USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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+ 146:sc= 0.343 (180deg=0.0734) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.572 K(o=-0.57,f=-1.8!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.754 -2.104 0.797 1.00 0.00 N ATOM 2 CA PHE A 1 3.959 -1.905 -0.069 1.00 0.00 C ATOM 3 C PHE A 1 3.592 -2.237 -1.547 1.00 0.00 C ATOM 4 O PHE A 1 3.582 -1.350 -2.401 1.00 0.00 O ATOM 5 CB PHE A 1 5.210 -2.687 0.459 1.00 0.00 C ATOM 6 CG PHE A 1 5.428 -2.719 1.983 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.770 -1.557 2.680 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.143 -3.890 2.694 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.816 -1.564 4.072 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.192 -3.896 4.085 1.00 0.00 C ATOM 11 CZ PHE A 1 5.528 -2.733 4.774 1.00 0.00 C ATOM 0 H1 PHE A 1 3.051 -2.451 1.731 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.253 -1.200 0.907 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.120 -2.800 0.355 1.00 0.00 H new ATOM 0 HA PHE A 1 4.259 -0.858 -0.028 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.139 -3.716 0.106 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.098 -2.253 -0.000 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.999 -0.651 2.138 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.884 -4.793 2.161 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.075 -0.663 4.608 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.970 -4.802 4.630 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.565 -2.737 5.853 1.00 0.00 H new ATOM 21 N GLN A 2 3.246 -3.508 -1.826 1.00 0.00 N ATOM 22 CA GLN A 2 2.585 -3.915 -3.099 1.00 0.00 C ATOM 23 C GLN A 2 1.029 -3.692 -3.153 1.00 0.00 C ATOM 24 O GLN A 2 0.503 -3.421 -4.235 1.00 0.00 O ATOM 25 CB GLN A 2 3.008 -5.389 -3.358 1.00 0.00 C ATOM 26 CG GLN A 2 2.636 -5.931 -4.761 1.00 0.00 C ATOM 27 CD GLN A 2 3.177 -7.336 -5.054 1.00 0.00 C ATOM 28 OE1 GLN A 2 4.378 -7.573 -5.113 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.327 -8.311 -5.266 1.00 0.00 N ATOM 0 H GLN A 2 3.412 -4.284 -1.185 1.00 0.00 H new ATOM 0 HA GLN A 2 2.922 -3.259 -3.902 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.087 -5.472 -3.225 1.00 0.00 H new ATOM 0 HB3 GLN A 2 2.544 -6.024 -2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.550 -5.944 -4.857 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.015 -5.243 -5.517 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.324 -8.132 -5.221 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.669 -9.249 -5.476 1.00 0.00 H new ATOM 38 N TRP A 3 0.290 -3.842 -2.034 1.00 0.00 N ATOM 39 CA TRP A 3 -1.189 -3.668 -2.001 1.00 0.00 C ATOM 40 C TRP A 3 -1.675 -2.190 -1.772 1.00 0.00 C ATOM 41 O TRP A 3 -0.900 -1.273 -1.496 1.00 0.00 O ATOM 42 CB TRP A 3 -1.775 -4.721 -1.005 1.00 0.00 C ATOM 43 CG TRP A 3 -1.820 -4.358 0.493 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.961 -3.801 1.087 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.867 -4.393 1.499 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.740 -3.404 2.410 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.446 -3.816 2.660 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.470 -4.859 1.530 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -0.699 -3.714 3.856 1.00 0.00 C ATOM 50 CZ3 TRP A 3 1.174 -4.784 2.736 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.600 -4.217 3.879 1.00 0.00 C ATOM 0 H TRP A 3 0.693 -4.086 -1.129 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.593 -3.863 -2.994 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.792 -4.951 -1.323 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.194 -5.637 -1.109 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.907 -3.690 0.579 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.382 -2.924 3.040 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.935 -5.263 0.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.127 -3.255 4.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.181 -5.171 2.786 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.173 -4.168 4.793 1.00 0.00 H new ATOM 62 N GLN A 4 -3.002 -1.999 -1.856 1.00 0.00 N ATOM 63 CA GLN A 4 -3.686 -0.711 -1.536 1.00 0.00 C ATOM 64 C GLN A 4 -4.296 -0.686 -0.084 1.00 0.00 C ATOM 65 O GLN A 4 -3.541 -0.548 0.881 1.00 0.00 O ATOM 66 CB GLN A 4 -4.567 -0.271 -2.752 1.00 0.00 C ATOM 67 CG GLN A 4 -5.419 -1.321 -3.524 1.00 0.00 C ATOM 68 CD GLN A 4 -6.460 -2.064 -2.690 1.00 0.00 C ATOM 69 OE1 GLN A 4 -7.467 -1.518 -2.257 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.177 -3.280 -2.303 1.00 0.00 N ATOM 0 H GLN A 4 -3.646 -2.734 -2.149 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.974 0.108 -1.435 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.250 0.499 -2.394 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.904 0.203 -3.476 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.929 -0.817 -4.345 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.745 -2.053 -3.969 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.341 -3.746 -2.656 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.792 -3.763 -1.648 1.00 0.00 H new ATOM 79 N ARG A 5 -5.625 -0.815 0.103 1.00 0.00 N ATOM 80 CA ARG A 5 -6.265 -0.992 1.444 1.00 0.00 C ATOM 81 C ARG A 5 -7.136 -2.297 1.475 1.00 0.00 C ATOM 82 O ARG A 5 -8.368 -2.272 1.530 1.00 0.00 O ATOM 83 CB ARG A 5 -7.002 0.324 1.820 1.00 0.00 C ATOM 84 CG ARG A 5 -7.799 0.270 3.153 1.00 0.00 C ATOM 85 CD ARG A 5 -8.122 1.631 3.794 1.00 0.00 C ATOM 86 NE ARG A 5 -6.952 2.095 4.591 1.00 0.00 N ATOM 87 CZ ARG A 5 -6.990 3.016 5.555 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.059 3.715 5.848 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.908 3.234 6.244 1.00 0.00 N ATOM 0 H ARG A 5 -6.295 -0.801 -0.666 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.524 -1.156 2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.269 1.128 1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.688 0.582 1.013 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.736 -0.258 2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.232 -0.323 3.870 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.362 2.361 3.021 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.000 1.544 4.434 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.047 1.673 4.382 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.923 3.568 5.327 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.027 4.406 6.597 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.059 2.706 6.041 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.909 3.933 6.987 1.00 0.00 H new ATOM 103 N ASN A 6 -6.457 -3.452 1.480 1.00 0.00 N ATOM 104 CA ASN A 6 -7.079 -4.795 1.649 1.00 0.00 C ATOM 105 C ASN A 6 -5.910 -5.798 1.920 1.00 0.00 C ATOM 106 O ASN A 6 -5.317 -6.311 0.966 1.00 0.00 O ATOM 107 CB ASN A 6 -7.948 -5.185 0.411 1.00 0.00 C ATOM 108 CG ASN A 6 -8.863 -6.395 0.629 1.00 0.00 C ATOM 109 OD1 ASN A 6 -8.425 -7.534 0.733 1.00 0.00 O ATOM 110 ND2 ASN A 6 -10.156 -6.205 0.707 1.00 0.00 N ATOM 0 H ASN A 6 -5.444 -3.492 1.366 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.775 -4.807 2.487 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.561 -4.329 0.130 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.286 -5.393 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.780 -6.999 0.852 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.539 -5.263 0.623 1.00 0.00 H new ATOM 117 N ILE A 7 -5.543 -6.055 3.199 1.00 0.00 N ATOM 118 CA ILE A 7 -4.374 -6.945 3.511 1.00 0.00 C ATOM 119 C ILE A 7 -4.779 -8.452 3.294 1.00 0.00 C ATOM 120 O ILE A 7 -4.555 -9.013 2.221 1.00 0.00 O ATOM 121 CB ILE A 7 -3.667 -6.684 4.907 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.606 -5.213 5.410 1.00 0.00 C ATOM 123 CG2 ILE A 7 -2.270 -7.353 4.865 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.725 -4.919 6.640 1.00 0.00 C ATOM 0 H ILE A 7 -6.018 -5.675 4.018 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.591 -6.680 2.801 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.308 -7.136 5.663 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.254 -4.590 4.587 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.622 -4.893 5.640 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.760 -7.189 5.814 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.384 -8.423 4.694 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.682 -6.917 4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.777 -3.857 6.879 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.082 -5.500 7.490 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.693 -5.192 6.422 1.00 0.00 H new ATOM 136 N ARG A 8 -5.372 -9.099 4.319 1.00 0.00 N ATOM 137 CA ARG A 8 -6.108 -10.394 4.207 1.00 0.00 C ATOM 138 C ARG A 8 -5.324 -11.712 3.871 1.00 0.00 C ATOM 139 O ARG A 8 -5.873 -12.801 4.063 1.00 0.00 O ATOM 140 CB ARG A 8 -7.451 -10.252 3.425 1.00 0.00 C ATOM 141 CG ARG A 8 -8.350 -9.008 3.685 1.00 0.00 C ATOM 142 CD ARG A 8 -8.636 -8.630 5.162 1.00 0.00 C ATOM 143 NE ARG A 8 -7.940 -7.361 5.515 1.00 0.00 N ATOM 144 CZ ARG A 8 -8.237 -6.566 6.546 1.00 0.00 C ATOM 145 NH1 ARG A 8 -9.151 -6.848 7.441 1.00 0.00 N ATOM 146 NH2 ARG A 8 -7.585 -5.447 6.675 1.00 0.00 N ATOM 0 H ARG A 8 -5.357 -8.735 5.272 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.324 -10.588 5.258 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.215 -10.271 2.361 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.049 -11.139 3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.884 -8.149 3.202 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.306 -9.174 3.189 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.709 -8.519 5.315 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.302 -9.431 5.821 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.167 -7.073 4.915 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.681 -7.716 7.372 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.332 -6.199 8.207 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.866 -5.195 5.997 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.793 -4.822 7.454 1.00 0.00 H new