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 Set 1.1: A 13 TYR OH : rot 180:sc= 0.00399 USER MOD Set 1.2: A 17 GLN : amide:sc= 1.02 K(o=4.3,f=-5.4!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -120:sc= 3.31 (180deg=-0.0764) USER MOD Single : A 11 SER OG : rot 40:sc= 0.447 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -9.363 4.234 5.211 1.00 0.00 N ATOM 112 CA ASP A 9 -8.198 4.595 6.071 1.00 0.00 C ATOM 113 C ASP A 9 -7.568 3.329 6.721 1.00 0.00 C ATOM 114 O ASP A 9 -6.623 2.753 6.207 1.00 0.00 O ATOM 115 CB ASP A 9 -8.854 5.644 7.023 1.00 0.00 C ATOM 116 CG ASP A 9 -7.994 5.915 8.228 1.00 0.00 C ATOM 117 OD1 ASP A 9 -7.154 6.775 8.088 1.00 0.00 O ATOM 118 OD2 ASP A 9 -8.257 5.223 9.194 1.00 0.00 O ATOM 0 HA ASP A 9 -7.323 5.016 5.575 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.023 6.574 6.479 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.830 5.282 7.346 1.00 0.00 H new ATOM 123 N VAL A 10 -8.118 2.954 7.838 1.00 0.00 N ATOM 124 CA VAL A 10 -7.674 1.753 8.619 1.00 0.00 C ATOM 125 C VAL A 10 -7.198 0.614 7.684 1.00 0.00 C ATOM 126 O VAL A 10 -6.167 0.006 7.896 1.00 0.00 O ATOM 127 CB VAL A 10 -8.885 1.358 9.519 1.00 0.00 C ATOM 128 CG1 VAL A 10 -10.009 0.616 8.786 1.00 0.00 C ATOM 129 CG2 VAL A 10 -8.403 0.465 10.669 1.00 0.00 C ATOM 0 H VAL A 10 -8.897 3.453 8.268 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.805 1.967 9.241 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.300 2.302 9.873 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.809 0.381 9.489 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.401 1.246 7.988 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.618 -0.308 8.360 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.251 0.190 11.296 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.945 -0.437 10.262 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.669 1.006 11.267 1.00 0.00 H new ATOM 139 N SER A 11 -7.978 0.363 6.663 1.00 0.00 N ATOM 140 CA SER A 11 -7.650 -0.711 5.650 1.00 0.00 C ATOM 141 C SER A 11 -6.362 -0.294 4.920 1.00 0.00 C ATOM 142 O SER A 11 -5.362 -0.971 4.980 1.00 0.00 O ATOM 143 CB SER A 11 -8.819 -0.818 4.666 1.00 0.00 C ATOM 144 OG SER A 11 -8.370 -1.688 3.633 1.00 0.00 O ATOM 0 H SER A 11 -8.848 0.862 6.477 1.00 0.00 H new ATOM 0 HA SER A 11 -7.498 -1.680 6.125 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.708 -1.216 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.086 0.160 4.266 1.00 0.00 H new ATOM 0 HG SER A 11 -7.853 -2.422 4.025 1.00 0.00 H new ATOM 150 N SER A 12 -6.378 0.823 4.240 1.00 0.00 N ATOM 151 CA SER A 12 -5.145 1.302 3.505 1.00 0.00 C ATOM 152 C SER A 12 -3.885 1.116 4.375 1.00 0.00 C ATOM 153 O SER A 12 -2.859 0.608 3.969 1.00 0.00 O ATOM 154 CB SER A 12 -5.322 2.780 3.165 1.00 0.00 C ATOM 155 OG SER A 12 -4.119 3.093 2.463 1.00 0.00 O ATOM 0 H SER A 12 -7.190 1.434 4.156 1.00 0.00 H new ATOM 0 HA SER A 12 -5.020 0.717 2.594 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.205 2.950 2.549 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.437 3.390 4.061 1.00 0.00 H new ATOM 0 HG SER A 12 -4.133 4.035 2.194 1.00 0.00 H new ATOM 161 N TYR A 13 -4.018 1.545 5.599 1.00 0.00 N ATOM 162 CA TYR A 13 -2.890 1.436 6.573 1.00 0.00 C ATOM 163 C TYR A 13 -2.359 -0.032 6.780 1.00 0.00 C ATOM 164 O TYR A 13 -1.193 -0.233 7.105 1.00 0.00 O ATOM 165 CB TYR A 13 -3.403 2.078 7.894 1.00 0.00 C ATOM 166 CG TYR A 13 -2.181 2.077 8.795 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.221 3.050 8.639 1.00 0.00 C ATOM 168 CD2 TYR A 13 -2.002 1.083 9.724 1.00 0.00 C ATOM 169 CE1 TYR A 13 -0.081 3.015 9.409 1.00 0.00 C ATOM 170 CE2 TYR A 13 -0.861 1.053 10.489 1.00 0.00 C ATOM 171 CZ TYR A 13 0.092 2.015 10.322 1.00 0.00 C ATOM 172 OH TYR A 13 1.253 1.948 11.040 1.00 0.00 O ATOM 0 H TYR A 13 -4.867 1.971 5.972 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.015 1.959 6.188 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.777 3.088 7.729 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.220 1.502 8.328 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.362 3.839 7.915 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.759 0.323 9.854 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.675 3.777 9.291 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.719 0.271 11.220 1.00 0.00 H new ATOM 0 HH TYR A 13 1.218 1.180 11.647 1.00 0.00 H new ATOM 182 N LEU A 14 -3.249 -0.966 6.581 1.00 0.00 N ATOM 183 CA LEU A 14 -3.018 -2.453 6.700 1.00 0.00 C ATOM 184 C LEU A 14 -2.676 -3.020 5.311 1.00 0.00 C ATOM 185 O LEU A 14 -1.579 -3.525 5.160 1.00 0.00 O ATOM 186 CB LEU A 14 -4.319 -3.090 7.275 1.00 0.00 C ATOM 187 CG LEU A 14 -4.251 -3.300 8.804 1.00 0.00 C ATOM 188 CD1 LEU A 14 -3.944 -1.990 9.511 1.00 0.00 C ATOM 189 CD2 LEU A 14 -5.639 -3.736 9.259 1.00 0.00 C ATOM 0 H LEU A 14 -4.209 -0.743 6.318 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.185 -2.679 7.366 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.169 -2.450 7.037 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.496 -4.049 6.788 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.477 -4.032 9.036 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.900 -2.159 10.587 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.985 -1.606 9.165 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.727 -1.265 9.289 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.635 -3.896 10.337 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.364 -2.961 9.010 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.912 -4.664 8.756 1.00 0.00 H new ATOM 201 N GLU A 15 -3.539 -2.953 4.336 1.00 0.00 N ATOM 202 CA GLU A 15 -3.183 -3.501 2.969 1.00 0.00 C ATOM 203 C GLU A 15 -1.810 -2.858 2.623 1.00 0.00 C ATOM 204 O GLU A 15 -0.863 -3.446 2.133 1.00 0.00 O ATOM 205 CB GLU A 15 -4.266 -3.076 1.929 1.00 0.00 C ATOM 206 CG GLU A 15 -5.720 -3.075 2.532 1.00 0.00 C ATOM 207 CD GLU A 15 -5.986 -4.130 3.600 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.747 -5.287 3.318 1.00 0.00 O ATOM 209 OE2 GLU A 15 -6.423 -3.662 4.636 1.00 0.00 O ATOM 0 H GLU A 15 -4.472 -2.548 4.412 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.135 -4.590 2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.032 -2.080 1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.231 -3.754 1.076 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.917 -2.092 2.960 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.432 -3.218 1.719 1.00 0.00 H new ATOM 216 N GLY A 16 -1.779 -1.587 2.935 1.00 0.00 N ATOM 217 CA GLY A 16 -0.576 -0.699 2.728 1.00 0.00 C ATOM 218 C GLY A 16 0.646 -1.287 3.422 1.00 0.00 C ATOM 219 O GLY A 16 1.749 -1.112 2.954 1.00 0.00 O ATOM 0 H GLY A 16 -2.575 -1.099 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.378 -0.588 1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.780 0.297 3.120 1.00 0.00 H new ATOM 223 N GLN A 17 0.438 -1.950 4.533 1.00 0.00 N ATOM 224 CA GLN A 17 1.558 -2.603 5.328 1.00 0.00 C ATOM 225 C GLN A 17 2.557 -3.240 4.335 1.00 0.00 C ATOM 226 O GLN A 17 3.743 -2.971 4.348 1.00 0.00 O ATOM 227 CB GLN A 17 0.939 -3.688 6.254 1.00 0.00 C ATOM 228 CG GLN A 17 2.038 -4.320 7.188 1.00 0.00 C ATOM 229 CD GLN A 17 2.189 -3.558 8.493 1.00 0.00 C ATOM 230 OE1 GLN A 17 2.236 -2.349 8.553 1.00 0.00 O ATOM 231 NE2 GLN A 17 2.270 -4.199 9.599 1.00 0.00 N ATOM 0 H GLN A 17 -0.487 -2.076 4.945 1.00 0.00 H new ATOM 0 HA GLN A 17 2.084 -1.871 5.941 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.149 -3.246 6.862 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.477 -4.468 5.649 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.778 -5.357 7.402 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.994 -4.333 6.664 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.235 -5.218 9.601 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.369 -3.690 10.477 1.00 0.00 H new ATOM 240 N ALA A 18 1.966 -4.067 3.519 1.00 0.00 N ATOM 241 CA ALA A 18 2.692 -4.827 2.441 1.00 0.00 C ATOM 242 C ALA A 18 3.742 -3.946 1.696 1.00 0.00 C ATOM 243 O ALA A 18 4.853 -4.345 1.406 1.00 0.00 O ATOM 244 CB ALA A 18 1.589 -5.363 1.497 1.00 0.00 C ATOM 0 H ALA A 18 0.965 -4.260 3.551 1.00 0.00 H new ATOM 0 HA ALA A 18 3.281 -5.643 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.048 -5.928 0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.915 -6.012 2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.026 -4.526 1.083 1.00 0.00 H new ATOM 250 N ALA A 19 3.330 -2.744 1.418 1.00 0.00 N ATOM 251 CA ALA A 19 4.201 -1.757 0.708 1.00 0.00 C ATOM 252 C ALA A 19 5.107 -1.046 1.750 1.00 0.00 C ATOM 253 O ALA A 19 6.310 -0.979 1.589 1.00 0.00 O ATOM 254 CB ALA A 19 3.235 -0.797 -0.024 1.00 0.00 C ATOM 0 H ALA A 19 2.403 -2.391 1.657 1.00 0.00 H new ATOM 0 HA ALA A 19 4.875 -2.210 -0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.810 -0.046 -0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.623 -1.363 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.590 -0.305 0.704 1.00 0.00 H new ATOM 260 N LYS A 20 4.490 -0.534 2.784 1.00 0.00 N ATOM 261 CA LYS A 20 5.203 0.187 3.906 1.00 0.00 C ATOM 262 C LYS A 20 6.578 -0.473 4.201 1.00 0.00 C ATOM 263 O LYS A 20 7.608 0.168 4.237 1.00 0.00 O ATOM 264 CB LYS A 20 4.262 0.147 5.155 1.00 0.00 C ATOM 265 CG LYS A 20 3.078 1.159 5.009 1.00 0.00 C ATOM 266 CD LYS A 20 1.937 0.875 6.070 1.00 0.00 C ATOM 267 CE LYS A 20 2.487 0.656 7.480 1.00 0.00 C ATOM 268 NZ LYS A 20 1.362 0.236 8.364 1.00 0.00 N ATOM 0 H LYS A 20 3.479 -0.584 2.909 1.00 0.00 H new ATOM 0 HA LYS A 20 5.412 1.221 3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.868 -0.861 5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.835 0.382 6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.449 2.176 5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.665 1.094 4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.240 1.713 6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.372 -0.005 5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.266 -0.107 7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.943 1.572 7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.252 0.923 9.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.483 0.194 7.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.565 -0.703 8.762 1.00 0.00 H new ATOM 282 N GLU A 21 6.519 -1.756 4.409 1.00 0.00 N ATOM 283 CA GLU A 21 7.747 -2.570 4.700 1.00 0.00 C ATOM 284 C GLU A 21 8.899 -2.291 3.686 1.00 0.00 C ATOM 285 O GLU A 21 10.011 -1.949 4.049 1.00 0.00 O ATOM 286 CB GLU A 21 7.240 -4.033 4.702 1.00 0.00 C ATOM 287 CG GLU A 21 8.409 -5.076 4.833 1.00 0.00 C ATOM 288 CD GLU A 21 9.404 -4.775 5.930 1.00 0.00 C ATOM 289 OE1 GLU A 21 9.047 -4.345 7.008 1.00 0.00 O ATOM 290 OE2 GLU A 21 10.568 -4.990 5.668 1.00 0.00 O ATOM 0 H GLU A 21 5.653 -2.295 4.391 1.00 0.00 H new ATOM 0 HA GLU A 21 8.208 -2.316 5.655 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.541 -4.171 5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.689 -4.224 3.781 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.980 -6.062 5.011 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.941 -5.127 3.883 1.00 0.00 H new