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+ 151:sc= 0.298 (180deg=0.0556) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0.799 K(o=0.8,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.452 -2.767 1.770 1.00 0.00 N ATOM 2 CA PHE A 1 4.505 -1.843 1.254 1.00 0.00 C ATOM 3 C PHE A 1 3.804 -0.712 0.444 1.00 0.00 C ATOM 4 O PHE A 1 3.631 0.397 0.952 1.00 0.00 O ATOM 5 CB PHE A 1 5.668 -2.581 0.504 1.00 0.00 C ATOM 6 CG PHE A 1 6.128 -3.945 1.051 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.718 -4.052 2.314 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.864 -5.106 0.315 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.029 -5.304 2.838 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.180 -6.356 0.838 1.00 0.00 C ATOM 11 CZ PHE A 1 6.761 -6.456 2.100 1.00 0.00 C ATOM 0 H1 PHE A 1 3.847 -3.724 1.867 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.122 -2.433 2.698 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.652 -2.788 1.105 1.00 0.00 H new ATOM 0 HA PHE A 1 5.033 -1.379 2.087 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.361 -2.723 -0.532 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.532 -1.917 0.492 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.933 -3.161 2.885 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.413 -5.031 -0.663 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.478 -5.383 3.817 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.975 -7.249 0.266 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.004 -7.426 2.507 1.00 0.00 H new ATOM 21 N GLN A 2 3.389 -1.003 -0.804 1.00 0.00 N ATOM 22 CA GLN A 2 2.595 -0.054 -1.666 1.00 0.00 C ATOM 23 C GLN A 2 1.506 -0.743 -2.575 1.00 0.00 C ATOM 24 O GLN A 2 1.174 -0.307 -3.681 1.00 0.00 O ATOM 25 CB GLN A 2 3.535 0.811 -2.539 1.00 0.00 C ATOM 26 CG GLN A 2 4.577 1.677 -1.796 1.00 0.00 C ATOM 27 CD GLN A 2 5.414 2.601 -2.690 1.00 0.00 C ATOM 28 OE1 GLN A 2 4.935 3.239 -3.622 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.693 2.730 -2.430 1.00 0.00 N ATOM 0 H GLN A 2 3.585 -1.895 -1.258 1.00 0.00 H new ATOM 0 HA GLN A 2 2.047 0.573 -0.963 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.068 0.150 -3.222 1.00 0.00 H new ATOM 0 HB3 GLN A 2 2.919 1.471 -3.150 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.058 2.286 -1.056 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.251 1.017 -1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.112 2.209 -1.660 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.269 3.351 -2.998 1.00 0.00 H new ATOM 38 N TRP A 3 0.904 -1.801 -2.041 1.00 0.00 N ATOM 39 CA TRP A 3 -0.355 -2.410 -2.532 1.00 0.00 C ATOM 40 C TRP A 3 -1.644 -1.504 -2.536 1.00 0.00 C ATOM 41 O TRP A 3 -1.642 -0.349 -2.103 1.00 0.00 O ATOM 42 CB TRP A 3 -0.508 -3.690 -1.649 1.00 0.00 C ATOM 43 CG TRP A 3 -1.136 -3.571 -0.234 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.986 -4.577 0.274 1.00 0.00 C ATOM 45 CD2 TRP A 3 -1.158 -2.548 0.732 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.621 -4.184 1.456 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.082 -2.948 1.731 1.00 0.00 C ATOM 48 CE3 TRP A 3 -0.448 -1.308 0.885 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -2.311 -2.145 2.861 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -0.691 -0.542 2.027 1.00 0.00 C ATOM 51 CH2 TRP A 3 -1.610 -0.950 2.995 1.00 0.00 C ATOM 0 H TRP A 3 1.282 -2.284 -1.226 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.275 -2.609 -3.601 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.106 -4.406 -2.213 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.484 -4.126 -1.531 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.129 -5.539 -0.196 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.322 -4.696 1.991 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.256 -0.977 0.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.021 -2.451 3.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.156 0.386 2.164 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.780 -0.329 3.862 1.00 0.00 H new ATOM 62 N GLN A 4 -2.775 -2.101 -2.948 1.00 0.00 N ATOM 63 CA GLN A 4 -4.132 -1.547 -2.689 1.00 0.00 C ATOM 64 C GLN A 4 -4.639 -1.830 -1.231 1.00 0.00 C ATOM 65 O GLN A 4 -4.276 -1.102 -0.304 1.00 0.00 O ATOM 66 CB GLN A 4 -5.043 -2.048 -3.856 1.00 0.00 C ATOM 67 CG GLN A 4 -5.093 -1.089 -5.067 1.00 0.00 C ATOM 68 CD GLN A 4 -6.318 -0.161 -5.163 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.950 -0.040 -6.205 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.712 0.511 -4.101 1.00 0.00 N ATOM 0 H GLN A 4 -2.784 -2.978 -3.469 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.139 -0.457 -2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.685 -3.022 -4.191 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.055 -2.193 -3.478 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.197 -0.469 -5.047 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.047 -1.687 -5.977 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.199 0.424 -3.223 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.530 1.118 -4.156 1.00 0.00 H new ATOM 79 N ARG A 5 -5.510 -2.834 -1.025 1.00 0.00 N ATOM 80 CA ARG A 5 -6.140 -3.119 0.298 1.00 0.00 C ATOM 81 C ARG A 5 -6.460 -4.647 0.445 1.00 0.00 C ATOM 82 O ARG A 5 -7.613 -5.087 0.467 1.00 0.00 O ATOM 83 CB ARG A 5 -7.326 -2.127 0.506 1.00 0.00 C ATOM 84 CG ARG A 5 -8.230 -2.405 1.731 1.00 0.00 C ATOM 85 CD ARG A 5 -8.966 -1.191 2.328 1.00 0.00 C ATOM 86 NE ARG A 5 -8.077 -0.497 3.304 1.00 0.00 N ATOM 87 CZ ARG A 5 -8.485 0.219 4.353 1.00 0.00 C ATOM 88 NH1 ARG A 5 -9.740 0.512 4.590 1.00 0.00 N ATOM 89 NH2 ARG A 5 -7.588 0.653 5.190 1.00 0.00 N ATOM 0 H ARG A 5 -5.803 -3.475 -1.762 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.458 -2.933 1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.920 -1.120 0.599 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.947 -2.139 -0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.974 -3.149 1.445 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.617 -2.852 2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.258 -0.504 1.534 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.882 -1.515 2.822 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.071 -0.577 3.157 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.468 0.188 3.954 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.989 1.064 5.411 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.602 0.443 5.035 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.871 1.203 6.001 1.00 0.00 H new ATOM 103 N ASN A 6 -5.401 -5.454 0.607 1.00 0.00 N ATOM 104 CA ASN A 6 -5.504 -6.895 0.965 1.00 0.00 C ATOM 105 C ASN A 6 -4.185 -7.341 1.683 1.00 0.00 C ATOM 106 O ASN A 6 -3.305 -7.933 1.054 1.00 0.00 O ATOM 107 CB ASN A 6 -5.872 -7.723 -0.305 1.00 0.00 C ATOM 108 CG ASN A 6 -6.433 -9.115 -0.014 1.00 0.00 C ATOM 109 OD1 ASN A 6 -7.538 -9.269 0.501 1.00 0.00 O ATOM 110 ND2 ASN A 6 -5.705 -10.165 -0.306 1.00 0.00 N ATOM 0 H ASN A 6 -4.439 -5.133 0.495 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.310 -7.077 1.676 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.605 -7.164 -0.888 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.982 -7.826 -0.926 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.057 -11.101 -0.106 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.787 -10.046 -0.734 1.00 0.00 H new ATOM 117 N ILE A 7 -4.033 -7.026 2.989 1.00 0.00 N ATOM 118 CA ILE A 7 -2.789 -7.331 3.777 1.00 0.00 C ATOM 119 C ILE A 7 -2.999 -8.595 4.670 1.00 0.00 C ATOM 120 O ILE A 7 -2.446 -9.662 4.403 1.00 0.00 O ATOM 121 CB ILE A 7 -2.194 -6.115 4.598 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.207 -5.009 5.012 1.00 0.00 C ATOM 123 CG2 ILE A 7 -0.906 -5.590 3.927 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.698 -3.932 5.992 1.00 0.00 C ATOM 0 H ILE A 7 -4.756 -6.557 3.535 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.020 -7.543 3.034 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.920 -6.517 5.574 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.553 -4.509 4.107 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.075 -5.493 5.460 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.510 -4.754 4.504 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.165 -6.388 3.888 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.133 -5.257 2.914 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.498 -3.222 6.200 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.383 -4.406 6.922 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.853 -3.406 5.548 1.00 0.00 H new ATOM 136 N ARG A 8 -3.819 -8.440 5.726 1.00 0.00 N ATOM 137 CA ARG A 8 -4.320 -9.527 6.610 1.00 0.00 C ATOM 138 C ARG A 8 -4.794 -10.839 5.888 1.00 0.00 C ATOM 139 O ARG A 8 -5.345 -10.781 4.783 1.00 0.00 O ATOM 140 CB ARG A 8 -5.405 -8.943 7.589 1.00 0.00 C ATOM 141 CG ARG A 8 -6.170 -7.600 7.310 1.00 0.00 C ATOM 142 CD ARG A 8 -6.989 -7.346 6.011 1.00 0.00 C ATOM 143 NE ARG A 8 -7.156 -8.554 5.166 1.00 0.00 N ATOM 144 CZ ARG A 8 -7.665 -8.590 3.944 1.00 0.00 C ATOM 145 NH1 ARG A 8 -8.366 -7.621 3.412 1.00 0.00 N ATOM 146 NH2 ARG A 8 -7.434 -9.655 3.240 1.00 0.00 N ATOM 0 H ARG A 8 -4.168 -7.523 6.004 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.458 -9.878 7.178 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.166 -9.715 7.705 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.919 -8.827 8.558 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.858 -7.457 8.143 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.428 -6.803 7.369 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.973 -6.964 6.281 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.495 -6.570 5.426 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.849 -9.442 5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.549 -6.772 3.946 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.729 -7.715 2.463 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.882 -10.417 3.634 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.805 -9.731 2.293 1.00 0.00 H new