USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 LEU N :NH3+ -155:sc= -0.0688 (180deg=-0.691) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 1.860 -5.959 -2.531 1.00 0.00 N ATOM 8 CA LEU A 1 2.923 -6.437 -3.407 1.00 0.00 C ATOM 9 C LEU A 1 4.203 -6.668 -2.611 1.00 0.00 C ATOM 10 O LEU A 1 4.897 -7.665 -2.807 1.00 0.00 O ATOM 11 CB LEU A 1 3.187 -5.403 -4.507 1.00 0.00 C ATOM 12 CG LEU A 1 1.989 -5.327 -5.465 1.00 0.00 C ATOM 13 CD1 LEU A 1 2.153 -4.104 -6.374 1.00 0.00 C ATOM 14 CD2 LEU A 1 1.899 -6.602 -6.328 1.00 0.00 C ATOM 0 H1 LEU A 1 0.936 -6.201 -2.942 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.951 -6.408 -1.597 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.933 -4.927 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 1 2.610 -7.380 -3.856 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.367 -4.425 -4.061 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.087 -5.672 -5.060 1.00 0.00 H new ATOM 0 HG LEU A 1 1.073 -5.241 -4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.306 -4.043 -7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.194 -3.201 -5.765 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.076 -4.197 -6.947 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.044 -6.527 -6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.812 -6.710 -6.914 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.778 -7.471 -5.681 1.00 0.00 H new ATOM 26 N GLY A 2 4.505 -5.736 -1.710 1.00 0.00 N ATOM 27 CA GLY A 2 5.705 -5.838 -0.883 1.00 0.00 C ATOM 28 C GLY A 2 5.511 -5.130 0.447 1.00 0.00 C ATOM 29 O GLY A 2 6.430 -4.488 0.941 1.00 0.00 O ATOM 0 H GLY A 2 3.939 -4.906 -1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.943 -6.887 -0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.553 -5.402 -1.411 1.00 0.00 H new ATOM 33 N LEU A 3 4.312 -5.254 1.014 1.00 0.00 N ATOM 34 CA LEU A 3 3.997 -4.629 2.292 1.00 0.00 C ATOM 35 C LEU A 3 4.233 -3.112 2.225 1.00 0.00 C ATOM 36 O LEU A 3 3.943 -2.384 3.172 1.00 0.00 O ATOM 37 CB LEU A 3 4.818 -5.349 3.400 1.00 0.00 C ATOM 38 CG LEU A 3 5.990 -4.492 3.925 1.00 0.00 C ATOM 39 CD1 LEU A 3 5.500 -3.464 4.979 1.00 0.00 C ATOM 40 CD2 LEU A 3 7.043 -5.425 4.542 1.00 0.00 C ATOM 0 H LEU A 3 3.542 -5.784 0.605 1.00 0.00 H new ATOM 0 HA LEU A 3 2.941 -4.741 2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.158 -5.601 4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.208 -6.288 3.006 1.00 0.00 H new ATOM 0 HG LEU A 3 6.425 -3.933 3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.346 -2.874 5.332 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.760 -2.804 4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.050 -3.992 5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.878 -4.833 4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.596 -5.985 5.364 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.403 -6.120 3.783 1.00 0.00 H new ATOM 52 N LEU A 4 4.735 -2.638 1.088 1.00 0.00 N ATOM 53 CA LEU A 4 4.985 -1.211 0.914 1.00 0.00 C ATOM 54 C LEU A 4 3.680 -0.429 1.027 1.00 0.00 C ATOM 55 O LEU A 4 3.612 0.586 1.721 1.00 0.00 O ATOM 56 CB LEU A 4 5.619 -0.968 -0.461 1.00 0.00 C ATOM 57 CG LEU A 4 5.859 0.532 -0.691 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.738 1.114 0.429 1.00 0.00 C ATOM 59 CD2 LEU A 4 6.556 0.720 -2.044 1.00 0.00 C ATOM 0 H LEU A 4 4.974 -3.214 0.281 1.00 0.00 H new ATOM 0 HA LEU A 4 5.666 -0.870 1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.563 -1.508 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.968 -1.361 -1.242 1.00 0.00 H new ATOM 0 HG LEU A 4 4.903 1.055 -0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.898 2.177 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.241 0.978 1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.699 0.600 0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.732 1.782 -2.218 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.509 0.191 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.924 0.322 -2.837 1.00 0.00 H new ATOM 71 N SER A 5 2.640 -0.919 0.360 1.00 0.00 N ATOM 72 CA SER A 5 1.339 -0.265 0.408 1.00 0.00 C ATOM 73 C SER A 5 0.753 -0.399 1.808 1.00 0.00 C ATOM 74 O SER A 5 0.088 0.504 2.309 1.00 0.00 O ATOM 75 CB SER A 5 0.395 -0.901 -0.610 1.00 0.00 C ATOM 76 OG SER A 5 0.253 -2.286 -0.318 1.00 0.00 O ATOM 0 H SER A 5 2.672 -1.760 -0.216 1.00 0.00 H new ATOM 0 HA SER A 5 1.461 0.791 0.165 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.577 -0.409 -0.578 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.786 -0.768 -1.619 1.00 0.00 H new ATOM 0 HG SER A 5 -0.354 -2.697 -0.969 1.00 0.00 H new ATOM 82 N TYR A 6 1.013 -1.540 2.430 1.00 0.00 N ATOM 83 CA TYR A 6 0.527 -1.803 3.778 1.00 0.00 C ATOM 84 C TYR A 6 1.136 -0.815 4.770 1.00 0.00 C ATOM 85 O TYR A 6 0.451 -0.300 5.653 1.00 0.00 O ATOM 86 CB TYR A 6 0.891 -3.233 4.180 1.00 0.00 C ATOM 87 CG TYR A 6 0.472 -3.489 5.607 1.00 0.00 C ATOM 88 CD1 TYR A 6 -0.869 -3.757 5.905 1.00 0.00 C ATOM 89 CD2 TYR A 6 1.427 -3.467 6.630 1.00 0.00 C ATOM 90 CE1 TYR A 6 -1.257 -4.000 7.228 1.00 0.00 C ATOM 91 CE2 TYR A 6 1.040 -3.714 7.954 1.00 0.00 C ATOM 92 CZ TYR A 6 -0.301 -3.979 8.251 1.00 0.00 C ATOM 93 OH TYR A 6 -0.682 -4.224 9.556 1.00 0.00 O ATOM 0 H TYR A 6 1.558 -2.300 2.023 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.556 -1.683 3.792 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.400 -3.943 3.515 1.00 0.00 H new ATOM 0 HB3 TYR A 6 1.965 -3.387 4.074 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.604 -3.776 5.114 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.461 -3.260 6.399 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.292 -4.203 7.459 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.776 -3.700 8.744 1.00 0.00 H new ATOM 0 HH TYR A 6 0.103 -4.173 10.141 1.00 0.00 H new ATOM 103 N GLY A 7 2.436 -0.571 4.623 1.00 0.00 N ATOM 104 CA GLY A 7 3.145 0.342 5.514 1.00 0.00 C ATOM 105 C GLY A 7 2.866 1.804 5.171 1.00 0.00 C ATOM 106 O GLY A 7 3.410 2.709 5.806 1.00 0.00 O ATOM 0 H GLY A 7 3.018 -0.991 3.898 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.847 0.148 6.544 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.216 0.152 5.450 1.00 0.00 H new ATOM 110 N ALA A 8 2.020 2.036 4.174 1.00 0.00 N ATOM 111 CA ALA A 8 1.687 3.402 3.779 1.00 0.00 C ATOM 112 C ALA A 8 0.873 4.082 4.875 1.00 0.00 C ATOM 113 O ALA A 8 0.609 5.281 4.815 1.00 0.00 O ATOM 114 CB ALA A 8 0.884 3.402 2.478 1.00 0.00 C ATOM 0 H ALA A 8 1.557 1.308 3.630 1.00 0.00 H new ATOM 0 HA ALA A 8 2.617 3.950 3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.644 4.428 2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.473 2.938 1.687 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.039 2.840 2.620 1.00 0.00 H new ATOM 120 N GLY A 9 0.475 3.297 5.873 1.00 0.00 N ATOM 121 CA GLY A 9 -0.315 3.815 6.984 1.00 0.00 C ATOM 122 C GLY A 9 -0.095 2.969 8.232 1.00 0.00 C ATOM 123 O GLY A 9 -1.034 2.390 8.776 1.00 0.00 O ATOM 0 H GLY A 9 0.687 2.301 5.934 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.037 4.850 7.185 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.372 3.815 6.718 1.00 0.00 H new