USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N GLY A 2 1.629 0.077 5.070 1.00 0.00 N ATOM 9 CA GLY A 2 1.619 -0.092 3.627 1.00 0.00 C ATOM 10 C GLY A 2 2.083 -1.496 3.236 1.00 0.00 C ATOM 11 O GLY A 2 3.277 -1.734 3.065 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.614 0.082 3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.269 0.651 3.166 1.00 0.00 H new ATOM 15 N SER A 3 1.114 -2.391 3.106 1.00 0.00 N ATOM 16 CA SER A 3 1.407 -3.766 2.739 1.00 0.00 C ATOM 17 C SER A 3 2.009 -3.814 1.333 1.00 0.00 C ATOM 18 O SER A 3 3.018 -4.479 1.107 1.00 0.00 O ATOM 19 CB SER A 3 0.151 -4.636 2.810 1.00 0.00 C ATOM 20 OG SER A 3 0.428 -5.930 3.336 1.00 0.00 O ATOM 0 H SER A 3 0.124 -2.190 3.249 1.00 0.00 H new ATOM 0 HA SER A 3 2.130 -4.164 3.451 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.596 -4.144 3.432 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.279 -4.734 1.813 1.00 0.00 H new ATOM 0 HG SER A 3 -0.399 -6.454 3.367 1.00 0.00 H new ATOM 26 N LEU A 4 1.362 -3.100 0.422 1.00 0.00 N ATOM 27 CA LEU A 4 1.819 -3.054 -0.956 1.00 0.00 C ATOM 28 C LEU A 4 3.127 -2.263 -1.028 1.00 0.00 C ATOM 29 O LEU A 4 4.135 -2.766 -1.520 1.00 0.00 O ATOM 30 CB LEU A 4 0.719 -2.506 -1.868 1.00 0.00 C ATOM 31 CG LEU A 4 -0.469 -3.438 -2.118 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.779 -2.651 -2.182 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.247 -4.285 -3.373 1.00 0.00 C ATOM 0 H LEU A 4 0.525 -2.549 0.612 1.00 0.00 H new ATOM 0 HA LEU A 4 2.032 -4.059 -1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.344 -1.579 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.165 -2.251 -2.830 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.547 -4.125 -1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.607 -3.337 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.937 -2.130 -1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.728 -1.925 -2.993 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.106 -4.938 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.128 -3.631 -4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.651 -4.890 -3.250 1.00 0.00 H new ATOM 45 N TYR A 5 3.068 -1.036 -0.530 1.00 0.00 N ATOM 46 CA TYR A 5 4.235 -0.171 -0.531 1.00 0.00 C ATOM 47 C TYR A 5 4.235 0.752 0.688 1.00 0.00 C ATOM 48 O TYR A 5 5.105 0.647 1.552 1.00 0.00 O ATOM 49 CB TYR A 5 4.128 0.679 -1.799 1.00 0.00 C ATOM 50 CG TYR A 5 2.963 0.291 -2.712 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.665 0.395 -2.255 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.210 -0.163 -3.992 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.568 0.031 -3.114 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.113 -0.528 -4.849 1.00 0.00 C ATOM 55 CZ TYR A 5 0.846 -0.413 -4.368 1.00 0.00 C ATOM 56 OH TYR A 5 -0.190 -0.758 -5.180 1.00 0.00 O ATOM 0 H TYR A 5 2.230 -0.621 -0.123 1.00 0.00 H new ATOM 0 HA TYR A 5 5.150 -0.762 -0.499 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.020 1.726 -1.514 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.059 0.595 -2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.472 0.749 -1.253 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.226 -0.244 -4.350 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.453 0.109 -2.769 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.292 -0.885 -5.852 1.00 0.00 H new ATOM 0 HH TYR A 5 0.158 -1.056 -6.046 1.00 0.00 H new ATOM 66 N SER A 6 3.249 1.637 0.721 1.00 0.00 N ATOM 67 CA SER A 6 3.125 2.578 1.821 1.00 0.00 C ATOM 68 C SER A 6 1.650 2.758 2.191 1.00 0.00 C ATOM 69 O SER A 6 1.313 2.885 3.368 1.00 0.00 O ATOM 70 CB SER A 6 3.750 3.928 1.465 1.00 0.00 C ATOM 71 OG SER A 6 3.588 4.884 2.509 1.00 0.00 O ATOM 0 H SER A 6 2.529 1.722 0.004 1.00 0.00 H new ATOM 0 HA SER A 6 3.663 2.174 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.812 3.793 1.259 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.294 4.309 0.551 1.00 0.00 H new ATOM 0 HG SER A 6 4.002 5.732 2.243 1.00 0.00 H new ATOM 77 N PHE A 7 0.812 2.762 1.166 1.00 0.00 N ATOM 78 CA PHE A 7 -0.618 2.924 1.368 1.00 0.00 C ATOM 79 C PHE A 7 -1.221 1.683 2.029 1.00 0.00 C ATOM 80 O PHE A 7 -1.998 1.796 2.977 1.00 0.00 O ATOM 81 CB PHE A 7 -1.247 3.109 -0.014 1.00 0.00 C ATOM 82 CG PHE A 7 -0.290 3.675 -1.063 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.397 4.822 -0.809 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.124 3.034 -2.251 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.286 5.348 -1.784 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.765 3.560 -3.225 1.00 0.00 C ATOM 87 CZ PHE A 7 1.452 4.706 -2.971 1.00 0.00 C ATOM 0 H PHE A 7 1.096 2.656 0.192 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.808 3.778 2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.623 2.147 -0.362 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.106 3.774 0.075 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.266 5.332 0.134 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.669 2.124 -2.454 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.831 6.259 -1.582 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.896 3.050 -4.168 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.129 5.106 -3.712 1.00 0.00 H new ATOM 97 N GLY A 8 -0.843 0.528 1.503 1.00 0.00 N ATOM 98 CA GLY A 8 -1.337 -0.732 2.030 1.00 0.00 C ATOM 99 C GLY A 8 -2.807 -0.943 1.659 1.00 0.00 C ATOM 100 O GLY A 8 -3.656 -1.096 2.537 1.00 0.00 O ATOM 0 H GLY A 8 -0.200 0.438 0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.738 -1.554 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.226 -0.745 3.114 1.00 0.00 H new ATOM 104 N LEU A 9 -3.062 -0.943 0.360 1.00 0.00 N ATOM 105 CA LEU A 9 -4.415 -1.132 -0.138 1.00 0.00 C ATOM 106 C LEU A 9 -4.867 -2.563 0.160 1.00 0.00 C ATOM 107 O LEU A 9 -4.041 -3.446 0.378 1.00 0.00 O ATOM 108 CB LEU A 9 -4.498 -0.755 -1.618 1.00 0.00 C ATOM 109 CG LEU A 9 -4.610 0.739 -1.924 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.539 1.436 -0.927 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.227 1.394 -1.974 1.00 0.00 C ATOM 0 H LEU A 9 -2.355 -0.815 -0.364 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.108 -0.465 0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.613 -1.143 -2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.360 -1.260 -2.053 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.056 0.852 -2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.601 2.497 -1.168 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.533 0.993 -0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.146 1.315 0.082 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.335 2.456 -2.193 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.731 1.271 -1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.629 0.922 -2.753 1.00 0.00 H new