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+ 156:sc= 0.271 (180deg=0.0535) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.462 -2.988 1.716 1.00 0.00 N ATOM 2 CA PHE A 1 4.558 -2.102 1.220 1.00 0.00 C ATOM 3 C PHE A 1 3.940 -0.913 0.420 1.00 0.00 C ATOM 4 O PHE A 1 3.940 0.224 0.893 1.00 0.00 O ATOM 5 CB PHE A 1 5.680 -2.879 0.449 1.00 0.00 C ATOM 6 CG PHE A 1 6.073 -4.280 0.954 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.756 -4.444 2.162 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.674 -5.409 0.230 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.029 -5.722 2.644 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.950 -6.685 0.711 1.00 0.00 C ATOM 11 CZ PHE A 1 6.627 -6.843 1.918 1.00 0.00 C ATOM 0 H1 PHE A 1 3.836 -3.945 1.878 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.085 -2.608 2.608 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.701 -3.029 1.008 1.00 0.00 H new ATOM 0 HA PHE A 1 5.086 -1.685 2.078 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.364 -2.976 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.577 -2.260 0.453 1.00 0.00 H new ATOM 0 HD1 PHE A 1 7.073 -3.578 2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.149 -5.289 -0.706 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.552 -5.845 3.581 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.639 -7.553 0.148 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.841 -7.834 2.292 1.00 0.00 H new ATOM 21 N GLN A 2 3.418 -1.191 -0.789 1.00 0.00 N ATOM 22 CA GLN A 2 2.743 -0.171 -1.674 1.00 0.00 C ATOM 23 C GLN A 2 1.519 -0.692 -2.524 1.00 0.00 C ATOM 24 O GLN A 2 1.063 -0.048 -3.473 1.00 0.00 O ATOM 25 CB GLN A 2 3.771 0.475 -2.635 1.00 0.00 C ATOM 26 CG GLN A 2 4.998 1.156 -1.987 1.00 0.00 C ATOM 27 CD GLN A 2 5.853 2.004 -2.932 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.727 3.220 -3.008 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.754 1.407 -3.677 1.00 0.00 N ATOM 0 H GLN A 2 3.443 -2.125 -1.198 1.00 0.00 H new ATOM 0 HA GLN A 2 2.331 0.552 -0.970 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.131 -0.296 -3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.251 1.217 -3.240 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.652 1.790 -1.171 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.630 0.385 -1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.870 0.395 -3.624 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.338 1.955 -4.309 1.00 0.00 H new ATOM 38 N TRP A 3 0.969 -1.843 -2.140 1.00 0.00 N ATOM 39 CA TRP A 3 -0.350 -2.366 -2.578 1.00 0.00 C ATOM 40 C TRP A 3 -1.605 -1.416 -2.521 1.00 0.00 C ATOM 41 O TRP A 3 -1.553 -0.285 -2.030 1.00 0.00 O ATOM 42 CB TRP A 3 -0.534 -3.654 -1.714 1.00 0.00 C ATOM 43 CG TRP A 3 -1.112 -3.533 -0.276 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.071 -4.453 0.198 1.00 0.00 C ATOM 45 CD2 TRP A 3 -1.015 -2.553 0.726 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.631 -4.053 1.417 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.973 -2.880 1.723 1.00 0.00 C ATOM 48 CE3 TRP A 3 -0.198 -1.386 0.889 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -2.146 -2.052 2.850 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -0.376 -0.605 2.033 1.00 0.00 C ATOM 51 CH2 TRP A 3 -1.340 -0.926 2.991 1.00 0.00 C ATOM 0 H TRP A 3 1.439 -2.472 -1.489 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.318 -2.525 -3.656 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.182 -4.331 -2.271 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.440 -4.137 -1.635 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.342 -5.361 -0.320 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.359 -4.522 1.956 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.537 -1.117 0.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.893 -2.288 3.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.245 0.266 2.180 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.462 -0.290 3.855 1.00 0.00 H new ATOM 62 N GLN A 4 -2.765 -1.945 -2.950 1.00 0.00 N ATOM 63 CA GLN A 4 -4.088 -1.317 -2.682 1.00 0.00 C ATOM 64 C GLN A 4 -4.589 -1.563 -1.221 1.00 0.00 C ATOM 65 O GLN A 4 -4.106 -0.893 -0.304 1.00 0.00 O ATOM 66 CB GLN A 4 -5.052 -1.739 -3.833 1.00 0.00 C ATOM 67 CG GLN A 4 -4.909 -0.887 -5.114 1.00 0.00 C ATOM 68 CD GLN A 4 -5.888 0.292 -5.250 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.689 0.359 -6.174 1.00 0.00 O ATOM 70 NE2 GLN A 4 -5.883 1.241 -4.340 1.00 0.00 N ATOM 0 H GLN A 4 -2.821 -2.810 -3.487 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.024 -0.229 -2.703 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.869 -2.784 -4.082 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.080 -1.671 -3.476 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.892 -0.496 -5.156 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.035 -1.540 -5.977 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.222 1.200 -3.564 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.540 2.018 -4.410 1.00 0.00 H new ATOM 79 N ARG A 5 -5.574 -2.453 -0.984 1.00 0.00 N ATOM 80 CA ARG A 5 -6.188 -2.614 0.369 1.00 0.00 C ATOM 81 C ARG A 5 -6.661 -4.071 0.698 1.00 0.00 C ATOM 82 O ARG A 5 -7.823 -4.341 1.024 1.00 0.00 O ATOM 83 CB ARG A 5 -7.279 -1.519 0.557 1.00 0.00 C ATOM 84 CG ARG A 5 -7.486 -1.121 2.042 1.00 0.00 C ATOM 85 CD ARG A 5 -8.937 -1.173 2.561 1.00 0.00 C ATOM 86 NE ARG A 5 -9.379 -2.592 2.562 1.00 0.00 N ATOM 87 CZ ARG A 5 -10.482 -3.073 3.127 1.00 0.00 C ATOM 88 NH1 ARG A 5 -11.334 -2.338 3.797 1.00 0.00 N ATOM 89 NH2 ARG A 5 -10.720 -4.346 3.004 1.00 0.00 N ATOM 0 H ARG A 5 -5.964 -3.069 -1.697 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.414 -2.458 1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.001 -0.634 -0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.223 -1.880 0.148 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.876 -1.778 2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.107 -0.109 2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.996 -0.756 3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.589 -0.572 1.927 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.778 -3.262 2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.168 -1.338 3.908 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.164 -2.766 4.208 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.070 -4.939 2.488 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.556 -4.751 3.424 1.00 0.00 H new ATOM 103 N ASN A 6 -5.697 -4.997 0.681 1.00 0.00 N ATOM 104 CA ASN A 6 -5.890 -6.417 1.091 1.00 0.00 C ATOM 105 C ASN A 6 -4.528 -6.955 1.638 1.00 0.00 C ATOM 106 O ASN A 6 -3.735 -7.532 0.888 1.00 0.00 O ATOM 107 CB ASN A 6 -6.459 -7.225 -0.113 1.00 0.00 C ATOM 108 CG ASN A 6 -6.908 -8.649 0.230 1.00 0.00 C ATOM 109 OD1 ASN A 6 -8.003 -8.875 0.732 1.00 0.00 O ATOM 110 ND2 ASN A 6 -6.087 -9.643 -0.008 1.00 0.00 N ATOM 0 H ASN A 6 -4.744 -4.792 0.381 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.620 -6.520 1.893 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.307 -6.681 -0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.698 -7.276 -0.892 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.361 -10.598 0.224 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.174 -9.462 -0.426 1.00 0.00 H new ATOM 117 N ILE A 7 -4.238 -6.733 2.937 1.00 0.00 N ATOM 118 CA ILE A 7 -2.940 -7.155 3.571 1.00 0.00 C ATOM 119 C ILE A 7 -3.028 -8.554 4.256 1.00 0.00 C ATOM 120 O ILE A 7 -2.194 -9.436 4.044 1.00 0.00 O ATOM 121 CB ILE A 7 -2.302 -6.117 4.588 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.167 -4.886 4.986 1.00 0.00 C ATOM 123 CG2 ILE A 7 -0.877 -5.759 4.132 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.554 -3.878 5.978 1.00 0.00 C ATOM 0 H ILE A 7 -4.876 -6.265 3.580 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.268 -7.204 2.714 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.258 -6.636 5.545 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.425 -4.347 4.074 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.100 -5.254 5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.440 -5.046 4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.266 -6.661 4.104 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.914 -5.315 3.137 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.265 -3.073 6.165 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.324 -4.384 6.916 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.639 -3.463 5.556 1.00 0.00 H new ATOM 136 N ARG A 8 -3.997 -8.675 5.173 1.00 0.00 N ATOM 137 CA ARG A 8 -4.146 -9.822 6.097 1.00 0.00 C ATOM 138 C ARG A 8 -4.578 -11.126 5.352 1.00 0.00 C ATOM 139 O ARG A 8 -5.530 -11.115 4.565 1.00 0.00 O ATOM 140 CB ARG A 8 -5.195 -9.419 7.177 1.00 0.00 C ATOM 141 CG ARG A 8 -4.981 -8.107 7.988 1.00 0.00 C ATOM 142 CD ARG A 8 -3.783 -8.093 8.965 1.00 0.00 C ATOM 143 NE ARG A 8 -2.556 -7.580 8.293 1.00 0.00 N ATOM 144 CZ ARG A 8 -1.357 -7.440 8.862 1.00 0.00 C ATOM 145 NH1 ARG A 8 -1.092 -7.801 10.093 1.00 0.00 N ATOM 146 NH2 ARG A 8 -0.394 -6.918 8.157 1.00 0.00 N ATOM 0 H ARG A 8 -4.719 -7.966 5.301 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.185 -10.047 6.559 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.164 -9.345 6.683 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.263 -10.239 7.891 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.857 -7.285 7.283 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.889 -7.904 8.557 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.019 -7.469 9.827 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.603 -9.100 9.341 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.640 -7.312 7.312 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.823 -8.215 10.672 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.155 -7.669 10.473 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.566 -6.628 7.194 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.532 -6.800 8.568 1.00 0.00 H new