USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 35 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 1 TYR N :NH3+ -125:sc= 0.0994 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 149:sc= 0 (180deg=-1.51) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.362 4.311 -0.822 1.00 0.00 N ATOM 2 CA TYR A 1 1.965 3.824 -0.684 1.00 0.00 C ATOM 3 C TYR A 1 1.369 3.463 -2.040 1.00 0.00 C ATOM 4 O TYR A 1 2.007 3.640 -3.078 1.00 0.00 O ATOM 5 CB TYR A 1 1.130 4.919 -0.016 1.00 0.00 C ATOM 6 CG TYR A 1 -0.169 4.419 0.575 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.180 3.383 1.500 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.383 4.976 0.199 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.366 2.920 2.036 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.573 4.519 0.730 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.560 3.491 1.648 1.00 0.00 C ATOM 12 OH TYR A 1 -3.743 3.031 2.180 1.00 0.00 O ATOM 0 H1 TYR A 1 3.989 3.744 -0.216 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.665 4.221 -1.813 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.412 5.309 -0.534 1.00 0.00 H new ATOM 0 HA TYR A 1 1.961 2.921 -0.073 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.722 5.385 0.772 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.910 5.694 -0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.753 2.932 1.805 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.397 5.781 -0.521 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.358 2.115 2.756 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.509 4.965 0.428 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.491 3.540 1.803 1.00 0.00 H new ATOM 24 N GLY A 2 0.140 2.957 -2.023 1.00 0.00 N ATOM 25 CA GLY A 2 -0.527 2.578 -3.254 1.00 0.00 C ATOM 26 C GLY A 2 0.031 1.303 -3.857 1.00 0.00 C ATOM 27 O GLY A 2 -0.283 0.961 -4.997 1.00 0.00 O ATOM 0 H GLY A 2 -0.407 2.803 -1.176 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.591 2.447 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.433 3.388 -3.977 1.00 0.00 H new ATOM 31 N GLY A 3 0.857 0.594 -3.093 1.00 0.00 N ATOM 32 CA GLY A 3 1.440 -0.643 -3.580 1.00 0.00 C ATOM 33 C GLY A 3 2.202 -1.385 -2.504 1.00 0.00 C ATOM 34 O GLY A 3 3.202 -2.047 -2.780 1.00 0.00 O ATOM 0 H GLY A 3 1.133 0.854 -2.146 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.650 -1.285 -3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.111 -0.423 -4.410 1.00 0.00 H new ATOM 38 N PHE A 4 1.720 -1.279 -1.273 1.00 0.00 N ATOM 39 CA PHE A 4 2.346 -1.946 -0.141 1.00 0.00 C ATOM 40 C PHE A 4 1.738 -3.325 0.058 1.00 0.00 C ATOM 41 O PHE A 4 2.435 -4.296 0.353 1.00 0.00 O ATOM 42 CB PHE A 4 2.164 -1.114 1.129 1.00 0.00 C ATOM 43 CG PHE A 4 0.733 -0.999 1.577 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.121 -0.080 0.988 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.243 -1.809 2.589 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.436 0.028 1.398 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.071 -1.705 3.005 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.912 -0.785 2.408 1.00 0.00 C ATOM 0 H PHE A 4 0.892 -0.734 -1.033 1.00 0.00 H new ATOM 0 HA PHE A 4 3.411 -2.053 -0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.752 -1.559 1.932 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.563 -0.114 0.958 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.246 0.560 0.199 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.896 -2.530 3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.091 0.747 0.929 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.440 -2.342 3.795 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.939 -0.702 2.731 1.00 0.00 H new ATOM 58 N MET A 5 0.425 -3.394 -0.107 1.00 0.00 N ATOM 59 CA MET A 5 -0.308 -4.643 0.050 1.00 0.00 C ATOM 60 C MET A 5 -0.473 -5.350 -1.292 1.00 0.00 C ATOM 61 O MET A 5 -1.502 -5.118 -1.961 1.00 0.00 O ATOM 62 CB MET A 5 -1.680 -4.376 0.672 1.00 0.00 C ATOM 63 CG MET A 5 -2.425 -3.216 0.031 1.00 0.00 C ATOM 64 SD MET A 5 -4.210 -3.322 0.267 1.00 0.00 S ATOM 65 CE MET A 5 -4.643 -1.586 0.360 1.00 0.00 C ATOM 66 OXT MET A 5 0.429 -6.130 -1.664 1.00 0.00 O ATOM 0 H MET A 5 -0.158 -2.594 -0.351 1.00 0.00 H new ATOM 0 HA MET A 5 0.265 -5.292 0.713 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.288 -5.277 0.590 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.554 -4.172 1.735 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.062 -2.279 0.452 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.204 -3.193 -1.036 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.648 -1.440 -0.037 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.612 -1.259 1.399 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.933 -1.002 -0.226 1.00 0.00 H new TER 76 MET A 5