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+ 153:sc= 0.257 (180deg=0.0661) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.771 -0.102 0.064 1.00 0.00 N ATOM 2 CA PHE A 1 2.718 0.156 -1.070 1.00 0.00 C ATOM 3 C PHE A 1 2.794 -1.073 -2.021 1.00 0.00 C ATOM 4 O PHE A 1 2.509 -0.965 -3.214 1.00 0.00 O ATOM 5 CB PHE A 1 4.129 0.606 -0.567 1.00 0.00 C ATOM 6 CG PHE A 1 4.164 1.642 0.571 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.641 2.924 0.386 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.589 1.247 1.844 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.526 3.795 1.466 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.479 2.120 2.921 1.00 0.00 C ATOM 11 CZ PHE A 1 3.946 3.394 2.734 1.00 0.00 C ATOM 0 H1 PHE A 1 2.052 0.468 0.887 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.806 0.157 -0.224 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.798 -1.111 0.316 1.00 0.00 H new ATOM 0 HA PHE A 1 2.322 0.991 -1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.670 -0.280 -0.236 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.677 1.015 -1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.325 3.240 -0.597 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.004 0.261 1.991 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.111 4.782 1.322 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.807 1.811 3.902 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.858 4.071 3.571 1.00 0.00 H new ATOM 21 N GLN A 2 3.162 -2.245 -1.470 1.00 0.00 N ATOM 22 CA GLN A 2 3.071 -3.557 -2.176 1.00 0.00 C ATOM 23 C GLN A 2 1.625 -4.042 -2.574 1.00 0.00 C ATOM 24 O GLN A 2 1.464 -4.706 -3.600 1.00 0.00 O ATOM 25 CB GLN A 2 3.798 -4.575 -1.246 1.00 0.00 C ATOM 26 CG GLN A 2 4.164 -5.944 -1.876 1.00 0.00 C ATOM 27 CD GLN A 2 5.396 -5.964 -2.798 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.847 -4.966 -3.350 1.00 0.00 O ATOM 29 NE2 GLN A 2 5.990 -7.117 -2.997 1.00 0.00 N ATOM 0 H GLN A 2 3.532 -2.319 -0.523 1.00 0.00 H new ATOM 0 HA GLN A 2 3.539 -3.459 -3.156 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.714 -4.111 -0.881 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.165 -4.757 -0.377 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.329 -6.658 -1.069 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.305 -6.299 -2.445 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.632 -7.960 -2.548 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.810 -7.171 -3.601 1.00 0.00 H new ATOM 38 N TRP A 3 0.603 -3.750 -1.749 1.00 0.00 N ATOM 39 CA TRP A 3 -0.809 -4.153 -1.976 1.00 0.00 C ATOM 40 C TRP A 3 -1.761 -2.938 -2.252 1.00 0.00 C ATOM 41 O TRP A 3 -1.382 -1.768 -2.169 1.00 0.00 O ATOM 42 CB TRP A 3 -1.230 -5.032 -0.754 1.00 0.00 C ATOM 43 CG TRP A 3 -1.638 -4.319 0.558 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.969 -4.247 1.007 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.900 -3.599 1.490 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.099 -3.475 2.174 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.804 -3.091 2.458 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.490 -3.345 1.617 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.327 -2.349 3.560 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.940 -2.609 2.715 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.045 -2.119 3.673 1.00 0.00 C ATOM 0 H TRP A 3 0.731 -3.218 -0.888 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.898 -4.737 -2.892 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.067 -5.657 -1.067 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.401 -5.701 -0.525 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.798 -4.730 0.511 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.950 -3.251 2.690 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.187 -3.714 0.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.011 -1.966 4.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.996 -2.415 2.827 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.422 -1.554 4.513 1.00 0.00 H new ATOM 62 N GLN A 4 -3.043 -3.246 -2.509 1.00 0.00 N ATOM 63 CA GLN A 4 -4.134 -2.233 -2.555 1.00 0.00 C ATOM 64 C GLN A 4 -4.588 -1.758 -1.125 1.00 0.00 C ATOM 65 O GLN A 4 -3.863 -1.020 -0.457 1.00 0.00 O ATOM 66 CB GLN A 4 -5.238 -2.856 -3.471 1.00 0.00 C ATOM 67 CG GLN A 4 -5.051 -2.600 -4.982 1.00 0.00 C ATOM 68 CD GLN A 4 -5.454 -1.198 -5.471 1.00 0.00 C ATOM 69 OE1 GLN A 4 -4.647 -0.440 -5.993 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.693 -0.788 -5.298 1.00 0.00 N ATOM 0 H GLN A 4 -3.361 -4.198 -2.691 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.814 -1.285 -2.987 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.266 -3.932 -3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.207 -2.460 -3.168 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.004 -2.767 -5.234 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.633 -3.339 -5.533 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.379 -1.406 -4.865 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.967 0.148 -5.597 1.00 0.00 H new ATOM 79 N ARG A 5 -5.791 -2.141 -0.661 1.00 0.00 N ATOM 80 CA ARG A 5 -6.361 -1.700 0.645 1.00 0.00 C ATOM 81 C ARG A 5 -7.190 -2.867 1.297 1.00 0.00 C ATOM 82 O ARG A 5 -8.401 -2.793 1.521 1.00 0.00 O ATOM 83 CB ARG A 5 -7.045 -0.313 0.416 1.00 0.00 C ATOM 84 CG ARG A 5 -8.123 0.112 1.437 1.00 0.00 C ATOM 85 CD ARG A 5 -8.252 1.621 1.724 1.00 0.00 C ATOM 86 NE ARG A 5 -7.392 1.964 2.894 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.745 2.750 3.913 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.786 3.546 3.890 1.00 0.00 N ATOM 89 NH2 ARG A 5 -7.015 2.730 4.990 1.00 0.00 N ATOM 0 H ARG A 5 -6.407 -2.769 -1.178 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.618 -1.508 1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.268 0.451 0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.500 -0.318 -0.575 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.088 -0.250 1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.918 -0.397 2.379 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.949 2.198 0.851 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.291 1.878 1.931 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.454 1.564 2.917 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.378 3.588 3.060 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.004 4.123 4.702 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.196 2.124 5.040 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.262 3.321 5.784 1.00 0.00 H new ATOM 103 N ASN A 6 -6.483 -3.955 1.636 1.00 0.00 N ATOM 104 CA ASN A 6 -7.024 -5.123 2.384 1.00 0.00 C ATOM 105 C ASN A 6 -5.810 -6.045 2.735 1.00 0.00 C ATOM 106 O ASN A 6 -5.398 -6.858 1.902 1.00 0.00 O ATOM 107 CB ASN A 6 -8.146 -5.870 1.583 1.00 0.00 C ATOM 108 CG ASN A 6 -9.266 -6.486 2.426 1.00 0.00 C ATOM 109 OD1 ASN A 6 -9.373 -7.693 2.616 1.00 0.00 O ATOM 110 ND2 ASN A 6 -10.169 -5.679 2.927 1.00 0.00 N ATOM 0 H ASN A 6 -5.497 -4.060 1.397 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.516 -4.796 3.300 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.591 -5.169 0.877 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.681 -6.662 0.995 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.948 -6.057 3.467 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.093 -4.673 2.777 1.00 0.00 H new ATOM 117 N ILE A 7 -5.203 -5.911 3.937 1.00 0.00 N ATOM 118 CA ILE A 7 -3.978 -6.705 4.315 1.00 0.00 C ATOM 119 C ILE A 7 -4.403 -8.157 4.741 1.00 0.00 C ATOM 120 O ILE A 7 -4.368 -9.080 3.925 1.00 0.00 O ATOM 121 CB ILE A 7 -2.949 -6.008 5.310 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.289 -4.561 5.779 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.507 -6.114 4.746 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.356 -3.932 6.831 1.00 0.00 C ATOM 0 H ILE A 7 -5.526 -5.272 4.664 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.368 -6.762 3.413 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.036 -6.577 6.236 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.297 -3.913 4.902 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.302 -4.564 6.182 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.811 -5.634 5.434 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.238 -7.164 4.631 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.458 -5.618 3.776 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.703 -2.927 7.070 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.362 -4.542 7.734 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.342 -3.881 6.434 1.00 0.00 H new ATOM 136 N ARG A 8 -4.884 -8.330 5.990 1.00 0.00 N ATOM 137 CA ARG A 8 -5.647 -9.531 6.449 1.00 0.00 C ATOM 138 C ARG A 8 -4.798 -10.863 6.451 1.00 0.00 C ATOM 139 O ARG A 8 -3.747 -10.926 7.092 1.00 0.00 O ATOM 140 CB ARG A 8 -7.089 -9.593 5.818 1.00 0.00 C ATOM 141 CG ARG A 8 -7.906 -8.309 5.510 1.00 0.00 C ATOM 142 CD ARG A 8 -8.093 -7.273 6.634 1.00 0.00 C ATOM 143 NE ARG A 8 -8.933 -7.758 7.768 1.00 0.00 N ATOM 144 CZ ARG A 8 -10.264 -7.681 7.843 1.00 0.00 C ATOM 145 NH1 ARG A 8 -11.019 -7.211 6.882 1.00 0.00 N ATOM 146 NH2 ARG A 8 -10.846 -8.100 8.930 1.00 0.00 N ATOM 0 H ARG A 8 -4.756 -7.635 6.725 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.847 -9.411 7.514 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.999 -10.141 4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.699 -10.202 6.486 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.428 -7.805 4.670 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.896 -8.618 5.175 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.114 -6.986 7.017 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.548 -6.375 6.216 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.447 -8.186 8.556 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.594 -6.878 6.016 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.032 -7.178 6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.286 -8.475 9.696 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.861 -8.053 9.015 1.00 0.00 H new