USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc=-0.00958 K(o=-0.0096,f=-1.8!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.659 -12.063 8.049 1.00 1.00 N ATOM 2 CA GLU A 1 -6.432 -11.460 7.454 1.00 1.00 C ATOM 3 C GLU A 1 -6.484 -9.945 7.619 1.00 1.00 C ATOM 4 O GLU A 1 -7.404 -9.290 7.128 1.00 1.00 O ATOM 5 CB GLU A 1 -6.357 -11.824 5.970 1.00 1.00 C ATOM 6 CG GLU A 1 -5.055 -11.281 5.375 1.00 1.00 C ATOM 7 CD GLU A 1 -4.947 -11.676 3.907 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.698 -12.544 3.490 1.00 1.00 O ATOM 9 OE2 GLU A 1 -4.118 -11.104 3.219 1.00 1.00 O ATOM 0 H1 GLU A 1 -7.627 -13.097 7.938 1.00 1.00 H new ATOM 0 H2 GLU A 1 -7.708 -11.825 9.060 1.00 1.00 H new ATOM 0 H3 GLU A 1 -8.500 -11.689 7.564 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.547 -11.845 7.961 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.401 -12.906 5.848 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -7.213 -11.408 5.439 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.027 -10.196 5.471 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.202 -11.672 5.929 1.00 1.00 H new ATOM 18 N LEU A 2 -5.493 -9.394 8.311 1.00 1.00 N ATOM 19 CA LEU A 2 -5.439 -7.952 8.532 1.00 1.00 C ATOM 20 C LEU A 2 -4.960 -7.242 7.270 1.00 1.00 C ATOM 21 O LEU A 2 -4.094 -7.742 6.555 1.00 1.00 O ATOM 22 CB LEU A 2 -4.487 -7.637 9.689 1.00 1.00 C ATOM 23 CG LEU A 2 -4.987 -8.297 10.981 1.00 1.00 C ATOM 24 CD1 LEU A 2 -3.952 -8.078 12.089 1.00 1.00 C ATOM 25 CD2 LEU A 2 -6.337 -7.685 11.406 1.00 1.00 C ATOM 0 H LEU A 2 -4.722 -9.918 8.726 1.00 1.00 H new ATOM 0 HA LEU A 2 -6.440 -7.599 8.781 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -3.485 -7.995 9.453 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -4.415 -6.558 9.827 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.126 -9.364 10.808 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -4.301 -8.545 13.010 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -3.003 -8.524 11.793 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -3.815 -7.009 12.253 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -6.680 -8.162 12.324 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.214 -6.616 11.577 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -7.073 -7.844 10.618 1.00 1.00 H new ATOM 37 N TYR A 3 -5.532 -6.071 7.003 1.00 1.00 N ATOM 38 CA TYR A 3 -5.155 -5.298 5.824 1.00 1.00 C ATOM 39 C TYR A 3 -3.869 -4.521 6.081 1.00 1.00 C ATOM 40 O TYR A 3 -3.690 -3.935 7.149 1.00 1.00 O ATOM 41 CB TYR A 3 -6.275 -4.321 5.461 1.00 1.00 C ATOM 42 CG TYR A 3 -7.506 -5.095 5.050 1.00 1.00 C ATOM 43 CD1 TYR A 3 -7.608 -5.611 3.753 1.00 1.00 C ATOM 44 CD2 TYR A 3 -8.546 -5.294 5.966 1.00 1.00 C ATOM 45 CE1 TYR A 3 -8.750 -6.328 3.372 1.00 1.00 C ATOM 46 CE2 TYR A 3 -9.688 -6.010 5.585 1.00 1.00 C ATOM 47 CZ TYR A 3 -9.790 -6.527 4.289 1.00 1.00 C ATOM 48 OH TYR A 3 -10.914 -7.232 3.914 1.00 1.00 O ATOM 0 H TYR A 3 -6.252 -5.640 7.582 1.00 1.00 H new ATOM 0 HA TYR A 3 -4.991 -5.990 4.998 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.503 -3.680 6.313 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -5.954 -3.669 4.648 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -6.806 -5.457 3.046 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -8.468 -4.895 6.967 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -8.828 -6.727 2.372 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -10.490 -6.163 6.292 1.00 1.00 H new ATOM 0 HH TYR A 3 -11.537 -7.279 4.669 1.00 1.00 H new ATOM 58 N GLU A 4 -2.975 -4.518 5.094 1.00 1.00 N ATOM 59 CA GLU A 4 -1.704 -3.805 5.219 1.00 1.00 C ATOM 60 C GLU A 4 -1.834 -2.387 4.671 1.00 1.00 C ATOM 61 O GLU A 4 -2.407 -2.175 3.602 1.00 1.00 O ATOM 62 CB GLU A 4 -0.612 -4.551 4.446 1.00 1.00 C ATOM 63 CG GLU A 4 -0.378 -5.928 5.075 1.00 1.00 C ATOM 64 CD GLU A 4 0.180 -5.777 6.486 1.00 1.00 C ATOM 65 OE1 GLU A 4 0.693 -4.712 6.788 1.00 1.00 O ATOM 66 OE2 GLU A 4 0.089 -6.729 7.244 1.00 1.00 O ATOM 0 H GLU A 4 -3.105 -4.998 4.204 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.436 -3.755 6.274 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.905 -4.663 3.402 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.313 -3.974 4.457 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.314 -6.486 5.104 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.316 -6.502 4.462 1.00 1.00 H new ATOM 73 N ASN A 5 -1.304 -1.420 5.411 1.00 1.00 N ATOM 74 CA ASN A 5 -1.372 -0.026 4.990 1.00 1.00 C ATOM 75 C ASN A 5 -0.343 0.256 3.898 1.00 1.00 C ATOM 76 O ASN A 5 0.767 -0.273 3.928 1.00 1.00 O ATOM 77 CB ASN A 5 -1.112 0.895 6.184 1.00 1.00 C ATOM 78 CG ASN A 5 -2.286 0.834 7.155 1.00 1.00 C ATOM 79 OD1 ASN A 5 -3.377 0.399 6.785 1.00 1.00 O ATOM 80 ND2 ASN A 5 -2.128 1.248 8.383 1.00 1.00 N ATOM 0 H ASN A 5 -0.826 -1.574 6.299 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.369 0.164 4.594 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -0.194 0.597 6.691 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.967 1.919 5.839 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -2.909 1.211 9.038 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -1.223 1.608 8.687 1.00 1.00 H new ATOM 87 N LYS A 6 -0.723 1.091 2.937 1.00 1.00 N ATOM 88 CA LYS A 6 0.178 1.436 1.839 1.00 1.00 C ATOM 89 C LYS A 6 1.535 1.865 2.403 1.00 1.00 C ATOM 90 O LYS A 6 1.655 2.128 3.599 1.00 1.00 O ATOM 91 CB LYS A 6 -0.428 2.584 0.987 1.00 1.00 C ATOM 92 CG LYS A 6 -1.927 2.717 1.276 1.00 1.00 C ATOM 93 CD LYS A 6 -2.584 3.599 0.210 1.00 1.00 C ATOM 94 CE LYS A 6 -2.040 5.029 0.312 1.00 1.00 C ATOM 95 NZ LYS A 6 -2.949 5.957 -0.417 1.00 1.00 N ATOM 0 H LYS A 6 -1.639 1.538 2.894 1.00 1.00 H new ATOM 0 HA LYS A 6 0.312 0.562 1.202 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.079 3.522 1.213 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.270 2.384 -0.073 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.394 1.732 1.285 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.079 3.151 2.264 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.386 3.195 -0.783 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.666 3.601 0.343 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -1.961 5.326 1.358 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -1.036 5.079 -0.110 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -2.582 6.928 -0.349 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.002 5.676 -1.417 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.899 5.916 0.005 1.00 1.00 H new ATOM 109 N PRO A 7 2.546 1.971 1.576 1.00 1.00 N ATOM 110 CA PRO A 7 3.889 2.409 2.011 1.00 1.00 C ATOM 111 C PRO A 7 3.996 3.918 1.825 1.00 1.00 C ATOM 112 O PRO A 7 3.081 4.652 2.196 1.00 1.00 O ATOM 113 CB PRO A 7 4.780 1.653 1.038 1.00 1.00 C ATOM 114 CG PRO A 7 4.046 1.802 -0.246 1.00 1.00 C ATOM 115 CD PRO A 7 2.553 1.694 0.121 1.00 1.00 C ATOM 0 HA PRO A 7 4.138 2.215 3.054 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.781 2.082 0.986 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.895 0.607 1.321 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.267 2.760 -0.716 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.333 1.026 -0.955 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.949 2.415 -0.430 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.153 0.705 -0.103 1.00 1.00 H new ATOM 123 N ARG A 8 5.074 4.383 1.207 1.00 1.00 N ATOM 124 CA ARG A 8 5.212 5.808 0.941 1.00 1.00 C ATOM 125 C ARG A 8 4.467 6.128 -0.343 1.00 1.00 C ATOM 126 O ARG A 8 3.284 6.465 -0.324 1.00 1.00 O ATOM 127 CB ARG A 8 6.696 6.191 0.834 1.00 1.00 C ATOM 128 CG ARG A 8 6.857 7.659 0.397 1.00 1.00 C ATOM 129 CD ARG A 8 6.186 8.591 1.412 1.00 1.00 C ATOM 130 NE ARG A 8 6.660 9.959 1.224 1.00 1.00 N ATOM 131 CZ ARG A 8 5.925 11.003 1.604 1.00 1.00 C ATOM 132 NH1 ARG A 8 4.767 10.813 2.172 1.00 1.00 N ATOM 133 NH2 ARG A 8 6.367 12.216 1.412 1.00 1.00 N ATOM 0 H ARG A 8 5.852 3.807 0.886 1.00 1.00 H new ATOM 0 HA ARG A 8 4.786 6.388 1.760 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.185 6.039 1.796 1.00 1.00 H new ATOM 0 HB3 ARG A 8 7.193 5.538 0.117 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.915 7.906 0.310 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.414 7.803 -0.588 1.00 1.00 H new ATOM 0 HD2 ARG A 8 5.103 8.553 1.292 1.00 1.00 H new ATOM 0 HD3 ARG A 8 6.407 8.257 2.426 1.00 1.00 H new ATOM 0 HE ARG A 8 7.571 10.118 0.794 1.00 1.00 H new ATOM 0 HH11 ARG A 8 4.424 9.865 2.326 1.00 1.00 H new ATOM 0 HH12 ARG A 8 4.204 11.612 2.463 1.00 1.00 H new ATOM 0 HH21 ARG A 8 7.275 12.364 0.971 1.00 1.00 H new ATOM 0 HH22 ARG A 8 5.805 13.016 1.703 1.00 1.00 H new ATOM 147 N ARG A 9 5.164 5.974 -1.464 1.00 1.00 N ATOM 148 CA ARG A 9 4.564 6.195 -2.774 1.00 1.00 C ATOM 149 C ARG A 9 4.125 4.838 -3.340 1.00 1.00 C ATOM 150 O ARG A 9 4.973 4.032 -3.719 1.00 1.00 O ATOM 151 CB ARG A 9 5.566 6.872 -3.730 1.00 1.00 C ATOM 152 CG ARG A 9 6.922 6.150 -3.719 1.00 1.00 C ATOM 153 CD ARG A 9 7.990 7.049 -4.353 1.00 1.00 C ATOM 154 NE ARG A 9 9.139 6.251 -4.768 1.00 1.00 N ATOM 155 CZ ARG A 9 9.928 5.665 -3.875 1.00 1.00 C ATOM 156 NH1 ARG A 9 9.697 5.814 -2.600 1.00 1.00 N ATOM 157 NH2 ARG A 9 10.942 4.945 -4.274 1.00 1.00 N ATOM 0 H ARG A 9 6.145 5.697 -1.491 1.00 1.00 H new ATOM 0 HA ARG A 9 3.704 6.857 -2.674 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.161 6.875 -4.742 1.00 1.00 H new ATOM 0 HB3 ARG A 9 5.703 7.913 -3.439 1.00 1.00 H new ATOM 0 HG2 ARG A 9 7.204 5.900 -2.696 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.850 5.211 -4.268 1.00 1.00 H new ATOM 0 HD2 ARG A 9 7.572 7.572 -5.213 1.00 1.00 H new ATOM 0 HD3 ARG A 9 8.305 7.810 -3.639 1.00 1.00 H new ATOM 0 HE ARG A 9 9.340 6.141 -5.762 1.00 1.00 H new ATOM 0 HH11 ARG A 9 8.909 6.381 -2.287 1.00 1.00 H new ATOM 0 HH12 ARG A 9 10.304 5.363 -1.916 1.00 1.00 H new ATOM 0 HH21 ARG A 9 11.127 4.833 -5.271 1.00 1.00 H new ATOM 0 HH22 ARG A 9 11.549 4.495 -3.589 1.00 1.00 H new ATOM 171 N PRO A 10 2.846 4.525 -3.378 1.00 1.00 N ATOM 172 CA PRO A 10 2.400 3.198 -3.882 1.00 1.00 C ATOM 173 C PRO A 10 2.553 3.083 -5.398 1.00 1.00 C ATOM 174 O PRO A 10 2.555 4.088 -6.108 1.00 1.00 O ATOM 175 CB PRO A 10 0.933 3.115 -3.439 1.00 1.00 C ATOM 176 CG PRO A 10 0.470 4.535 -3.382 1.00 1.00 C ATOM 177 CD PRO A 10 1.695 5.367 -2.977 1.00 1.00 C ATOM 0 HA PRO A 10 2.999 2.377 -3.489 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.339 2.533 -4.144 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.840 2.629 -2.468 1.00 1.00 H new ATOM 0 HG2 PRO A 10 0.082 4.857 -4.348 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.337 4.653 -2.659 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.709 6.331 -3.485 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.703 5.571 -1.906 1.00 1.00 H new ATOM 185 N TYR A 11 2.691 1.854 -5.884 1.00 1.00 N ATOM 186 CA TYR A 11 2.856 1.626 -7.316 1.00 1.00 C ATOM 187 C TYR A 11 1.665 2.179 -8.090 1.00 1.00 C ATOM 188 O TYR A 11 0.544 1.687 -7.961 1.00 1.00 O ATOM 189 CB TYR A 11 2.989 0.127 -7.590 1.00 1.00 C ATOM 190 CG TYR A 11 4.226 -0.406 -6.908 1.00 1.00 C ATOM 191 CD1 TYR A 11 4.156 -0.849 -5.582 1.00 1.00 C ATOM 192 CD2 TYR A 11 5.442 -0.460 -7.601 1.00 1.00 C ATOM 193 CE1 TYR A 11 5.300 -1.345 -4.948 1.00 1.00 C ATOM 194 CE2 TYR A 11 6.587 -0.957 -6.965 1.00 1.00 C ATOM 195 CZ TYR A 11 6.516 -1.400 -5.638 1.00 1.00 C ATOM 196 OH TYR A 11 7.644 -1.891 -5.013 1.00 1.00 O ATOM 0 H TYR A 11 2.692 1.008 -5.315 1.00 1.00 H new ATOM 0 HA TYR A 11 3.758 2.141 -7.645 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.106 -0.399 -7.226 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.048 -0.053 -8.663 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.218 -0.808 -5.048 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.497 -0.119 -8.624 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.245 -1.686 -3.925 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.525 -0.999 -7.498 1.00 1.00 H new ATOM 0 HH TYR A 11 8.402 -1.860 -5.634 1.00 1.00 H new ATOM 206 N ILE A 12 1.920 3.205 -8.900 1.00 1.00 N ATOM 207 CA ILE A 12 0.868 3.829 -9.703 1.00 1.00 C ATOM 208 C ILE A 12 1.432 4.297 -11.040 1.00 1.00 C ATOM 209 O ILE A 12 2.519 4.870 -11.096 1.00 1.00 O ATOM 210 CB ILE A 12 0.274 5.022 -8.951 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.921 5.572 -9.733 1.00 1.00 C ATOM 212 CG2 ILE A 12 1.334 6.114 -8.806 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.686 6.572 -8.862 1.00 1.00 C ATOM 0 H ILE A 12 2.844 3.622 -9.018 1.00 1.00 H new ATOM 0 HA ILE A 12 0.086 3.092 -9.885 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.054 4.702 -7.962 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.579 6.057 -10.647 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.579 4.757 -10.033 1.00 1.00 H new ATOM 0 HG21 ILE A 12 0.910 6.963 -8.270 1.00 1.00 H new ATOM 0 HG22 ILE A 12 2.186 5.723 -8.250 1.00 1.00 H new ATOM 0 HG23 ILE A 12 1.663 6.436 -9.794 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.537 6.963 -9.419 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.041 6.072 -7.961 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.025 7.393 -8.585 1.00 1.00 H new ATOM 225 N LEU A 13 0.687 4.056 -12.115 1.00 1.00 N ATOM 226 CA LEU A 13 1.128 4.466 -13.445 1.00 1.00 C ATOM 227 C LEU A 13 -0.059 4.577 -14.399 1.00 1.00 C ATOM 228 O LEU A 13 0.144 5.031 -15.513 1.00 1.00 O ATOM 229 CB LEU A 13 2.162 3.468 -13.991 1.00 1.00 C ATOM 230 CG LEU A 13 1.486 2.157 -14.416 1.00 1.00 C ATOM 231 CD1 LEU A 13 2.566 1.132 -14.774 1.00 1.00 C ATOM 232 CD2 LEU A 13 0.630 1.612 -13.268 1.00 1.00 C ATOM 233 OXT LEU A 13 -1.152 4.209 -14.003 1.00 1.00 O ATOM 0 H LEU A 13 -0.217 3.583 -12.093 1.00 1.00 H new ATOM 0 HA LEU A 13 1.594 5.448 -13.366 1.00 1.00 H new ATOM 0 HB2 LEU A 13 2.682 3.906 -14.843 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.914 3.264 -13.229 1.00 1.00 H new ATOM 0 HG LEU A 13 0.847 2.343 -15.279 1.00 1.00 H new ATOM 0 HD11 LEU A 13 2.094 0.197 -15.077 1.00 1.00 H new ATOM 0 HD12 LEU A 13 3.173 1.515 -15.594 1.00 1.00 H new ATOM 0 HD13 LEU A 13 3.200 0.953 -13.906 1.00 1.00 H new ATOM 0 HD21 LEU A 13 0.154 0.682 -13.579 1.00 1.00 H new ATOM 0 HD22 LEU A 13 1.262 1.424 -12.400 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -0.136 2.342 -13.007 1.00 1.00 H new TER 245 LEU A 13