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+ 155:sc= 0.346 (180deg=0.168) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) 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=0.00091) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.900 0.488 0.637 1.00 0.00 N ATOM 2 CA PHE A 1 1.992 1.306 0.024 1.00 0.00 C ATOM 3 C PHE A 1 2.422 0.627 -1.309 1.00 0.00 C ATOM 4 O PHE A 1 2.237 1.194 -2.387 1.00 0.00 O ATOM 5 CB PHE A 1 3.171 1.558 1.027 1.00 0.00 C ATOM 6 CG PHE A 1 2.813 1.824 2.505 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.022 2.920 2.865 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.164 0.882 3.480 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.572 3.060 4.176 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.717 1.026 4.790 1.00 0.00 C ATOM 11 CZ PHE A 1 1.919 2.113 5.138 1.00 0.00 C ATOM 0 H1 PHE A 1 0.885 0.644 1.665 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.015 0.770 0.231 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.070 -0.519 0.442 1.00 0.00 H new ATOM 0 HA PHE A 1 1.629 2.307 -0.211 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.831 0.691 0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.745 2.410 0.663 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.759 3.660 2.124 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.785 0.039 3.214 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.954 3.903 4.447 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.989 0.295 5.537 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.569 2.222 6.154 1.00 0.00 H new ATOM 21 N GLN A 2 2.953 -0.609 -1.226 1.00 0.00 N ATOM 22 CA GLN A 2 3.092 -1.522 -2.396 1.00 0.00 C ATOM 23 C GLN A 2 1.832 -2.412 -2.717 1.00 0.00 C ATOM 24 O GLN A 2 1.657 -2.786 -3.879 1.00 0.00 O ATOM 25 CB GLN A 2 4.409 -2.314 -2.160 1.00 0.00 C ATOM 26 CG GLN A 2 4.851 -3.213 -3.343 1.00 0.00 C ATOM 27 CD GLN A 2 6.333 -3.605 -3.355 1.00 0.00 C ATOM 28 OE1 GLN A 2 7.144 -3.048 -4.085 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.748 -4.564 -2.564 1.00 0.00 N ATOM 0 H GLN A 2 3.299 -1.008 -0.353 1.00 0.00 H new ATOM 0 HA GLN A 2 3.150 -0.942 -3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.208 -1.605 -1.943 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.287 -2.938 -1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.252 -4.124 -3.328 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.622 -2.696 -4.275 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.088 -5.039 -1.949 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.731 -4.835 -2.563 1.00 0.00 H new ATOM 38 N TRP A 3 0.964 -2.754 -1.738 1.00 0.00 N ATOM 39 CA TRP A 3 -0.341 -3.424 -2.002 1.00 0.00 C ATOM 40 C TRP A 3 -1.507 -2.428 -2.339 1.00 0.00 C ATOM 41 O TRP A 3 -1.353 -1.204 -2.316 1.00 0.00 O ATOM 42 CB TRP A 3 -0.637 -4.408 -0.824 1.00 0.00 C ATOM 43 CG TRP A 3 -1.284 -3.860 0.469 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.647 -4.021 0.791 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.737 -3.177 1.545 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.979 -3.431 2.022 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.777 -2.924 2.478 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.586 -2.761 1.826 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.494 -2.269 3.699 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.845 -2.129 3.045 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.179 -1.886 3.967 1.00 0.00 C ATOM 0 H TRP A 3 1.141 -2.578 -0.749 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.269 -4.007 -2.920 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.286 -5.195 -1.208 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.305 -4.880 -0.545 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.356 -4.539 0.162 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.893 -3.387 2.473 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.379 -2.929 1.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.281 -2.069 4.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.854 -1.823 3.280 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.052 -1.394 4.901 1.00 0.00 H new ATOM 62 N GLN A 4 -2.704 -2.981 -2.606 1.00 0.00 N ATOM 63 CA GLN A 4 -3.959 -2.188 -2.736 1.00 0.00 C ATOM 64 C GLN A 4 -4.474 -1.614 -1.373 1.00 0.00 C ATOM 65 O GLN A 4 -3.914 -0.634 -0.883 1.00 0.00 O ATOM 66 CB GLN A 4 -4.956 -3.067 -3.557 1.00 0.00 C ATOM 67 CG GLN A 4 -4.878 -2.844 -5.083 1.00 0.00 C ATOM 68 CD GLN A 4 -5.863 -1.784 -5.599 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.971 -2.089 -6.023 1.00 0.00 O ATOM 70 NE2 GLN A 4 -5.538 -0.515 -5.518 1.00 0.00 N ATOM 0 H GLN A 4 -2.838 -3.983 -2.739 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.800 -1.261 -3.286 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.760 -4.118 -3.343 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.971 -2.857 -3.221 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.864 -2.545 -5.347 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.074 -3.788 -5.591 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.619 -0.245 -5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.204 0.202 -5.806 1.00 0.00 H new ATOM 79 N ARG A 5 -5.543 -2.165 -0.772 1.00 0.00 N ATOM 80 CA ARG A 5 -6.111 -1.648 0.518 1.00 0.00 C ATOM 81 C ARG A 5 -6.690 -2.727 1.512 1.00 0.00 C ATOM 82 O ARG A 5 -7.452 -2.403 2.431 1.00 0.00 O ATOM 83 CB ARG A 5 -7.055 -0.452 0.184 1.00 0.00 C ATOM 84 CG ARG A 5 -8.488 -0.776 -0.333 1.00 0.00 C ATOM 85 CD ARG A 5 -9.640 -0.174 0.502 1.00 0.00 C ATOM 86 NE ARG A 5 -9.599 -0.743 1.875 1.00 0.00 N ATOM 87 CZ ARG A 5 -10.403 -0.420 2.882 1.00 0.00 C ATOM 88 NH1 ARG A 5 -11.430 0.383 2.764 1.00 0.00 N ATOM 89 NH2 ARG A 5 -10.147 -0.936 4.048 1.00 0.00 N ATOM 0 H ARG A 5 -6.043 -2.971 -1.148 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.287 -1.285 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.154 0.157 1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.560 0.165 -0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.577 -0.416 -1.358 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.610 -1.859 -0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.547 0.911 0.542 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.599 -0.394 0.033 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.886 -1.448 2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.650 0.800 1.859 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.010 0.592 3.577 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.352 -1.564 4.164 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.741 -0.712 4.846 1.00 0.00 H new ATOM 103 N ASN A 6 -6.310 -4.002 1.346 1.00 0.00 N ATOM 104 CA ASN A 6 -6.868 -5.163 2.075 1.00 0.00 C ATOM 105 C ASN A 6 -5.695 -6.160 2.350 1.00 0.00 C ATOM 106 O ASN A 6 -5.308 -6.937 1.474 1.00 0.00 O ATOM 107 CB ASN A 6 -8.078 -5.761 1.290 1.00 0.00 C ATOM 108 CG ASN A 6 -7.981 -5.984 -0.235 1.00 0.00 C ATOM 109 OD1 ASN A 6 -7.402 -6.945 -0.726 1.00 0.00 O ATOM 110 ND2 ASN A 6 -8.562 -5.125 -1.040 1.00 0.00 N ATOM 0 H ASN A 6 -5.584 -4.268 0.681 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.284 -4.884 3.043 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.313 -6.724 1.743 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.933 -5.108 1.467 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.525 -5.266 -2.049 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.051 -4.316 -0.656 1.00 0.00 H new ATOM 117 N ILE A 7 -5.098 -6.107 3.561 1.00 0.00 N ATOM 118 CA ILE A 7 -3.816 -6.827 3.875 1.00 0.00 C ATOM 119 C ILE A 7 -4.068 -8.347 4.152 1.00 0.00 C ATOM 120 O ILE A 7 -3.735 -9.178 3.306 1.00 0.00 O ATOM 121 CB ILE A 7 -2.885 -6.156 4.979 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.368 -4.804 5.586 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.424 -6.089 4.466 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.538 -4.236 6.753 1.00 0.00 C ATOM 0 H ILE A 7 -5.474 -5.576 4.347 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.225 -6.730 2.964 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.950 -6.820 5.841 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.388 -4.061 4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.395 -4.932 5.929 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.792 -5.629 5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.065 -7.097 4.257 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.386 -5.494 3.554 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.975 -3.295 7.086 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.536 -4.948 7.579 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.514 -4.063 6.421 1.00 0.00 H new ATOM 136 N ARG A 8 -4.655 -8.668 5.328 1.00 0.00 N ATOM 137 CA ARG A 8 -5.172 -10.012 5.737 1.00 0.00 C ATOM 138 C ARG A 8 -4.850 -11.278 4.865 1.00 0.00 C ATOM 139 O ARG A 8 -5.658 -11.697 4.028 1.00 0.00 O ATOM 140 CB ARG A 8 -6.669 -9.927 6.200 1.00 0.00 C ATOM 141 CG ARG A 8 -7.644 -8.870 5.596 1.00 0.00 C ATOM 142 CD ARG A 8 -7.589 -7.380 6.039 1.00 0.00 C ATOM 143 NE ARG A 8 -6.969 -7.128 7.374 1.00 0.00 N ATOM 144 CZ ARG A 8 -6.830 -5.937 7.957 1.00 0.00 C ATOM 145 NH1 ARG A 8 -7.353 -4.833 7.485 1.00 0.00 N ATOM 146 NH2 ARG A 8 -6.141 -5.866 9.059 1.00 0.00 N ATOM 0 H ARG A 8 -4.792 -7.970 6.059 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.529 -10.244 6.586 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.113 -10.907 6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.660 -9.771 7.279 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.502 -8.887 4.515 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.657 -9.223 5.790 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.035 -6.816 5.288 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.605 -6.985 6.049 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.621 -7.939 7.885 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.902 -4.855 6.626 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.211 -3.951 7.977 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.724 -6.708 9.455 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.018 -4.968 9.527 1.00 0.00 H new