USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 PHE N :NH3+ 162:sc= 0.161 (180deg=0.0668) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 4 GLN : amide:sc= 0.347 K(o=0.35,f=-4.5!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.669 -0.393 0.122 1.00 0.00 N ATOM 2 CA PHE A 1 2.581 -0.115 -1.049 1.00 0.00 C ATOM 3 C PHE A 1 2.781 -1.319 -2.039 1.00 0.00 C ATOM 4 O PHE A 1 2.970 -1.126 -3.240 1.00 0.00 O ATOM 5 CB PHE A 1 3.957 0.364 -0.500 1.00 0.00 C ATOM 6 CG PHE A 1 3.954 1.497 0.554 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.572 2.797 0.210 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.233 1.196 1.894 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.476 3.784 1.190 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.138 2.184 2.871 1.00 0.00 C ATOM 11 CZ PHE A 1 3.760 3.476 2.519 1.00 0.00 C ATOM 0 H1 PHE A 1 1.830 0.318 0.864 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.678 -0.349 -0.191 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.870 -1.340 0.501 1.00 0.00 H new ATOM 0 HA PHE A 1 2.093 0.655 -1.646 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.463 -0.498 -0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.560 0.694 -1.346 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.350 3.038 -0.819 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.523 0.193 2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.182 4.787 0.919 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.358 1.947 3.902 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.687 4.242 3.277 1.00 0.00 H new ATOM 21 N GLN A 2 2.703 -2.547 -1.509 1.00 0.00 N ATOM 22 CA GLN A 2 2.571 -3.815 -2.263 1.00 0.00 C ATOM 23 C GLN A 2 1.374 -3.963 -3.250 1.00 0.00 C ATOM 24 O GLN A 2 1.531 -4.637 -4.271 1.00 0.00 O ATOM 25 CB GLN A 2 2.608 -4.948 -1.187 1.00 0.00 C ATOM 26 CG GLN A 2 1.638 -4.839 0.034 1.00 0.00 C ATOM 27 CD GLN A 2 1.565 -6.076 0.941 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.737 -7.220 0.533 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.267 -5.895 2.205 1.00 0.00 N ATOM 0 H GLN A 2 2.731 -2.698 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 2 3.396 -3.861 -2.974 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.404 -5.893 -1.691 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.625 -5.006 -0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.941 -3.985 0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.636 -4.626 -0.339 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.120 -4.952 2.564 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.182 -6.697 2.829 1.00 0.00 H new ATOM 38 N TRP A 3 0.192 -3.385 -2.958 1.00 0.00 N ATOM 39 CA TRP A 3 -1.023 -3.601 -3.790 1.00 0.00 C ATOM 40 C TRP A 3 -2.099 -2.470 -3.804 1.00 0.00 C ATOM 41 O TRP A 3 -3.261 -2.775 -4.078 1.00 0.00 O ATOM 42 CB TRP A 3 -1.623 -5.022 -3.522 1.00 0.00 C ATOM 43 CG TRP A 3 -1.783 -5.549 -2.082 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.176 -6.732 -1.635 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.502 -5.080 -0.998 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.526 -7.051 -0.311 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.349 -6.008 0.066 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.284 -3.919 -0.818 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.004 -5.788 1.300 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -3.935 -3.731 0.397 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.795 -4.647 1.446 1.00 0.00 C ATOM 0 H TRP A 3 0.046 -2.768 -2.159 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.659 -3.547 -4.816 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.610 -5.046 -3.984 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.002 -5.739 -4.059 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.513 -7.332 -2.241 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.240 -7.860 0.240 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.375 -3.190 -1.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.894 -6.489 2.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.561 -2.861 0.533 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.306 -4.469 2.381 1.00 0.00 H new ATOM 62 N GLN A 4 -1.770 -1.173 -3.606 1.00 0.00 N ATOM 63 CA GLN A 4 -2.807 -0.084 -3.483 1.00 0.00 C ATOM 64 C GLN A 4 -3.965 -0.020 -4.549 1.00 0.00 C ATOM 65 O GLN A 4 -5.116 0.271 -4.221 1.00 0.00 O ATOM 66 CB GLN A 4 -2.102 1.291 -3.232 1.00 0.00 C ATOM 67 CG GLN A 4 -1.932 2.326 -4.392 1.00 0.00 C ATOM 68 CD GLN A 4 -1.060 2.047 -5.628 1.00 0.00 C ATOM 69 OE1 GLN A 4 -0.867 2.923 -6.468 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.545 0.861 -5.832 1.00 0.00 N ATOM 0 H GLN A 4 -0.809 -0.842 -3.527 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.394 -0.372 -2.611 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.650 1.791 -2.434 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.105 1.075 -2.847 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.933 2.548 -4.761 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.548 3.241 -3.940 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.691 0.117 -5.149 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.002 0.681 -6.674 1.00 0.00 H new ATOM 79 N ARG A 5 -3.626 -0.316 -5.811 1.00 0.00 N ATOM 80 CA ARG A 5 -4.587 -0.484 -6.931 1.00 0.00 C ATOM 81 C ARG A 5 -4.660 -1.947 -7.520 1.00 0.00 C ATOM 82 O ARG A 5 -5.052 -2.112 -8.679 1.00 0.00 O ATOM 83 CB ARG A 5 -4.140 0.610 -7.955 1.00 0.00 C ATOM 84 CG ARG A 5 -4.815 1.990 -7.725 1.00 0.00 C ATOM 85 CD ARG A 5 -4.383 3.107 -8.695 1.00 0.00 C ATOM 86 NE ARG A 5 -3.006 3.585 -8.383 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.335 4.511 -9.060 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.827 5.167 -10.082 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.120 4.773 -8.677 1.00 0.00 N ATOM 0 H ARG A 5 -2.656 -0.450 -6.097 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.621 -0.351 -6.612 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.058 0.730 -7.897 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.369 0.267 -8.964 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.895 1.864 -7.800 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.602 2.314 -6.706 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.420 2.737 -9.720 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.084 3.940 -8.631 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.538 3.165 -7.580 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.778 4.978 -10.400 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.259 5.867 -10.560 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.717 4.274 -7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.571 5.477 -9.170 1.00 0.00 H new ATOM 103 N ASN A 6 -4.333 -3.017 -6.755 1.00 0.00 N ATOM 104 CA ASN A 6 -4.180 -4.404 -7.302 1.00 0.00 C ATOM 105 C ASN A 6 -4.678 -5.533 -6.330 1.00 0.00 C ATOM 106 O ASN A 6 -3.965 -6.509 -6.072 1.00 0.00 O ATOM 107 CB ASN A 6 -2.690 -4.627 -7.715 1.00 0.00 C ATOM 108 CG ASN A 6 -2.150 -3.802 -8.888 1.00 0.00 C ATOM 109 OD1 ASN A 6 -1.411 -2.840 -8.719 1.00 0.00 O ATOM 110 ND2 ASN A 6 -2.503 -4.138 -10.106 1.00 0.00 N ATOM 0 H ASN A 6 -4.168 -2.953 -5.751 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.829 -4.482 -8.175 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.066 -4.423 -6.845 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.563 -5.682 -7.959 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.162 -3.600 -10.903 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.118 -4.938 -10.256 1.00 0.00 H new ATOM 117 N ILE A 7 -5.937 -5.467 -5.859 1.00 0.00 N ATOM 118 CA ILE A 7 -6.555 -6.541 -5.000 1.00 0.00 C ATOM 119 C ILE A 7 -7.493 -7.519 -5.777 1.00 0.00 C ATOM 120 O ILE A 7 -7.684 -8.649 -5.329 1.00 0.00 O ATOM 121 CB ILE A 7 -7.250 -6.063 -3.664 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.257 -4.543 -3.339 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.739 -6.905 -2.463 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.930 -3.980 -2.815 1.00 0.00 C ATOM 0 H ILE A 7 -6.563 -4.685 -6.050 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.666 -7.089 -4.688 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.308 -6.247 -3.853 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.534 -3.997 -4.240 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.033 -4.350 -2.598 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.225 -6.566 -1.548 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.973 -7.956 -2.630 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.660 -6.784 -2.367 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.039 -2.913 -2.619 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.656 -4.492 -1.893 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.150 -4.133 -3.561 1.00 0.00 H new ATOM 136 N ARG A 8 -8.056 -7.141 -6.941 1.00 0.00 N ATOM 137 CA ARG A 8 -8.788 -8.098 -7.824 1.00 0.00 C ATOM 138 C ARG A 8 -7.878 -9.090 -8.653 1.00 0.00 C ATOM 139 O ARG A 8 -8.398 -9.967 -9.351 1.00 0.00 O ATOM 140 CB ARG A 8 -9.795 -7.336 -8.726 1.00 0.00 C ATOM 141 CG ARG A 8 -10.786 -6.381 -8.007 1.00 0.00 C ATOM 142 CD ARG A 8 -11.737 -5.641 -8.963 1.00 0.00 C ATOM 143 NE ARG A 8 -12.493 -4.633 -8.172 1.00 0.00 N ATOM 144 CZ ARG A 8 -13.346 -3.735 -8.668 1.00 0.00 C ATOM 145 NH1 ARG A 8 -13.695 -3.686 -9.930 1.00 0.00 N ATOM 146 NH2 ARG A 8 -13.863 -2.860 -7.854 1.00 0.00 N ATOM 0 H ARG A 8 -8.024 -6.186 -7.299 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.334 -8.758 -7.150 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.229 -6.755 -9.454 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.374 -8.070 -9.286 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.377 -6.955 -7.294 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.219 -5.648 -7.434 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.174 -5.155 -9.760 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.422 -6.343 -9.439 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.346 -4.628 -7.163 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.309 -4.359 -10.592 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.353 -2.975 -10.250 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.613 -2.873 -6.865 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.518 -2.161 -8.205 1.00 0.00 H new ATOM 160 N LYS A 9 -6.536 -8.991 -8.542 1.00 0.00 N ATOM 161 CA LYS A 9 -5.617 -10.151 -8.688 1.00 0.00 C ATOM 162 C LYS A 9 -5.635 -11.123 -7.451 1.00 0.00 C ATOM 163 O LYS A 9 -5.846 -12.324 -7.628 1.00 0.00 O ATOM 164 CB LYS A 9 -4.167 -9.651 -8.973 1.00 0.00 C ATOM 165 CG LYS A 9 -3.908 -8.841 -10.268 1.00 0.00 C ATOM 166 CD LYS A 9 -4.075 -9.646 -11.587 1.00 0.00 C ATOM 167 CE LYS A 9 -5.235 -9.201 -12.503 1.00 0.00 C ATOM 168 NZ LYS A 9 -4.882 -7.951 -13.235 1.00 0.00 N ATOM 0 H LYS A 9 -6.057 -8.111 -8.350 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.979 -10.734 -9.535 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.856 -9.036 -8.129 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.513 -10.523 -8.990 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.589 -7.990 -10.290 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.896 -8.438 -10.231 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.145 -9.579 -12.152 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.219 -10.696 -11.334 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.465 -9.993 -13.216 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.133 -9.038 -11.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.676 -7.670 -13.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.685 -7.192 -12.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.038 -8.118 -13.820 1.00 0.00 H new ATOM 182 N VAL A 10 -5.430 -10.617 -6.214 1.00 0.00 N ATOM 183 CA VAL A 10 -5.426 -11.438 -4.962 1.00 0.00 C ATOM 184 C VAL A 10 -6.902 -11.604 -4.453 1.00 0.00 C ATOM 185 O VAL A 10 -7.355 -10.935 -3.518 1.00 0.00 O ATOM 186 CB VAL A 10 -4.448 -10.803 -3.902 1.00 0.00 C ATOM 187 CG1 VAL A 10 -4.346 -11.637 -2.600 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.993 -10.601 -4.398 1.00 0.00 C ATOM 0 H VAL A 10 -5.261 -9.625 -6.046 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.044 -12.441 -5.152 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.908 -9.832 -3.720 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.658 -11.150 -1.909 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.331 -11.713 -2.139 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.977 -12.635 -2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.395 -10.159 -3.601 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.568 -11.564 -4.680 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.992 -9.937 -5.263 1.00 0.00 H new ATOM 198 N ARG A 11 -7.661 -12.499 -5.106 1.00 0.00 N ATOM 199 CA ARG A 11 -9.131 -12.606 -4.906 1.00 0.00 C ATOM 200 C ARG A 11 -9.500 -13.435 -3.633 1.00 0.00 C ATOM 201 O ARG A 11 -9.532 -14.663 -3.620 1.00 0.00 O ATOM 202 CB ARG A 11 -9.746 -13.224 -6.192 1.00 0.00 C ATOM 203 CG ARG A 11 -9.790 -12.263 -7.400 1.00 0.00 C ATOM 204 CD ARG A 11 -10.520 -12.856 -8.614 1.00 0.00 C ATOM 205 NE ARG A 11 -10.564 -11.801 -9.663 1.00 0.00 N ATOM 206 CZ ARG A 11 -11.642 -11.398 -10.334 1.00 0.00 C ATOM 207 NH1 ARG A 11 -12.830 -11.935 -10.206 1.00 0.00 N ATOM 208 NH2 ARG A 11 -11.503 -10.408 -11.165 1.00 0.00 N ATOM 0 H ARG A 11 -7.287 -13.165 -5.782 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.545 -11.612 -4.734 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.171 -14.108 -6.467 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.760 -13.558 -5.971 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.284 -11.338 -7.103 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.771 -12.003 -7.687 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.000 -13.741 -8.981 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.528 -13.169 -8.341 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.682 -11.341 -9.890 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.972 -12.712 -9.560 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.613 -11.576 -10.752 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.591 -9.967 -11.285 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.306 -10.072 -11.697 1.00 0.00 H new