USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 11 SER OG : rot 180:sc= -0.0166 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.677 K(o=0.68,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -142:sc= -2.88! (180deg=-6.13!) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -10.755 2.510 5.048 1.00 0.00 N ATOM 112 CA ASP A 9 -10.242 2.252 6.428 1.00 0.00 C ATOM 113 C ASP A 9 -9.457 0.882 6.393 1.00 0.00 C ATOM 114 O ASP A 9 -8.286 0.794 6.730 1.00 0.00 O ATOM 115 CB ASP A 9 -11.551 2.305 7.287 1.00 0.00 C ATOM 116 CG ASP A 9 -12.343 1.029 7.161 1.00 0.00 C ATOM 117 OD1 ASP A 9 -12.035 0.162 7.949 1.00 0.00 O ATOM 118 OD2 ASP A 9 -13.182 0.995 6.287 1.00 0.00 O ATOM 0 HA ASP A 9 -9.520 2.952 6.849 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.295 2.474 8.333 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.164 3.148 6.968 1.00 0.00 H new ATOM 123 N VAL A 10 -10.129 -0.153 5.969 1.00 0.00 N ATOM 124 CA VAL A 10 -9.514 -1.526 5.866 1.00 0.00 C ATOM 125 C VAL A 10 -8.197 -1.404 5.084 1.00 0.00 C ATOM 126 O VAL A 10 -7.175 -1.941 5.457 1.00 0.00 O ATOM 127 CB VAL A 10 -10.523 -2.464 5.140 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.944 -3.886 5.029 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.807 -2.570 5.972 1.00 0.00 C ATOM 0 H VAL A 10 -11.106 -0.112 5.680 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.299 -1.946 6.849 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.720 -2.051 4.151 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.659 -4.531 4.520 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.014 -3.857 4.462 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.748 -4.278 6.027 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.515 -3.226 5.466 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.571 -2.979 6.954 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.248 -1.580 6.088 1.00 0.00 H new ATOM 139 N SER A 11 -8.270 -0.685 3.997 1.00 0.00 N ATOM 140 CA SER A 11 -7.043 -0.472 3.131 1.00 0.00 C ATOM 141 C SER A 11 -5.950 0.141 4.037 1.00 0.00 C ATOM 142 O SER A 11 -4.870 -0.392 4.183 1.00 0.00 O ATOM 143 CB SER A 11 -7.385 0.491 1.981 1.00 0.00 C ATOM 144 OG SER A 11 -6.531 0.030 0.940 1.00 0.00 O ATOM 0 H SER A 11 -9.119 -0.231 3.660 1.00 0.00 H new ATOM 0 HA SER A 11 -6.698 -1.410 2.696 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.437 0.433 1.701 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.182 1.529 2.245 1.00 0.00 H new ATOM 0 HG SER A 11 -6.665 0.579 0.139 1.00 0.00 H new ATOM 150 N SER A 12 -6.271 1.257 4.637 1.00 0.00 N ATOM 151 CA SER A 12 -5.331 1.994 5.571 1.00 0.00 C ATOM 152 C SER A 12 -4.589 1.012 6.492 1.00 0.00 C ATOM 153 O SER A 12 -3.378 1.042 6.618 1.00 0.00 O ATOM 154 CB SER A 12 -6.150 2.997 6.399 1.00 0.00 C ATOM 155 OG SER A 12 -5.219 3.532 7.339 1.00 0.00 O ATOM 0 H SER A 12 -7.176 1.713 4.521 1.00 0.00 H new ATOM 0 HA SER A 12 -4.579 2.524 4.986 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.572 3.780 5.769 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.985 2.508 6.902 1.00 0.00 H new ATOM 0 HG SER A 12 -5.671 4.189 7.909 1.00 0.00 H new ATOM 161 N TYR A 13 -5.339 0.154 7.144 1.00 0.00 N ATOM 162 CA TYR A 13 -4.702 -0.867 8.064 1.00 0.00 C ATOM 163 C TYR A 13 -3.447 -1.494 7.425 1.00 0.00 C ATOM 164 O TYR A 13 -2.482 -1.825 8.083 1.00 0.00 O ATOM 165 CB TYR A 13 -5.738 -1.965 8.399 1.00 0.00 C ATOM 166 CG TYR A 13 -6.483 -1.482 9.632 1.00 0.00 C ATOM 167 CD1 TYR A 13 -5.957 -1.745 10.876 1.00 0.00 C ATOM 168 CD2 TYR A 13 -7.654 -0.774 9.529 1.00 0.00 C ATOM 169 CE1 TYR A 13 -6.600 -1.298 12.011 1.00 0.00 C ATOM 170 CE2 TYR A 13 -8.293 -0.330 10.666 1.00 0.00 C ATOM 171 CZ TYR A 13 -7.769 -0.590 11.909 1.00 0.00 C ATOM 172 OH TYR A 13 -8.408 -0.151 13.042 1.00 0.00 O ATOM 0 H TYR A 13 -6.356 0.110 7.086 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.388 -0.364 8.979 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.424 -2.121 7.566 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.246 -2.919 8.590 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.037 -2.304 10.964 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.075 -0.565 8.557 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.181 -1.507 12.984 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.214 0.227 10.579 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.221 0.335 12.791 1.00 0.00 H new ATOM 182 N LEU A 14 -3.531 -1.642 6.138 1.00 0.00 N ATOM 183 CA LEU A 14 -2.413 -2.219 5.333 1.00 0.00 C ATOM 184 C LEU A 14 -1.527 -1.032 4.861 1.00 0.00 C ATOM 185 O LEU A 14 -0.357 -1.014 5.175 1.00 0.00 O ATOM 186 CB LEU A 14 -3.016 -2.995 4.124 1.00 0.00 C ATOM 187 CG LEU A 14 -3.591 -4.372 4.529 1.00 0.00 C ATOM 188 CD1 LEU A 14 -4.793 -4.219 5.454 1.00 0.00 C ATOM 189 CD2 LEU A 14 -4.087 -5.054 3.255 1.00 0.00 C ATOM 0 H LEU A 14 -4.350 -1.381 5.590 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.808 -2.917 5.912 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.805 -2.396 3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.245 -3.136 3.366 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.815 -4.942 5.041 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.175 -5.205 5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.491 -3.690 6.358 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.574 -3.653 4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.501 -6.031 3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.859 -4.440 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.256 -5.177 2.561 1.00 0.00 H new ATOM 201 N GLU A 15 -2.071 -0.084 4.151 1.00 0.00 N ATOM 202 CA GLU A 15 -1.294 1.119 3.642 1.00 0.00 C ATOM 203 C GLU A 15 -0.588 1.849 4.824 1.00 0.00 C ATOM 204 O GLU A 15 0.628 1.911 4.952 1.00 0.00 O ATOM 205 CB GLU A 15 -2.289 2.091 2.946 1.00 0.00 C ATOM 206 CG GLU A 15 -3.245 1.353 1.948 1.00 0.00 C ATOM 207 CD GLU A 15 -4.475 2.195 1.627 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.080 2.686 2.560 1.00 0.00 O ATOM 209 OE2 GLU A 15 -4.763 2.291 0.454 1.00 0.00 O ATOM 0 H GLU A 15 -3.056 -0.079 3.885 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.532 0.789 2.936 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.883 2.602 3.703 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.729 2.857 2.409 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.707 1.127 1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.556 0.401 2.378 1.00 0.00 H new ATOM 216 N GLY A 16 -1.452 2.382 5.654 1.00 0.00 N ATOM 217 CA GLY A 16 -1.117 3.158 6.913 1.00 0.00 C ATOM 218 C GLY A 16 0.045 2.515 7.642 1.00 0.00 C ATOM 219 O GLY A 16 0.918 3.156 8.200 1.00 0.00 O ATOM 0 H GLY A 16 -2.458 2.307 5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.868 4.188 6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.988 3.194 7.567 1.00 0.00 H new ATOM 223 N GLN A 17 0.006 1.219 7.608 1.00 0.00 N ATOM 224 CA GLN A 17 1.051 0.364 8.251 1.00 0.00 C ATOM 225 C GLN A 17 2.250 0.248 7.249 1.00 0.00 C ATOM 226 O GLN A 17 3.274 0.885 7.472 1.00 0.00 O ATOM 227 CB GLN A 17 0.298 -0.971 8.573 1.00 0.00 C ATOM 228 CG GLN A 17 1.278 -2.034 9.188 1.00 0.00 C ATOM 229 CD GLN A 17 0.578 -3.321 9.624 1.00 0.00 C ATOM 230 OE1 GLN A 17 1.169 -4.199 10.197 1.00 0.00 O ATOM 231 NE2 GLN A 17 -0.666 -3.535 9.407 1.00 0.00 N ATOM 0 H GLN A 17 -0.733 0.691 7.145 1.00 0.00 H new ATOM 0 HA GLN A 17 1.493 0.742 9.173 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.516 -0.775 9.271 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.151 -1.368 7.663 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.046 -2.277 8.454 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.786 -1.596 10.047 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.228 -2.833 8.926 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.095 -4.408 9.715 1.00 0.00 H new ATOM 240 N ALA A 18 2.077 -0.518 6.202 1.00 0.00 N ATOM 241 CA ALA A 18 3.095 -0.768 5.114 1.00 0.00 C ATOM 242 C ALA A 18 4.144 0.357 4.956 1.00 0.00 C ATOM 243 O ALA A 18 5.332 0.122 4.885 1.00 0.00 O ATOM 244 CB ALA A 18 2.285 -0.986 3.819 1.00 0.00 C ATOM 0 H ALA A 18 1.204 -1.021 6.042 1.00 0.00 H new ATOM 0 HA ALA A 18 3.698 -1.639 5.370 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.968 -1.173 2.990 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.623 -1.843 3.944 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.692 -0.097 3.607 1.00 0.00 H new ATOM 250 N ALA A 19 3.672 1.574 4.881 1.00 0.00 N ATOM 251 CA ALA A 19 4.587 2.764 4.739 1.00 0.00 C ATOM 252 C ALA A 19 5.984 2.580 5.438 1.00 0.00 C ATOM 253 O ALA A 19 7.014 2.955 4.922 1.00 0.00 O ATOM 254 CB ALA A 19 3.788 3.959 5.309 1.00 0.00 C ATOM 0 H ALA A 19 2.679 1.805 4.912 1.00 0.00 H new ATOM 0 HA ALA A 19 4.858 2.918 3.694 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.390 4.865 5.240 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.870 4.089 4.736 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.540 3.766 6.353 1.00 0.00 H new ATOM 260 N LYS A 20 5.971 1.979 6.603 1.00 0.00 N ATOM 261 CA LYS A 20 7.257 1.749 7.369 1.00 0.00 C ATOM 262 C LYS A 20 8.008 0.574 6.689 1.00 0.00 C ATOM 263 O LYS A 20 9.181 0.632 6.368 1.00 0.00 O ATOM 264 CB LYS A 20 6.931 1.385 8.868 1.00 0.00 C ATOM 265 CG LYS A 20 5.641 2.035 9.426 1.00 0.00 C ATOM 266 CD LYS A 20 5.603 3.570 9.131 1.00 0.00 C ATOM 267 CE LYS A 20 4.255 4.171 9.520 1.00 0.00 C ATOM 268 NZ LYS A 20 3.206 3.422 8.761 1.00 0.00 N ATOM 0 H LYS A 20 5.129 1.634 7.065 1.00 0.00 H new ATOM 0 HA LYS A 20 7.872 2.649 7.362 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.842 0.302 8.954 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.772 1.686 9.492 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.769 1.556 8.982 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.583 1.868 10.502 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.400 4.069 9.682 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.790 3.745 8.072 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.090 4.084 10.594 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.222 5.233 9.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.461 4.081 8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.635 2.975 7.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.792 2.689 9.372 1.00 0.00 H new ATOM 282 N GLU A 21 7.276 -0.483 6.489 1.00 0.00 N ATOM 283 CA GLU A 21 7.834 -1.708 5.835 1.00 0.00 C ATOM 284 C GLU A 21 8.550 -1.311 4.522 1.00 0.00 C ATOM 285 O GLU A 21 9.624 -1.776 4.210 1.00 0.00 O ATOM 286 CB GLU A 21 6.653 -2.673 5.575 1.00 0.00 C ATOM 287 CG GLU A 21 7.158 -3.857 4.676 1.00 0.00 C ATOM 288 CD GLU A 21 6.118 -4.912 4.331 1.00 0.00 C ATOM 289 OE1 GLU A 21 5.015 -4.830 4.834 1.00 0.00 O ATOM 290 OE2 GLU A 21 6.547 -5.743 3.552 1.00 0.00 O ATOM 0 H GLU A 21 6.294 -0.556 6.755 1.00 0.00 H new ATOM 0 HA GLU A 21 8.571 -2.202 6.469 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.263 -3.055 6.518 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.836 -2.146 5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.550 -3.442 3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.990 -4.345 5.184 1.00 0.00 H new