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+ 143:sc= 0.321 (180deg=0.0589) USER MOD Single : A 2 GLN : amide:sc= -0.0459 K(o=-0.046,f=-1.1) USER MOD Single : A 4 GLN : amide:sc= 0.698 K(o=0.7,f=0) USER MOD Single : A 6 ASN : amide:sc= 0.0292 K(o=0.029,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.163 1.281 0.700 1.00 0.00 N ATOM 2 CA PHE A 1 2.130 1.775 -0.330 1.00 0.00 C ATOM 3 C PHE A 1 2.460 0.632 -1.338 1.00 0.00 C ATOM 4 O PHE A 1 2.169 0.741 -2.529 1.00 0.00 O ATOM 5 CB PHE A 1 3.416 2.405 0.305 1.00 0.00 C ATOM 6 CG PHE A 1 3.238 3.266 1.568 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.645 4.530 1.499 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.573 2.730 2.816 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.384 5.244 2.666 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.314 3.445 3.981 1.00 0.00 C ATOM 11 CZ PHE A 1 2.719 4.703 3.906 1.00 0.00 C ATOM 0 H1 PHE A 1 1.395 1.699 1.623 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.197 1.555 0.429 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.224 0.245 0.764 1.00 0.00 H new ATOM 0 HA PHE A 1 1.655 2.588 -0.880 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.104 1.594 0.545 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.900 3.019 -0.455 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.389 4.954 0.539 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.035 1.756 2.875 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.921 6.218 2.610 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.574 3.026 4.942 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.517 5.259 4.810 1.00 0.00 H new ATOM 21 N GLN A 2 3.049 -0.474 -0.841 1.00 0.00 N ATOM 22 CA GLN A 2 3.254 -1.732 -1.623 1.00 0.00 C ATOM 23 C GLN A 2 1.991 -2.565 -2.047 1.00 0.00 C ATOM 24 O GLN A 2 2.090 -3.369 -2.977 1.00 0.00 O ATOM 25 CB GLN A 2 4.349 -2.571 -0.900 1.00 0.00 C ATOM 26 CG GLN A 2 4.108 -3.079 0.553 1.00 0.00 C ATOM 27 CD GLN A 2 3.508 -4.484 0.687 1.00 0.00 C ATOM 28 OE1 GLN A 2 2.311 -4.704 0.557 1.00 0.00 O ATOM 29 NE2 GLN A 2 4.307 -5.480 0.986 1.00 0.00 N ATOM 0 H GLN A 2 3.400 -0.531 0.115 1.00 0.00 H new ATOM 0 HA GLN A 2 3.582 -1.418 -2.614 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.550 -3.445 -1.520 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.260 -1.973 -0.887 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.059 -3.060 1.085 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.447 -2.374 1.057 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.307 -5.315 1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.928 -6.419 1.106 1.00 0.00 H new ATOM 38 N TRP A 3 0.824 -2.370 -1.408 1.00 0.00 N ATOM 39 CA TRP A 3 -0.468 -2.981 -1.808 1.00 0.00 C ATOM 40 C TRP A 3 -1.577 -1.891 -1.996 1.00 0.00 C ATOM 41 O TRP A 3 -1.449 -0.741 -1.569 1.00 0.00 O ATOM 42 CB TRP A 3 -0.842 -4.077 -0.763 1.00 0.00 C ATOM 43 CG TRP A 3 -1.475 -3.618 0.571 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.834 -3.814 0.870 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.984 -2.836 1.606 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.235 -3.139 2.033 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.065 -2.554 2.484 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.315 -2.341 1.895 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.850 -1.799 3.655 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.503 -1.600 3.062 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.562 -1.337 3.933 1.00 0.00 C ATOM 0 H TRP A 3 0.745 -1.774 -0.584 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.376 -3.462 -2.782 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.533 -4.772 -1.240 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.063 -4.638 -0.528 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.498 -4.419 0.270 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.166 -3.091 2.447 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.140 -2.534 1.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.668 -1.582 4.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.487 -1.223 3.298 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.384 -0.768 4.834 1.00 0.00 H new ATOM 62 N GLN A 4 -2.718 -2.305 -2.565 1.00 0.00 N ATOM 63 CA GLN A 4 -3.957 -1.456 -2.603 1.00 0.00 C ATOM 64 C GLN A 4 -5.284 -2.080 -2.035 1.00 0.00 C ATOM 65 O GLN A 4 -6.306 -1.389 -2.017 1.00 0.00 O ATOM 66 CB GLN A 4 -4.105 -0.883 -4.042 1.00 0.00 C ATOM 67 CG GLN A 4 -4.697 -1.835 -5.126 1.00 0.00 C ATOM 68 CD GLN A 4 -6.097 -1.493 -5.660 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.322 -1.367 -6.857 1.00 0.00 O ATOM 70 NE2 GLN A 4 -7.094 -1.325 -4.822 1.00 0.00 N ATOM 0 H GLN A 4 -2.827 -3.217 -3.009 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.803 -0.657 -1.878 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.736 0.005 -3.990 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.121 -0.556 -4.379 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.008 -1.858 -5.970 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.728 -2.843 -4.712 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.939 -1.423 -3.819 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.023 -1.096 -5.174 1.00 0.00 H new ATOM 79 N ARG A 5 -5.310 -3.363 -1.631 1.00 0.00 N ATOM 80 CA ARG A 5 -6.552 -4.076 -1.217 1.00 0.00 C ATOM 81 C ARG A 5 -6.714 -4.054 0.346 1.00 0.00 C ATOM 82 O ARG A 5 -7.194 -3.057 0.889 1.00 0.00 O ATOM 83 CB ARG A 5 -6.553 -5.480 -1.906 1.00 0.00 C ATOM 84 CG ARG A 5 -6.610 -5.565 -3.459 1.00 0.00 C ATOM 85 CD ARG A 5 -8.013 -5.598 -4.097 1.00 0.00 C ATOM 86 NE ARG A 5 -8.623 -4.243 -4.165 1.00 0.00 N ATOM 87 CZ ARG A 5 -9.877 -3.981 -4.536 1.00 0.00 C ATOM 88 NH1 ARG A 5 -10.740 -4.903 -4.889 1.00 0.00 N ATOM 89 NH2 ARG A 5 -10.267 -2.741 -4.551 1.00 0.00 N ATOM 0 H ARG A 5 -4.473 -3.944 -1.579 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.456 -3.573 -1.560 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.654 -6.005 -1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.405 -6.036 -1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.070 -4.711 -3.867 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.073 -6.460 -3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.946 -6.017 -5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.659 -6.259 -3.519 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.035 -3.450 -3.907 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.465 -5.885 -4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.686 -4.638 -5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.620 -2.000 -4.284 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.220 -2.510 -4.830 1.00 0.00 H new ATOM 103 N ASN A 6 -6.345 -5.125 1.078 1.00 0.00 N ATOM 104 CA ASN A 6 -6.449 -5.192 2.566 1.00 0.00 C ATOM 105 C ASN A 6 -5.432 -6.272 3.051 1.00 0.00 C ATOM 106 O ASN A 6 -5.597 -7.443 2.697 1.00 0.00 O ATOM 107 CB ASN A 6 -7.925 -5.505 2.967 1.00 0.00 C ATOM 108 CG ASN A 6 -8.304 -5.346 4.445 1.00 0.00 C ATOM 109 OD1 ASN A 6 -8.652 -6.297 5.143 1.00 0.00 O ATOM 110 ND2 ASN A 6 -8.316 -4.135 4.952 1.00 0.00 N ATOM 0 H ASN A 6 -5.964 -5.974 0.661 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.199 -4.245 3.045 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.578 -4.858 2.381 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.144 -6.531 2.672 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.612 -3.989 5.917 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.029 -3.340 4.381 1.00 0.00 H new ATOM 117 N ILE A 7 -4.395 -5.886 3.831 1.00 0.00 N ATOM 118 CA ILE A 7 -3.119 -6.672 4.004 1.00 0.00 C ATOM 119 C ILE A 7 -3.303 -8.203 4.322 1.00 0.00 C ATOM 120 O ILE A 7 -3.331 -9.017 3.397 1.00 0.00 O ATOM 121 CB ILE A 7 -2.027 -5.970 4.929 1.00 0.00 C ATOM 122 CG1 ILE A 7 -2.496 -4.745 5.769 1.00 0.00 C ATOM 123 CG2 ILE A 7 -0.723 -5.688 4.144 1.00 0.00 C ATOM 124 CD1 ILE A 7 -1.525 -4.227 6.847 1.00 0.00 C ATOM 0 H ILE A 7 -4.406 -5.018 4.367 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.701 -6.655 2.998 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.825 -6.713 5.700 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.710 -3.925 5.083 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.435 -5.007 6.256 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.002 -5.209 4.802 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.311 -6.627 3.773 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.940 -5.029 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.971 -3.374 7.358 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.326 -5.019 7.569 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.590 -3.921 6.378 1.00 0.00 H new ATOM 136 N ARG A 8 -3.505 -8.570 5.606 1.00 0.00 N ATOM 137 CA ARG A 8 -4.128 -9.865 6.025 1.00 0.00 C ATOM 138 C ARG A 8 -3.404 -11.185 5.541 1.00 0.00 C ATOM 139 O ARG A 8 -2.282 -11.165 5.029 1.00 0.00 O ATOM 140 CB ARG A 8 -5.679 -9.805 5.761 1.00 0.00 C ATOM 141 CG ARG A 8 -6.477 -8.515 6.104 1.00 0.00 C ATOM 142 CD ARG A 8 -6.385 -7.987 7.552 1.00 0.00 C ATOM 143 NE ARG A 8 -7.280 -8.711 8.500 1.00 0.00 N ATOM 144 CZ ARG A 8 -8.543 -8.374 8.774 1.00 0.00 C ATOM 145 NH1 ARG A 8 -9.207 -7.449 8.120 1.00 0.00 N ATOM 146 NH2 ARG A 8 -9.153 -8.999 9.740 1.00 0.00 N ATOM 0 H ARG A 8 -3.242 -7.978 6.394 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.970 -9.963 7.099 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.836 -10.011 4.702 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.134 -10.625 6.316 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.141 -7.723 5.435 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.527 -8.699 5.878 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.355 -8.072 7.898 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.638 -6.927 7.562 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.898 -9.528 8.977 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.759 -6.944 7.356 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.171 -7.236 8.376 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.666 -9.725 10.265 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.118 -8.762 9.971 1.00 0.00 H new