USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 Set 1.1: A 9 CYS SG : rot 159:sc= -20.5! USER MOD Set 1.2: A 17 HIS : no HD1:sc= -7.75! C(o=-28!,f=-43!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.031 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0.025) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -0.596 -6.884 -0.587 1.00 0.00 N ATOM 110 CA ILE A 7 -1.162 -5.540 -0.874 1.00 0.00 C ATOM 111 C ILE A 7 -0.323 -4.474 -0.170 1.00 0.00 C ATOM 112 O ILE A 7 -0.708 -3.923 0.841 1.00 0.00 O ATOM 113 CB ILE A 7 -2.587 -5.567 -0.327 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.322 -4.308 -0.787 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.560 -5.609 1.200 1.00 0.00 C ATOM 116 CD1 ILE A 7 -4.745 -4.326 -0.235 1.00 0.00 C ATOM 0 HA ILE A 7 -1.158 -5.304 -1.938 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.100 -6.454 -0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.796 -3.419 -0.440 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.342 -4.262 -1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.581 -5.628 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.032 -6.504 1.530 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.047 -4.725 1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.273 -3.430 -0.561 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.267 -5.209 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.712 -4.352 0.854 1.00 0.00 H new ATOM 128 N ARG A 8 0.828 -4.179 -0.698 1.00 0.00 N ATOM 129 CA ARG A 8 1.688 -3.153 -0.053 1.00 0.00 C ATOM 130 C ARG A 8 1.164 -1.761 -0.389 1.00 0.00 C ATOM 131 O ARG A 8 1.864 -0.939 -0.948 1.00 0.00 O ATOM 132 CB ARG A 8 3.082 -3.365 -0.643 1.00 0.00 C ATOM 133 CG ARG A 8 3.072 -2.991 -2.127 1.00 0.00 C ATOM 134 CD ARG A 8 4.213 -3.713 -2.849 1.00 0.00 C ATOM 135 NE ARG A 8 3.841 -3.669 -4.291 1.00 0.00 N ATOM 136 CZ ARG A 8 4.761 -3.483 -5.198 1.00 0.00 C ATOM 137 NH1 ARG A 8 5.169 -2.274 -5.474 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.271 -4.503 -5.832 1.00 0.00 N ATOM 0 H ARG A 8 1.210 -4.601 -1.544 1.00 0.00 H new ATOM 0 HA ARG A 8 1.699 -3.240 1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.811 -2.756 -0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.385 -4.405 -0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.116 -3.263 -2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.182 -1.913 -2.241 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.168 -3.219 -2.672 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.316 -4.740 -2.498 1.00 0.00 H new ATOM 0 HE ARG A 8 2.867 -3.784 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.769 -1.476 -4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.888 -2.128 -6.183 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.951 -5.448 -5.619 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.990 -4.356 -6.540 1.00 0.00 H new ATOM 152 N CYS A 9 -0.071 -1.495 -0.053 1.00 0.00 N ATOM 153 CA CYS A 9 -0.655 -0.159 -0.356 1.00 0.00 C ATOM 154 C CYS A 9 -0.231 0.281 -1.742 1.00 0.00 C ATOM 155 O CYS A 9 0.676 1.072 -1.903 1.00 0.00 O ATOM 156 CB CYS A 9 -0.090 0.785 0.702 1.00 0.00 C ATOM 157 SG CYS A 9 -0.833 2.421 0.492 1.00 0.00 S ATOM 0 H CYS A 9 -0.699 -2.146 0.418 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.745 -0.171 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.301 0.401 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.994 0.849 0.608 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.735 3.088 1.603 1.00 0.00 H new ATOM 162 N TRP A 10 -0.880 -0.228 -2.745 1.00 0.00 N ATOM 163 CA TRP A 10 -0.520 0.161 -4.127 1.00 0.00 C ATOM 164 C TRP A 10 -0.270 1.672 -4.183 1.00 0.00 C ATOM 165 O TRP A 10 0.490 2.159 -4.997 1.00 0.00 O ATOM 166 CB TRP A 10 -1.736 -0.250 -4.977 1.00 0.00 C ATOM 167 CG TRP A 10 -2.774 0.839 -5.002 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.576 2.081 -5.493 1.00 0.00 C ATOM 169 CD2 TRP A 10 -4.158 0.804 -4.543 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.737 2.813 -5.360 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.743 2.073 -4.784 1.00 0.00 C ATOM 172 CE3 TRP A 10 -4.956 -0.187 -3.946 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -6.065 2.346 -4.450 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -6.292 0.086 -3.604 1.00 0.00 C ATOM 175 CH2 TRP A 10 -6.842 1.353 -3.856 1.00 0.00 C ATOM 0 H TRP A 10 -1.645 -0.898 -2.666 1.00 0.00 H new ATOM 0 HA TRP A 10 0.391 -0.317 -4.488 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.414 -0.473 -5.994 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.173 -1.164 -4.574 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.654 2.444 -5.922 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.837 3.785 -5.653 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.540 -1.164 -3.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.486 3.320 -4.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.898 -0.682 -3.146 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.868 1.558 -3.589 1.00 0.00 H new ATOM 186 N ALA A 11 -0.927 2.417 -3.332 1.00 0.00 N ATOM 187 CA ALA A 11 -0.756 3.896 -3.342 1.00 0.00 C ATOM 188 C ALA A 11 0.521 4.307 -2.599 1.00 0.00 C ATOM 189 O ALA A 11 1.047 5.382 -2.808 1.00 0.00 O ATOM 190 CB ALA A 11 -2.004 4.428 -2.634 1.00 0.00 C ATOM 0 H ALA A 11 -1.576 2.062 -2.630 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.653 4.295 -4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.964 5.517 -2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.894 4.117 -3.182 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.045 4.030 -1.620 1.00 0.00 H new ATOM 196 N CYS A 12 1.031 3.462 -1.743 1.00 0.00 N ATOM 197 CA CYS A 12 2.282 3.815 -1.006 1.00 0.00 C ATOM 198 C CYS A 12 3.402 2.835 -1.370 1.00 0.00 C ATOM 199 O CYS A 12 4.338 3.183 -2.062 1.00 0.00 O ATOM 200 CB CYS A 12 1.923 3.704 0.477 1.00 0.00 C ATOM 201 SG CYS A 12 0.540 4.812 0.848 1.00 0.00 S ATOM 0 H CYS A 12 0.639 2.547 -1.522 1.00 0.00 H new ATOM 0 HA CYS A 12 2.641 4.813 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.655 2.676 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.785 3.963 1.091 1.00 0.00 H new ATOM 206 N GLY A 13 3.312 1.610 -0.922 1.00 0.00 N ATOM 207 CA GLY A 13 4.377 0.620 -1.265 1.00 0.00 C ATOM 208 C GLY A 13 4.767 -0.207 -0.033 1.00 0.00 C ATOM 209 O GLY A 13 5.663 -1.025 -0.092 1.00 0.00 O ATOM 0 H GLY A 13 2.555 1.254 -0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.024 -0.042 -2.056 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.253 1.140 -1.652 1.00 0.00 H new ATOM 213 N LYS A 14 4.113 -0.009 1.080 1.00 0.00 N ATOM 214 CA LYS A 14 4.470 -0.800 2.297 1.00 0.00 C ATOM 215 C LYS A 14 3.458 -1.929 2.515 1.00 0.00 C ATOM 216 O LYS A 14 2.276 -1.768 2.288 1.00 0.00 O ATOM 217 CB LYS A 14 4.424 0.201 3.451 1.00 0.00 C ATOM 218 CG LYS A 14 5.838 0.423 3.988 1.00 0.00 C ATOM 219 CD LYS A 14 5.841 0.262 5.509 1.00 0.00 C ATOM 220 CE LYS A 14 7.253 -0.080 5.987 1.00 0.00 C ATOM 221 NZ LYS A 14 7.135 -1.433 6.600 1.00 0.00 N ATOM 0 H LYS A 14 3.353 0.660 1.201 1.00 0.00 H new ATOM 0 HA LYS A 14 5.449 -1.271 2.209 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.000 1.146 3.111 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.776 -0.172 4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.526 -0.291 3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.188 1.419 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.499 1.182 5.983 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.146 -0.525 5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.961 -0.083 5.158 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.613 0.651 6.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.065 -1.737 6.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.460 -1.398 7.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.797 -2.109 5.886 1.00 0.00 H new ATOM 235 N GLU A 15 3.918 -3.074 2.947 1.00 0.00 N ATOM 236 CA GLU A 15 2.991 -4.224 3.172 1.00 0.00 C ATOM 237 C GLU A 15 2.251 -4.083 4.505 1.00 0.00 C ATOM 238 O GLU A 15 2.854 -3.929 5.548 1.00 0.00 O ATOM 239 CB GLU A 15 3.900 -5.457 3.190 1.00 0.00 C ATOM 240 CG GLU A 15 3.148 -6.642 3.801 1.00 0.00 C ATOM 241 CD GLU A 15 4.052 -7.876 3.793 1.00 0.00 C ATOM 242 OE1 GLU A 15 4.938 -7.933 2.956 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.843 -8.745 4.624 1.00 0.00 O ATOM 0 H GLU A 15 4.899 -3.263 3.154 1.00 0.00 H new ATOM 0 HA GLU A 15 2.222 -4.284 2.402 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.220 -5.700 2.177 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.801 -5.249 3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.844 -6.407 4.821 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.238 -6.840 3.235 1.00 0.00 H new ATOM 250 N GLY A 16 0.945 -4.149 4.481 1.00 0.00 N ATOM 251 CA GLY A 16 0.176 -4.032 5.752 1.00 0.00 C ATOM 252 C GLY A 16 -1.162 -3.329 5.506 1.00 0.00 C ATOM 253 O GLY A 16 -2.202 -3.797 5.927 1.00 0.00 O ATOM 0 H GLY A 16 0.382 -4.278 3.640 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.001 -5.023 6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.757 -3.474 6.486 1.00 0.00 H new ATOM 257 N HIS A 17 -1.151 -2.204 4.843 1.00 0.00 N ATOM 258 CA HIS A 17 -2.435 -1.482 4.594 1.00 0.00 C ATOM 259 C HIS A 17 -2.673 -1.290 3.095 1.00 0.00 C ATOM 260 O HIS A 17 -1.879 -1.697 2.271 1.00 0.00 O ATOM 261 CB HIS A 17 -2.270 -0.129 5.288 1.00 0.00 C ATOM 262 CG HIS A 17 -1.196 0.669 4.597 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.151 0.377 4.743 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.255 1.757 3.760 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.841 1.272 4.012 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.032 2.135 3.392 1.00 0.00 N ATOM 0 H HIS A 17 -0.316 -1.755 4.465 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.292 -2.038 4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.213 0.418 5.268 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.009 -0.277 6.336 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.163 2.245 3.437 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.918 1.290 3.936 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.300 2.906 2.780 1.00 0.00 H new ATOM 274 N SER A 18 -3.765 -0.670 2.741 1.00 0.00 N ATOM 275 CA SER A 18 -4.066 -0.441 1.298 1.00 0.00 C ATOM 276 C SER A 18 -4.219 1.056 1.025 1.00 0.00 C ATOM 277 O SER A 18 -4.457 1.837 1.923 1.00 0.00 O ATOM 278 CB SER A 18 -5.388 -1.169 1.047 1.00 0.00 C ATOM 279 OG SER A 18 -6.055 -0.568 -0.053 1.00 0.00 O ATOM 0 H SER A 18 -4.465 -0.311 3.391 1.00 0.00 H new ATOM 0 HA SER A 18 -3.271 -0.805 0.647 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.202 -2.223 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.016 -1.123 1.937 1.00 0.00 H new ATOM 0 HG SER A 18 -6.901 -1.034 -0.217 1.00 0.00 H new ATOM 285 N ALA A 19 -4.078 1.459 -0.206 1.00 0.00 N ATOM 286 CA ALA A 19 -4.209 2.909 -0.542 1.00 0.00 C ATOM 287 C ALA A 19 -5.418 3.522 0.172 1.00 0.00 C ATOM 288 O ALA A 19 -5.274 4.391 1.011 1.00 0.00 O ATOM 289 CB ALA A 19 -4.422 2.939 -2.049 1.00 0.00 C ATOM 0 H ALA A 19 -3.877 0.848 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.335 3.481 -0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.528 3.972 -2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.565 2.484 -2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.325 2.382 -2.300 1.00 0.00 H new ATOM 295 N ARG A 20 -6.606 3.083 -0.161 1.00 0.00 N ATOM 296 CA ARG A 20 -7.826 3.645 0.492 1.00 0.00 C ATOM 297 C ARG A 20 -7.563 3.884 1.978 1.00 0.00 C ATOM 298 O ARG A 20 -7.946 4.895 2.533 1.00 0.00 O ATOM 299 CB ARG A 20 -8.907 2.581 0.308 1.00 0.00 C ATOM 300 CG ARG A 20 -10.271 3.178 0.660 1.00 0.00 C ATOM 301 CD ARG A 20 -11.264 2.885 -0.467 1.00 0.00 C ATOM 302 NE ARG A 20 -12.276 3.975 -0.387 1.00 0.00 N ATOM 303 CZ ARG A 20 -13.543 3.701 -0.545 1.00 0.00 C ATOM 304 NH1 ARG A 20 -13.917 2.850 -1.462 1.00 0.00 N ATOM 305 NH2 ARG A 20 -14.437 4.281 0.210 1.00 0.00 N ATOM 0 H ARG A 20 -6.783 2.359 -0.857 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.120 4.601 0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.909 2.223 -0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.699 1.721 0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.634 2.756 1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.181 4.254 0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.768 2.878 -1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.728 1.907 -0.339 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.980 4.935 -0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.220 2.400 -2.055 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.907 2.636 -1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.146 4.949 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.426 4.066 0.086 1.00 0.00 H new ATOM 319 N GLN A 21 -6.904 2.964 2.624 1.00 0.00 N ATOM 320 CA GLN A 21 -6.609 3.145 4.070 1.00 0.00 C ATOM 321 C GLN A 21 -5.294 3.907 4.239 1.00 0.00 C ATOM 322 O GLN A 21 -5.058 4.540 5.248 1.00 0.00 O ATOM 323 CB GLN A 21 -6.492 1.733 4.638 1.00 0.00 C ATOM 324 CG GLN A 21 -7.461 1.580 5.811 1.00 0.00 C ATOM 325 CD GLN A 21 -6.669 1.407 7.108 1.00 0.00 C ATOM 326 OE1 GLN A 21 -5.804 2.203 7.417 1.00 0.00 O ATOM 327 NE2 GLN A 21 -6.929 0.391 7.885 1.00 0.00 N ATOM 0 H GLN A 21 -6.558 2.097 2.214 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.381 3.719 4.582 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.718 0.998 3.866 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.470 1.545 4.968 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.106 2.456 5.880 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.109 0.719 5.651 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.655 -0.277 7.625 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.406 0.265 8.752 1.00 0.00 H new ATOM 336 N CYS A 22 -4.433 3.854 3.256 1.00 0.00 N ATOM 337 CA CYS A 22 -3.139 4.580 3.368 1.00 0.00 C ATOM 338 C CYS A 22 -3.389 6.065 3.634 1.00 0.00 C ATOM 339 O CYS A 22 -3.797 6.800 2.756 1.00 0.00 O ATOM 340 CB CYS A 22 -2.465 4.390 2.011 1.00 0.00 C ATOM 341 SG CYS A 22 -0.675 4.243 2.239 1.00 0.00 S ATOM 0 H CYS A 22 -4.571 3.341 2.385 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.525 4.208 4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.854 3.497 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.691 5.234 1.360 1.00 0.00 H new