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+ -123:sc= 0.404 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 4 GLN : amide:sc= -1.46 K(o=-1.5,f=0.00055) USER MOD Single : A 6 ASN : amide:sc= -0.161 K(o=-0.16,f=-0.74) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.495 0.720 -0.125 1.00 0.00 N ATOM 2 CA PHE A 1 2.554 0.473 -1.170 1.00 0.00 C ATOM 3 C PHE A 1 2.860 -0.968 -1.699 1.00 0.00 C ATOM 4 O PHE A 1 3.429 -1.110 -2.783 1.00 0.00 O ATOM 5 CB PHE A 1 3.861 1.201 -0.731 1.00 0.00 C ATOM 6 CG PHE A 1 4.288 1.233 0.758 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.770 0.090 1.405 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.111 2.412 1.493 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.061 0.127 2.769 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.402 2.447 2.854 1.00 0.00 C ATOM 11 CZ PHE A 1 4.875 1.304 3.491 1.00 0.00 C ATOM 0 H1 PHE A 1 0.797 1.398 -0.492 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.020 -0.176 0.106 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.937 1.108 0.732 1.00 0.00 H new ATOM 0 HA PHE A 1 2.087 0.881 -2.066 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.682 0.751 -1.290 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.778 2.236 -1.063 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.917 -0.823 0.847 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.746 3.301 1.000 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.431 -0.758 3.266 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.261 3.359 3.414 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.098 1.329 4.547 1.00 0.00 H new ATOM 21 N GLN A 2 2.465 -2.018 -0.980 1.00 0.00 N ATOM 22 CA GLN A 2 2.467 -3.423 -1.471 1.00 0.00 C ATOM 23 C GLN A 2 1.414 -3.786 -2.568 1.00 0.00 C ATOM 24 O GLN A 2 1.701 -4.646 -3.406 1.00 0.00 O ATOM 25 CB GLN A 2 2.408 -4.359 -0.226 1.00 0.00 C ATOM 26 CG GLN A 2 1.416 -3.992 0.916 1.00 0.00 C ATOM 27 CD GLN A 2 1.232 -5.073 1.992 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.091 -6.261 1.725 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.215 -4.707 3.251 1.00 0.00 N ATOM 0 H GLN A 2 2.126 -1.930 -0.022 1.00 0.00 H new ATOM 0 HA GLN A 2 3.394 -3.568 -2.026 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.161 -5.362 -0.574 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.409 -4.408 0.203 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.763 -3.078 1.397 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.444 -3.771 0.475 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.330 -3.724 3.498 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.086 -5.405 3.983 1.00 0.00 H new ATOM 38 N TRP A 3 0.213 -3.177 -2.574 1.00 0.00 N ATOM 39 CA TRP A 3 -0.878 -3.547 -3.521 1.00 0.00 C ATOM 40 C TRP A 3 -1.954 -2.451 -3.825 1.00 0.00 C ATOM 41 O TRP A 3 -3.084 -2.802 -4.165 1.00 0.00 O ATOM 42 CB TRP A 3 -1.502 -4.926 -3.126 1.00 0.00 C ATOM 43 CG TRP A 3 -1.781 -5.276 -1.654 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.238 -6.406 -1.025 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.560 -4.660 -0.694 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.686 -6.544 0.301 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.504 -5.445 0.486 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.321 -3.471 -0.721 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.234 -5.055 1.633 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.046 -3.114 0.412 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.001 -3.889 1.577 1.00 0.00 C ATOM 0 H TRP A 3 -0.035 -2.422 -1.934 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.384 -3.640 -4.488 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.448 -5.013 -3.660 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.842 -5.700 -3.519 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.554 -7.091 -1.504 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.460 -7.281 0.969 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.340 -2.850 -1.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.199 -5.648 2.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.655 -2.222 0.392 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.567 -3.581 2.444 1.00 0.00 H new ATOM 62 N GLN A 4 -1.640 -1.140 -3.792 1.00 0.00 N ATOM 63 CA GLN A 4 -2.668 -0.044 -3.884 1.00 0.00 C ATOM 64 C GLN A 4 -3.772 -0.114 -5.004 1.00 0.00 C ATOM 65 O GLN A 4 -4.944 0.184 -4.761 1.00 0.00 O ATOM 66 CB GLN A 4 -1.941 1.337 -3.796 1.00 0.00 C ATOM 67 CG GLN A 4 -1.463 2.072 -5.086 1.00 0.00 C ATOM 68 CD GLN A 4 -0.282 1.545 -5.911 1.00 0.00 C ATOM 69 OE1 GLN A 4 0.578 2.296 -6.355 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.220 0.276 -6.221 1.00 0.00 N ATOM 0 H GLN A 4 -0.683 -0.798 -3.702 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.316 -0.205 -3.022 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.609 2.018 -3.269 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.064 1.198 -3.163 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.320 2.127 -5.757 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.218 3.094 -4.797 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.923 -0.371 -5.865 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.532 -0.067 -6.819 1.00 0.00 H new ATOM 79 N ARG A 5 -3.381 -0.543 -6.212 1.00 0.00 N ATOM 80 CA ARG A 5 -4.299 -0.864 -7.337 1.00 0.00 C ATOM 81 C ARG A 5 -4.474 -2.392 -7.676 1.00 0.00 C ATOM 82 O ARG A 5 -5.000 -2.704 -8.748 1.00 0.00 O ATOM 83 CB ARG A 5 -3.756 -0.006 -8.528 1.00 0.00 C ATOM 84 CG ARG A 5 -4.345 1.427 -8.654 1.00 0.00 C ATOM 85 CD ARG A 5 -5.699 1.538 -9.389 1.00 0.00 C ATOM 86 NE ARG A 5 -6.840 1.106 -8.532 1.00 0.00 N ATOM 87 CZ ARG A 5 -8.059 0.789 -8.969 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.427 0.876 -10.224 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.935 0.374 -8.100 1.00 0.00 N ATOM 0 H ARG A 5 -2.399 -0.683 -6.449 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.327 -0.616 -7.072 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.673 0.074 -8.429 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.953 -0.542 -9.456 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.463 1.840 -7.652 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.619 2.053 -9.173 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.855 2.569 -9.707 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.672 0.927 -10.291 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.674 1.048 -7.527 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.765 1.201 -10.928 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.376 0.618 -10.496 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.680 0.299 -7.115 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.876 0.124 -8.404 1.00 0.00 H new ATOM 103 N ASN A 6 -4.097 -3.348 -6.796 1.00 0.00 N ATOM 104 CA ASN A 6 -4.007 -4.799 -7.144 1.00 0.00 C ATOM 105 C ASN A 6 -4.571 -5.723 -6.012 1.00 0.00 C ATOM 106 O ASN A 6 -3.821 -6.447 -5.350 1.00 0.00 O ATOM 107 CB ASN A 6 -2.522 -5.136 -7.479 1.00 0.00 C ATOM 108 CG ASN A 6 -1.999 -4.591 -8.815 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.640 -4.683 -9.856 1.00 0.00 O ATOM 110 ND2 ASN A 6 -0.816 -4.035 -8.850 1.00 0.00 N ATOM 0 H ASN A 6 -3.846 -3.145 -5.828 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.633 -4.993 -8.015 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.892 -4.749 -6.678 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.406 -6.220 -7.480 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.442 -3.687 -9.733 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.267 -3.949 -7.994 1.00 0.00 H new ATOM 117 N ILE A 7 -5.905 -5.747 -5.827 1.00 0.00 N ATOM 118 CA ILE A 7 -6.580 -6.640 -4.817 1.00 0.00 C ATOM 119 C ILE A 7 -7.583 -7.650 -5.465 1.00 0.00 C ATOM 120 O ILE A 7 -7.653 -8.799 -5.031 1.00 0.00 O ATOM 121 CB ILE A 7 -7.238 -5.933 -3.563 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.145 -4.384 -3.440 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.796 -6.636 -2.251 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.800 -3.830 -2.954 1.00 0.00 C ATOM 0 H ILE A 7 -6.553 -5.163 -6.356 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.730 -7.188 -4.410 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.304 -6.067 -3.748 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.365 -3.948 -4.414 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.924 -4.046 -2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.257 -6.138 -1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.109 -7.680 -2.274 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.711 -6.585 -2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.850 -2.742 -2.907 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.580 -4.227 -1.963 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.013 -4.127 -3.647 1.00 0.00 H new ATOM 136 N ARG A 8 -8.376 -7.253 -6.479 1.00 0.00 N ATOM 137 CA ARG A 8 -9.304 -8.185 -7.185 1.00 0.00 C ATOM 138 C ARG A 8 -8.619 -9.214 -8.153 1.00 0.00 C ATOM 139 O ARG A 8 -9.188 -10.285 -8.394 1.00 0.00 O ATOM 140 CB ARG A 8 -10.412 -7.363 -7.888 1.00 0.00 C ATOM 141 CG ARG A 8 -11.362 -6.596 -6.931 1.00 0.00 C ATOM 142 CD ARG A 8 -12.470 -5.797 -7.655 1.00 0.00 C ATOM 143 NE ARG A 8 -13.794 -5.978 -6.996 1.00 0.00 N ATOM 144 CZ ARG A 8 -14.278 -5.260 -5.981 1.00 0.00 C ATOM 145 NH1 ARG A 8 -13.626 -4.281 -5.406 1.00 0.00 N ATOM 146 NH2 ARG A 8 -15.464 -5.555 -5.531 1.00 0.00 N ATOM 0 H ARG A 8 -8.399 -6.297 -6.834 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.743 -8.825 -6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.941 -6.646 -8.561 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.007 -8.036 -8.505 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.828 -7.308 -6.250 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.772 -5.911 -6.322 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.209 -4.739 -7.665 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.533 -6.120 -8.694 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.389 -6.724 -7.356 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.692 -4.030 -5.731 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.052 -3.769 -4.633 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.995 -6.316 -5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.862 -5.025 -4.756 1.00 0.00 H new ATOM 160 N LYS A 9 -7.406 -8.926 -8.672 1.00 0.00 N ATOM 161 CA LYS A 9 -6.474 -9.975 -9.171 1.00 0.00 C ATOM 162 C LYS A 9 -5.774 -10.842 -8.065 1.00 0.00 C ATOM 163 O LYS A 9 -5.706 -12.064 -8.221 1.00 0.00 O ATOM 164 CB LYS A 9 -5.498 -9.369 -10.218 1.00 0.00 C ATOM 165 CG LYS A 9 -4.344 -8.470 -9.695 1.00 0.00 C ATOM 166 CD LYS A 9 -3.485 -7.834 -10.808 1.00 0.00 C ATOM 167 CE LYS A 9 -2.570 -8.813 -11.582 1.00 0.00 C ATOM 168 NZ LYS A 9 -2.724 -8.628 -13.052 1.00 0.00 N ATOM 0 H LYS A 9 -7.044 -7.976 -8.759 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.090 -10.720 -9.674 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.054 -10.192 -10.778 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.086 -8.783 -10.924 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.767 -7.676 -9.079 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.699 -9.065 -9.049 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.149 -7.344 -11.520 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.863 -7.056 -10.364 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.531 -8.650 -11.297 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.817 -9.840 -11.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.102 -9.294 -13.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.712 -8.807 -13.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.466 -7.654 -13.308 1.00 0.00 H new ATOM 182 N VAL A 10 -5.289 -10.250 -6.949 1.00 0.00 N ATOM 183 CA VAL A 10 -4.729 -11.015 -5.784 1.00 0.00 C ATOM 184 C VAL A 10 -5.917 -11.475 -4.860 1.00 0.00 C ATOM 185 O VAL A 10 -6.151 -10.937 -3.774 1.00 0.00 O ATOM 186 CB VAL A 10 -3.621 -10.173 -5.046 1.00 0.00 C ATOM 187 CG1 VAL A 10 -2.935 -10.963 -3.904 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.482 -9.646 -5.954 1.00 0.00 C ATOM 0 H VAL A 10 -5.270 -9.238 -6.820 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.219 -11.918 -6.120 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.192 -9.326 -4.665 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.180 -10.335 -3.430 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.681 -11.255 -3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.460 -11.855 -4.313 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.770 -9.079 -5.353 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.972 -10.487 -6.423 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.901 -9.000 -6.725 1.00 0.00 H new ATOM 198 N ARG A 11 -6.709 -12.446 -5.346 1.00 0.00 N ATOM 199 CA ARG A 11 -8.117 -12.625 -4.889 1.00 0.00 C ATOM 200 C ARG A 11 -8.308 -13.486 -3.600 1.00 0.00 C ATOM 201 O ARG A 11 -9.068 -13.128 -2.705 1.00 0.00 O ATOM 202 CB ARG A 11 -8.911 -13.176 -6.105 1.00 0.00 C ATOM 203 CG ARG A 11 -10.453 -13.038 -5.996 1.00 0.00 C ATOM 204 CD ARG A 11 -11.224 -13.457 -7.264 1.00 0.00 C ATOM 205 NE ARG A 11 -10.949 -12.500 -8.373 1.00 0.00 N ATOM 206 CZ ARG A 11 -11.363 -12.625 -9.629 1.00 0.00 C ATOM 207 NH1 ARG A 11 -12.163 -13.576 -10.042 1.00 0.00 N ATOM 208 NH2 ARG A 11 -10.942 -11.745 -10.488 1.00 0.00 N ATOM 0 H ARG A 11 -6.410 -13.120 -6.051 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.500 -11.657 -4.564 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.577 -12.657 -7.004 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.663 -14.230 -6.235 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.801 -13.642 -5.158 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.697 -12.001 -5.764 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.930 -14.464 -7.561 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.293 -13.486 -7.055 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.393 -11.675 -8.147 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.505 -14.276 -9.384 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.444 -13.616 -11.022 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.318 -10.996 -10.187 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.235 -11.803 -11.463 1.00 0.00 H new