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+ -133:sc= 0.375 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.28) USER MOD Single : A 4 GLN : amide:sc= -0.141 K(o=-0.14,f=-0.94) 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 1.772 0.190 -0.129 1.00 0.00 N ATOM 2 CA PHE A 1 2.560 0.098 -1.409 1.00 0.00 C ATOM 3 C PHE A 1 2.685 -1.255 -2.188 1.00 0.00 C ATOM 4 O PHE A 1 2.913 -1.256 -3.399 1.00 0.00 O ATOM 5 CB PHE A 1 3.968 0.677 -1.089 1.00 0.00 C ATOM 6 CG PHE A 1 4.847 -0.035 -0.030 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.710 -1.071 -0.402 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.780 0.350 1.315 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.497 -1.708 0.556 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.565 -0.289 2.272 1.00 0.00 C ATOM 11 CZ PHE A 1 6.425 -1.316 1.890 1.00 0.00 C ATOM 0 H1 PHE A 1 1.150 1.023 -0.164 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.196 -0.668 -0.013 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.425 0.279 0.675 1.00 0.00 H new ATOM 0 HA PHE A 1 1.963 0.655 -2.131 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.532 0.705 -2.021 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.834 1.709 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.767 -1.379 -1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.115 1.148 1.612 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.163 -2.506 0.263 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.507 0.011 3.308 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.037 -1.809 2.630 1.00 0.00 H new ATOM 21 N GLN A 2 2.550 -2.390 -1.498 1.00 0.00 N ATOM 22 CA GLN A 2 2.477 -3.746 -2.102 1.00 0.00 C ATOM 23 C GLN A 2 1.247 -4.046 -3.018 1.00 0.00 C ATOM 24 O GLN A 2 1.371 -4.867 -3.931 1.00 0.00 O ATOM 25 CB GLN A 2 2.653 -4.771 -0.941 1.00 0.00 C ATOM 26 CG GLN A 2 1.825 -4.551 0.360 1.00 0.00 C ATOM 27 CD GLN A 2 1.910 -5.693 1.379 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.292 -6.742 1.240 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.668 -5.539 2.441 1.00 0.00 N ATOM 0 H GLN A 2 2.486 -2.405 -0.480 1.00 0.00 H new ATOM 0 HA GLN A 2 3.283 -3.827 -2.831 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.409 -5.760 -1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.708 -4.787 -0.667 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.163 -3.631 0.838 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.780 -4.403 0.088 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.190 -4.673 2.574 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.735 -6.286 3.133 1.00 0.00 H new ATOM 38 N TRP A 3 0.081 -3.406 -2.800 1.00 0.00 N ATOM 39 CA TRP A 3 -1.134 -3.629 -3.631 1.00 0.00 C ATOM 40 C TRP A 3 -2.167 -2.453 -3.699 1.00 0.00 C ATOM 41 O TRP A 3 -3.347 -2.701 -3.959 1.00 0.00 O ATOM 42 CB TRP A 3 -1.781 -5.012 -3.301 1.00 0.00 C ATOM 43 CG TRP A 3 -1.889 -5.499 -1.847 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.250 -6.654 -1.372 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.565 -4.982 -0.764 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.538 -6.906 -0.020 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.359 -5.853 0.336 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.336 -3.810 -0.610 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -2.958 -5.573 1.584 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -3.924 -3.557 0.625 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.740 -4.423 1.709 1.00 0.00 C ATOM 0 H TRP A 3 -0.052 -2.725 -2.052 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.770 -3.650 -4.658 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.791 -5.000 -3.712 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.222 -5.768 -3.852 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.609 -7.279 -1.977 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.218 -7.681 0.560 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.467 -3.124 -1.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.814 -6.235 2.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.535 -2.675 0.750 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.209 -4.199 2.655 1.00 0.00 H new ATOM 62 N GLN A 4 -1.768 -1.171 -3.586 1.00 0.00 N ATOM 63 CA GLN A 4 -2.723 -0.012 -3.598 1.00 0.00 C ATOM 64 C GLN A 4 -3.680 0.162 -4.835 1.00 0.00 C ATOM 65 O GLN A 4 -4.756 0.748 -4.704 1.00 0.00 O ATOM 66 CB GLN A 4 -1.956 1.286 -3.204 1.00 0.00 C ATOM 67 CG GLN A 4 -1.126 2.066 -4.261 1.00 0.00 C ATOM 68 CD GLN A 4 0.066 1.335 -4.881 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.178 1.330 -4.370 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.142 0.707 -6.008 1.00 0.00 N ATOM 0 H GLN A 4 -0.791 -0.897 -3.484 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.470 -0.259 -2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.689 1.981 -2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.277 1.024 -2.392 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.797 2.365 -5.066 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.759 2.981 -3.796 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.070 0.713 -6.431 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.624 0.211 -6.464 1.00 0.00 H new ATOM 79 N ARG A 5 -3.300 -0.374 -6.007 1.00 0.00 N ATOM 80 CA ARG A 5 -4.204 -0.542 -7.181 1.00 0.00 C ATOM 81 C ARG A 5 -4.616 -2.034 -7.513 1.00 0.00 C ATOM 82 O ARG A 5 -5.231 -2.263 -8.558 1.00 0.00 O ATOM 83 CB ARG A 5 -3.424 0.157 -8.342 1.00 0.00 C ATOM 84 CG ARG A 5 -4.235 0.590 -9.588 1.00 0.00 C ATOM 85 CD ARG A 5 -5.181 1.800 -9.413 1.00 0.00 C ATOM 86 NE ARG A 5 -4.402 3.064 -9.271 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.882 4.297 -9.443 1.00 0.00 C ATOM 88 NH1 ARG A 5 -6.137 4.557 -9.715 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.059 5.300 -9.334 1.00 0.00 N ATOM 0 H ARG A 5 -2.352 -0.709 -6.178 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.181 -0.099 -6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.936 1.042 -7.934 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.635 -0.519 -8.672 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.532 0.820 -10.389 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.829 -0.261 -9.920 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.848 1.873 -10.272 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.808 1.653 -8.534 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.417 2.978 -9.021 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.808 3.794 -9.806 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.443 5.522 -9.835 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.075 5.132 -9.122 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.398 6.254 -9.460 1.00 0.00 H new ATOM 103 N ASN A 6 -4.287 -3.062 -6.694 1.00 0.00 N ATOM 104 CA ASN A 6 -4.238 -4.485 -7.156 1.00 0.00 C ATOM 105 C ASN A 6 -4.729 -5.520 -6.087 1.00 0.00 C ATOM 106 O ASN A 6 -3.964 -6.377 -5.632 1.00 0.00 O ATOM 107 CB ASN A 6 -2.785 -4.808 -7.623 1.00 0.00 C ATOM 108 CG ASN A 6 -2.263 -4.102 -8.880 1.00 0.00 C ATOM 109 OD1 ASN A 6 -1.406 -3.228 -8.822 1.00 0.00 O ATOM 110 ND2 ASN A 6 -2.751 -4.443 -10.051 1.00 0.00 N ATOM 0 H ASN A 6 -4.050 -2.940 -5.709 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.939 -4.584 -7.985 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.109 -4.571 -6.801 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.719 -5.883 -7.791 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.416 -3.982 -10.897 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.465 -5.169 -10.114 1.00 0.00 H new ATOM 117 N ILE A 7 -6.033 -5.513 -5.759 1.00 0.00 N ATOM 118 CA ILE A 7 -6.660 -6.552 -4.861 1.00 0.00 C ATOM 119 C ILE A 7 -7.612 -7.567 -5.580 1.00 0.00 C ATOM 120 O ILE A 7 -7.935 -8.615 -5.020 1.00 0.00 O ATOM 121 CB ILE A 7 -7.357 -5.995 -3.557 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.281 -4.473 -3.249 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.924 -6.844 -2.335 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.952 -3.974 -2.663 1.00 0.00 C ATOM 0 H ILE A 7 -6.690 -4.807 -6.092 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.774 -7.101 -4.541 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.419 -6.103 -3.780 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.478 -3.925 -4.170 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.080 -4.222 -2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.405 -6.459 -1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.220 -7.882 -2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.842 -6.789 -2.219 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.012 -2.900 -2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.755 -4.485 -1.720 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.144 -4.183 -3.364 1.00 0.00 H new ATOM 136 N ARG A 8 -8.090 -7.272 -6.793 1.00 0.00 N ATOM 137 CA ARG A 8 -8.964 -8.190 -7.574 1.00 0.00 C ATOM 138 C ARG A 8 -8.198 -9.303 -8.373 1.00 0.00 C ATOM 139 O ARG A 8 -8.772 -10.364 -8.631 1.00 0.00 O ATOM 140 CB ARG A 8 -9.882 -7.362 -8.504 1.00 0.00 C ATOM 141 CG ARG A 8 -10.666 -6.161 -7.901 1.00 0.00 C ATOM 142 CD ARG A 8 -11.864 -6.519 -6.990 1.00 0.00 C ATOM 143 NE ARG A 8 -11.539 -6.398 -5.537 1.00 0.00 N ATOM 144 CZ ARG A 8 -11.631 -5.278 -4.813 1.00 0.00 C ATOM 145 NH1 ARG A 8 -11.913 -4.105 -5.325 1.00 0.00 N ATOM 146 NH2 ARG A 8 -11.426 -5.352 -3.530 1.00 0.00 N ATOM 0 H ARG A 8 -7.889 -6.394 -7.272 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.562 -8.740 -6.847 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.268 -6.980 -9.320 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.609 -8.044 -8.944 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.969 -5.550 -7.327 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.031 -5.543 -8.721 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.703 -5.865 -7.226 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.185 -7.539 -7.203 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.220 -7.240 -5.057 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.076 -4.012 -6.328 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.970 -3.285 -4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.201 -6.249 -3.100 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.490 -4.513 -2.954 1.00 0.00 H new ATOM 160 N LYS A 9 -6.914 -9.088 -8.736 1.00 0.00 N ATOM 161 CA LYS A 9 -5.955 -10.197 -8.996 1.00 0.00 C ATOM 162 C LYS A 9 -5.572 -11.078 -7.752 1.00 0.00 C ATOM 163 O LYS A 9 -5.530 -12.304 -7.873 1.00 0.00 O ATOM 164 CB LYS A 9 -4.706 -9.674 -9.770 1.00 0.00 C ATOM 165 CG LYS A 9 -3.807 -8.598 -9.088 1.00 0.00 C ATOM 166 CD LYS A 9 -2.284 -8.823 -9.234 1.00 0.00 C ATOM 167 CE LYS A 9 -1.729 -8.576 -10.651 1.00 0.00 C ATOM 168 NZ LYS A 9 -0.261 -8.836 -10.663 1.00 0.00 N ATOM 0 H LYS A 9 -6.513 -8.158 -8.857 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.496 -10.899 -9.631 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.077 -10.533 -10.003 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.051 -9.265 -10.719 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.056 -7.622 -9.506 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.053 -8.562 -8.027 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.765 -8.166 -8.536 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.052 -9.847 -8.941 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.230 -9.227 -11.368 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.930 -7.549 -10.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.113 -8.669 -11.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.210 -8.198 -9.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.081 -9.823 -10.388 1.00 0.00 H new ATOM 182 N VAL A 10 -5.315 -10.475 -6.573 1.00 0.00 N ATOM 183 CA VAL A 10 -4.999 -11.219 -5.314 1.00 0.00 C ATOM 184 C VAL A 10 -6.335 -11.376 -4.508 1.00 0.00 C ATOM 185 O VAL A 10 -6.590 -10.650 -3.542 1.00 0.00 O ATOM 186 CB VAL A 10 -3.843 -10.496 -4.524 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.436 -11.247 -3.232 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.537 -10.286 -5.330 1.00 0.00 C ATOM 0 H VAL A 10 -5.318 -9.462 -6.456 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.614 -12.218 -5.517 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.289 -9.527 -4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.636 -10.702 -2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.297 -11.321 -2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.088 -12.248 -3.487 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.800 -9.782 -4.704 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.144 -11.253 -5.645 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.746 -9.675 -6.209 1.00 0.00 H new ATOM 198 N ARG A 11 -7.205 -12.319 -4.926 1.00 0.00 N ATOM 199 CA ARG A 11 -8.580 -12.444 -4.370 1.00 0.00 C ATOM 200 C ARG A 11 -8.592 -13.051 -2.926 1.00 0.00 C ATOM 201 O ARG A 11 -8.534 -14.259 -2.707 1.00 0.00 O ATOM 202 CB ARG A 11 -9.445 -13.299 -5.342 1.00 0.00 C ATOM 203 CG ARG A 11 -9.941 -12.550 -6.599 1.00 0.00 C ATOM 204 CD ARG A 11 -11.040 -13.279 -7.402 1.00 0.00 C ATOM 205 NE ARG A 11 -10.508 -14.278 -8.375 1.00 0.00 N ATOM 206 CZ ARG A 11 -10.127 -14.004 -9.626 1.00 0.00 C ATOM 207 NH1 ARG A 11 -9.975 -12.787 -10.090 1.00 0.00 N ATOM 208 NH2 ARG A 11 -9.884 -14.999 -10.430 1.00 0.00 N ATOM 0 H ARG A 11 -6.985 -13.007 -5.646 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.003 -11.443 -4.281 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.863 -14.164 -5.658 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.310 -13.679 -4.798 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.320 -11.574 -6.296 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.090 -12.371 -7.256 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.711 -13.783 -6.707 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.634 -12.541 -7.941 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.429 -15.245 -8.060 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.150 -11.985 -9.485 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.681 -12.642 -11.056 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.986 -15.959 -10.099 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.592 -14.819 -11.390 1.00 0.00 H new