USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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+ -175:sc=-0.00421 (180deg=-0.0333) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 70:sc= -0.0487 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.087 8.052 -7.953 1.00 0.00 N ATOM 2 CA GLU A 1 1.054 9.036 -9.080 1.00 0.00 C ATOM 3 C GLU A 1 0.314 8.588 -10.394 1.00 0.00 C ATOM 4 O GLU A 1 -0.114 9.453 -11.166 1.00 0.00 O ATOM 5 CB GLU A 1 2.501 9.532 -9.378 1.00 0.00 C ATOM 6 CG GLU A 1 3.257 10.295 -8.247 1.00 0.00 C ATOM 7 CD GLU A 1 2.652 11.605 -7.769 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.935 12.654 -8.383 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.940 11.595 -6.742 1.00 0.00 O ATOM 0 H1 GLU A 1 1.526 8.493 -7.120 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.117 7.759 -7.719 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.642 7.219 -8.236 1.00 0.00 H new ATOM 0 HA GLU A 1 0.426 9.852 -8.723 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.101 8.666 -9.656 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.458 10.184 -10.251 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.342 9.629 -7.388 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.270 10.498 -8.595 1.00 0.00 H new ATOM 17 N LEU A 2 0.179 7.278 -10.690 1.00 0.00 N ATOM 18 CA LEU A 2 -0.546 6.780 -11.897 1.00 0.00 C ATOM 19 C LEU A 2 -2.016 6.346 -11.521 1.00 0.00 C ATOM 20 O LEU A 2 -2.819 7.200 -11.135 1.00 0.00 O ATOM 21 CB LEU A 2 0.345 5.715 -12.628 1.00 0.00 C ATOM 22 CG LEU A 2 1.676 6.096 -13.335 1.00 0.00 C ATOM 23 CD1 LEU A 2 1.515 7.260 -14.326 1.00 0.00 C ATOM 24 CD2 LEU A 2 2.837 6.373 -12.366 1.00 0.00 C ATOM 0 H LEU A 2 0.564 6.533 -10.109 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.701 7.568 -12.634 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.589 4.951 -11.890 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.286 5.242 -13.381 1.00 0.00 H new ATOM 0 HG LEU A 2 1.941 5.204 -13.902 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.477 7.480 -14.788 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.797 6.984 -15.098 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.157 8.142 -13.796 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.731 6.632 -12.934 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.572 7.201 -11.708 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.032 5.483 -11.768 1.00 0.00 H new ATOM 36 N LEU A 3 -2.405 5.062 -11.651 1.00 0.00 N ATOM 37 CA LEU A 3 -3.723 4.544 -11.183 1.00 0.00 C ATOM 38 C LEU A 3 -3.980 4.632 -9.631 1.00 0.00 C ATOM 39 O LEU A 3 -3.083 4.451 -8.804 1.00 0.00 O ATOM 40 CB LEU A 3 -3.993 3.118 -11.768 1.00 0.00 C ATOM 41 CG LEU A 3 -2.977 1.957 -11.539 1.00 0.00 C ATOM 42 CD1 LEU A 3 -3.677 0.590 -11.638 1.00 0.00 C ATOM 43 CD2 LEU A 3 -1.828 1.948 -12.566 1.00 0.00 C ATOM 0 H LEU A 3 -1.819 4.347 -12.083 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.466 5.233 -11.586 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.953 2.786 -11.373 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.113 3.231 -12.845 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.568 2.127 -10.543 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.949 -0.204 -11.475 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.459 0.526 -10.882 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.120 0.479 -12.628 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.156 1.117 -12.353 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.238 1.835 -13.570 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.277 2.886 -12.503 1.00 0.00 H new ATOM 55 N GLU A 4 -5.238 4.934 -9.254 1.00 0.00 N ATOM 56 CA GLU A 4 -5.671 5.021 -7.826 1.00 0.00 C ATOM 57 C GLU A 4 -5.709 3.668 -7.023 1.00 0.00 C ATOM 58 O GLU A 4 -5.148 3.583 -5.922 1.00 0.00 O ATOM 59 CB GLU A 4 -6.986 5.852 -7.757 1.00 0.00 C ATOM 60 CG GLU A 4 -8.274 5.247 -8.389 1.00 0.00 C ATOM 61 CD GLU A 4 -9.507 6.121 -8.263 1.00 0.00 C ATOM 62 OE1 GLU A 4 -10.196 6.036 -7.225 1.00 0.00 O ATOM 63 OE2 GLU A 4 -9.809 6.872 -9.212 1.00 0.00 O ATOM 0 H GLU A 4 -5.987 5.125 -9.919 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.884 5.543 -7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.195 6.057 -6.707 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.799 6.812 -8.238 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.088 5.053 -9.445 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.477 4.285 -7.919 1.00 0.00 H new ATOM 70 N LEU A 5 -6.337 2.607 -7.568 1.00 0.00 N ATOM 71 CA LEU A 5 -6.102 1.204 -7.117 1.00 0.00 C ATOM 72 C LEU A 5 -4.620 0.744 -7.347 1.00 0.00 C ATOM 73 O LEU A 5 -4.040 1.008 -8.398 1.00 0.00 O ATOM 74 CB LEU A 5 -7.076 0.202 -7.805 1.00 0.00 C ATOM 75 CG LEU A 5 -8.595 0.513 -7.815 1.00 0.00 C ATOM 76 CD1 LEU A 5 -9.344 -0.564 -8.614 1.00 0.00 C ATOM 77 CD2 LEU A 5 -9.191 0.625 -6.404 1.00 0.00 C ATOM 0 H LEU A 5 -7.016 2.687 -8.325 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.297 1.200 -6.045 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.756 0.092 -8.841 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.942 -0.768 -7.326 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.717 1.486 -8.291 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.411 -0.339 -8.617 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.974 -0.580 -9.639 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.180 -1.538 -8.154 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.256 0.844 -6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.048 -0.316 -5.873 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.692 1.427 -5.861 1.00 0.00 H new ATOM 89 N ASP A 6 -4.024 0.130 -6.315 1.00 0.00 N ATOM 90 CA ASP A 6 -2.546 0.083 -6.132 1.00 0.00 C ATOM 91 C ASP A 6 -1.797 1.470 -6.215 1.00 0.00 C ATOM 92 O ASP A 6 -1.300 1.923 -7.244 1.00 0.00 O ATOM 93 CB ASP A 6 -1.861 -1.169 -6.730 1.00 0.00 C ATOM 94 CG ASP A 6 -1.527 -1.194 -8.212 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.363 -1.668 -9.011 1.00 0.00 O ATOM 96 OD2 ASP A 6 -0.387 -0.834 -8.564 1.00 0.00 O ATOM 0 H ASP A 6 -4.542 -0.350 -5.579 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.405 -0.108 -5.068 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.933 -1.329 -6.182 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.504 -2.025 -6.524 1.00 0.00 H new ATOM 101 N LYS A 7 -1.724 2.154 -5.061 1.00 0.00 N ATOM 102 CA LYS A 7 -0.954 3.417 -4.930 1.00 0.00 C ATOM 103 C LYS A 7 0.565 3.152 -4.750 1.00 0.00 C ATOM 104 O LYS A 7 1.376 3.589 -5.567 1.00 0.00 O ATOM 105 CB LYS A 7 -1.585 4.231 -3.765 1.00 0.00 C ATOM 106 CG LYS A 7 -0.956 5.630 -3.571 1.00 0.00 C ATOM 107 CD LYS A 7 -1.743 6.469 -2.546 1.00 0.00 C ATOM 108 CE LYS A 7 -1.288 7.938 -2.455 1.00 0.00 C ATOM 109 NZ LYS A 7 0.033 8.052 -1.766 1.00 0.00 N ATOM 0 H LYS A 7 -2.187 1.859 -4.201 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.018 4.004 -5.846 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.653 4.345 -3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.481 3.664 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.076 5.522 -3.238 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.930 6.153 -4.527 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.801 6.443 -2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.645 6.008 -1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.217 8.362 -3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.035 8.520 -1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.315 9.052 -1.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.044 7.668 -0.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.749 7.515 -2.296 1.00 0.00 H new ATOM 123 N TRP A 8 0.963 2.504 -3.639 1.00 0.00 N ATOM 124 CA TRP A 8 2.402 2.344 -3.308 1.00 0.00 C ATOM 125 C TRP A 8 3.252 1.255 -4.056 1.00 0.00 C ATOM 126 O TRP A 8 4.455 1.158 -3.807 1.00 0.00 O ATOM 127 CB TRP A 8 2.537 2.495 -1.761 1.00 0.00 C ATOM 128 CG TRP A 8 2.858 3.941 -1.320 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.195 4.649 -0.294 1.00 0.00 C ATOM 130 CD2 TRP A 8 3.888 4.784 -1.740 1.00 0.00 C ATOM 131 NE1 TRP A 8 2.784 5.909 -0.050 1.00 0.00 N ATOM 132 CE2 TRP A 8 3.853 5.948 -0.939 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.913 4.620 -2.723 1.00 0.00 C ATOM 134 CZ2 TRP A 8 4.877 6.918 -1.048 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.888 5.610 -2.834 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.882 6.729 -2.005 1.00 0.00 C ATOM 0 H TRP A 8 0.324 2.087 -2.962 1.00 0.00 H new ATOM 0 HA TRP A 8 2.962 3.146 -3.788 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.609 2.175 -1.288 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.323 1.829 -1.404 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.337 4.271 0.242 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.494 6.622 0.620 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.931 3.751 -3.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.884 7.787 -0.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.664 5.507 -3.578 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.667 7.465 -2.102 1.00 0.00 H new ATOM 147 N ALA A 9 2.661 0.556 -5.040 1.00 0.00 N ATOM 148 CA ALA A 9 3.381 -0.210 -6.092 1.00 0.00 C ATOM 149 C ALA A 9 3.006 0.139 -7.593 1.00 0.00 C ATOM 150 O ALA A 9 2.914 -0.769 -8.424 1.00 0.00 O ATOM 151 CB ALA A 9 3.027 -1.662 -5.701 1.00 0.00 C ATOM 0 H ALA A 9 1.647 0.502 -5.135 1.00 0.00 H new ATOM 0 HA ALA A 9 4.446 0.020 -6.108 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.497 -2.352 -6.401 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.388 -1.866 -4.693 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.945 -1.794 -5.733 1.00 0.00 H new ATOM 157 N SER A 10 2.869 1.428 -7.972 1.00 0.00 N ATOM 158 CA SER A 10 2.610 1.849 -9.396 1.00 0.00 C ATOM 159 C SER A 10 3.675 2.849 -9.965 1.00 0.00 C ATOM 160 O SER A 10 4.215 2.660 -11.059 1.00 0.00 O ATOM 161 CB SER A 10 1.173 2.409 -9.530 1.00 0.00 C ATOM 162 OG SER A 10 0.860 2.675 -10.901 1.00 0.00 O ATOM 0 H SER A 10 2.931 2.210 -7.320 1.00 0.00 H new ATOM 0 HA SER A 10 2.706 0.954 -10.011 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.459 1.694 -9.121 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.078 3.324 -8.946 1.00 0.00 H new ATOM 0 HG SER A 10 0.771 1.828 -11.386 1.00 0.00 H new ATOM 168 N LEU A 11 3.955 3.940 -9.236 1.00 0.00 N ATOM 169 CA LEU A 11 5.246 4.673 -9.331 1.00 0.00 C ATOM 170 C LEU A 11 6.454 3.903 -8.679 1.00 0.00 C ATOM 171 O LEU A 11 6.270 2.908 -7.976 1.00 0.00 O ATOM 172 CB LEU A 11 4.983 6.116 -8.781 1.00 0.00 C ATOM 173 CG LEU A 11 4.769 6.427 -7.266 1.00 0.00 C ATOM 174 CD1 LEU A 11 3.675 5.602 -6.568 1.00 0.00 C ATOM 175 CD2 LEU A 11 6.061 6.352 -6.439 1.00 0.00 C ATOM 0 H LEU A 11 3.303 4.345 -8.565 1.00 0.00 H new ATOM 0 HA LEU A 11 5.581 4.749 -10.366 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.825 6.728 -9.106 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.100 6.488 -9.300 1.00 0.00 H new ATOM 0 HG LEU A 11 4.418 7.459 -7.295 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.609 5.897 -5.521 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.717 5.781 -7.056 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.922 4.542 -6.632 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.839 6.579 -5.396 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.481 5.349 -6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.781 7.075 -6.823 1.00 0.00 H new ATOM 187 N TRP A 12 7.693 4.389 -8.899 1.00 0.00 N ATOM 188 CA TRP A 12 8.945 3.746 -8.383 1.00 0.00 C ATOM 189 C TRP A 12 8.958 3.234 -6.879 1.00 0.00 C ATOM 190 O TRP A 12 8.532 3.938 -5.962 1.00 0.00 O ATOM 191 CB TRP A 12 10.124 4.723 -8.751 1.00 0.00 C ATOM 192 CG TRP A 12 11.343 4.860 -7.809 1.00 0.00 C ATOM 193 CD1 TRP A 12 12.626 4.301 -7.995 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.431 5.591 -6.630 1.00 0.00 C ATOM 195 NE1 TRP A 12 13.514 4.665 -6.958 1.00 0.00 N ATOM 196 CE2 TRP A 12 12.746 5.456 -6.121 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.472 6.378 -5.936 1.00 0.00 C ATOM 198 CZ2 TRP A 12 13.117 6.114 -4.924 1.00 0.00 C ATOM 199 CZ3 TRP A 12 10.859 7.013 -4.755 1.00 0.00 C ATOM 200 CH2 TRP A 12 12.160 6.886 -4.258 1.00 0.00 C ATOM 0 H TRP A 12 7.866 5.237 -9.438 1.00 0.00 H new ATOM 0 HA TRP A 12 9.049 2.778 -8.874 1.00 0.00 H new ATOM 0 HB2 TRP A 12 10.502 4.420 -9.727 1.00 0.00 H new ATOM 0 HB3 TRP A 12 9.694 5.718 -8.870 1.00 0.00 H new ATOM 0 HD1 TRP A 12 12.896 3.671 -8.830 1.00 0.00 H new ATOM 0 HE1 TRP A 12 14.494 4.405 -6.851 1.00 0.00 H new ATOM 0 HE3 TRP A 12 9.466 6.482 -6.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 14.119 6.022 -4.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 10.141 7.613 -4.215 1.00 0.00 H new ATOM 0 HH2 TRP A 12 12.430 7.393 -3.344 1.00 0.00 H new ATOM 211 N ASN A 13 9.514 2.082 -6.482 1.00 0.00 N ATOM 212 CA ASN A 13 9.998 1.006 -7.399 1.00 0.00 C ATOM 213 C ASN A 13 8.843 0.119 -7.955 1.00 0.00 C ATOM 214 O ASN A 13 8.325 -0.748 -7.211 1.00 0.00 O ATOM 215 CB ASN A 13 11.076 0.153 -6.686 1.00 0.00 C ATOM 216 CG ASN A 13 12.403 0.860 -6.413 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.260 1.018 -7.275 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.650 1.260 -5.194 1.00 0.00 N ATOM 219 OXT ASN A 13 8.701 0.087 -9.198 1.00 0.00 O ATOM 0 H ASN A 13 9.649 1.854 -5.497 1.00 0.00 H new ATOM 0 HA ASN A 13 10.444 1.490 -8.268 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.669 -0.196 -5.737 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.274 -0.731 -7.292 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.545 1.696 -4.972 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.948 1.136 -4.465 1.00 0.00 H new TER 226 ASN A 13