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+ 157:sc= 0.279 (180deg=0.0806) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.024) USER MOD Single : A 4 GLN : amide:sc= -0.0477 X(o=-0.048,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.210 -0.042 0.351 1.00 0.00 N ATOM 2 CA PHE A 1 2.066 0.224 -0.861 1.00 0.00 C ATOM 3 C PHE A 1 2.335 -1.039 -1.752 1.00 0.00 C ATOM 4 O PHE A 1 2.377 -0.956 -2.980 1.00 0.00 O ATOM 5 CB PHE A 1 3.421 0.855 -0.397 1.00 0.00 C ATOM 6 CG PHE A 1 3.403 1.919 0.730 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.752 3.145 0.558 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.922 1.590 1.989 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.617 4.025 1.631 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.789 2.472 3.058 1.00 0.00 C ATOM 11 CZ PHE A 1 3.134 3.687 2.880 1.00 0.00 C ATOM 0 H1 PHE A 1 1.389 0.688 1.069 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.207 -0.021 0.079 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.443 -0.977 0.742 1.00 0.00 H new ATOM 0 HA PHE A 1 1.507 0.912 -1.495 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.070 0.041 -0.072 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.890 1.308 -1.270 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.352 3.411 -0.409 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.428 0.647 2.131 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.111 4.969 1.494 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.194 2.213 4.025 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.026 4.369 3.711 1.00 0.00 H new ATOM 21 N GLN A 2 2.472 -2.205 -1.101 1.00 0.00 N ATOM 22 CA GLN A 2 2.370 -3.562 -1.694 1.00 0.00 C ATOM 23 C GLN A 2 1.226 -3.858 -2.709 1.00 0.00 C ATOM 24 O GLN A 2 1.430 -4.665 -3.621 1.00 0.00 O ATOM 25 CB GLN A 2 2.349 -4.535 -0.472 1.00 0.00 C ATOM 26 CG GLN A 2 1.260 -4.313 0.626 1.00 0.00 C ATOM 27 CD GLN A 2 1.274 -5.360 1.746 1.00 0.00 C ATOM 28 OE1 GLN A 2 0.898 -6.513 1.570 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.703 -5.008 2.935 1.00 0.00 N ATOM 0 H GLN A 2 2.666 -2.237 -0.100 1.00 0.00 H new ATOM 0 HA GLN A 2 3.223 -3.689 -2.360 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.235 -5.549 -0.855 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.325 -4.485 0.011 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.399 -3.325 1.066 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.278 -4.316 0.153 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.020 -4.053 3.101 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.720 -5.690 3.694 1.00 0.00 H new ATOM 38 N TRP A 3 0.041 -3.238 -2.559 1.00 0.00 N ATOM 39 CA TRP A 3 -1.117 -3.512 -3.445 1.00 0.00 C ATOM 40 C TRP A 3 -2.114 -2.341 -3.704 1.00 0.00 C ATOM 41 O TRP A 3 -3.277 -2.605 -4.018 1.00 0.00 O ATOM 42 CB TRP A 3 -1.806 -4.846 -3.026 1.00 0.00 C ATOM 43 CG TRP A 3 -2.087 -5.160 -1.548 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.547 -6.274 -0.893 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.889 -4.538 -0.612 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.024 -6.404 0.424 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.861 -5.316 0.574 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.650 -3.350 -0.665 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.630 -4.928 1.694 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.423 -3.002 0.438 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.406 -3.771 1.607 1.00 0.00 C ATOM 0 H TRP A 3 -0.145 -2.544 -1.835 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.689 -3.625 -4.441 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.761 -4.890 -3.549 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.192 -5.659 -3.414 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.844 -6.956 -1.348 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.804 -7.130 1.106 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.632 -2.724 -1.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.618 -5.515 2.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.048 -2.122 0.391 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.002 -3.465 2.454 1.00 0.00 H new ATOM 62 N GLN A 4 -1.697 -1.060 -3.706 1.00 0.00 N ATOM 63 CA GLN A 4 -2.641 0.099 -3.856 1.00 0.00 C ATOM 64 C GLN A 4 -3.553 0.172 -5.138 1.00 0.00 C ATOM 65 O GLN A 4 -4.573 0.864 -5.131 1.00 0.00 O ATOM 66 CB GLN A 4 -1.887 1.424 -3.533 1.00 0.00 C ATOM 67 CG GLN A 4 -1.054 2.146 -4.628 1.00 0.00 C ATOM 68 CD GLN A 4 0.212 1.447 -5.123 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.328 1.712 -4.694 1.00 0.00 O ATOM 70 NE2 GLN A 4 0.055 0.548 -6.058 1.00 0.00 N ATOM 0 H GLN A 4 -0.719 -0.787 -3.607 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.420 -0.084 -3.116 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.629 2.136 -3.172 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.213 1.216 -2.702 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.703 2.316 -5.487 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.770 3.126 -4.244 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.879 0.334 -6.409 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.866 0.060 -6.437 1.00 0.00 H new ATOM 79 N ARG A 5 -3.206 -0.570 -6.205 1.00 0.00 N ATOM 80 CA ARG A 5 -4.108 -0.852 -7.356 1.00 0.00 C ATOM 81 C ARG A 5 -4.438 -2.376 -7.618 1.00 0.00 C ATOM 82 O ARG A 5 -5.087 -2.670 -8.628 1.00 0.00 O ATOM 83 CB ARG A 5 -3.475 -0.113 -8.589 1.00 0.00 C ATOM 84 CG ARG A 5 -4.369 1.004 -9.195 1.00 0.00 C ATOM 85 CD ARG A 5 -5.302 0.629 -10.367 1.00 0.00 C ATOM 86 NE ARG A 5 -6.173 -0.536 -10.052 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.390 -0.773 -10.529 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.061 0.065 -11.278 1.00 0.00 N ATOM 89 NH2 ARG A 5 -7.939 -1.912 -10.226 1.00 0.00 N ATOM 0 H ARG A 5 -2.285 -0.998 -6.301 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.106 -0.473 -7.134 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.524 0.324 -8.286 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.256 -0.847 -9.364 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.986 1.410 -8.393 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.716 1.809 -9.532 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.925 1.487 -10.620 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.701 0.402 -11.247 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.796 -1.225 -9.401 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.652 0.965 -11.529 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.993 -0.182 -11.611 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.436 -2.582 -9.644 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.873 -2.136 -10.571 1.00 0.00 H new ATOM 103 N ASN A 6 -4.050 -3.340 -6.751 1.00 0.00 N ATOM 104 CA ASN A 6 -4.038 -4.798 -7.087 1.00 0.00 C ATOM 105 C ASN A 6 -4.620 -5.692 -5.942 1.00 0.00 C ATOM 106 O ASN A 6 -3.880 -6.393 -5.246 1.00 0.00 O ATOM 107 CB ASN A 6 -2.575 -5.208 -7.432 1.00 0.00 C ATOM 108 CG ASN A 6 -2.080 -4.776 -8.816 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.707 -5.035 -9.837 1.00 0.00 O ATOM 110 ND2 ASN A 6 -0.939 -4.138 -8.913 1.00 0.00 N ATOM 0 H ASN A 6 -3.736 -3.139 -5.801 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.691 -4.961 -7.945 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.910 -4.785 -6.679 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.492 -6.292 -7.358 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.584 -3.864 -9.829 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.406 -3.915 -8.072 1.00 0.00 H new ATOM 117 N ILE A 7 -5.956 -5.725 -5.787 1.00 0.00 N ATOM 118 CA ILE A 7 -6.642 -6.604 -4.773 1.00 0.00 C ATOM 119 C ILE A 7 -7.569 -7.677 -5.426 1.00 0.00 C ATOM 120 O ILE A 7 -7.587 -8.821 -4.972 1.00 0.00 O ATOM 121 CB ILE A 7 -7.392 -5.876 -3.586 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.341 -4.322 -3.510 1.00 0.00 C ATOM 123 CG2 ILE A 7 -7.006 -6.524 -2.230 1.00 0.00 C ATOM 124 CD1 ILE A 7 -6.025 -3.728 -2.995 1.00 0.00 C ATOM 0 H ILE A 7 -6.598 -5.160 -6.343 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.793 -7.098 -4.301 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.442 -6.043 -3.825 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.536 -3.921 -4.505 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.150 -3.981 -2.865 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.529 -6.014 -1.421 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.287 -7.577 -2.237 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.930 -6.437 -2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.097 -2.640 -2.982 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.833 -4.091 -1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.208 -4.030 -3.651 1.00 0.00 H new ATOM 136 N ARG A 8 -8.364 -7.334 -6.457 1.00 0.00 N ATOM 137 CA ARG A 8 -9.274 -8.308 -7.126 1.00 0.00 C ATOM 138 C ARG A 8 -8.571 -9.323 -8.090 1.00 0.00 C ATOM 139 O ARG A 8 -9.061 -10.447 -8.223 1.00 0.00 O ATOM 140 CB ARG A 8 -10.455 -7.547 -7.780 1.00 0.00 C ATOM 141 CG ARG A 8 -11.410 -6.892 -6.748 1.00 0.00 C ATOM 142 CD ARG A 8 -12.622 -6.175 -7.368 1.00 0.00 C ATOM 143 NE ARG A 8 -13.654 -5.940 -6.317 1.00 0.00 N ATOM 144 CZ ARG A 8 -13.747 -4.872 -5.522 1.00 0.00 C ATOM 145 NH1 ARG A 8 -12.940 -3.843 -5.586 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.691 -4.855 -4.624 1.00 0.00 N ATOM 0 H ARG A 8 -8.401 -6.394 -6.851 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.666 -8.963 -6.348 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.060 -6.775 -8.440 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.023 -8.238 -8.403 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.769 -7.661 -6.064 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.845 -6.175 -6.152 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.312 -5.226 -7.806 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -13.040 -6.777 -8.175 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.358 -6.667 -6.194 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.187 -3.828 -6.273 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.065 -3.057 -4.949 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.333 -5.644 -4.544 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.788 -4.053 -4.001 1.00 0.00 H new ATOM 160 N LYS A 9 -7.414 -8.980 -8.700 1.00 0.00 N ATOM 161 CA LYS A 9 -6.453 -10.001 -9.202 1.00 0.00 C ATOM 162 C LYS A 9 -5.660 -10.813 -8.114 1.00 0.00 C ATOM 163 O LYS A 9 -5.424 -12.006 -8.316 1.00 0.00 O ATOM 164 CB LYS A 9 -5.531 -9.410 -10.304 1.00 0.00 C ATOM 165 CG LYS A 9 -4.454 -8.367 -9.884 1.00 0.00 C ATOM 166 CD LYS A 9 -3.165 -8.422 -10.735 1.00 0.00 C ATOM 167 CE LYS A 9 -2.241 -9.605 -10.373 1.00 0.00 C ATOM 168 NZ LYS A 9 -1.040 -9.603 -11.250 1.00 0.00 N ATOM 0 H LYS A 9 -7.121 -8.016 -8.858 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.085 -10.769 -9.649 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.018 -10.241 -10.789 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.168 -8.945 -11.057 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.883 -7.367 -9.956 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.194 -8.528 -8.838 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.437 -8.492 -11.788 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.615 -7.489 -10.609 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.938 -9.533 -9.328 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.781 -10.545 -10.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.425 -10.403 -10.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.335 -9.693 -12.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.519 -8.712 -11.123 1.00 0.00 H new ATOM 182 N VAL A 10 -5.269 -10.209 -6.970 1.00 0.00 N ATOM 183 CA VAL A 10 -4.664 -10.951 -5.813 1.00 0.00 C ATOM 184 C VAL A 10 -5.829 -11.481 -4.895 1.00 0.00 C ATOM 185 O VAL A 10 -6.069 -10.981 -3.793 1.00 0.00 O ATOM 186 CB VAL A 10 -3.605 -10.042 -5.081 1.00 0.00 C ATOM 187 CG1 VAL A 10 -2.894 -10.763 -3.910 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.478 -9.495 -5.993 1.00 0.00 C ATOM 0 H VAL A 10 -5.357 -9.205 -6.811 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.104 -11.826 -6.143 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.221 -9.216 -4.726 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.177 -10.085 -3.447 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.633 -11.071 -3.170 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.371 -11.641 -4.288 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.798 -8.881 -5.403 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.928 -10.328 -6.431 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.915 -8.891 -6.788 1.00 0.00 H new ATOM 198 N ARG A 11 -6.599 -12.467 -5.395 1.00 0.00 N ATOM 199 CA ARG A 11 -7.997 -12.691 -4.922 1.00 0.00 C ATOM 200 C ARG A 11 -8.155 -13.609 -3.668 1.00 0.00 C ATOM 201 O ARG A 11 -8.936 -13.322 -2.766 1.00 0.00 O ATOM 202 CB ARG A 11 -8.830 -13.189 -6.137 1.00 0.00 C ATOM 203 CG ARG A 11 -10.357 -12.978 -5.990 1.00 0.00 C ATOM 204 CD ARG A 11 -11.127 -13.341 -7.271 1.00 0.00 C ATOM 205 NE ARG A 11 -12.572 -13.036 -7.083 1.00 0.00 N ATOM 206 CZ ARG A 11 -13.494 -13.040 -8.047 1.00 0.00 C ATOM 207 NH1 ARG A 11 -13.242 -13.372 -9.290 1.00 0.00 N ATOM 208 NH2 ARG A 11 -14.711 -12.696 -7.739 1.00 0.00 N ATOM 0 H ARG A 11 -6.290 -13.118 -6.117 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.374 -11.738 -4.551 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.488 -12.672 -7.034 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.634 -14.251 -6.287 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.727 -13.585 -5.163 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.554 -11.937 -5.734 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.732 -12.779 -8.117 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.994 -14.398 -7.501 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.883 -12.805 -6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.298 -13.646 -9.563 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.990 -13.356 -9.984 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.939 -12.432 -6.780 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.436 -12.690 -8.456 1.00 0.00 H new