USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.133 0.252 -0.246 1.00 13.43 N ATOM 2 CA GLY A 1 2.132 0.015 -1.270 1.00 64.54 C ATOM 3 C GLY A 1 1.802 -1.186 -2.135 1.00 52.54 C ATOM 4 O GLY A 1 1.647 -2.299 -1.633 1.00 12.42 O ATOM 0 H1 GLY A 1 1.404 1.083 0.318 1.00 13.43 H new ATOM 0 H2 GLY A 1 0.210 0.424 -0.694 1.00 13.43 H new ATOM 0 H3 GLY A 1 1.067 -0.581 0.374 1.00 13.43 H new ATOM 0 HA2 GLY A 1 2.219 0.900 -1.900 1.00 64.54 H new ATOM 0 HA3 GLY A 1 3.103 -0.137 -0.798 1.00 64.54 H new ATOM 8 N VAL A 2 1.692 -0.960 -3.441 1.00 13.12 N ATOM 9 CA VAL A 2 1.377 -2.031 -4.378 1.00 35.40 C ATOM 10 C VAL A 2 2.057 -1.803 -5.723 1.00 24.32 C ATOM 11 O VAL A 2 1.900 -0.749 -6.340 1.00 23.32 O ATOM 12 CB VAL A 2 -0.143 -2.155 -4.599 1.00 22.24 C ATOM 13 CG1 VAL A 2 -0.721 -0.836 -5.087 1.00 1.33 C ATOM 14 CG2 VAL A 2 -0.449 -3.276 -5.580 1.00 65.34 C ATOM 0 H VAL A 2 1.817 -0.045 -3.873 1.00 13.12 H new ATOM 0 HA VAL A 2 1.750 -2.956 -3.938 1.00 35.40 H new ATOM 0 HB VAL A 2 -0.612 -2.399 -3.646 1.00 22.24 H new ATOM 0 HG11 VAL A 2 -1.795 -0.943 -5.237 1.00 1.33 H new ATOM 0 HG12 VAL A 2 -0.534 -0.060 -4.345 1.00 1.33 H new ATOM 0 HG13 VAL A 2 -0.249 -0.558 -6.029 1.00 1.33 H new ATOM 0 HG21 VAL A 2 -1.527 -3.349 -5.724 1.00 65.34 H new ATOM 0 HG22 VAL A 2 0.031 -3.065 -6.535 1.00 65.34 H new ATOM 0 HG23 VAL A 2 -0.071 -4.219 -5.185 1.00 65.34 H new ATOM 24 N CYS A 3 2.814 -2.798 -6.173 1.00 25.33 N ATOM 25 CA CYS A 3 3.520 -2.708 -7.445 1.00 45.30 C ATOM 26 C CYS A 3 2.883 -3.623 -8.487 1.00 4.21 C ATOM 27 O CYS A 3 3.059 -4.841 -8.450 1.00 32.02 O ATOM 28 CB CYS A 3 4.995 -3.074 -7.261 1.00 75.25 C ATOM 29 SG CYS A 3 5.971 -1.810 -6.385 1.00 63.54 S ATOM 0 H CYS A 3 2.954 -3.677 -5.675 1.00 25.33 H new ATOM 0 HA CYS A 3 3.449 -1.680 -7.799 1.00 45.30 H new ATOM 0 HB2 CYS A 3 5.059 -4.013 -6.711 1.00 75.25 H new ATOM 0 HB3 CYS A 3 5.440 -3.247 -8.241 1.00 75.25 H new ATOM 0 HG CYS A 3 7.203 -2.211 -6.276 1.00 63.54 H new ATOM 34 N CYS A 4 2.143 -3.027 -9.416 1.00 24.00 N ATOM 35 CA CYS A 4 1.480 -3.786 -10.469 1.00 35.44 C ATOM 36 C CYS A 4 2.386 -3.934 -11.687 1.00 50.13 C ATOM 37 O CYS A 4 2.658 -2.963 -12.393 1.00 24.54 O ATOM 38 CB CYS A 4 0.171 -3.103 -10.872 1.00 5.01 C ATOM 39 SG CYS A 4 -1.143 -3.213 -9.615 1.00 40.34 S ATOM 0 H CYS A 4 1.988 -2.020 -9.461 1.00 24.00 H new ATOM 0 HA CYS A 4 1.259 -4.780 -10.081 1.00 35.44 H new ATOM 0 HB2 CYS A 4 0.371 -2.052 -11.082 1.00 5.01 H new ATOM 0 HB3 CYS A 4 -0.189 -3.550 -11.799 1.00 5.01 H new ATOM 44 N GLY A 5 2.850 -5.156 -11.928 1.00 62.44 N ATOM 45 CA GLY A 5 3.721 -5.409 -13.062 1.00 34.22 C ATOM 46 C GLY A 5 3.602 -6.829 -13.578 1.00 63.42 C ATOM 47 O GLY A 5 3.284 -7.748 -12.823 1.00 31.01 O ATOM 0 H GLY A 5 2.639 -5.976 -11.359 1.00 62.44 H new ATOM 0 HA2 GLY A 5 3.479 -4.712 -13.865 1.00 34.22 H new ATOM 0 HA3 GLY A 5 4.754 -5.216 -12.773 1.00 34.22 H new ATOM 51 N VAL A 6 3.858 -7.011 -14.870 1.00 33.00 N ATOM 52 CA VAL A 6 3.778 -8.330 -15.487 1.00 53.41 C ATOM 53 C VAL A 6 2.366 -8.897 -15.391 1.00 11.41 C ATOM 54 O VAL A 6 2.177 -10.110 -15.311 1.00 64.44 O ATOM 55 CB VAL A 6 4.761 -9.317 -14.831 1.00 45.24 C ATOM 56 CG1 VAL A 6 4.938 -10.552 -15.701 1.00 71.13 C ATOM 57 CG2 VAL A 6 6.100 -8.642 -14.572 1.00 53.41 C ATOM 0 H VAL A 6 4.123 -6.262 -15.509 1.00 33.00 H new ATOM 0 HA VAL A 6 4.046 -8.205 -16.536 1.00 53.41 H new ATOM 0 HB VAL A 6 4.347 -9.632 -13.873 1.00 45.24 H new ATOM 0 HG11 VAL A 6 5.636 -11.238 -15.221 1.00 71.13 H new ATOM 0 HG12 VAL A 6 3.975 -11.046 -15.831 1.00 71.13 H new ATOM 0 HG13 VAL A 6 5.330 -10.258 -16.675 1.00 71.13 H new ATOM 0 HG21 VAL A 6 6.783 -9.354 -14.108 1.00 53.41 H new ATOM 0 HG22 VAL A 6 6.522 -8.297 -15.516 1.00 53.41 H new ATOM 0 HG23 VAL A 6 5.956 -7.791 -13.906 1.00 53.41 H new ATOM 67 N SER A 7 1.376 -8.010 -15.399 1.00 50.42 N ATOM 68 CA SER A 7 -0.020 -8.421 -15.310 1.00 31.34 C ATOM 69 C SER A 7 -0.335 -8.976 -13.924 1.00 22.42 C ATOM 70 O SER A 7 -1.234 -9.802 -13.762 1.00 51.35 O ATOM 71 CB SER A 7 -0.333 -9.473 -16.376 1.00 12.32 C ATOM 72 OG SER A 7 0.135 -9.063 -17.649 1.00 23.20 O ATOM 0 H SER A 7 1.515 -7.002 -15.466 1.00 50.42 H new ATOM 0 HA SER A 7 -0.643 -7.543 -15.482 1.00 31.34 H new ATOM 0 HB2 SER A 7 0.130 -10.421 -16.103 1.00 12.32 H new ATOM 0 HB3 SER A 7 -1.409 -9.644 -16.418 1.00 12.32 H new ATOM 0 HG SER A 7 -0.075 -9.753 -18.313 1.00 23.20 H new ATOM 78 N PHE A 8 0.413 -8.517 -12.926 1.00 32.34 N ATOM 79 CA PHE A 8 0.215 -8.968 -11.553 1.00 5.32 C ATOM 80 C PHE A 8 0.827 -7.980 -10.563 1.00 70.22 C ATOM 81 O PHE A 8 1.935 -7.484 -10.768 1.00 41.11 O ATOM 82 CB PHE A 8 0.833 -10.354 -11.355 1.00 14.23 C ATOM 83 CG PHE A 8 2.263 -10.313 -10.899 1.00 22.51 C ATOM 84 CD1 PHE A 8 2.573 -10.132 -9.561 1.00 32.14 C ATOM 85 CD2 PHE A 8 3.298 -10.457 -11.809 1.00 23.54 C ATOM 86 CE1 PHE A 8 3.888 -10.094 -9.139 1.00 4.12 C ATOM 87 CE2 PHE A 8 4.616 -10.421 -11.393 1.00 11.54 C ATOM 88 CZ PHE A 8 4.911 -10.239 -10.056 1.00 21.54 C ATOM 0 H PHE A 8 1.161 -7.834 -13.042 1.00 32.34 H new ATOM 0 HA PHE A 8 -0.857 -9.026 -11.367 1.00 5.32 H new ATOM 0 HB2 PHE A 8 0.242 -10.905 -10.623 1.00 14.23 H new ATOM 0 HB3 PHE A 8 0.775 -10.906 -12.293 1.00 14.23 H new ATOM 0 HD1 PHE A 8 1.777 -10.019 -8.839 1.00 32.14 H new ATOM 0 HD2 PHE A 8 3.072 -10.599 -12.856 1.00 23.54 H new ATOM 0 HE1 PHE A 8 4.116 -9.951 -8.093 1.00 4.12 H new ATOM 0 HE2 PHE A 8 5.414 -10.535 -12.112 1.00 11.54 H new ATOM 0 HZ PHE A 8 5.940 -10.210 -9.728 1.00 21.54 H new ATOM 98 N CYS A 9 0.096 -7.699 -9.489 1.00 65.14 N ATOM 99 CA CYS A 9 0.564 -6.771 -8.467 1.00 43.33 C ATOM 100 C CYS A 9 1.085 -7.523 -7.246 1.00 35.20 C ATOM 101 O CYS A 9 0.609 -8.613 -6.926 1.00 15.54 O ATOM 102 CB CYS A 9 -0.564 -5.824 -8.054 1.00 50.41 C ATOM 103 SG CYS A 9 -1.551 -5.190 -9.448 1.00 41.20 S ATOM 0 H CYS A 9 -0.823 -8.101 -9.304 1.00 65.14 H new ATOM 0 HA CYS A 9 1.383 -6.188 -8.889 1.00 43.33 H new ATOM 0 HB2 CYS A 9 -1.226 -6.344 -7.361 1.00 50.41 H new ATOM 0 HB3 CYS A 9 -0.136 -4.980 -7.513 1.00 50.41 H new ATOM 108 N TYR A 10 2.064 -6.934 -6.568 1.00 74.44 N ATOM 109 CA TYR A 10 2.650 -7.549 -5.384 1.00 24.43 C ATOM 110 C TYR A 10 2.874 -6.514 -4.286 1.00 53.51 C ATOM 111 O TYR A 10 3.076 -5.328 -4.548 1.00 12.42 O ATOM 112 CB TYR A 10 3.975 -8.227 -5.738 1.00 42.11 C ATOM 113 CG TYR A 10 4.923 -7.337 -6.509 1.00 4.40 C ATOM 114 CD1 TYR A 10 4.771 -7.146 -7.877 1.00 21.11 C ATOM 115 CD2 TYR A 10 5.972 -6.687 -5.870 1.00 1.30 C ATOM 116 CE1 TYR A 10 5.635 -6.334 -8.586 1.00 24.13 C ATOM 117 CE2 TYR A 10 6.840 -5.872 -6.570 1.00 42.23 C ATOM 118 CZ TYR A 10 6.668 -5.699 -7.928 1.00 11.21 C ATOM 119 OH TYR A 10 7.531 -4.889 -8.629 1.00 44.04 O ATOM 0 H TYR A 10 2.468 -6.032 -6.818 1.00 74.44 H new ATOM 0 HA TYR A 10 1.952 -8.300 -5.014 1.00 24.43 H new ATOM 0 HB2 TYR A 10 4.463 -8.554 -4.820 1.00 42.11 H new ATOM 0 HB3 TYR A 10 3.770 -9.121 -6.326 1.00 42.11 H new ATOM 0 HD1 TYR A 10 3.963 -7.641 -8.395 1.00 21.11 H new ATOM 0 HD2 TYR A 10 6.111 -6.821 -4.807 1.00 1.30 H new ATOM 0 HE1 TYR A 10 5.503 -6.197 -9.649 1.00 24.13 H new ATOM 0 HE2 TYR A 10 7.649 -5.373 -6.057 1.00 42.23 H new ATOM 0 HH TYR A 10 8.200 -4.517 -8.017 1.00 44.04 H new