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+ 152:sc= 0.324 (180deg=0.0599) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 4 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.0079) USER MOD Single : A 6 ASN : amide:sc= 0.537 K(o=0.54,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.452 1.006 0.882 1.00 0.00 N ATOM 2 CA PHE A 1 2.528 1.520 -0.024 1.00 0.00 C ATOM 3 C PHE A 1 2.726 0.552 -1.229 1.00 0.00 C ATOM 4 O PHE A 1 2.533 0.937 -2.383 1.00 0.00 O ATOM 5 CB PHE A 1 3.861 1.806 0.747 1.00 0.00 C ATOM 6 CG PHE A 1 3.742 2.481 2.126 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.388 3.829 2.237 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.859 1.702 3.283 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.143 4.386 3.489 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.615 2.260 4.533 1.00 0.00 C ATOM 11 CZ PHE A 1 3.256 3.603 4.637 1.00 0.00 C ATOM 0 H1 PHE A 1 1.629 1.335 1.853 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.529 1.360 0.560 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.450 -0.034 0.864 1.00 0.00 H new ATOM 0 HA PHE A 1 2.208 2.483 -0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.386 0.860 0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.489 2.435 0.116 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.304 4.439 1.350 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.140 0.662 3.204 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.865 5.426 3.571 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.704 1.654 5.422 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.065 4.037 5.607 1.00 0.00 H new ATOM 21 N GLN A 2 3.088 -0.711 -0.938 1.00 0.00 N ATOM 22 CA GLN A 2 3.051 -1.826 -1.931 1.00 0.00 C ATOM 23 C GLN A 2 1.617 -2.385 -2.221 1.00 0.00 C ATOM 24 O GLN A 2 1.265 -2.591 -3.385 1.00 0.00 O ATOM 25 CB GLN A 2 4.000 -2.966 -1.457 1.00 0.00 C ATOM 26 CG GLN A 2 5.516 -2.644 -1.397 1.00 0.00 C ATOM 27 CD GLN A 2 6.245 -2.480 -2.741 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.687 -2.542 -3.832 1.00 0.00 O ATOM 29 NE2 GLN A 2 7.538 -2.271 -2.707 1.00 0.00 N ATOM 0 H GLN A 2 3.415 -0.997 -0.015 1.00 0.00 H new ATOM 0 HA GLN A 2 3.392 -1.412 -2.880 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.681 -3.280 -0.463 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.861 -3.819 -2.121 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.645 -1.724 -0.826 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.010 -3.439 -0.838 1.00 0.00 H new ATOM 0 HE21 GLN A 2 8.022 -2.216 -1.811 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.060 -2.163 -3.577 1.00 0.00 H new ATOM 38 N TRP A 3 0.813 -2.668 -1.178 1.00 0.00 N ATOM 39 CA TRP A 3 -0.561 -3.218 -1.330 1.00 0.00 C ATOM 40 C TRP A 3 -1.669 -2.133 -1.599 1.00 0.00 C ATOM 41 O TRP A 3 -1.458 -0.929 -1.433 1.00 0.00 O ATOM 42 CB TRP A 3 -0.827 -4.159 -0.111 1.00 0.00 C ATOM 43 CG TRP A 3 -1.534 -3.551 1.118 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.926 -3.614 1.244 1.00 0.00 C ATOM 45 CD2 TRP A 3 -1.114 -2.717 2.141 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.418 -2.766 2.238 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.275 -2.259 2.820 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.170 -2.300 2.569 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -2.160 -1.409 3.939 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.259 -1.489 3.705 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.887 -1.049 4.378 1.00 0.00 C ATOM 0 H TRP A 3 1.090 -2.525 -0.207 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.625 -3.806 -2.246 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.425 -5.001 -0.460 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.131 -4.563 0.218 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.553 -4.251 0.637 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.390 -2.569 2.477 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.058 -2.601 2.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.041 -1.044 4.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.232 -1.196 4.071 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.783 -0.421 5.251 1.00 0.00 H new ATOM 62 N GLN A 4 -2.884 -2.600 -1.936 1.00 0.00 N ATOM 63 CA GLN A 4 -4.095 -1.726 -2.042 1.00 0.00 C ATOM 64 C GLN A 4 -5.236 -2.078 -1.021 1.00 0.00 C ATOM 65 O GLN A 4 -5.477 -1.300 -0.094 1.00 0.00 O ATOM 66 CB GLN A 4 -4.442 -1.553 -3.543 1.00 0.00 C ATOM 67 CG GLN A 4 -5.000 -2.779 -4.322 1.00 0.00 C ATOM 68 CD GLN A 4 -6.516 -3.039 -4.327 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.964 -4.178 -4.348 1.00 0.00 O ATOM 70 NE2 GLN A 4 -7.355 -2.034 -4.266 1.00 0.00 N ATOM 0 H GLN A 4 -3.067 -3.582 -2.143 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.890 -0.717 -1.683 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.173 -0.748 -3.624 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.540 -1.217 -4.055 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.681 -2.681 -5.360 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.516 -3.670 -3.922 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.004 -1.077 -4.247 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.359 -2.209 -4.237 1.00 0.00 H new ATOM 79 N ARG A 5 -5.928 -3.227 -1.147 1.00 0.00 N ATOM 80 CA ARG A 5 -7.004 -3.654 -0.196 1.00 0.00 C ATOM 81 C ARG A 5 -6.904 -5.185 0.131 1.00 0.00 C ATOM 82 O ARG A 5 -7.754 -5.999 -0.242 1.00 0.00 O ATOM 83 CB ARG A 5 -8.377 -3.176 -0.746 1.00 0.00 C ATOM 84 CG ARG A 5 -9.598 -3.564 0.129 1.00 0.00 C ATOM 85 CD ARG A 5 -10.876 -2.744 -0.116 1.00 0.00 C ATOM 86 NE ARG A 5 -10.797 -1.466 0.644 1.00 0.00 N ATOM 87 CZ ARG A 5 -11.827 -0.663 0.915 1.00 0.00 C ATOM 88 NH1 ARG A 5 -13.040 -0.857 0.457 1.00 0.00 N ATOM 89 NH2 ARG A 5 -11.619 0.372 1.676 1.00 0.00 N ATOM 0 H ARG A 5 -5.767 -3.892 -1.904 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.878 -3.176 0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.353 -2.091 -0.851 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.517 -3.590 -1.745 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.825 -4.617 -0.041 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.318 -3.463 1.178 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.992 -2.540 -1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.752 -3.313 0.197 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.879 -1.181 0.986 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.237 -1.659 -0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.787 -0.206 0.700 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.687 0.552 2.049 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.388 1.003 1.900 1.00 0.00 H new ATOM 103 N ASN A 6 -5.842 -5.556 0.862 1.00 0.00 N ATOM 104 CA ASN A 6 -5.515 -6.954 1.254 1.00 0.00 C ATOM 105 C ASN A 6 -4.228 -6.874 2.148 1.00 0.00 C ATOM 106 O ASN A 6 -3.116 -7.032 1.635 1.00 0.00 O ATOM 107 CB ASN A 6 -5.328 -7.874 -0.006 1.00 0.00 C ATOM 108 CG ASN A 6 -6.266 -9.077 -0.112 1.00 0.00 C ATOM 109 OD1 ASN A 6 -5.897 -10.217 0.137 1.00 0.00 O ATOM 110 ND2 ASN A 6 -7.491 -8.880 -0.528 1.00 0.00 N ATOM 0 H ASN A 6 -5.162 -4.880 1.211 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.330 -7.412 1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.455 -7.262 -0.899 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.301 -8.239 -0.014 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.125 -9.671 -0.641 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.812 -7.935 -0.739 1.00 0.00 H new ATOM 117 N ILE A 7 -4.336 -6.592 3.471 1.00 0.00 N ATOM 118 CA ILE A 7 -3.124 -6.424 4.346 1.00 0.00 C ATOM 119 C ILE A 7 -2.633 -7.838 4.835 1.00 0.00 C ATOM 120 O ILE A 7 -1.589 -8.343 4.422 1.00 0.00 O ATOM 121 CB ILE A 7 -3.265 -5.402 5.551 1.00 0.00 C ATOM 122 CG1 ILE A 7 -4.285 -4.237 5.381 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.848 -4.900 5.928 1.00 0.00 C ATOM 124 CD1 ILE A 7 -4.254 -3.094 6.416 1.00 0.00 C ATOM 0 H ILE A 7 -5.225 -6.476 3.957 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.371 -5.952 3.715 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.720 -5.961 6.369 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.131 -3.799 4.395 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.287 -4.666 5.387 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.920 -4.195 6.756 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.229 -5.747 6.225 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.397 -4.405 5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.019 -2.358 6.168 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.447 -3.498 7.410 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.274 -2.617 6.402 1.00 0.00 H new ATOM 136 N ARG A 8 -3.447 -8.468 5.697 1.00 0.00 N ATOM 137 CA ARG A 8 -3.338 -9.900 6.099 1.00 0.00 C ATOM 138 C ARG A 8 -3.576 -11.007 5.014 1.00 0.00 C ATOM 139 O ARG A 8 -3.125 -12.133 5.221 1.00 0.00 O ATOM 140 CB ARG A 8 -4.302 -10.110 7.310 1.00 0.00 C ATOM 141 CG ARG A 8 -5.780 -9.607 7.149 1.00 0.00 C ATOM 142 CD ARG A 8 -6.292 -8.571 8.176 1.00 0.00 C ATOM 143 NE ARG A 8 -5.330 -7.448 8.385 1.00 0.00 N ATOM 144 CZ ARG A 8 -5.534 -6.383 9.160 1.00 0.00 C ATOM 145 NH1 ARG A 8 -6.696 -6.077 9.680 1.00 0.00 N ATOM 146 NH2 ARG A 8 -4.523 -5.603 9.417 1.00 0.00 N ATOM 0 H ARG A 8 -4.225 -7.991 6.153 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.284 -10.050 6.332 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.331 -11.176 7.537 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.868 -9.611 8.177 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.883 -9.175 6.154 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.438 -10.475 7.189 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.246 -8.169 7.836 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.477 -9.069 9.128 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.439 -7.501 7.891 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.507 -6.668 9.499 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.790 -5.248 10.266 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.604 -5.814 9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.650 -4.781 10.007 1.00 0.00 H new