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+ -139:sc= 0.362 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.27) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.725 0.559 -0.475 1.00 0.00 N ATOM 2 CA PHE A 1 2.542 0.281 -1.711 1.00 0.00 C ATOM 3 C PHE A 1 2.596 -1.146 -2.363 1.00 0.00 C ATOM 4 O PHE A 1 2.755 -1.254 -3.580 1.00 0.00 O ATOM 5 CB PHE A 1 3.976 0.793 -1.400 1.00 0.00 C ATOM 6 CG PHE A 1 4.763 0.180 -0.215 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.540 -0.971 -0.389 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.705 0.781 1.049 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.253 -1.506 0.682 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.418 0.246 2.118 1.00 0.00 C ATOM 11 CZ PHE A 1 6.194 -0.896 1.933 1.00 0.00 C ATOM 0 H1 PHE A 1 1.249 1.479 -0.573 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.012 -0.189 -0.355 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.349 0.579 0.357 1.00 0.00 H new ATOM 0 HA PHE A 1 1.999 0.798 -2.502 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.576 0.651 -2.299 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.909 1.867 -1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.587 -1.447 -1.358 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.103 1.666 1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.852 -2.394 0.542 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.370 0.716 3.089 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.751 -1.309 2.761 1.00 0.00 H new ATOM 21 N GLN A 2 2.479 -2.218 -1.571 1.00 0.00 N ATOM 22 CA GLN A 2 2.416 -3.629 -2.046 1.00 0.00 C ATOM 23 C GLN A 2 1.201 -4.027 -2.943 1.00 0.00 C ATOM 24 O GLN A 2 1.361 -4.851 -3.847 1.00 0.00 O ATOM 25 CB GLN A 2 2.582 -4.545 -0.796 1.00 0.00 C ATOM 26 CG GLN A 2 1.711 -4.233 0.455 1.00 0.00 C ATOM 27 CD GLN A 2 1.754 -5.303 1.549 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.127 -6.352 1.464 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.487 -5.087 2.616 1.00 0.00 N ATOM 0 H GLN A 2 2.423 -2.140 -0.556 1.00 0.00 H new ATOM 0 HA GLN A 2 3.233 -3.764 -2.755 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.373 -5.570 -1.102 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.628 -4.510 -0.492 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.038 -3.284 0.881 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.677 -4.100 0.137 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.016 -4.219 2.704 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.528 -5.787 3.357 1.00 0.00 H new ATOM 38 N TRP A 3 0.009 -3.458 -2.709 1.00 0.00 N ATOM 39 CA TRP A 3 -1.204 -3.736 -3.531 1.00 0.00 C ATOM 40 C TRP A 3 -2.240 -2.579 -3.699 1.00 0.00 C ATOM 41 O TRP A 3 -3.347 -2.832 -4.171 1.00 0.00 O ATOM 42 CB TRP A 3 -1.861 -5.080 -3.104 1.00 0.00 C ATOM 43 CG TRP A 3 -2.043 -5.400 -1.614 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.427 -6.489 -0.990 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.742 -4.753 -0.618 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.769 -6.592 0.370 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.588 -5.498 0.578 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.464 -3.540 -0.612 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.200 -5.055 1.770 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.052 -3.117 0.572 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.930 -3.865 1.748 1.00 0.00 C ATOM 0 H TRP A 3 -0.153 -2.794 -1.952 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.819 -3.825 -4.547 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.846 -5.122 -3.568 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.268 -5.885 -3.539 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.763 -7.174 -1.496 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.482 -7.303 1.042 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.557 -2.951 -1.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.105 -5.626 2.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.613 -2.194 0.586 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.407 -3.517 2.652 1.00 0.00 H new ATOM 62 N GLN A 4 -1.904 -1.318 -3.397 1.00 0.00 N ATOM 63 CA GLN A 4 -2.739 -0.098 -3.635 1.00 0.00 C ATOM 64 C GLN A 4 -3.716 -0.032 -4.859 1.00 0.00 C ATOM 65 O GLN A 4 -4.861 0.402 -4.702 1.00 0.00 O ATOM 66 CB GLN A 4 -1.782 1.130 -3.598 1.00 0.00 C ATOM 67 CG GLN A 4 -0.508 1.054 -4.495 1.00 0.00 C ATOM 68 CD GLN A 4 -0.077 2.359 -5.152 1.00 0.00 C ATOM 69 OE1 GLN A 4 0.293 3.334 -4.509 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.084 2.397 -6.461 1.00 0.00 N ATOM 0 H GLN A 4 -1.009 -1.094 -2.962 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.476 -0.119 -2.832 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.351 2.013 -3.889 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.463 1.282 -2.567 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.319 0.685 -3.888 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.682 0.316 -5.278 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.393 1.583 -6.993 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.219 3.240 -6.948 1.00 0.00 H new ATOM 79 N ARG A 5 -3.283 -0.488 -6.049 1.00 0.00 N ATOM 80 CA ARG A 5 -4.194 -0.720 -7.204 1.00 0.00 C ATOM 81 C ARG A 5 -4.271 -2.222 -7.700 1.00 0.00 C ATOM 82 O ARG A 5 -4.481 -2.472 -8.889 1.00 0.00 O ATOM 83 CB ARG A 5 -3.816 0.346 -8.292 1.00 0.00 C ATOM 84 CG ARG A 5 -4.960 1.105 -9.027 1.00 0.00 C ATOM 85 CD ARG A 5 -6.203 0.319 -9.500 1.00 0.00 C ATOM 86 NE ARG A 5 -7.157 0.165 -8.365 1.00 0.00 N ATOM 87 CZ ARG A 5 -8.154 -0.712 -8.299 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.502 -1.488 -9.294 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.818 -0.800 -7.183 1.00 0.00 N ATOM 0 H ARG A 5 -2.306 -0.706 -6.244 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.232 -0.574 -6.906 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.178 1.091 -7.817 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.212 -0.155 -9.049 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.306 1.898 -8.364 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.524 1.588 -9.902 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.685 0.843 -10.325 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.906 -0.661 -9.874 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.034 0.789 -7.567 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.998 -1.438 -10.180 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.277 -2.142 -9.184 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.568 -0.206 -6.392 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.589 -1.463 -7.099 1.00 0.00 H new ATOM 103 N ASN A 6 -4.154 -3.229 -6.801 1.00 0.00 N ATOM 104 CA ASN A 6 -4.091 -4.682 -7.158 1.00 0.00 C ATOM 105 C ASN A 6 -4.697 -5.610 -6.039 1.00 0.00 C ATOM 106 O ASN A 6 -4.001 -6.457 -5.470 1.00 0.00 O ATOM 107 CB ASN A 6 -2.609 -5.071 -7.472 1.00 0.00 C ATOM 108 CG ASN A 6 -2.142 -4.796 -8.901 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.505 -5.502 -9.836 1.00 0.00 O ATOM 110 ND2 ASN A 6 -1.311 -3.808 -9.123 1.00 0.00 N ATOM 0 H ASN A 6 -4.100 -3.062 -5.796 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.707 -4.839 -8.043 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.957 -4.530 -6.786 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.479 -6.133 -7.265 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.971 -3.630 -10.068 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.004 -3.216 -8.351 1.00 0.00 H new ATOM 117 N ILE A 7 -6.014 -5.521 -5.770 1.00 0.00 N ATOM 118 CA ILE A 7 -6.732 -6.452 -4.817 1.00 0.00 C ATOM 119 C ILE A 7 -7.751 -7.440 -5.486 1.00 0.00 C ATOM 120 O ILE A 7 -8.167 -8.419 -4.865 1.00 0.00 O ATOM 121 CB ILE A 7 -7.401 -5.767 -3.557 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.283 -4.225 -3.383 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.993 -6.521 -2.265 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.974 -3.722 -2.761 1.00 0.00 C ATOM 0 H ILE A 7 -6.622 -4.818 -6.191 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.891 -7.041 -4.451 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.466 -5.867 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.402 -3.758 -4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.112 -3.884 -2.764 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.458 -6.043 -1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.325 -7.557 -2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.909 -6.493 -2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.000 -2.635 -2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.856 -4.151 -1.766 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.134 -4.023 -3.388 1.00 0.00 H new ATOM 136 N ARG A 8 -8.183 -7.189 -6.728 1.00 0.00 N ATOM 137 CA ARG A 8 -9.085 -8.101 -7.482 1.00 0.00 C ATOM 138 C ARG A 8 -8.339 -9.334 -8.095 1.00 0.00 C ATOM 139 O ARG A 8 -8.835 -10.459 -7.982 1.00 0.00 O ATOM 140 CB ARG A 8 -9.840 -7.264 -8.545 1.00 0.00 C ATOM 141 CG ARG A 8 -10.743 -6.116 -8.016 1.00 0.00 C ATOM 142 CD ARG A 8 -12.083 -6.574 -7.393 1.00 0.00 C ATOM 143 NE ARG A 8 -13.184 -5.611 -7.684 1.00 0.00 N ATOM 144 CZ ARG A 8 -13.492 -4.522 -6.978 1.00 0.00 C ATOM 145 NH1 ARG A 8 -12.859 -4.157 -5.892 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.475 -3.776 -7.397 1.00 0.00 N ATOM 0 H ARG A 8 -7.923 -6.351 -7.248 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.804 -8.543 -6.792 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.104 -6.833 -9.224 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.459 -7.941 -9.134 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.186 -5.551 -7.269 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.956 -5.433 -8.838 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.348 -7.558 -7.781 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.966 -6.678 -6.314 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.759 -5.804 -8.504 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.082 -4.717 -5.542 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.143 -3.312 -5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.985 -4.032 -8.243 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.735 -2.937 -6.879 1.00 0.00 H new ATOM 160 N LYS A 9 -7.150 -9.134 -8.707 1.00 0.00 N ATOM 161 CA LYS A 9 -6.220 -10.244 -9.054 1.00 0.00 C ATOM 162 C LYS A 9 -5.522 -10.967 -7.849 1.00 0.00 C ATOM 163 O LYS A 9 -5.443 -12.197 -7.855 1.00 0.00 O ATOM 164 CB LYS A 9 -5.269 -9.794 -10.196 1.00 0.00 C ATOM 165 CG LYS A 9 -4.083 -8.846 -9.860 1.00 0.00 C ATOM 166 CD LYS A 9 -2.710 -9.543 -9.996 1.00 0.00 C ATOM 167 CE LYS A 9 -1.541 -8.547 -9.937 1.00 0.00 C ATOM 168 NZ LYS A 9 -0.249 -9.261 -10.134 1.00 0.00 N ATOM 0 H LYS A 9 -6.806 -8.211 -8.974 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.835 -11.061 -9.432 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.853 -10.693 -10.651 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.877 -9.304 -10.956 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.115 -7.981 -10.523 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.198 -8.473 -8.842 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.598 -10.279 -9.199 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.673 -10.087 -10.940 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.664 -7.784 -10.705 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.539 -8.034 -8.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.535 -8.579 -10.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.128 -9.973 -9.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.250 -9.731 -11.062 1.00 0.00 H new ATOM 182 N VAL A 10 -5.084 -10.242 -6.796 1.00 0.00 N ATOM 183 CA VAL A 10 -4.686 -10.862 -5.489 1.00 0.00 C ATOM 184 C VAL A 10 -5.983 -11.009 -4.612 1.00 0.00 C ATOM 185 O VAL A 10 -6.234 -10.224 -3.694 1.00 0.00 O ATOM 186 CB VAL A 10 -3.528 -10.045 -4.806 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.036 -10.688 -3.485 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.272 -9.843 -5.689 1.00 0.00 C ATOM 0 H VAL A 10 -4.993 -9.226 -6.815 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.266 -11.858 -5.632 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.000 -9.079 -4.624 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.237 -10.080 -3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.864 -10.746 -2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.661 -11.691 -3.686 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.527 -9.270 -5.137 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.856 -10.814 -5.958 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.547 -9.303 -6.595 1.00 0.00 H new ATOM 198 N ARG A 11 -6.829 -12.002 -4.947 1.00 0.00 N ATOM 199 CA ARG A 11 -8.247 -12.039 -4.479 1.00 0.00 C ATOM 200 C ARG A 11 -8.464 -12.504 -3.002 1.00 0.00 C ATOM 201 O ARG A 11 -9.218 -11.897 -2.248 1.00 0.00 O ATOM 202 CB ARG A 11 -9.052 -12.906 -5.489 1.00 0.00 C ATOM 203 CG ARG A 11 -10.579 -12.646 -5.497 1.00 0.00 C ATOM 204 CD ARG A 11 -11.351 -13.648 -6.388 1.00 0.00 C ATOM 205 NE ARG A 11 -12.494 -13.019 -7.113 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.406 -12.400 -8.295 1.00 0.00 C ATOM 207 NH1 ARG A 11 -11.269 -12.148 -8.897 1.00 0.00 N ATOM 208 NH2 ARG A 11 -13.504 -12.016 -8.878 1.00 0.00 N ATOM 0 H ARG A 11 -6.566 -12.791 -5.537 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.610 -11.011 -4.457 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.662 -12.727 -6.491 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.878 -13.958 -5.262 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.959 -12.706 -4.477 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.769 -11.632 -5.849 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.664 -14.086 -7.113 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.725 -14.464 -5.769 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.413 -13.065 -6.673 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.389 -12.428 -8.463 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.264 -11.672 -9.799 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.405 -12.189 -8.433 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.463 -11.542 -9.780 1.00 0.00 H new