USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=4 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+ 139:sc= 0.0183 (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 1.349 -0.026 0.035 1.00 30.12 N ATOM 2 CA GLY A 1 2.024 0.023 -1.248 1.00 62.34 C ATOM 3 C GLY A 1 1.711 -1.182 -2.114 1.00 43.53 C ATOM 4 O GLY A 1 1.545 -2.292 -1.609 1.00 53.14 O ATOM 0 H1 GLY A 1 1.998 0.297 0.781 1.00 30.12 H new ATOM 0 H2 GLY A 1 0.513 0.592 0.011 1.00 30.12 H new ATOM 0 H3 GLY A 1 1.051 -1.003 0.234 1.00 30.12 H new ATOM 0 HA2 GLY A 1 1.731 0.931 -1.775 1.00 62.34 H new ATOM 0 HA3 GLY A 1 3.100 0.081 -1.087 1.00 62.34 H new ATOM 8 N VAL A 2 1.629 -0.962 -3.423 1.00 24.42 N ATOM 9 CA VAL A 2 1.334 -2.038 -4.361 1.00 74.41 C ATOM 10 C VAL A 2 2.023 -1.805 -5.700 1.00 45.14 C ATOM 11 O VAL A 2 1.873 -0.747 -6.313 1.00 33.31 O ATOM 12 CB VAL A 2 -0.182 -2.179 -4.595 1.00 14.45 C ATOM 13 CG1 VAL A 2 -0.766 -0.873 -5.114 1.00 22.41 C ATOM 14 CG2 VAL A 2 -0.469 -3.321 -5.557 1.00 54.12 C ATOM 0 H VAL A 2 1.763 -0.049 -3.857 1.00 24.42 H new ATOM 0 HA VAL A 2 1.713 -2.958 -3.916 1.00 74.41 H new ATOM 0 HB VAL A 2 -0.659 -2.409 -3.642 1.00 14.45 H new ATOM 0 HG11 VAL A 2 -1.838 -0.992 -5.273 1.00 22.41 H new ATOM 0 HG12 VAL A 2 -0.593 -0.082 -4.384 1.00 22.41 H new ATOM 0 HG13 VAL A 2 -0.286 -0.609 -6.056 1.00 22.41 H new ATOM 0 HG21 VAL A 2 -1.545 -3.406 -5.710 1.00 54.12 H new ATOM 0 HG22 VAL A 2 0.019 -3.124 -6.511 1.00 54.12 H new ATOM 0 HG23 VAL A 2 -0.087 -4.253 -5.140 1.00 54.12 H new ATOM 24 N CYS A 3 2.781 -2.799 -6.151 1.00 20.32 N ATOM 25 CA CYS A 3 3.495 -2.704 -7.418 1.00 42.21 C ATOM 26 C CYS A 3 2.866 -3.616 -8.467 1.00 63.41 C ATOM 27 O CYS A 3 3.043 -4.835 -8.433 1.00 1.53 O ATOM 28 CB CYS A 3 4.969 -3.069 -7.226 1.00 55.21 C ATOM 29 SG CYS A 3 5.938 -1.806 -6.340 1.00 32.53 S ATOM 0 H CYS A 3 2.916 -3.681 -5.657 1.00 20.32 H new ATOM 0 HA CYS A 3 3.426 -1.674 -7.769 1.00 42.21 H new ATOM 0 HB2 CYS A 3 5.031 -4.010 -6.679 1.00 55.21 H new ATOM 0 HB3 CYS A 3 5.421 -3.239 -8.203 1.00 55.21 H new ATOM 0 HG CYS A 3 7.170 -2.206 -6.225 1.00 32.53 H new ATOM 34 N CYS A 4 2.131 -3.019 -9.399 1.00 45.31 N ATOM 35 CA CYS A 4 1.476 -3.776 -10.458 1.00 54.34 C ATOM 36 C CYS A 4 2.390 -3.918 -11.672 1.00 1.04 C ATOM 37 O CYS A 4 2.665 -2.945 -12.372 1.00 45.12 O ATOM 38 CB CYS A 4 0.169 -3.093 -10.868 1.00 2.10 C ATOM 39 SG CYS A 4 -1.153 -3.209 -9.621 1.00 34.04 S ATOM 0 H CYS A 4 1.974 -2.012 -9.442 1.00 45.31 H new ATOM 0 HA CYS A 4 1.254 -4.772 -10.074 1.00 54.34 H new ATOM 0 HB2 CYS A 4 0.370 -2.041 -11.072 1.00 2.10 H new ATOM 0 HB3 CYS A 4 -0.184 -3.537 -11.799 1.00 2.10 H new ATOM 44 N GLY A 5 2.858 -5.139 -11.914 1.00 11.15 N ATOM 45 CA GLY A 5 3.736 -5.387 -13.042 1.00 0.20 C ATOM 46 C GLY A 5 3.623 -6.806 -13.564 1.00 4.44 C ATOM 47 O GLY A 5 3.301 -7.727 -12.813 1.00 64.03 O ATOM 0 H GLY A 5 2.644 -5.961 -11.349 1.00 11.15 H new ATOM 0 HA2 GLY A 5 3.498 -4.688 -13.844 1.00 0.20 H new ATOM 0 HA3 GLY A 5 4.767 -5.193 -12.746 1.00 0.20 H new ATOM 51 N VAL A 6 3.888 -6.983 -14.854 1.00 55.33 N ATOM 52 CA VAL A 6 3.814 -8.299 -15.476 1.00 74.51 C ATOM 53 C VAL A 6 2.402 -8.869 -15.391 1.00 50.10 C ATOM 54 O VAL A 6 2.215 -10.083 -15.317 1.00 31.35 O ATOM 55 CB VAL A 6 4.794 -9.287 -14.817 1.00 24.31 C ATOM 56 CG1 VAL A 6 4.978 -10.520 -15.689 1.00 43.33 C ATOM 57 CG2 VAL A 6 6.130 -8.611 -14.547 1.00 0.02 C ATOM 0 H VAL A 6 4.156 -6.231 -15.489 1.00 55.33 H new ATOM 0 HA VAL A 6 4.088 -8.170 -16.523 1.00 74.51 H new ATOM 0 HB VAL A 6 4.374 -9.606 -13.863 1.00 24.31 H new ATOM 0 HG11 VAL A 6 5.674 -11.206 -15.207 1.00 43.33 H new ATOM 0 HG12 VAL A 6 4.017 -11.015 -15.827 1.00 43.33 H new ATOM 0 HG13 VAL A 6 5.375 -10.223 -16.660 1.00 43.33 H new ATOM 0 HG21 VAL A 6 6.811 -9.324 -14.081 1.00 0.02 H new ATOM 0 HG22 VAL A 6 6.558 -8.262 -15.487 1.00 0.02 H new ATOM 0 HG23 VAL A 6 5.980 -7.763 -13.879 1.00 0.02 H new ATOM 67 N SER A 7 1.411 -7.983 -15.403 1.00 72.31 N ATOM 68 CA SER A 7 0.015 -8.397 -15.324 1.00 72.30 C ATOM 69 C SER A 7 -0.308 -8.957 -13.942 1.00 72.31 C ATOM 70 O SER A 7 -1.207 -9.784 -13.789 1.00 74.43 O ATOM 71 CB SER A 7 -0.290 -9.446 -16.396 1.00 4.14 C ATOM 72 OG SER A 7 0.187 -9.032 -17.664 1.00 54.34 O ATOM 0 H SER A 7 1.549 -6.974 -15.467 1.00 72.31 H new ATOM 0 HA SER A 7 -0.609 -7.520 -15.497 1.00 72.30 H new ATOM 0 HB2 SER A 7 0.171 -10.395 -16.122 1.00 4.14 H new ATOM 0 HB3 SER A 7 -1.365 -9.617 -16.446 1.00 4.14 H new ATOM 0 HG SER A 7 -0.018 -9.720 -18.331 1.00 54.34 H new ATOM 78 N PHE A 8 0.432 -8.500 -12.938 1.00 21.34 N ATOM 79 CA PHE A 8 0.226 -8.955 -11.568 1.00 24.45 C ATOM 80 C PHE A 8 0.830 -7.970 -10.571 1.00 31.22 C ATOM 81 O PHE A 8 1.939 -7.472 -10.767 1.00 14.41 O ATOM 82 CB PHE A 8 0.844 -10.341 -11.370 1.00 21.23 C ATOM 83 CG PHE A 8 2.272 -10.300 -10.904 1.00 74.44 C ATOM 84 CD1 PHE A 8 2.572 -10.123 -9.563 1.00 60.04 C ATOM 85 CD2 PHE A 8 3.313 -10.440 -11.808 1.00 11.24 C ATOM 86 CE1 PHE A 8 3.885 -10.084 -9.133 1.00 33.32 C ATOM 87 CE2 PHE A 8 4.628 -10.402 -11.383 1.00 33.42 C ATOM 88 CZ PHE A 8 4.914 -10.225 -10.043 1.00 72.43 C ATOM 0 H PHE A 8 1.180 -7.815 -13.047 1.00 21.34 H new ATOM 0 HA PHE A 8 -0.848 -9.014 -11.389 1.00 24.45 H new ATOM 0 HB2 PHE A 8 0.249 -10.895 -10.644 1.00 21.23 H new ATOM 0 HB3 PHE A 8 0.793 -10.891 -12.310 1.00 21.23 H new ATOM 0 HD1 PHE A 8 1.772 -10.014 -8.846 1.00 60.04 H new ATOM 0 HD2 PHE A 8 3.095 -10.580 -12.856 1.00 11.24 H new ATOM 0 HE1 PHE A 8 4.106 -9.943 -8.085 1.00 33.32 H new ATOM 0 HE2 PHE A 8 5.431 -10.511 -12.097 1.00 33.42 H new ATOM 0 HZ PHE A 8 5.940 -10.197 -9.708 1.00 72.43 H new ATOM 98 N CYS A 9 0.092 -7.694 -9.501 1.00 0.41 N ATOM 99 CA CYS A 9 0.552 -6.768 -8.473 1.00 13.32 C ATOM 100 C CYS A 9 1.065 -7.523 -7.251 1.00 21.45 C ATOM 101 O CYS A 9 0.589 -8.615 -6.937 1.00 50.30 O ATOM 102 CB CYS A 9 -0.581 -5.824 -8.064 1.00 3.31 C ATOM 103 SG CYS A 9 -1.559 -5.187 -9.462 1.00 54.12 S ATOM 0 H CYS A 9 -0.827 -8.099 -9.323 1.00 0.41 H new ATOM 0 HA CYS A 9 1.373 -6.183 -8.887 1.00 13.32 H new ATOM 0 HB2 CYS A 9 -1.246 -6.348 -7.378 1.00 3.31 H new ATOM 0 HB3 CYS A 9 -0.158 -4.982 -7.517 1.00 3.31 H new ATOM 108 N TYR A 10 2.039 -6.935 -6.564 1.00 74.24 N ATOM 109 CA TYR A 10 2.618 -7.553 -5.378 1.00 25.12 C ATOM 110 C TYR A 10 2.833 -6.520 -4.276 1.00 24.34 C ATOM 111 O TYR A 10 3.036 -5.333 -4.532 1.00 72.33 O ATOM 112 CB TYR A 10 3.946 -8.228 -5.726 1.00 4.22 C ATOM 113 CG TYR A 10 4.899 -7.334 -6.488 1.00 14.35 C ATOM 114 CD1 TYR A 10 4.755 -7.139 -7.856 1.00 20.21 C ATOM 115 CD2 TYR A 10 5.942 -6.685 -5.840 1.00 0.54 C ATOM 116 CE1 TYR A 10 5.623 -6.324 -8.556 1.00 51.23 C ATOM 117 CE2 TYR A 10 6.814 -5.866 -6.532 1.00 33.24 C ATOM 118 CZ TYR A 10 6.650 -5.689 -7.890 1.00 22.23 C ATOM 119 OH TYR A 10 7.517 -4.876 -8.583 1.00 23.01 O ATOM 0 H TYR A 10 2.444 -6.031 -6.809 1.00 74.24 H new ATOM 0 HA TYR A 10 1.920 -8.306 -5.014 1.00 25.12 H new ATOM 0 HB2 TYR A 10 4.428 -8.558 -4.806 1.00 4.22 H new ATOM 0 HB3 TYR A 10 3.746 -9.120 -6.319 1.00 4.22 H new ATOM 0 HD1 TYR A 10 3.951 -7.633 -8.381 1.00 20.21 H new ATOM 0 HD2 TYR A 10 6.074 -6.823 -4.777 1.00 0.54 H new ATOM 0 HE1 TYR A 10 5.498 -6.185 -9.620 1.00 51.23 H new ATOM 0 HE2 TYR A 10 7.619 -5.368 -6.013 1.00 33.24 H new ATOM 0 HH TYR A 10 8.182 -4.505 -7.966 1.00 23.01 H new