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 1.715 0.120 5.052 1.00 0.00 N ATOM 9 CA GLY A 2 1.663 -0.066 3.611 1.00 0.00 C ATOM 10 C GLY A 2 2.122 -1.474 3.224 1.00 0.00 C ATOM 11 O GLY A 2 3.315 -1.712 3.040 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.646 0.100 3.256 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.296 0.674 3.122 1.00 0.00 H new ATOM 15 N SER A 3 1.152 -2.369 3.110 1.00 0.00 N ATOM 16 CA SER A 3 1.443 -3.745 2.748 1.00 0.00 C ATOM 17 C SER A 3 2.028 -3.803 1.336 1.00 0.00 C ATOM 18 O SER A 3 3.035 -4.469 1.105 1.00 0.00 O ATOM 19 CB SER A 3 0.187 -4.615 2.838 1.00 0.00 C ATOM 20 OG SER A 3 0.191 -5.439 4.001 1.00 0.00 O ATOM 0 H SER A 3 0.164 -2.168 3.262 1.00 0.00 H new ATOM 0 HA SER A 3 2.176 -4.136 3.454 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.696 -3.977 2.849 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.116 -5.242 1.949 1.00 0.00 H new ATOM 0 HG SER A 3 -0.627 -5.978 4.023 1.00 0.00 H new ATOM 26 N LEU A 4 1.371 -3.095 0.429 1.00 0.00 N ATOM 27 CA LEU A 4 1.814 -3.058 -0.955 1.00 0.00 C ATOM 28 C LEU A 4 3.120 -2.266 -1.046 1.00 0.00 C ATOM 29 O LEU A 4 4.125 -2.776 -1.541 1.00 0.00 O ATOM 30 CB LEU A 4 0.703 -2.517 -1.858 1.00 0.00 C ATOM 31 CG LEU A 4 -0.496 -3.442 -2.073 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.799 -2.643 -2.141 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.297 -4.320 -3.310 1.00 0.00 C ATOM 0 H LEU A 4 0.536 -2.543 0.625 1.00 0.00 H new ATOM 0 HA LEU A 4 2.025 -4.065 -1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.342 -1.580 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.135 -2.282 -2.831 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.571 -4.109 -1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.636 -3.324 -2.294 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.941 -2.098 -1.208 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.750 -1.936 -2.970 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.164 -4.968 -3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.182 -3.688 -4.190 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.597 -4.931 -3.183 1.00 0.00 H new ATOM 45 N TYR A 5 3.064 -1.034 -0.561 1.00 0.00 N ATOM 46 CA TYR A 5 4.231 -0.169 -0.582 1.00 0.00 C ATOM 47 C TYR A 5 4.238 0.772 0.625 1.00 0.00 C ATOM 48 O TYR A 5 5.115 0.682 1.481 1.00 0.00 O ATOM 49 CB TYR A 5 4.116 0.663 -1.861 1.00 0.00 C ATOM 50 CG TYR A 5 2.949 0.258 -2.764 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.652 0.364 -2.305 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.193 -0.214 -4.037 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.554 -0.017 -3.155 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.095 -0.595 -4.887 1.00 0.00 C ATOM 55 CZ TYR A 5 0.829 -0.478 -4.404 1.00 0.00 C ATOM 56 OH TYR A 5 -0.208 -0.838 -5.206 1.00 0.00 O ATOM 0 H TYR A 5 2.229 -0.615 -0.151 1.00 0.00 H new ATOM 0 HA TYR A 5 5.147 -0.759 -0.548 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.005 1.713 -1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.045 0.575 -2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.460 0.733 -1.308 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.208 -0.298 -4.396 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.466 0.062 -2.808 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.273 -0.965 -5.886 1.00 0.00 H new ATOM 0 HH TYR A 5 0.138 -1.147 -6.069 1.00 0.00 H new ATOM 66 N SER A 6 3.248 1.653 0.653 1.00 0.00 N ATOM 67 CA SER A 6 3.129 2.609 1.741 1.00 0.00 C ATOM 68 C SER A 6 1.658 2.787 2.121 1.00 0.00 C ATOM 69 O SER A 6 1.329 2.925 3.299 1.00 0.00 O ATOM 70 CB SER A 6 3.745 3.956 1.359 1.00 0.00 C ATOM 71 OG SER A 6 3.851 4.831 2.479 1.00 0.00 O ATOM 0 H SER A 6 2.522 1.725 -0.060 1.00 0.00 H new ATOM 0 HA SER A 6 3.676 2.220 2.600 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.734 3.794 0.931 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.137 4.427 0.587 1.00 0.00 H new ATOM 0 HG SER A 6 4.250 5.680 2.195 1.00 0.00 H new ATOM 77 N PHE A 7 0.811 2.779 1.103 1.00 0.00 N ATOM 78 CA PHE A 7 -0.617 2.938 1.316 1.00 0.00 C ATOM 79 C PHE A 7 -1.211 1.703 1.999 1.00 0.00 C ATOM 80 O PHE A 7 -1.984 1.826 2.949 1.00 0.00 O ATOM 81 CB PHE A 7 -1.261 3.101 -0.063 1.00 0.00 C ATOM 82 CG PHE A 7 -0.315 3.660 -1.128 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.370 4.812 -0.892 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.159 3.006 -2.310 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.247 5.331 -1.881 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.719 3.525 -3.299 1.00 0.00 C ATOM 87 CZ PHE A 7 1.403 4.676 -3.063 1.00 0.00 C ATOM 0 H PHE A 7 1.086 2.665 0.128 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.803 3.800 1.957 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.634 2.132 -0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.123 3.762 0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.247 5.331 0.047 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.703 2.092 -2.497 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.790 6.246 -1.695 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.843 3.006 -4.238 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.071 5.071 -3.815 1.00 0.00 H new ATOM 97 N GLY A 8 -0.828 0.543 1.488 1.00 0.00 N ATOM 98 CA GLY A 8 -1.313 -0.712 2.036 1.00 0.00 C ATOM 99 C GLY A 8 -2.781 -0.939 1.673 1.00 0.00 C ATOM 100 O GLY A 8 -3.620 -1.122 2.554 1.00 0.00 O ATOM 0 H GLY A 8 -0.187 0.445 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.709 -1.536 1.656 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.200 -0.707 3.120 1.00 0.00 H new ATOM 104 N LEU A 9 -3.046 -0.919 0.375 1.00 0.00 N ATOM 105 CA LEU A 9 -4.400 -1.120 -0.115 1.00 0.00 C ATOM 106 C LEU A 9 -4.837 -2.556 0.183 1.00 0.00 C ATOM 107 O LEU A 9 -4.010 -3.464 0.229 1.00 0.00 O ATOM 108 CB LEU A 9 -4.494 -0.744 -1.595 1.00 0.00 C ATOM 109 CG LEU A 9 -4.159 0.708 -1.941 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.355 1.620 -0.727 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.749 0.822 -2.521 1.00 0.00 C ATOM 0 H LEU A 9 -2.347 -0.767 -0.352 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.096 -0.460 0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.824 -1.394 -2.158 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.507 -0.954 -1.939 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.852 1.044 -2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.110 2.647 -1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.393 1.570 -0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.702 1.294 0.082 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.536 1.864 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.025 0.461 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.679 0.222 -3.428 1.00 0.00 H new