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= 0.402 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.19) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.82) 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 1.697 0.235 -0.218 1.00 0.00 N ATOM 2 CA PHE A 1 2.456 0.140 -1.513 1.00 0.00 C ATOM 3 C PHE A 1 2.622 -1.224 -2.259 1.00 0.00 C ATOM 4 O PHE A 1 2.827 -1.245 -3.473 1.00 0.00 O ATOM 5 CB PHE A 1 3.851 0.773 -1.230 1.00 0.00 C ATOM 6 CG PHE A 1 4.775 0.124 -0.166 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.665 -0.896 -0.520 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.715 0.546 1.168 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.469 -1.495 0.449 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.517 -0.054 2.135 1.00 0.00 C ATOM 11 CZ PHE A 1 6.393 -1.075 1.774 1.00 0.00 C ATOM 0 H1 PHE A 1 1.114 1.096 -0.220 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.083 -0.598 -0.113 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.368 0.273 0.576 1.00 0.00 H new ATOM 0 HA PHE A 1 1.822 0.654 -2.235 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.399 0.793 -2.172 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.687 1.809 -0.934 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.729 -1.221 -1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.042 1.343 1.449 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.151 -2.285 0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.460 0.272 3.163 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.015 -1.542 2.524 1.00 0.00 H new ATOM 21 N GLN A 2 2.548 -2.347 -1.543 1.00 0.00 N ATOM 22 CA GLN A 2 2.496 -3.716 -2.122 1.00 0.00 C ATOM 23 C GLN A 2 1.274 -4.049 -3.041 1.00 0.00 C ATOM 24 O GLN A 2 1.409 -4.875 -3.947 1.00 0.00 O ATOM 25 CB GLN A 2 2.662 -4.706 -0.930 1.00 0.00 C ATOM 26 CG GLN A 2 1.756 -4.488 0.316 1.00 0.00 C ATOM 27 CD GLN A 2 1.814 -5.614 1.356 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.267 -6.697 1.181 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.470 -5.410 2.474 1.00 0.00 N ATOM 0 H GLN A 2 2.521 -2.344 -0.523 1.00 0.00 H new ATOM 0 HA GLN A 2 3.309 -3.808 -2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.484 -5.715 -1.303 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.701 -4.666 -0.602 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.042 -3.553 0.797 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.725 -4.373 -0.017 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.932 -4.516 2.638 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.518 -6.146 3.179 1.00 0.00 H new ATOM 38 N TRP A 3 0.102 -3.421 -2.829 1.00 0.00 N ATOM 39 CA TRP A 3 -1.107 -3.637 -3.669 1.00 0.00 C ATOM 40 C TRP A 3 -2.116 -2.442 -3.738 1.00 0.00 C ATOM 41 O TRP A 3 -3.309 -2.671 -3.954 1.00 0.00 O ATOM 42 CB TRP A 3 -1.784 -4.998 -3.314 1.00 0.00 C ATOM 43 CG TRP A 3 -1.926 -5.435 -1.846 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.271 -6.555 -1.321 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.625 -4.893 -0.788 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.578 -6.774 0.032 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.422 -5.726 0.343 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.399 -3.718 -0.674 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.029 -5.407 1.577 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.003 -3.433 0.545 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.820 -4.260 1.659 1.00 0.00 C ATOM 0 H TRP A 3 -0.041 -2.750 -2.074 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.743 -3.687 -4.695 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.785 -4.982 -3.744 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.227 -5.780 -3.831 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.603 -7.182 -1.893 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.255 -7.527 0.640 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.519 -3.054 -1.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.884 -6.038 2.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.626 -2.555 0.634 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.297 -4.007 2.594 1.00 0.00 H new ATOM 62 N GLN A 4 -1.683 -1.167 -3.669 1.00 0.00 N ATOM 63 CA GLN A 4 -2.613 0.010 -3.611 1.00 0.00 C ATOM 64 C GLN A 4 -3.649 0.216 -4.778 1.00 0.00 C ATOM 65 O GLN A 4 -4.655 0.906 -4.594 1.00 0.00 O ATOM 66 CB GLN A 4 -1.793 1.286 -3.248 1.00 0.00 C ATOM 67 CG GLN A 4 -1.019 2.066 -4.346 1.00 0.00 C ATOM 68 CD GLN A 4 0.064 1.294 -5.101 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.204 1.164 -4.674 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.289 0.753 -6.238 1.00 0.00 N ATOM 0 H GLN A 4 -0.696 -0.912 -3.651 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.320 -0.229 -2.817 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.482 1.989 -2.780 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.068 0.997 -2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.741 2.438 -5.073 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.556 2.937 -3.882 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.242 0.868 -6.584 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.388 0.216 -6.779 1.00 0.00 H new ATOM 79 N ARG A 5 -3.433 -0.421 -5.945 1.00 0.00 N ATOM 80 CA ARG A 5 -4.486 -0.638 -6.973 1.00 0.00 C ATOM 81 C ARG A 5 -4.784 -2.132 -7.388 1.00 0.00 C ATOM 82 O ARG A 5 -5.514 -2.348 -8.365 1.00 0.00 O ATOM 83 CB ARG A 5 -4.137 0.301 -8.178 1.00 0.00 C ATOM 84 CG ARG A 5 -4.969 1.611 -8.252 1.00 0.00 C ATOM 85 CD ARG A 5 -6.410 1.487 -8.806 1.00 0.00 C ATOM 86 NE ARG A 5 -7.318 0.679 -7.939 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.981 1.125 -6.869 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.017 2.383 -6.507 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.621 0.260 -6.136 1.00 0.00 N ATOM 0 H ARG A 5 -2.524 -0.803 -6.208 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.448 -0.377 -6.531 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.080 0.562 -8.121 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.279 -0.255 -9.105 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.025 2.036 -7.250 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.426 2.325 -8.871 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.831 2.485 -8.927 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.371 1.035 -9.797 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.443 -0.303 -8.186 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.520 3.086 -7.054 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.542 2.660 -5.678 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.607 -0.729 -6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.136 0.571 -5.313 1.00 0.00 H new ATOM 103 N ASN A 6 -4.295 -3.163 -6.660 1.00 0.00 N ATOM 104 CA ASN A 6 -4.218 -4.570 -7.171 1.00 0.00 C ATOM 105 C ASN A 6 -4.730 -5.662 -6.167 1.00 0.00 C ATOM 106 O ASN A 6 -4.052 -6.660 -5.905 1.00 0.00 O ATOM 107 CB ASN A 6 -2.750 -4.843 -7.621 1.00 0.00 C ATOM 108 CG ASN A 6 -2.270 -4.088 -8.868 1.00 0.00 C ATOM 109 OD1 ASN A 6 -1.609 -3.061 -8.787 1.00 0.00 O ATOM 110 ND2 ASN A 6 -2.599 -4.551 -10.052 1.00 0.00 N ATOM 0 H ASN A 6 -3.943 -3.055 -5.709 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.904 -4.653 -8.014 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.086 -4.593 -6.793 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.642 -5.912 -7.805 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.304 -4.056 -10.893 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.150 -5.406 -10.130 1.00 0.00 H new ATOM 117 N ILE A 7 -5.980 -5.536 -5.694 1.00 0.00 N ATOM 118 CA ILE A 7 -6.666 -6.591 -4.861 1.00 0.00 C ATOM 119 C ILE A 7 -7.673 -7.505 -5.644 1.00 0.00 C ATOM 120 O ILE A 7 -8.145 -8.509 -5.111 1.00 0.00 O ATOM 121 CB ILE A 7 -7.336 -6.057 -3.533 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.336 -4.526 -3.253 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.826 -6.871 -2.320 1.00 0.00 C ATOM 124 CD1 ILE A 7 -6.026 -3.943 -2.701 1.00 0.00 C ATOM 0 H ILE A 7 -6.558 -4.713 -5.865 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.823 -7.218 -4.570 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.399 -6.226 -3.707 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.579 -4.007 -4.180 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.135 -4.306 -2.545 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.292 -6.497 -1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.082 -7.922 -2.454 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.744 -6.768 -2.242 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.142 -2.871 -2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.785 -4.424 -1.753 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.220 -4.120 -3.413 1.00 0.00 H new ATOM 136 N ARG A 8 -8.015 -7.177 -6.897 1.00 0.00 N ATOM 137 CA ARG A 8 -8.865 -8.037 -7.763 1.00 0.00 C ATOM 138 C ARG A 8 -8.098 -9.254 -8.382 1.00 0.00 C ATOM 139 O ARG A 8 -8.671 -10.338 -8.481 1.00 0.00 O ATOM 140 CB ARG A 8 -9.520 -7.179 -8.871 1.00 0.00 C ATOM 141 CG ARG A 8 -10.376 -5.958 -8.424 1.00 0.00 C ATOM 142 CD ARG A 8 -10.596 -4.908 -9.534 1.00 0.00 C ATOM 143 NE ARG A 8 -9.340 -4.137 -9.778 1.00 0.00 N ATOM 144 CZ ARG A 8 -9.115 -3.319 -10.806 1.00 0.00 C ATOM 145 NH1 ARG A 8 -10.007 -3.054 -11.729 1.00 0.00 N ATOM 146 NH2 ARG A 8 -7.945 -2.750 -10.900 1.00 0.00 N ATOM 0 H ARG A 8 -7.716 -6.312 -7.348 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.636 -8.467 -7.123 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.728 -6.813 -9.525 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.153 -7.832 -9.471 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.346 -6.314 -8.077 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.890 -5.478 -7.574 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.911 -5.402 -10.453 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.398 -4.228 -9.246 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.588 -4.246 -9.098 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.931 -3.483 -11.683 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.777 -2.419 -12.493 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.230 -2.936 -10.197 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.745 -2.119 -11.677 1.00 0.00 H new ATOM 160 N LYS A 9 -6.811 -9.099 -8.771 1.00 0.00 N ATOM 161 CA LYS A 9 -5.893 -10.256 -8.966 1.00 0.00 C ATOM 162 C LYS A 9 -5.583 -11.108 -7.684 1.00 0.00 C ATOM 163 O LYS A 9 -5.637 -12.339 -7.748 1.00 0.00 O ATOM 164 CB LYS A 9 -4.614 -9.831 -9.744 1.00 0.00 C ATOM 165 CG LYS A 9 -3.667 -8.783 -9.092 1.00 0.00 C ATOM 166 CD LYS A 9 -2.154 -9.100 -9.182 1.00 0.00 C ATOM 167 CE LYS A 9 -1.450 -8.822 -10.527 1.00 0.00 C ATOM 168 NZ LYS A 9 -1.707 -9.885 -11.536 1.00 0.00 N ATOM 0 H LYS A 9 -6.383 -8.192 -8.956 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.451 -10.958 -9.585 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.030 -10.730 -9.940 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.928 -9.438 -10.711 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.846 -7.816 -9.562 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.937 -8.681 -8.041 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.643 -8.526 -8.409 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.015 -10.154 -8.941 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.789 -7.863 -10.920 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.376 -8.736 -10.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.212 -9.651 -12.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.360 -10.797 -11.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.729 -9.951 -11.718 1.00 0.00 H new ATOM 182 N VAL A 10 -5.294 -10.467 -6.534 1.00 0.00 N ATOM 183 CA VAL A 10 -5.091 -11.162 -5.227 1.00 0.00 C ATOM 184 C VAL A 10 -6.477 -11.209 -4.497 1.00 0.00 C ATOM 185 O VAL A 10 -6.746 -10.416 -3.589 1.00 0.00 O ATOM 186 CB VAL A 10 -3.942 -10.455 -4.414 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.667 -11.119 -3.044 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.578 -10.391 -5.145 1.00 0.00 C ATOM 0 H VAL A 10 -5.193 -9.454 -6.475 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.753 -12.191 -5.352 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.338 -9.447 -4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.865 -10.584 -2.535 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.570 -11.084 -2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.372 -12.157 -3.196 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.848 -9.888 -4.510 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.234 -11.402 -5.362 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.691 -9.838 -6.077 1.00 0.00 H new ATOM 198 N ARG A 11 -7.367 -12.132 -4.919 1.00 0.00 N ATOM 199 CA ARG A 11 -8.776 -12.183 -4.440 1.00 0.00 C ATOM 200 C ARG A 11 -8.900 -12.554 -2.919 1.00 0.00 C ATOM 201 O ARG A 11 -8.802 -13.706 -2.502 1.00 0.00 O ATOM 202 CB ARG A 11 -9.549 -13.216 -5.319 1.00 0.00 C ATOM 203 CG ARG A 11 -10.176 -12.688 -6.636 1.00 0.00 C ATOM 204 CD ARG A 11 -9.623 -13.353 -7.909 1.00 0.00 C ATOM 205 NE ARG A 11 -10.433 -12.894 -9.071 1.00 0.00 N ATOM 206 CZ ARG A 11 -10.142 -13.108 -10.353 1.00 0.00 C ATOM 207 NH1 ARG A 11 -9.095 -13.785 -10.755 1.00 0.00 N ATOM 208 NH2 ARG A 11 -10.945 -12.622 -11.254 1.00 0.00 N ATOM 0 H ARG A 11 -7.138 -12.860 -5.596 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.206 -11.186 -4.537 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.865 -14.027 -5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.346 -13.648 -4.713 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.255 -12.841 -6.599 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.009 -11.613 -6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.575 -13.089 -8.050 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.669 -14.438 -7.820 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.284 -12.370 -8.868 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.450 -14.181 -10.071 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.924 -13.916 -11.752 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.770 -12.094 -10.970 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.749 -12.769 -12.244 1.00 0.00 H new