USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 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= 0.46 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=0.6) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc=-0.00973 X(o=-0.0097,f=-0.0097) USER MOD Single : A 9 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.0716) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.728 0.576 -0.470 1.00 0.00 N ATOM 2 CA PHE A 1 2.567 0.285 -1.688 1.00 0.00 C ATOM 3 C PHE A 1 2.610 -1.131 -2.362 1.00 0.00 C ATOM 4 O PHE A 1 2.757 -1.214 -3.582 1.00 0.00 O ATOM 5 CB PHE A 1 4.006 0.752 -1.322 1.00 0.00 C ATOM 6 CG PHE A 1 4.736 0.097 -0.121 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.509 -1.056 -0.295 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.620 0.656 1.158 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.162 -1.635 0.791 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.272 0.075 2.243 1.00 0.00 C ATOM 11 CZ PHE A 1 6.045 -1.068 2.058 1.00 0.00 C ATOM 0 H1 PHE A 1 1.200 1.460 -0.615 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.059 -0.205 -0.315 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.345 0.673 0.361 1.00 0.00 H new ATOM 0 HA PHE A 1 2.052 0.818 -2.487 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.631 0.607 -2.203 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.964 1.825 -1.134 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.600 -1.499 -1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.021 1.543 1.304 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.759 -2.524 0.650 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.178 0.511 3.227 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.555 -1.516 2.898 1.00 0.00 H new ATOM 21 N GLN A 2 2.508 -2.221 -1.590 1.00 0.00 N ATOM 22 CA GLN A 2 2.472 -3.620 -2.103 1.00 0.00 C ATOM 23 C GLN A 2 1.251 -4.022 -2.988 1.00 0.00 C ATOM 24 O GLN A 2 1.405 -4.859 -3.881 1.00 0.00 O ATOM 25 CB GLN A 2 2.696 -4.573 -0.893 1.00 0.00 C ATOM 26 CG GLN A 2 1.831 -4.344 0.379 1.00 0.00 C ATOM 27 CD GLN A 2 1.927 -5.433 1.451 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.068 -6.295 1.587 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.960 -5.427 2.260 1.00 0.00 N ATOM 0 H GLN A 2 2.446 -2.167 -0.573 1.00 0.00 H new ATOM 0 HA GLN A 2 3.278 -3.710 -2.831 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.526 -5.594 -1.235 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.744 -4.505 -0.602 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.120 -3.393 0.826 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.788 -4.250 0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.683 -4.715 2.158 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.040 -6.134 2.990 1.00 0.00 H new ATOM 38 N TRP A 3 0.061 -3.443 -2.759 1.00 0.00 N ATOM 39 CA TRP A 3 -1.145 -3.708 -3.594 1.00 0.00 C ATOM 40 C TRP A 3 -2.190 -2.556 -3.743 1.00 0.00 C ATOM 41 O TRP A 3 -3.296 -2.810 -4.217 1.00 0.00 O ATOM 42 CB TRP A 3 -1.792 -5.067 -3.200 1.00 0.00 C ATOM 43 CG TRP A 3 -1.984 -5.425 -1.720 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.364 -6.523 -1.117 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.697 -4.810 -0.716 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.722 -6.667 0.235 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.555 -5.588 0.460 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.410 -3.592 -0.682 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.178 -5.177 1.659 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.003 -3.198 0.509 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.901 -3.983 1.663 1.00 0.00 C ATOM 0 H TRP A 3 -0.102 -2.782 -1.999 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.755 -3.767 -4.610 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.773 -5.108 -3.673 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.188 -5.856 -3.649 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.686 -7.187 -1.632 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.436 -7.393 0.892 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.492 -2.978 -1.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.097 -5.775 2.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.553 -2.269 0.546 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.389 -3.660 2.571 1.00 0.00 H new ATOM 62 N GLN A 4 -1.861 -1.300 -3.413 1.00 0.00 N ATOM 63 CA GLN A 4 -2.704 -0.079 -3.610 1.00 0.00 C ATOM 64 C GLN A 4 -3.733 0.008 -4.788 1.00 0.00 C ATOM 65 O GLN A 4 -4.872 0.430 -4.567 1.00 0.00 O ATOM 66 CB GLN A 4 -1.744 1.148 -3.590 1.00 0.00 C ATOM 67 CG GLN A 4 -0.499 1.079 -4.528 1.00 0.00 C ATOM 68 CD GLN A 4 -0.092 2.386 -5.195 1.00 0.00 C ATOM 69 OE1 GLN A 4 0.182 3.399 -4.563 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.008 2.387 -6.501 1.00 0.00 N ATOM 0 H GLN A 4 -0.963 -1.081 -2.981 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.414 -0.116 -2.784 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.320 2.035 -3.854 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.393 1.288 -2.568 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.348 0.711 -3.949 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.696 0.343 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.236 1.544 -7.027 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.286 3.231 -6.993 1.00 0.00 H new ATOM 79 N ARG A 5 -3.354 -0.408 -6.010 1.00 0.00 N ATOM 80 CA ARG A 5 -4.315 -0.589 -7.135 1.00 0.00 C ATOM 81 C ARG A 5 -4.427 -2.073 -7.670 1.00 0.00 C ATOM 82 O ARG A 5 -4.670 -2.290 -8.861 1.00 0.00 O ATOM 83 CB ARG A 5 -3.948 0.493 -8.209 1.00 0.00 C ATOM 84 CG ARG A 5 -5.103 1.250 -8.929 1.00 0.00 C ATOM 85 CD ARG A 5 -6.320 0.456 -9.452 1.00 0.00 C ATOM 86 NE ARG A 5 -7.277 0.203 -8.337 1.00 0.00 N ATOM 87 CZ ARG A 5 -8.328 -0.610 -8.379 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.695 -1.261 -9.453 1.00 0.00 N ATOM 89 NH2 ARG A 5 -9.030 -0.760 -7.293 1.00 0.00 N ATOM 0 H ARG A 5 -2.388 -0.628 -6.253 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.338 -0.428 -6.795 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.315 1.237 -7.726 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.343 0.008 -8.974 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.478 2.007 -8.240 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.669 1.779 -9.777 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.814 1.013 -10.248 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.991 -0.490 -9.882 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.110 0.699 -7.462 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.165 -1.158 -10.318 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.512 -1.872 -9.425 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.768 -0.261 -6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.842 -1.377 -7.292 1.00 0.00 H new ATOM 103 N ASN A 6 -4.288 -3.110 -6.810 1.00 0.00 N ATOM 104 CA ASN A 6 -4.098 -4.531 -7.247 1.00 0.00 C ATOM 105 C ASN A 6 -4.672 -5.588 -6.232 1.00 0.00 C ATOM 106 O ASN A 6 -3.965 -6.517 -5.826 1.00 0.00 O ATOM 107 CB ASN A 6 -2.575 -4.783 -7.502 1.00 0.00 C ATOM 108 CG ASN A 6 -1.931 -4.092 -8.707 1.00 0.00 C ATOM 109 OD1 ASN A 6 -1.164 -3.147 -8.577 1.00 0.00 O ATOM 110 ND2 ASN A 6 -2.218 -4.528 -9.911 1.00 0.00 N ATOM 0 H ASN A 6 -4.303 -2.995 -5.797 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.670 -4.668 -8.165 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.030 -4.476 -6.609 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.427 -5.857 -7.613 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.803 -4.080 -10.728 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.856 -5.315 -10.030 1.00 0.00 H new ATOM 117 N ILE A 7 -5.969 -5.519 -5.871 1.00 0.00 N ATOM 118 CA ILE A 7 -6.604 -6.492 -4.910 1.00 0.00 C ATOM 119 C ILE A 7 -7.511 -7.556 -5.604 1.00 0.00 C ATOM 120 O ILE A 7 -7.527 -8.713 -5.190 1.00 0.00 O ATOM 121 CB ILE A 7 -7.347 -5.872 -3.662 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.248 -4.340 -3.410 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.959 -6.665 -2.387 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.905 -3.854 -2.853 1.00 0.00 C ATOM 0 H ILE A 7 -6.611 -4.807 -6.220 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.724 -6.989 -4.503 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.400 -5.980 -3.922 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.443 -3.821 -4.348 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.037 -4.051 -2.716 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.471 -6.239 -1.524 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.252 -7.708 -2.504 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.881 -6.606 -2.236 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.939 -2.774 -2.713 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.712 -4.338 -1.896 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.108 -4.104 -3.554 1.00 0.00 H new ATOM 136 N ARG A 8 -8.258 -7.194 -6.658 1.00 0.00 N ATOM 137 CA ARG A 8 -9.016 -8.168 -7.492 1.00 0.00 C ATOM 138 C ARG A 8 -8.185 -9.186 -8.346 1.00 0.00 C ATOM 139 O ARG A 8 -8.735 -10.219 -8.731 1.00 0.00 O ATOM 140 CB ARG A 8 -10.057 -7.403 -8.350 1.00 0.00 C ATOM 141 CG ARG A 8 -9.499 -6.253 -9.240 1.00 0.00 C ATOM 142 CD ARG A 8 -10.111 -6.111 -10.648 1.00 0.00 C ATOM 143 NE ARG A 8 -11.509 -5.598 -10.611 1.00 0.00 N ATOM 144 CZ ARG A 8 -12.219 -5.225 -11.680 1.00 0.00 C ATOM 145 NH1 ARG A 8 -11.755 -5.251 -12.907 1.00 0.00 N ATOM 146 NH2 ARG A 8 -13.440 -4.812 -11.499 1.00 0.00 N ATOM 0 H ARG A 8 -8.360 -6.226 -6.963 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.505 -8.829 -6.777 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.564 -8.121 -8.995 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.811 -6.985 -7.683 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.642 -5.312 -8.710 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.424 -6.397 -9.349 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.495 -5.436 -11.242 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.096 -7.080 -11.147 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.959 -5.526 -9.699 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.802 -5.569 -13.085 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.347 -4.953 -13.682 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.833 -4.779 -10.558 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.004 -4.521 -12.298 1.00 0.00 H new ATOM 160 N LYS A 9 -6.882 -8.945 -8.607 1.00 0.00 N ATOM 161 CA LYS A 9 -5.936 -10.045 -8.945 1.00 0.00 C ATOM 162 C LYS A 9 -5.500 -10.972 -7.751 1.00 0.00 C ATOM 163 O LYS A 9 -5.311 -12.170 -7.968 1.00 0.00 O ATOM 164 CB LYS A 9 -4.739 -9.526 -9.791 1.00 0.00 C ATOM 165 CG LYS A 9 -3.723 -8.580 -9.100 1.00 0.00 C ATOM 166 CD LYS A 9 -2.410 -8.329 -9.880 1.00 0.00 C ATOM 167 CE LYS A 9 -1.409 -9.511 -9.919 1.00 0.00 C ATOM 168 NZ LYS A 9 -1.511 -10.283 -11.189 1.00 0.00 N ATOM 0 H LYS A 9 -6.461 -8.016 -8.592 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.517 -10.726 -9.568 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.191 -10.392 -10.163 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.143 -9.007 -10.660 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.209 -7.621 -8.923 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.472 -8.995 -8.124 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.665 -8.060 -10.905 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.908 -7.467 -9.440 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.394 -9.131 -9.806 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.597 -10.174 -9.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.145 -11.245 -11.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.507 -10.333 -11.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.953 -9.810 -11.928 1.00 0.00 H new ATOM 182 N VAL A 10 -5.346 -10.445 -6.518 1.00 0.00 N ATOM 183 CA VAL A 10 -5.045 -11.262 -5.300 1.00 0.00 C ATOM 184 C VAL A 10 -6.393 -11.517 -4.531 1.00 0.00 C ATOM 185 O VAL A 10 -6.664 -10.902 -3.494 1.00 0.00 O ATOM 186 CB VAL A 10 -3.919 -10.559 -4.449 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.540 -11.339 -3.167 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.587 -10.336 -5.209 1.00 0.00 C ATOM 0 H VAL A 10 -5.424 -9.446 -6.328 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.639 -12.241 -5.554 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.382 -9.602 -4.209 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.760 -10.799 -2.630 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.418 -11.439 -2.529 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.174 -12.329 -3.438 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.869 -9.848 -4.550 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.187 -11.297 -5.532 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.766 -9.706 -6.080 1.00 0.00 H new ATOM 198 N ARG A 11 -7.254 -12.425 -5.040 1.00 0.00 N ATOM 199 CA ARG A 11 -8.585 -12.694 -4.428 1.00 0.00 C ATOM 200 C ARG A 11 -8.465 -13.613 -3.166 1.00 0.00 C ATOM 201 O ARG A 11 -8.345 -14.834 -3.241 1.00 0.00 O ATOM 202 CB ARG A 11 -9.539 -13.317 -5.484 1.00 0.00 C ATOM 203 CG ARG A 11 -10.093 -12.340 -6.553 1.00 0.00 C ATOM 204 CD ARG A 11 -11.378 -12.815 -7.263 1.00 0.00 C ATOM 205 NE ARG A 11 -11.105 -13.927 -8.217 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.033 -14.669 -8.823 1.00 0.00 C ATOM 207 NH1 ARG A 11 -13.322 -14.518 -8.635 1.00 0.00 N ATOM 208 NH2 ARG A 11 -11.641 -15.595 -9.649 1.00 0.00 N ATOM 0 H ARG A 11 -7.057 -12.985 -5.870 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.004 -11.745 -4.093 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.010 -14.122 -5.994 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.382 -13.770 -4.962 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.292 -11.379 -6.078 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.322 -12.171 -7.304 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.104 -13.144 -6.519 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.828 -11.979 -7.799 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.129 -14.138 -8.423 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.663 -13.801 -7.995 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.983 -15.118 -9.129 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.646 -15.739 -9.819 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.329 -16.177 -10.126 1.00 0.00 H new