USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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= -2.12! C(o=-2.1!,f=-8.2!) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.492) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.166 -10.443 7.717 1.00 1.00 N ATOM 2 CA GLU A 1 -3.592 -9.032 7.940 1.00 1.00 C ATOM 3 C GLU A 1 -4.420 -8.562 6.748 1.00 1.00 C ATOM 4 O GLU A 1 -3.878 -8.231 5.694 1.00 1.00 O ATOM 5 CB GLU A 1 -2.352 -8.149 8.101 1.00 1.00 C ATOM 6 CG GLU A 1 -2.782 -6.718 8.429 1.00 1.00 C ATOM 7 CD GLU A 1 -1.553 -5.842 8.644 1.00 1.00 C ATOM 8 OE1 GLU A 1 -0.467 -6.286 8.310 1.00 1.00 O ATOM 9 OE2 GLU A 1 -1.715 -4.738 9.138 1.00 1.00 O ATOM 0 H1 GLU A 1 -2.601 -10.767 8.528 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.006 -11.048 7.617 1.00 1.00 H new ATOM 0 H3 GLU A 1 -2.593 -10.500 6.851 1.00 1.00 H new ATOM 0 HA GLU A 1 -4.197 -8.965 8.844 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.715 -8.539 8.895 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -1.762 -8.162 7.184 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -3.388 -6.316 7.617 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -3.404 -6.712 9.324 1.00 1.00 H new ATOM 18 N LEU A 2 -5.737 -8.541 6.923 1.00 1.00 N ATOM 19 CA LEU A 2 -6.637 -8.118 5.856 1.00 1.00 C ATOM 20 C LEU A 2 -6.391 -6.657 5.487 1.00 1.00 C ATOM 21 O LEU A 2 -6.396 -6.296 4.310 1.00 1.00 O ATOM 22 CB LEU A 2 -8.092 -8.290 6.300 1.00 1.00 C ATOM 23 CG LEU A 2 -8.433 -9.783 6.430 1.00 1.00 C ATOM 24 CD1 LEU A 2 -9.801 -9.926 7.103 1.00 1.00 C ATOM 25 CD2 LEU A 2 -8.464 -10.458 5.040 1.00 1.00 C ATOM 0 H LEU A 2 -6.203 -8.811 7.789 1.00 1.00 H new ATOM 0 HA LEU A 2 -6.444 -8.740 4.982 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.250 -7.789 7.255 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -8.759 -7.819 5.578 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.667 -10.272 7.033 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -10.051 -10.983 7.199 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -9.769 -9.469 8.092 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -10.558 -9.428 6.497 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -8.707 -11.514 5.154 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -9.219 -9.977 4.419 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -7.487 -10.360 4.566 1.00 1.00 H new ATOM 37 N TYR A 3 -6.184 -5.819 6.497 1.00 1.00 N ATOM 38 CA TYR A 3 -5.948 -4.399 6.261 1.00 1.00 C ATOM 39 C TYR A 3 -4.634 -4.187 5.515 1.00 1.00 C ATOM 40 O TYR A 3 -3.605 -4.758 5.875 1.00 1.00 O ATOM 41 CB TYR A 3 -5.904 -3.649 7.593 1.00 1.00 C ATOM 42 CG TYR A 3 -5.701 -2.175 7.334 1.00 1.00 C ATOM 43 CD1 TYR A 3 -6.778 -1.384 6.919 1.00 1.00 C ATOM 44 CD2 TYR A 3 -4.436 -1.598 7.509 1.00 1.00 C ATOM 45 CE1 TYR A 3 -6.592 -0.018 6.679 1.00 1.00 C ATOM 46 CE2 TYR A 3 -4.251 -0.232 7.269 1.00 1.00 C ATOM 47 CZ TYR A 3 -5.329 0.559 6.854 1.00 1.00 C ATOM 48 OH TYR A 3 -5.146 1.906 6.617 1.00 1.00 O ATOM 0 H TYR A 3 -6.175 -6.095 7.479 1.00 1.00 H new ATOM 0 HA TYR A 3 -6.765 -4.013 5.651 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.831 -3.808 8.143 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -5.095 -4.035 8.213 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -7.753 -1.828 6.784 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -3.604 -2.208 7.829 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.424 0.592 6.358 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -3.276 0.212 7.404 1.00 1.00 H new ATOM 0 HH TYR A 3 -4.211 2.144 6.787 1.00 1.00 H new ATOM 58 N GLU A 4 -4.678 -3.361 4.475 1.00 1.00 N ATOM 59 CA GLU A 4 -3.484 -3.076 3.684 1.00 1.00 C ATOM 60 C GLU A 4 -2.641 -2.006 4.371 1.00 1.00 C ATOM 61 O GLU A 4 -3.173 -1.108 5.023 1.00 1.00 O ATOM 62 CB GLU A 4 -3.891 -2.598 2.283 1.00 1.00 C ATOM 63 CG GLU A 4 -2.652 -2.463 1.392 1.00 1.00 C ATOM 64 CD GLU A 4 -2.080 -3.841 1.073 1.00 1.00 C ATOM 65 OE1 GLU A 4 -2.726 -4.821 1.406 1.00 1.00 O ATOM 66 OE2 GLU A 4 -1.005 -3.896 0.503 1.00 1.00 O ATOM 0 H GLU A 4 -5.521 -2.880 4.161 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.893 -3.988 3.595 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -4.593 -3.304 1.839 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -4.405 -1.639 2.352 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -2.914 -1.947 0.468 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.899 -1.856 1.894 1.00 1.00 H new ATOM 73 N ASN A 5 -1.320 -2.110 4.224 1.00 1.00 N ATOM 74 CA ASN A 5 -0.399 -1.148 4.838 1.00 1.00 C ATOM 75 C ASN A 5 0.648 -0.684 3.830 1.00 1.00 C ATOM 76 O ASN A 5 1.779 -1.168 3.825 1.00 1.00 O ATOM 77 CB ASN A 5 0.297 -1.792 6.041 1.00 1.00 C ATOM 78 CG ASN A 5 1.095 -3.012 5.593 1.00 1.00 C ATOM 79 OD1 ASN A 5 1.104 -3.350 4.409 1.00 1.00 O ATOM 80 ND2 ASN A 5 1.769 -3.698 6.475 1.00 1.00 N ATOM 0 H ASN A 5 -0.863 -2.847 3.687 1.00 1.00 H new ATOM 0 HA ASN A 5 -0.974 -0.282 5.168 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.959 -1.069 6.518 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.443 -2.085 6.785 1.00 1.00 H new ATOM 0 HD21 ASN A 5 2.305 -4.516 6.184 1.00 1.00 H new ATOM 0 HD22 ASN A 5 1.760 -3.416 7.455 1.00 1.00 H new ATOM 87 N LYS A 6 0.264 0.266 2.983 1.00 1.00 N ATOM 88 CA LYS A 6 1.184 0.793 1.979 1.00 1.00 C ATOM 89 C LYS A 6 2.237 1.674 2.650 1.00 1.00 C ATOM 90 O LYS A 6 2.022 2.173 3.755 1.00 1.00 O ATOM 91 CB LYS A 6 0.423 1.617 0.902 1.00 1.00 C ATOM 92 CG LYS A 6 -0.964 2.043 1.409 1.00 1.00 C ATOM 93 CD LYS A 6 -0.823 2.970 2.628 1.00 1.00 C ATOM 94 CE LYS A 6 -2.096 3.807 2.794 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.294 2.931 2.643 1.00 1.00 N ATOM 0 H LYS A 6 -0.667 0.683 2.970 1.00 1.00 H new ATOM 0 HA LYS A 6 1.671 -0.050 1.488 1.00 1.00 H new ATOM 0 HB2 LYS A 6 1.004 2.500 0.638 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.315 1.023 -0.006 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.508 2.555 0.615 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.547 1.162 1.678 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -0.645 2.379 3.527 1.00 1.00 H new ATOM 0 HD3 LYS A 6 0.039 3.624 2.501 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -2.104 4.285 3.773 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.119 4.603 2.050 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.115 3.385 3.092 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.490 2.782 1.633 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.113 2.014 3.100 1.00 1.00 H new ATOM 109 N PRO A 7 3.350 1.903 1.996 1.00 1.00 N ATOM 110 CA PRO A 7 4.423 2.771 2.534 1.00 1.00 C ATOM 111 C PRO A 7 4.139 4.216 2.146 1.00 1.00 C ATOM 112 O PRO A 7 3.138 4.791 2.571 1.00 1.00 O ATOM 113 CB PRO A 7 5.656 2.228 1.823 1.00 1.00 C ATOM 114 CG PRO A 7 5.145 1.938 0.456 1.00 1.00 C ATOM 115 CD PRO A 7 3.730 1.371 0.665 1.00 1.00 C ATOM 0 HA PRO A 7 4.525 2.765 3.619 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.467 2.956 1.806 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.042 1.332 2.309 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.121 2.840 -0.155 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.784 1.221 -0.059 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.043 1.703 -0.113 1.00 1.00 H new ATOM 0 HD3 PRO A 7 3.726 0.281 0.650 1.00 1.00 H new ATOM 123 N ARG A 8 4.985 4.785 1.292 1.00 1.00 N ATOM 124 CA ARG A 8 4.762 6.139 0.812 1.00 1.00 C ATOM 125 C ARG A 8 3.821 6.085 -0.382 1.00 1.00 C ATOM 126 O ARG A 8 2.604 5.978 -0.220 1.00 1.00 O ATOM 127 CB ARG A 8 6.092 6.806 0.440 1.00 1.00 C ATOM 128 CG ARG A 8 5.839 8.253 0.016 1.00 1.00 C ATOM 129 CD ARG A 8 7.175 8.962 -0.217 1.00 1.00 C ATOM 130 NE ARG A 8 7.889 8.345 -1.329 1.00 1.00 N ATOM 131 CZ ARG A 8 9.117 8.735 -1.658 1.00 1.00 C ATOM 132 NH1 ARG A 8 9.699 9.693 -0.990 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.738 8.160 -2.651 1.00 1.00 N ATOM 0 H ARG A 8 5.822 4.333 0.923 1.00 1.00 H new ATOM 0 HA ARG A 8 4.308 6.740 1.600 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.774 6.779 1.290 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.571 6.257 -0.371 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.240 8.276 -0.894 1.00 1.00 H new ATOM 0 HG3 ARG A 8 5.269 8.774 0.786 1.00 1.00 H new ATOM 0 HD2 ARG A 8 7.002 10.017 -0.428 1.00 1.00 H new ATOM 0 HD3 ARG A 8 7.783 8.913 0.686 1.00 1.00 H new ATOM 0 HE ARG A 8 7.439 7.602 -1.863 1.00 1.00 H new ATOM 0 HH11 ARG A 8 9.212 10.143 -0.215 1.00 1.00 H new ATOM 0 HH12 ARG A 8 10.641 9.992 -1.243 1.00 1.00 H new ATOM 0 HH21 ARG A 8 9.282 7.412 -3.174 1.00 1.00 H new ATOM 0 HH22 ARG A 8 10.680 8.458 -2.905 1.00 1.00 H new ATOM 147 N ARG A 9 4.393 6.109 -1.583 1.00 1.00 N ATOM 148 CA ARG A 9 3.603 6.008 -2.805 1.00 1.00 C ATOM 149 C ARG A 9 3.618 4.541 -3.255 1.00 1.00 C ATOM 150 O ARG A 9 4.673 4.026 -3.622 1.00 1.00 O ATOM 151 CB ARG A 9 4.201 6.902 -3.902 1.00 1.00 C ATOM 152 CG ARG A 9 5.730 6.879 -3.818 1.00 1.00 C ATOM 153 CD ARG A 9 6.315 7.686 -4.977 1.00 1.00 C ATOM 154 NE ARG A 9 5.613 8.956 -5.114 1.00 1.00 N ATOM 155 CZ ARG A 9 5.802 9.735 -6.175 1.00 1.00 C ATOM 156 NH1 ARG A 9 6.628 9.367 -7.114 1.00 1.00 N ATOM 157 NH2 ARG A 9 5.162 10.868 -6.275 1.00 1.00 N ATOM 0 H ARG A 9 5.398 6.197 -1.735 1.00 1.00 H new ATOM 0 HA ARG A 9 2.581 6.339 -2.621 1.00 1.00 H new ATOM 0 HB2 ARG A 9 3.877 6.555 -4.883 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.837 7.923 -3.789 1.00 1.00 H new ATOM 0 HG2 ARG A 9 6.059 7.297 -2.867 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.092 5.852 -3.857 1.00 1.00 H new ATOM 0 HD2 ARG A 9 7.376 7.866 -4.805 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.235 7.116 -5.903 1.00 1.00 H new ATOM 0 HE ARG A 9 4.966 9.252 -4.384 1.00 1.00 H new ATOM 0 HH11 ARG A 9 7.129 8.482 -7.035 1.00 1.00 H new ATOM 0 HH12 ARG A 9 6.773 9.964 -7.928 1.00 1.00 H new ATOM 0 HH21 ARG A 9 4.517 11.156 -5.539 1.00 1.00 H new ATOM 0 HH22 ARG A 9 5.307 11.466 -7.089 1.00 1.00 H new ATOM 171 N PRO A 10 2.511 3.834 -3.212 1.00 1.00 N ATOM 172 CA PRO A 10 2.502 2.401 -3.605 1.00 1.00 C ATOM 173 C PRO A 10 2.557 2.228 -5.122 1.00 1.00 C ATOM 174 O PRO A 10 2.832 3.180 -5.852 1.00 1.00 O ATOM 175 CB PRO A 10 1.186 1.876 -3.019 1.00 1.00 C ATOM 176 CG PRO A 10 0.273 3.062 -3.002 1.00 1.00 C ATOM 177 CD PRO A 10 1.166 4.296 -2.806 1.00 1.00 C ATOM 0 HA PRO A 10 3.372 1.859 -3.236 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.776 1.070 -3.628 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.332 1.475 -2.016 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.288 3.133 -3.934 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.456 2.979 -2.196 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.830 5.133 -3.418 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.156 4.635 -1.770 1.00 1.00 H new ATOM 185 N TYR A 11 2.299 1.012 -5.589 1.00 1.00 N ATOM 186 CA TYR A 11 2.328 0.740 -7.022 1.00 1.00 C ATOM 187 C TYR A 11 1.085 1.312 -7.693 1.00 1.00 C ATOM 188 O TYR A 11 0.129 0.588 -7.976 1.00 1.00 O ATOM 189 CB TYR A 11 2.394 -0.768 -7.268 1.00 1.00 C ATOM 190 CG TYR A 11 3.616 -1.338 -6.588 1.00 1.00 C ATOM 191 CD1 TYR A 11 4.868 -1.252 -7.208 1.00 1.00 C ATOM 192 CD2 TYR A 11 3.497 -1.951 -5.335 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.000 -1.780 -6.575 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.628 -2.479 -4.703 1.00 1.00 C ATOM 195 CZ TYR A 11 5.881 -2.394 -5.323 1.00 1.00 C ATOM 196 OH TYR A 11 6.996 -2.915 -4.699 1.00 1.00 O ATOM 0 H TYR A 11 2.070 0.207 -5.005 1.00 1.00 H new ATOM 0 HA TYR A 11 3.213 1.214 -7.448 1.00 1.00 H new ATOM 0 HB2 TYR A 11 1.494 -1.249 -6.885 1.00 1.00 H new ATOM 0 HB3 TYR A 11 2.433 -0.971 -8.338 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.961 -0.779 -8.174 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.531 -2.016 -4.856 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.966 -1.713 -7.053 1.00 1.00 H new ATOM 0 HE2 TYR A 11 4.535 -2.952 -3.737 1.00 1.00 H new ATOM 0 HH TYR A 11 6.737 -3.304 -3.837 1.00 1.00 H new ATOM 206 N ILE A 12 1.104 2.622 -7.946 1.00 1.00 N ATOM 207 CA ILE A 12 -0.025 3.304 -8.586 1.00 1.00 C ATOM 208 C ILE A 12 0.446 4.124 -9.783 1.00 1.00 C ATOM 209 O ILE A 12 0.198 5.328 -9.862 1.00 1.00 O ATOM 210 CB ILE A 12 -0.717 4.217 -7.569 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.320 5.130 -6.905 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.400 3.358 -6.502 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.394 6.204 -6.082 1.00 1.00 C ATOM 0 H ILE A 12 1.888 3.233 -7.718 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.730 2.552 -8.941 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.461 4.830 -8.078 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.978 4.544 -6.264 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.948 5.597 -7.664 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.894 4.004 -5.776 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.139 2.711 -6.974 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.654 2.746 -5.995 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.345 6.852 -5.611 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.034 6.798 -6.735 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.003 5.728 -5.313 1.00 1.00 H new ATOM 225 N LEU A 13 1.118 3.463 -10.720 1.00 1.00 N ATOM 226 CA LEU A 13 1.611 4.140 -11.914 1.00 1.00 C ATOM 227 C LEU A 13 0.444 4.715 -12.714 1.00 1.00 C ATOM 228 O LEU A 13 0.657 5.683 -13.425 1.00 1.00 O ATOM 229 CB LEU A 13 2.404 3.155 -12.788 1.00 1.00 C ATOM 230 CG LEU A 13 3.818 2.941 -12.218 1.00 1.00 C ATOM 231 CD1 LEU A 13 4.691 4.196 -12.424 1.00 1.00 C ATOM 232 CD2 LEU A 13 3.727 2.614 -10.722 1.00 1.00 C ATOM 233 OXT LEU A 13 -0.647 4.179 -12.601 1.00 1.00 O ATOM 0 H LEU A 13 1.332 2.467 -10.677 1.00 1.00 H new ATOM 0 HA LEU A 13 2.267 4.955 -11.608 1.00 1.00 H new ATOM 0 HB2 LEU A 13 1.879 2.201 -12.839 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.471 3.537 -13.807 1.00 1.00 H new ATOM 0 HG LEU A 13 4.281 2.109 -12.748 1.00 1.00 H new ATOM 0 HD11 LEU A 13 5.685 4.019 -12.013 1.00 1.00 H new ATOM 0 HD12 LEU A 13 4.772 4.412 -13.489 1.00 1.00 H new ATOM 0 HD13 LEU A 13 4.234 5.045 -11.916 1.00 1.00 H new ATOM 0 HD21 LEU A 13 4.729 2.463 -10.321 1.00 1.00 H new ATOM 0 HD22 LEU A 13 3.247 3.440 -10.198 1.00 1.00 H new ATOM 0 HD23 LEU A 13 3.140 1.706 -10.583 1.00 1.00 H new TER 245 LEU A 13