USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 GLY N :NH3+ 168:sc= 1.29 (180deg=1.08) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0223 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.253 K(o=0.25,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.471 8.159 -3.695 1.00 0.00 N ATOM 2 CA GLY A 1 0.149 8.218 -3.105 1.00 0.00 C ATOM 3 C GLY A 1 0.152 7.511 -1.791 1.00 0.00 C ATOM 4 O GLY A 1 1.224 7.236 -1.244 1.00 0.00 O ATOM 0 H1 GLY A 1 1.422 8.467 -4.687 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.114 8.785 -3.169 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.827 7.183 -3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.153 9.256 -2.969 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.579 7.759 -3.774 1.00 0.00 H new ATOM 10 N CYS A 2 -1.014 7.211 -1.279 1.00 0.00 N ATOM 11 CA CYS A 2 -1.140 6.497 -0.037 1.00 0.00 C ATOM 12 C CYS A 2 -2.246 5.487 -0.093 1.00 0.00 C ATOM 13 O CYS A 2 -3.409 5.817 -0.320 1.00 0.00 O ATOM 14 CB CYS A 2 -1.337 7.427 1.155 1.00 0.00 C ATOM 15 SG CYS A 2 0.156 8.351 1.657 1.00 0.00 S ATOM 0 H CYS A 2 -1.904 7.456 -1.713 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.195 5.973 0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.126 8.140 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.686 6.839 2.004 1.00 0.00 H new ATOM 20 N CYS A 3 -1.869 4.269 0.084 1.00 0.00 N ATOM 21 CA CYS A 3 -2.773 3.156 0.142 1.00 0.00 C ATOM 22 C CYS A 3 -2.783 2.651 1.574 1.00 0.00 C ATOM 23 O CYS A 3 -1.714 2.404 2.143 1.00 0.00 O ATOM 24 CB CYS A 3 -2.255 2.005 -0.717 1.00 0.00 C ATOM 25 SG CYS A 3 -1.874 2.357 -2.471 1.00 0.00 S ATOM 0 H CYS A 3 -0.891 4.003 0.197 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.756 3.474 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.350 1.618 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.996 1.206 -0.689 1.00 0.00 H new ATOM 30 N SER A 4 -3.937 2.553 2.176 1.00 0.00 N ATOM 31 CA SER A 4 -4.047 1.949 3.479 1.00 0.00 C ATOM 32 C SER A 4 -4.394 0.463 3.336 1.00 0.00 C ATOM 33 O SER A 4 -4.306 -0.318 4.289 1.00 0.00 O ATOM 34 CB SER A 4 -5.096 2.696 4.293 1.00 0.00 C ATOM 35 OG SER A 4 -6.272 2.899 3.531 1.00 0.00 O ATOM 0 H SER A 4 -4.819 2.885 1.784 1.00 0.00 H new ATOM 0 HA SER A 4 -3.095 2.017 4.005 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.334 2.131 5.194 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.696 3.657 4.616 1.00 0.00 H new ATOM 0 HG SER A 4 -6.934 3.379 4.072 1.00 0.00 H new ATOM 41 N ARG A 5 -4.741 0.095 2.120 1.00 0.00 N ATOM 42 CA ARG A 5 -5.213 -1.225 1.785 1.00 0.00 C ATOM 43 C ARG A 5 -4.350 -1.813 0.643 1.00 0.00 C ATOM 44 O ARG A 5 -3.520 -1.091 0.060 1.00 0.00 O ATOM 45 CB ARG A 5 -6.687 -1.108 1.344 1.00 0.00 C ATOM 46 CG ARG A 5 -6.891 -0.239 0.117 1.00 0.00 C ATOM 47 CD ARG A 5 -8.345 -0.176 -0.267 1.00 0.00 C ATOM 48 NE ARG A 5 -8.569 0.619 -1.473 1.00 0.00 N ATOM 49 CZ ARG A 5 -9.637 0.496 -2.270 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.576 -0.408 -1.993 1.00 0.00 N ATOM 51 NH2 ARG A 5 -9.755 1.264 -3.344 1.00 0.00 N ATOM 0 H ARG A 5 -4.700 0.725 1.319 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.137 -1.890 2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.076 -2.106 1.140 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.272 -0.700 2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.520 0.767 0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.309 -0.636 -0.715 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.720 -1.187 -0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.917 0.250 0.557 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.865 1.313 -1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.481 -1.007 -1.173 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.390 -0.501 -2.601 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.032 1.949 -3.563 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.569 1.170 -3.951 1.00 0.00 H new ATOM 65 N PRO A 6 -4.485 -3.135 0.344 1.00 0.00 N ATOM 66 CA PRO A 6 -3.802 -3.788 -0.787 1.00 0.00 C ATOM 67 C PRO A 6 -4.071 -3.083 -2.144 1.00 0.00 C ATOM 68 O PRO A 6 -5.037 -2.312 -2.286 1.00 0.00 O ATOM 69 CB PRO A 6 -4.397 -5.216 -0.798 1.00 0.00 C ATOM 70 CG PRO A 6 -5.593 -5.145 0.087 1.00 0.00 C ATOM 71 CD PRO A 6 -5.261 -4.121 1.118 1.00 0.00 C ATOM 0 HA PRO A 6 -2.719 -3.761 -0.666 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.671 -5.521 -1.808 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.677 -5.946 -0.429 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.482 -4.862 -0.476 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.800 -6.112 0.546 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.156 -3.680 1.556 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.680 -4.543 1.938 1.00 0.00 H new ATOM 79 N PRO A 7 -3.227 -3.334 -3.164 1.00 0.00 N ATOM 80 CA PRO A 7 -2.081 -4.241 -3.089 1.00 0.00 C ATOM 81 C PRO A 7 -0.774 -3.514 -2.815 1.00 0.00 C ATOM 82 O PRO A 7 0.314 -4.011 -3.079 1.00 0.00 O ATOM 83 CB PRO A 7 -2.086 -4.845 -4.466 1.00 0.00 C ATOM 84 CG PRO A 7 -2.517 -3.727 -5.363 1.00 0.00 C ATOM 85 CD PRO A 7 -3.355 -2.783 -4.521 1.00 0.00 C ATOM 0 HA PRO A 7 -2.157 -4.962 -2.275 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.099 -5.216 -4.740 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.772 -5.690 -4.527 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.652 -3.210 -5.778 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.094 -4.109 -6.205 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.985 -1.759 -4.576 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.394 -2.764 -4.851 1.00 0.00 H new ATOM 93 N CYS A 8 -0.905 -2.396 -2.192 1.00 0.00 N ATOM 94 CA CYS A 8 0.241 -1.548 -1.850 1.00 0.00 C ATOM 95 C CYS A 8 0.783 -1.970 -0.483 1.00 0.00 C ATOM 96 O CYS A 8 1.636 -1.323 0.078 1.00 0.00 O ATOM 97 CB CYS A 8 -0.198 -0.086 -1.749 1.00 0.00 C ATOM 98 SG CYS A 8 -1.194 0.550 -3.151 1.00 0.00 S ATOM 0 H CYS A 8 -1.804 -2.020 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 8 1.002 -1.656 -2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.776 0.037 -0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.693 0.535 -1.650 1.00 0.00 H new ATOM 103 N ILE A 9 0.274 -3.091 0.012 1.00 0.00 N ATOM 104 CA ILE A 9 0.609 -3.615 1.332 1.00 0.00 C ATOM 105 C ILE A 9 2.016 -4.184 1.433 1.00 0.00 C ATOM 106 O ILE A 9 2.540 -4.378 2.524 1.00 0.00 O ATOM 107 CB ILE A 9 -0.453 -4.621 1.855 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.903 -5.663 0.785 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.650 -3.879 2.418 1.00 0.00 C ATOM 110 CD1 ILE A 9 0.141 -6.679 0.370 1.00 0.00 C ATOM 0 H ILE A 9 -0.392 -3.671 -0.498 1.00 0.00 H new ATOM 0 HA ILE A 9 0.593 -2.746 1.990 1.00 0.00 H new ATOM 0 HB ILE A 9 0.027 -5.192 2.649 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.770 -6.199 1.170 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.231 -5.124 -0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.386 -4.597 2.781 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.328 -3.242 3.242 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.097 -3.264 1.637 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.282 -7.351 -0.376 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.003 -6.163 -0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.455 -7.255 1.241 1.00 0.00 H new ATOM 122 N ALA A 10 2.598 -4.467 0.298 1.00 0.00 N ATOM 123 CA ALA A 10 3.952 -4.995 0.211 1.00 0.00 C ATOM 124 C ALA A 10 4.976 -3.904 0.567 1.00 0.00 C ATOM 125 O ALA A 10 4.610 -2.846 1.104 1.00 0.00 O ATOM 126 CB ALA A 10 4.191 -5.501 -1.199 1.00 0.00 C ATOM 0 H ALA A 10 2.148 -4.339 -0.608 1.00 0.00 H new ATOM 0 HA ALA A 10 4.070 -5.815 0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.203 -5.899 -1.276 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.473 -6.288 -1.430 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.069 -4.680 -1.906 1.00 0.00 H new ATOM 132 N ASN A 11 6.249 -4.155 0.307 1.00 0.00 N ATOM 133 CA ASN A 11 7.274 -3.139 0.521 1.00 0.00 C ATOM 134 C ASN A 11 7.166 -2.082 -0.541 1.00 0.00 C ATOM 135 O ASN A 11 7.799 -2.156 -1.602 1.00 0.00 O ATOM 136 CB ASN A 11 8.686 -3.726 0.598 1.00 0.00 C ATOM 137 CG ASN A 11 8.955 -4.425 1.912 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.669 -5.606 2.071 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.512 -3.715 2.852 1.00 0.00 N ATOM 0 H ASN A 11 6.598 -5.045 -0.050 1.00 0.00 H new ATOM 0 HA ASN A 11 7.095 -2.683 1.495 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.827 -4.432 -0.220 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.415 -2.928 0.459 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.723 -4.140 3.755 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.737 -2.734 2.685 1.00 0.00 H new ATOM 146 N ASN A 12 6.269 -1.178 -0.287 1.00 0.00 N ATOM 147 CA ASN A 12 5.929 -0.115 -1.163 1.00 0.00 C ATOM 148 C ASN A 12 5.802 1.147 -0.319 1.00 0.00 C ATOM 149 O ASN A 12 5.056 1.152 0.660 1.00 0.00 O ATOM 150 CB ASN A 12 4.570 -0.454 -1.813 1.00 0.00 C ATOM 151 CG ASN A 12 4.127 0.510 -2.895 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.473 1.680 -2.894 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.345 0.021 -3.823 1.00 0.00 N ATOM 0 H ASN A 12 5.733 -1.168 0.580 1.00 0.00 H new ATOM 0 HA ASN A 12 6.679 0.030 -1.941 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.626 -1.456 -2.239 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.807 -0.481 -1.035 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.007 0.623 -4.574 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.074 -0.962 -3.796 1.00 0.00 H new ATOM 160 N PRO A 13 6.529 2.225 -0.658 1.00 0.00 N ATOM 161 CA PRO A 13 6.462 3.498 0.084 1.00 0.00 C ATOM 162 C PRO A 13 5.080 4.192 -0.009 1.00 0.00 C ATOM 163 O PRO A 13 4.824 5.201 0.670 1.00 0.00 O ATOM 164 CB PRO A 13 7.544 4.363 -0.573 1.00 0.00 C ATOM 165 CG PRO A 13 7.767 3.758 -1.911 1.00 0.00 C ATOM 166 CD PRO A 13 7.512 2.287 -1.757 1.00 0.00 C ATOM 0 HA PRO A 13 6.614 3.338 1.151 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.221 5.400 -0.659 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.461 4.363 0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.096 4.193 -2.651 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.784 3.942 -2.256 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.118 1.849 -2.674 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.425 1.744 -1.511 1.00 0.00 H new ATOM 174 N ASP A 14 4.203 3.667 -0.866 1.00 0.00 N ATOM 175 CA ASP A 14 2.826 4.171 -1.008 1.00 0.00 C ATOM 176 C ASP A 14 1.950 3.665 0.103 1.00 0.00 C ATOM 177 O ASP A 14 0.820 4.108 0.264 1.00 0.00 O ATOM 178 CB ASP A 14 2.192 3.795 -2.356 1.00 0.00 C ATOM 179 CG ASP A 14 2.691 4.606 -3.522 1.00 0.00 C ATOM 180 OD1 ASP A 14 2.028 5.583 -3.899 1.00 0.00 O ATOM 181 OD2 ASP A 14 3.747 4.274 -4.112 1.00 0.00 O ATOM 0 H ASP A 14 4.421 2.883 -1.481 1.00 0.00 H new ATOM 0 HA ASP A 14 2.898 5.258 -0.959 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.384 2.740 -2.553 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.111 3.914 -2.282 1.00 0.00 H new ATOM 186 N LEU A 15 2.448 2.724 0.853 1.00 0.00 N ATOM 187 CA LEU A 15 1.719 2.203 1.973 1.00 0.00 C ATOM 188 C LEU A 15 1.850 3.183 3.120 1.00 0.00 C ATOM 189 O LEU A 15 2.915 3.313 3.720 1.00 0.00 O ATOM 190 CB LEU A 15 2.249 0.821 2.375 1.00 0.00 C ATOM 191 CG LEU A 15 1.535 0.115 3.537 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.067 -0.132 3.216 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.232 -1.188 3.861 1.00 0.00 C ATOM 0 H LEU A 15 3.364 2.299 0.707 1.00 0.00 H new ATOM 0 HA LEU A 15 0.669 2.081 1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.200 0.171 1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.302 0.924 2.636 1.00 0.00 H new ATOM 0 HG LEU A 15 1.579 0.768 4.409 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.410 -0.633 4.058 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.430 0.820 3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.011 -0.760 2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.718 -1.680 4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.216 -1.837 2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.265 -0.987 4.145 1.00 0.00 H new ATOM 205 N CYS A 16 0.812 3.911 3.371 1.00 0.00 N ATOM 206 CA CYS A 16 0.816 4.885 4.425 1.00 0.00 C ATOM 207 C CYS A 16 -0.087 4.395 5.541 1.00 0.00 C ATOM 208 O CYS A 16 0.407 3.701 6.458 1.00 0.00 O ATOM 209 CB CYS A 16 0.355 6.260 3.903 1.00 0.00 C ATOM 210 SG CYS A 16 1.347 6.925 2.504 1.00 0.00 S ATOM 211 OXT CYS A 16 -1.308 4.656 5.493 1.00 0.00 O ATOM 0 H CYS A 16 -0.065 3.851 2.854 1.00 0.00 H new ATOM 0 HA CYS A 16 1.830 5.009 4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.686 6.183 3.588 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.387 6.975 4.725 1.00 0.00 H new TER 216 CYS A 16