USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 42.300 32.823 7.782 1.00 0.00 N ATOM 125 CA GLY A 9 41.723 33.782 8.757 1.00 0.00 C ATOM 126 C GLY A 9 42.558 35.065 8.853 1.00 0.00 C ATOM 127 O GLY A 9 43.443 35.168 9.704 1.00 0.00 O ATOM 0 HA2 GLY A 9 40.704 34.032 8.462 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.664 33.312 9.739 1.00 0.00 H new ATOM 131 N TYR A 10 42.270 36.035 7.975 1.00 0.00 N ATOM 132 CA TYR A 10 42.978 37.344 7.964 1.00 0.00 C ATOM 133 C TYR A 10 42.163 38.374 8.801 1.00 0.00 C ATOM 134 O TYR A 10 41.133 38.882 8.348 1.00 0.00 O ATOM 135 CB TYR A 10 43.198 37.830 6.503 1.00 0.00 C ATOM 136 CG TYR A 10 44.238 37.046 5.685 1.00 0.00 C ATOM 137 CD1 TYR A 10 45.588 37.416 5.710 1.00 0.00 C ATOM 138 CD2 TYR A 10 43.842 35.947 4.916 1.00 0.00 C ATOM 139 CE1 TYR A 10 46.526 36.693 4.976 1.00 0.00 C ATOM 140 CE2 TYR A 10 44.783 35.222 4.189 1.00 0.00 C ATOM 141 CZ TYR A 10 46.124 35.597 4.218 1.00 0.00 C ATOM 142 OH TYR A 10 47.053 34.888 3.505 1.00 0.00 O ATOM 0 H TYR A 10 41.551 35.947 7.257 1.00 0.00 H new ATOM 0 HA TYR A 10 43.963 37.236 8.417 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.244 37.787 5.978 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.500 38.877 6.530 1.00 0.00 H new ATOM 0 HD1 TYR A 10 45.903 38.264 6.300 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.802 35.659 4.886 1.00 0.00 H new ATOM 0 HE1 TYR A 10 47.566 36.983 4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.473 34.369 3.603 1.00 0.00 H new ATOM 0 HH TYR A 10 46.610 34.153 3.031 1.00 0.00 H new ATOM 152 N GLU A 11 42.647 38.658 10.019 1.00 0.00 N ATOM 153 CA GLU A 11 42.024 39.647 10.942 1.00 0.00 C ATOM 154 C GLU A 11 43.186 40.503 11.537 1.00 0.00 C ATOM 155 O GLU A 11 43.817 40.134 12.533 1.00 0.00 O ATOM 156 CB GLU A 11 41.185 38.934 12.044 1.00 0.00 C ATOM 157 CG GLU A 11 39.818 38.341 11.606 1.00 0.00 C ATOM 158 CD GLU A 11 38.697 39.351 11.401 1.00 0.00 C ATOM 159 OE1 GLU A 11 38.599 39.935 10.302 1.00 0.00 O ATOM 160 OE2 GLU A 11 37.895 39.548 12.338 1.00 0.00 O ATOM 0 H GLU A 11 43.482 38.214 10.402 1.00 0.00 H new ATOM 0 HA GLU A 11 41.322 40.292 10.414 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.788 38.127 12.462 1.00 0.00 H new ATOM 0 HB3 GLU A 11 41.005 39.647 12.849 1.00 0.00 H new ATOM 0 HG2 GLU A 11 39.962 37.792 10.676 1.00 0.00 H new ATOM 0 HG3 GLU A 11 39.499 37.618 12.357 1.00 0.00 H new ATOM 167 N VAL A 12 43.489 41.639 10.888 1.00 0.00 N ATOM 168 CA VAL A 12 44.525 42.606 11.360 1.00 0.00 C ATOM 169 C VAL A 12 43.965 44.043 11.110 1.00 0.00 C ATOM 170 O VAL A 12 43.844 44.483 9.962 1.00 0.00 O ATOM 171 CB VAL A 12 45.969 42.389 10.769 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.680 41.141 11.342 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.091 42.348 9.227 1.00 0.00 C ATOM 0 H VAL A 12 43.031 41.923 10.022 1.00 0.00 H new ATOM 0 HA VAL A 12 44.694 42.438 12.424 1.00 0.00 H new ATOM 0 HB VAL A 12 46.465 43.302 11.098 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.670 41.048 10.894 1.00 0.00 H new ATOM 0 HG12 VAL A 12 46.779 41.243 12.423 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.094 40.251 11.113 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.133 42.194 8.948 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.486 41.530 8.836 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.740 43.291 8.809 1.00 0.00 H new ATOM 183 N HIS A 13 43.600 44.769 12.183 1.00 0.00 N ATOM 184 CA HIS A 13 43.022 46.144 12.069 1.00 0.00 C ATOM 185 C HIS A 13 44.103 47.268 11.956 1.00 0.00 C ATOM 186 O HIS A 13 44.050 48.061 11.012 1.00 0.00 O ATOM 187 CB HIS A 13 42.011 46.401 13.225 1.00 0.00 C ATOM 188 CG HIS A 13 40.681 45.651 13.114 1.00 0.00 C ATOM 189 ND1 HIS A 13 40.416 44.449 13.756 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.563 46.078 12.372 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.128 44.247 13.321 1.00 0.00 C ATOM 192 NE2 HIS A 13 38.529 45.169 12.502 1.00 0.00 N ATOM 0 H HIS A 13 43.690 44.437 13.143 1.00 0.00 H new ATOM 0 HA HIS A 13 42.480 46.189 11.124 1.00 0.00 H new ATOM 0 HB2 HIS A 13 42.485 46.127 14.167 1.00 0.00 H new ATOM 0 HB3 HIS A 13 41.803 47.470 13.272 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.519 46.984 11.786 1.00 0.00 H new ATOM 0 HE1 HIS A 13 38.588 43.362 13.624 1.00 0.00 H new ATOM 0 HE2 HIS A 13 37.590 45.181 12.103 1.00 0.00 H new ATOM 200 N HIS A 14 45.068 47.351 12.892 1.00 0.00 N ATOM 201 CA HIS A 14 46.186 48.333 12.819 1.00 0.00 C ATOM 202 C HIS A 14 47.386 47.742 12.015 1.00 0.00 C ATOM 203 O HIS A 14 47.942 46.696 12.366 1.00 0.00 O ATOM 204 CB HIS A 14 46.634 48.753 14.246 1.00 0.00 C ATOM 205 CG HIS A 14 45.640 49.626 15.012 1.00 0.00 C ATOM 206 ND1 HIS A 14 44.706 49.124 15.907 1.00 0.00 N ATOM 207 CD2 HIS A 14 45.542 51.026 14.919 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.108 50.301 16.279 1.00 0.00 C ATOM 209 NE2 HIS A 14 44.536 51.489 15.746 1.00 0.00 N ATOM 0 H HIS A 14 45.102 46.749 13.715 1.00 0.00 H new ATOM 0 HA HIS A 14 45.831 49.221 12.296 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.825 47.852 14.829 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.580 49.290 14.169 1.00 0.00 H new ATOM 0 HD2 HIS A 14 46.163 51.649 14.292 1.00 0.00 H new ATOM 0 HE1 HIS A 14 43.298 50.292 16.993 1.00 0.00 H new ATOM 0 HE2 HIS A 14 44.207 52.440 15.912 1.00 0.00 H new ATOM 217 N GLN A 15 47.793 48.440 10.943 1.00 0.00 N ATOM 218 CA GLN A 15 48.946 48.028 10.102 1.00 0.00 C ATOM 219 C GLN A 15 50.293 48.586 10.671 1.00 0.00 C ATOM 220 O GLN A 15 50.406 49.754 11.059 1.00 0.00 O ATOM 221 CB GLN A 15 48.643 48.506 8.656 1.00 0.00 C ATOM 222 CG GLN A 15 49.538 47.902 7.542 1.00 0.00 C ATOM 223 CD GLN A 15 49.156 48.399 6.143 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.216 47.926 5.516 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.851 49.377 5.615 1.00 0.00 N ATOM 0 H GLN A 15 47.342 49.300 10.630 1.00 0.00 H new ATOM 0 HA GLN A 15 49.073 46.945 10.104 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.603 48.272 8.427 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.740 49.591 8.625 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.579 48.155 7.741 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.463 46.815 7.570 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.636 49.779 6.127 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.607 49.736 4.692 1.00 0.00 H new ATOM 234 N LYS A 16 51.325 47.732 10.683 1.00 0.00 N ATOM 235 CA LYS A 16 52.721 48.138 11.004 1.00 0.00 C ATOM 236 C LYS A 16 53.474 48.148 9.640 1.00 0.00 C ATOM 237 O LYS A 16 53.647 47.071 9.063 1.00 0.00 O ATOM 238 CB LYS A 16 53.266 47.111 12.045 1.00 0.00 C ATOM 239 CG LYS A 16 54.640 47.457 12.674 1.00 0.00 C ATOM 240 CD LYS A 16 55.134 46.450 13.748 1.00 0.00 C ATOM 241 CE LYS A 16 55.783 45.140 13.246 1.00 0.00 C ATOM 242 NZ LYS A 16 57.175 45.366 12.757 1.00 0.00 N ATOM 0 H LYS A 16 51.227 46.739 10.472 1.00 0.00 H new ATOM 0 HA LYS A 16 52.833 49.124 11.456 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.535 47.011 12.847 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.343 46.137 11.561 1.00 0.00 H new ATOM 0 HG2 LYS A 16 55.384 47.514 11.879 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.579 48.447 13.125 1.00 0.00 H new ATOM 0 HD2 LYS A 16 55.856 46.962 14.384 1.00 0.00 H new ATOM 0 HD3 LYS A 16 54.285 46.186 14.379 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.795 44.407 14.053 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.179 44.719 12.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 57.578 44.465 12.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 57.160 46.046 11.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 57.758 45.744 13.531 1.00 0.00 H new ATOM 256 N LEU A 17 53.841 49.330 9.087 1.00 0.00 N ATOM 257 CA LEU A 17 54.264 49.452 7.652 1.00 0.00 C ATOM 258 C LEU A 17 55.556 48.632 7.302 1.00 0.00 C ATOM 259 O LEU A 17 56.698 49.057 7.499 1.00 0.00 O ATOM 260 CB LEU A 17 54.357 50.952 7.226 1.00 0.00 C ATOM 261 CG LEU A 17 54.216 51.346 5.720 1.00 0.00 C ATOM 262 CD1 LEU A 17 55.317 50.806 4.788 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.837 51.023 5.119 1.00 0.00 C ATOM 0 H LEU A 17 53.856 50.211 9.600 1.00 0.00 H new ATOM 0 HA LEU A 17 53.481 48.987 7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.588 51.494 7.776 1.00 0.00 H new ATOM 0 HB3 LEU A 17 55.320 51.328 7.571 1.00 0.00 H new ATOM 0 HG LEU A 17 54.338 52.428 5.763 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.124 51.137 3.767 1.00 0.00 H new ATOM 0 HD12 LEU A 17 56.287 51.182 5.114 1.00 0.00 H new ATOM 0 HD13 LEU A 17 55.320 49.717 4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 17 52.817 51.325 4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 17 52.651 49.951 5.191 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.065 51.563 5.668 1.00 0.00 H new ATOM 275 N VAL A 18 55.301 47.438 6.763 1.00 0.00 N ATOM 276 CA VAL A 18 56.306 46.523 6.172 1.00 0.00 C ATOM 277 C VAL A 18 55.511 45.888 4.988 1.00 0.00 C ATOM 278 O VAL A 18 54.688 44.986 5.184 1.00 0.00 O ATOM 279 CB VAL A 18 56.957 45.483 7.162 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.999 46.123 8.106 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.000 44.629 8.028 1.00 0.00 C ATOM 0 H VAL A 18 54.355 47.058 6.720 1.00 0.00 H new ATOM 0 HA VAL A 18 57.209 47.047 5.859 1.00 0.00 H new ATOM 0 HB VAL A 18 57.424 44.800 6.452 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.412 45.358 8.764 1.00 0.00 H new ATOM 0 HG12 VAL A 18 58.801 46.566 7.516 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.520 46.897 8.706 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.582 43.959 8.660 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.394 45.284 8.654 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.349 44.042 7.380 1.00 0.00 H new ATOM 291 N PHE A 19 55.668 46.430 3.764 1.00 0.00 N ATOM 292 CA PHE A 19 54.820 46.034 2.606 1.00 0.00 C ATOM 293 C PHE A 19 55.209 44.618 2.073 1.00 0.00 C ATOM 294 O PHE A 19 56.362 44.373 1.702 1.00 0.00 O ATOM 295 CB PHE A 19 54.923 47.134 1.512 1.00 0.00 C ATOM 296 CG PHE A 19 53.851 47.051 0.406 1.00 0.00 C ATOM 297 CD1 PHE A 19 54.075 46.287 -0.746 1.00 0.00 C ATOM 298 CD2 PHE A 19 52.642 47.743 0.544 1.00 0.00 C ATOM 299 CE1 PHE A 19 53.105 46.217 -1.743 1.00 0.00 C ATOM 300 CE2 PHE A 19 51.675 47.675 -0.457 1.00 0.00 C ATOM 301 CZ PHE A 19 51.907 46.913 -1.599 1.00 0.00 C ATOM 0 H PHE A 19 56.368 47.139 3.545 1.00 0.00 H new ATOM 0 HA PHE A 19 53.779 45.955 2.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 54.855 48.111 1.991 1.00 0.00 H new ATOM 0 HB3 PHE A 19 55.908 47.074 1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 19 55.004 45.749 -0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 19 52.458 48.332 1.430 1.00 0.00 H new ATOM 0 HE1 PHE A 19 53.282 45.623 -2.628 1.00 0.00 H new ATOM 0 HE2 PHE A 19 50.745 48.214 -0.347 1.00 0.00 H new ATOM 0 HZ PHE A 19 51.157 46.861 -2.374 1.00 0.00 H new ATOM 311 N PHE A 20 54.228 43.706 2.018 1.00 0.00 N ATOM 312 CA PHE A 20 54.432 42.343 1.464 1.00 0.00 C ATOM 313 C PHE A 20 53.915 42.315 -0.005 1.00 0.00 C ATOM 314 O PHE A 20 52.721 42.496 -0.266 1.00 0.00 O ATOM 315 CB PHE A 20 53.722 41.285 2.354 1.00 0.00 C ATOM 316 CG PHE A 20 54.388 41.015 3.717 1.00 0.00 C ATOM 317 CD1 PHE A 20 55.389 40.043 3.838 1.00 0.00 C ATOM 318 CD2 PHE A 20 53.996 41.738 4.849 1.00 0.00 C ATOM 319 CE1 PHE A 20 55.989 39.802 5.073 1.00 0.00 C ATOM 320 CE2 PHE A 20 54.595 41.494 6.082 1.00 0.00 C ATOM 321 CZ PHE A 20 55.592 40.528 6.193 1.00 0.00 C ATOM 0 H PHE A 20 53.279 43.880 2.350 1.00 0.00 H new ATOM 0 HA PHE A 20 55.493 42.092 1.461 1.00 0.00 H new ATOM 0 HB2 PHE A 20 52.696 41.610 2.528 1.00 0.00 H new ATOM 0 HB3 PHE A 20 53.670 40.347 1.802 1.00 0.00 H new ATOM 0 HD1 PHE A 20 55.697 39.478 2.971 1.00 0.00 H new ATOM 0 HD2 PHE A 20 53.225 42.489 4.766 1.00 0.00 H new ATOM 0 HE1 PHE A 20 56.762 39.052 5.161 1.00 0.00 H new ATOM 0 HE2 PHE A 20 54.286 42.054 6.952 1.00 0.00 H new ATOM 0 HZ PHE A 20 56.058 40.342 7.149 1.00 0.00 H new ATOM 331 N ALA A 21 54.825 42.079 -0.963 1.00 0.00 N ATOM 332 CA ALA A 21 54.461 41.910 -2.392 1.00 0.00 C ATOM 333 C ALA A 21 53.740 40.557 -2.709 1.00 0.00 C ATOM 334 O ALA A 21 53.961 39.547 -2.028 1.00 0.00 O ATOM 335 CB ALA A 21 55.789 42.059 -3.163 1.00 0.00 C ATOM 0 H ALA A 21 55.825 41.999 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 21 53.724 42.656 -2.689 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.604 41.946 -4.231 1.00 0.00 H new ATOM 0 HB2 ALA A 21 56.213 43.044 -2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 21 56.489 41.292 -2.833 1.00 0.00 H new ATOM 341 N GLU A 22 52.895 40.526 -3.761 1.00 0.00 N ATOM 342 CA GLU A 22 52.170 39.285 -4.186 1.00 0.00 C ATOM 343 C GLU A 22 53.080 38.246 -4.950 1.00 0.00 C ATOM 344 O GLU A 22 52.912 37.958 -6.138 1.00 0.00 O ATOM 345 CB GLU A 22 50.905 39.699 -4.993 1.00 0.00 C ATOM 346 CG GLU A 22 49.733 40.329 -4.192 1.00 0.00 C ATOM 347 CD GLU A 22 48.552 40.738 -5.064 1.00 0.00 C ATOM 348 OE1 GLU A 22 47.929 39.859 -5.693 1.00 0.00 O ATOM 349 OE2 GLU A 22 48.241 41.945 -5.123 1.00 0.00 O ATOM 0 H GLU A 22 52.690 41.341 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 22 51.862 38.743 -3.292 1.00 0.00 H new ATOM 0 HB2 GLU A 22 51.211 40.409 -5.761 1.00 0.00 H new ATOM 0 HB3 GLU A 22 50.527 38.816 -5.508 1.00 0.00 H new ATOM 0 HG2 GLU A 22 49.391 39.616 -3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 22 50.099 41.205 -3.656 1.00 0.00 H new