USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.032 K(o=-0.032,f=-0.71) USER MOD Single : A 15 GLN : amide:sc= -3.2! C(o=-3.2!,f=-5.4!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.585 0.313 1.158 1.00 0.00 N ATOM 94 CA GLU A 7 -13.882 -0.394 2.256 1.00 0.00 C ATOM 95 C GLU A 7 -12.586 -1.015 1.730 1.00 0.00 C ATOM 96 O GLU A 7 -11.577 -1.003 2.404 1.00 0.00 O ATOM 97 CB GLU A 7 -14.821 -1.476 2.837 1.00 0.00 C ATOM 98 CG GLU A 7 -14.716 -1.503 4.361 1.00 0.00 C ATOM 99 CD GLU A 7 -15.394 -2.764 4.901 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.391 -3.169 4.326 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.906 -3.301 5.882 1.00 0.00 O ATOM 0 HA GLU A 7 -13.620 0.309 3.047 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.850 -1.273 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.558 -2.452 2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.669 -1.483 4.664 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.187 -0.616 4.784 1.00 0.00 H new ATOM 108 N GLN A 8 -12.587 -1.542 0.537 1.00 0.00 N ATOM 109 CA GLN A 8 -11.328 -2.136 0.006 1.00 0.00 C ATOM 110 C GLN A 8 -10.210 -1.107 0.180 1.00 0.00 C ATOM 111 O GLN A 8 -9.130 -1.414 0.629 1.00 0.00 O ATOM 112 CB GLN A 8 -11.504 -2.487 -1.475 1.00 0.00 C ATOM 113 CG GLN A 8 -12.904 -3.069 -1.700 1.00 0.00 C ATOM 114 CD GLN A 8 -12.937 -3.826 -3.029 1.00 0.00 C ATOM 115 OE1 GLN A 8 -13.316 -3.278 -4.047 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.553 -5.072 -3.062 1.00 0.00 N ATOM 0 H GLN A 8 -13.393 -1.587 -0.086 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.080 -3.050 0.545 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.365 -1.597 -2.089 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.746 -3.207 -1.782 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.166 -3.739 -0.881 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.645 -2.269 -1.707 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.235 -5.531 -2.208 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.570 -5.588 -3.942 1.00 0.00 H new ATOM 125 N VAL A 9 -10.487 0.120 -0.149 1.00 0.00 N ATOM 126 CA VAL A 9 -9.482 1.202 0.019 1.00 0.00 C ATOM 127 C VAL A 9 -8.846 1.087 1.397 1.00 0.00 C ATOM 128 O VAL A 9 -7.704 0.714 1.554 1.00 0.00 O ATOM 129 CB VAL A 9 -10.198 2.551 -0.042 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.191 3.685 0.146 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.929 2.683 -1.377 1.00 0.00 C ATOM 0 H VAL A 9 -11.381 0.424 -0.533 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.727 1.120 -0.763 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.932 2.612 0.762 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.709 4.643 0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.703 3.581 1.115 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.441 3.641 -0.644 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.439 3.645 -1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.210 2.617 -2.194 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.660 1.880 -1.472 1.00 0.00 H new ATOM 141 N ASP A 10 -9.604 1.403 2.401 1.00 0.00 N ATOM 142 CA ASP A 10 -9.093 1.330 3.789 1.00 0.00 C ATOM 143 C ASP A 10 -8.334 0.025 3.985 1.00 0.00 C ATOM 144 O ASP A 10 -7.341 -0.020 4.673 1.00 0.00 O ATOM 145 CB ASP A 10 -10.288 1.403 4.730 1.00 0.00 C ATOM 146 CG ASP A 10 -9.831 1.151 6.169 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.977 1.887 6.636 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.343 0.227 6.780 1.00 0.00 O ATOM 0 H ASP A 10 -10.572 1.714 2.317 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.409 2.153 3.995 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.762 2.382 4.655 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.035 0.664 4.441 1.00 0.00 H new ATOM 153 N LYS A 11 -8.774 -1.026 3.357 1.00 0.00 N ATOM 154 CA LYS A 11 -8.050 -2.318 3.484 1.00 0.00 C ATOM 155 C LYS A 11 -6.805 -2.255 2.604 1.00 0.00 C ATOM 156 O LYS A 11 -5.737 -2.693 2.980 1.00 0.00 O ATOM 157 CB LYS A 11 -8.943 -3.470 3.022 1.00 0.00 C ATOM 158 CG LYS A 11 -10.181 -3.556 3.913 1.00 0.00 C ATOM 159 CD LYS A 11 -11.076 -4.705 3.437 1.00 0.00 C ATOM 160 CE LYS A 11 -12.465 -4.560 4.058 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.212 -5.842 3.913 1.00 0.00 N ATOM 0 H LYS A 11 -9.602 -1.047 2.762 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.775 -2.488 4.525 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.241 -3.318 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.390 -4.409 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.885 -3.717 4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.731 -2.615 3.881 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.149 -4.696 2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.638 -5.662 3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.378 -4.295 5.112 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.010 -3.752 3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.157 -5.743 4.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.307 -6.076 2.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.694 -6.602 4.398 1.00 0.00 H new ATOM 175 N LEU A 12 -6.936 -1.688 1.440 1.00 0.00 N ATOM 176 CA LEU A 12 -5.771 -1.562 0.539 1.00 0.00 C ATOM 177 C LEU A 12 -4.694 -0.797 1.290 1.00 0.00 C ATOM 178 O LEU A 12 -3.575 -1.239 1.434 1.00 0.00 O ATOM 179 CB LEU A 12 -6.189 -0.792 -0.697 1.00 0.00 C ATOM 180 CG LEU A 12 -7.132 -1.595 -1.649 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.541 -1.572 -3.047 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.322 -3.073 -1.263 1.00 0.00 C ATOM 0 H LEU A 12 -7.808 -1.305 1.076 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.396 -2.539 0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.693 0.125 -0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.297 -0.496 -1.249 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.107 -1.112 -1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.188 -2.129 -3.725 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.458 -0.541 -3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.552 -2.030 -3.031 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.991 -3.553 -1.978 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.357 -3.579 -1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.753 -3.136 -0.264 1.00 0.00 H new ATOM 194 N ILE A 13 -5.039 0.342 1.802 1.00 0.00 N ATOM 195 CA ILE A 13 -4.080 1.141 2.588 1.00 0.00 C ATOM 196 C ILE A 13 -3.289 0.219 3.534 1.00 0.00 C ATOM 197 O ILE A 13 -2.087 0.332 3.668 1.00 0.00 O ATOM 198 CB ILE A 13 -4.916 2.147 3.397 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.096 3.439 2.598 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.243 2.459 4.737 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.894 3.179 1.323 1.00 0.00 C ATOM 0 H ILE A 13 -5.965 0.759 1.706 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.363 1.654 1.947 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.892 1.702 3.593 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.609 4.182 3.209 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.121 3.854 2.344 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.852 3.173 5.292 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.141 1.541 5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.256 2.886 4.558 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.010 4.111 0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.365 2.454 0.704 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.877 2.786 1.583 1.00 0.00 H new ATOM 213 N GLN A 14 -3.967 -0.671 4.210 1.00 0.00 N ATOM 214 CA GLN A 14 -3.271 -1.568 5.161 1.00 0.00 C ATOM 215 C GLN A 14 -2.235 -2.418 4.436 1.00 0.00 C ATOM 216 O GLN A 14 -1.106 -2.525 4.874 1.00 0.00 O ATOM 217 CB GLN A 14 -4.283 -2.476 5.853 1.00 0.00 C ATOM 218 CG GLN A 14 -5.240 -1.638 6.703 1.00 0.00 C ATOM 219 CD GLN A 14 -5.982 -2.540 7.691 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.389 -3.397 8.315 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.266 -2.379 7.861 1.00 0.00 N ATOM 0 H GLN A 14 -4.975 -0.811 4.140 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.763 -0.955 5.905 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.844 -3.042 5.110 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.765 -3.200 6.481 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.685 -0.871 7.243 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.954 -1.122 6.061 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.764 -1.659 7.337 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.772 -2.973 8.518 1.00 0.00 H new ATOM 230 N GLN A 15 -2.583 -3.027 3.333 1.00 0.00 N ATOM 231 CA GLN A 15 -1.560 -3.857 2.631 1.00 0.00 C ATOM 232 C GLN A 15 -0.645 -2.937 1.826 1.00 0.00 C ATOM 233 O GLN A 15 0.370 -3.353 1.325 1.00 0.00 O ATOM 234 CB GLN A 15 -2.216 -4.916 1.723 1.00 0.00 C ATOM 235 CG GLN A 15 -2.873 -4.269 0.503 1.00 0.00 C ATOM 236 CD GLN A 15 -1.824 -3.944 -0.563 1.00 0.00 C ATOM 237 OE1 GLN A 15 -0.824 -4.626 -0.680 1.00 0.00 O ATOM 238 NE2 GLN A 15 -2.013 -2.919 -1.349 1.00 0.00 N ATOM 0 H GLN A 15 -3.504 -2.989 2.897 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.973 -4.398 3.373 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.464 -5.634 1.396 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.963 -5.472 2.289 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.625 -4.941 0.089 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.390 -3.357 0.802 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.852 -2.348 -1.250 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.321 -2.689 -2.063 1.00 0.00 H new ATOM 247 N ALA A 16 -0.987 -1.678 1.725 1.00 0.00 N ATOM 248 CA ALA A 16 -0.122 -0.717 0.975 1.00 0.00 C ATOM 249 C ALA A 16 0.976 -0.214 1.910 1.00 0.00 C ATOM 250 O ALA A 16 2.117 -0.072 1.522 1.00 0.00 O ATOM 251 CB ALA A 16 -0.973 0.466 0.511 1.00 0.00 C ATOM 0 H ALA A 16 -1.831 -1.273 2.131 1.00 0.00 H new ATOM 0 HA ALA A 16 0.323 -1.208 0.109 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.348 1.171 -0.037 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.771 0.107 -0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.407 0.964 1.378 1.00 0.00 H new ATOM 257 N THR A 17 0.650 0.047 3.150 1.00 0.00 N ATOM 258 CA THR A 17 1.685 0.518 4.098 1.00 0.00 C ATOM 259 C THR A 17 2.862 -0.460 4.036 1.00 0.00 C ATOM 260 O THR A 17 4.011 -0.069 4.092 1.00 0.00 O ATOM 261 CB THR A 17 1.059 0.576 5.502 1.00 0.00 C ATOM 262 OG1 THR A 17 0.498 1.865 5.710 1.00 0.00 O ATOM 263 CG2 THR A 17 2.106 0.303 6.578 1.00 0.00 C ATOM 0 H THR A 17 -0.288 -0.048 3.540 1.00 0.00 H new ATOM 0 HA THR A 17 2.051 1.514 3.847 1.00 0.00 H new ATOM 0 HB THR A 17 0.285 -0.189 5.570 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.096 1.907 6.603 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.638 0.350 7.561 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.534 -0.688 6.426 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.895 1.052 6.516 1.00 0.00 H new