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 1.476 -0.046 -0.045 1.00 43.33 N ATOM 2 CA GLY A 1 2.262 -0.053 -1.265 1.00 64.12 C ATOM 3 C GLY A 1 1.953 -1.246 -2.147 1.00 72.32 C ATOM 4 O GLY A 1 1.992 -2.390 -1.693 1.00 50.03 O ATOM 0 H1 GLY A 1 1.724 0.789 0.523 1.00 43.33 H new ATOM 0 H2 GLY A 1 0.464 -0.014 -0.284 1.00 43.33 H new ATOM 0 H3 GLY A 1 1.675 -0.908 0.501 1.00 43.33 H new ATOM 0 HA2 GLY A 1 2.072 0.865 -1.821 1.00 64.12 H new ATOM 0 HA3 GLY A 1 3.322 -0.058 -1.011 1.00 64.12 H new ATOM 8 N VAL A 2 1.642 -0.981 -3.412 1.00 42.41 N ATOM 9 CA VAL A 2 1.324 -2.041 -4.360 1.00 72.42 C ATOM 10 C VAL A 2 2.012 -1.806 -5.700 1.00 41.00 C ATOM 11 O VAL A 2 1.862 -0.747 -6.310 1.00 53.02 O ATOM 12 CB VAL A 2 -0.195 -2.153 -4.589 1.00 14.25 C ATOM 13 CG1 VAL A 2 -0.764 -0.822 -5.058 1.00 21.30 C ATOM 14 CG2 VAL A 2 -0.504 -3.257 -5.589 1.00 1.52 C ATOM 0 H VAL A 2 1.604 -0.040 -3.804 1.00 42.41 H new ATOM 0 HA VAL A 2 1.689 -2.972 -3.926 1.00 72.42 H new ATOM 0 HB VAL A 2 -0.669 -2.410 -3.642 1.00 14.25 H new ATOM 0 HG11 VAL A 2 -1.838 -0.920 -5.215 1.00 21.30 H new ATOM 0 HG12 VAL A 2 -0.576 -0.059 -4.302 1.00 21.30 H new ATOM 0 HG13 VAL A 2 -0.286 -0.531 -5.994 1.00 21.30 H new ATOM 0 HG21 VAL A 2 -1.582 -3.322 -5.738 1.00 1.52 H new ATOM 0 HG22 VAL A 2 -0.019 -3.034 -6.539 1.00 1.52 H new ATOM 0 HG23 VAL A 2 -0.133 -4.208 -5.207 1.00 1.52 H new ATOM 24 N CYS A 3 2.768 -2.800 -6.153 1.00 71.35 N ATOM 25 CA CYS A 3 3.480 -2.703 -7.422 1.00 24.04 C ATOM 26 C CYS A 3 2.852 -3.616 -8.470 1.00 55.13 C ATOM 27 O CYS A 3 3.030 -4.834 -8.437 1.00 11.13 O ATOM 28 CB CYS A 3 4.954 -3.066 -7.232 1.00 24.05 C ATOM 29 SG CYS A 3 5.923 -1.803 -6.346 1.00 0.23 S ATOM 0 H CYS A 3 2.904 -3.683 -5.660 1.00 71.35 H new ATOM 0 HA CYS A 3 3.408 -1.673 -7.773 1.00 24.04 H new ATOM 0 HB2 CYS A 3 5.018 -4.007 -6.686 1.00 24.05 H new ATOM 0 HB3 CYS A 3 5.405 -3.234 -8.210 1.00 24.05 H new ATOM 0 HG CYS A 3 7.155 -2.202 -6.233 1.00 0.23 H new ATOM 34 N CYS A 4 2.115 -3.019 -9.401 1.00 50.23 N ATOM 35 CA CYS A 4 1.459 -3.776 -10.460 1.00 71.12 C ATOM 36 C CYS A 4 2.372 -3.917 -11.675 1.00 4.45 C ATOM 37 O CYS A 4 2.646 -2.943 -12.375 1.00 53.10 O ATOM 38 CB CYS A 4 0.151 -3.095 -10.868 1.00 42.32 C ATOM 39 SG CYS A 4 -1.170 -3.213 -9.620 1.00 21.05 S ATOM 0 H CYS A 4 1.957 -2.012 -9.443 1.00 50.23 H new ATOM 0 HA CYS A 4 1.238 -4.772 -10.076 1.00 71.12 H new ATOM 0 HB2 CYS A 4 0.350 -2.043 -11.072 1.00 42.32 H new ATOM 0 HB3 CYS A 4 -0.202 -3.539 -11.799 1.00 42.32 H new ATOM 44 N GLY A 5 2.842 -5.137 -11.917 1.00 54.14 N ATOM 45 CA GLY A 5 3.719 -5.383 -13.047 1.00 32.11 C ATOM 46 C GLY A 5 3.608 -6.802 -13.569 1.00 14.21 C ATOM 47 O GLY A 5 3.288 -7.724 -12.819 1.00 13.04 O ATOM 0 H GLY A 5 2.631 -5.959 -11.351 1.00 54.14 H new ATOM 0 HA2 GLY A 5 3.478 -4.684 -13.848 1.00 32.11 H new ATOM 0 HA3 GLY A 5 4.750 -5.187 -12.752 1.00 32.11 H new ATOM 51 N VAL A 6 3.871 -6.978 -14.860 1.00 35.11 N ATOM 52 CA VAL A 6 3.798 -8.295 -15.482 1.00 53.32 C ATOM 53 C VAL A 6 2.387 -8.866 -15.396 1.00 11.01 C ATOM 54 O VAL A 6 2.201 -10.081 -15.322 1.00 5.42 O ATOM 55 CB VAL A 6 4.780 -9.281 -14.824 1.00 65.54 C ATOM 56 CG1 VAL A 6 4.965 -10.513 -15.697 1.00 60.34 C ATOM 57 CG2 VAL A 6 6.115 -8.604 -14.555 1.00 45.45 C ATOM 0 H VAL A 6 4.136 -6.225 -15.495 1.00 35.11 H new ATOM 0 HA VAL A 6 4.071 -8.166 -16.529 1.00 53.32 H new ATOM 0 HB VAL A 6 4.362 -9.600 -13.870 1.00 65.54 H new ATOM 0 HG11 VAL A 6 5.662 -11.199 -15.216 1.00 60.34 H new ATOM 0 HG12 VAL A 6 4.004 -11.009 -15.834 1.00 60.34 H new ATOM 0 HG13 VAL A 6 5.361 -10.215 -16.668 1.00 60.34 H new ATOM 0 HG21 VAL A 6 6.797 -9.316 -14.090 1.00 45.45 H new ATOM 0 HG22 VAL A 6 6.542 -8.254 -15.495 1.00 45.45 H new ATOM 0 HG23 VAL A 6 5.965 -7.756 -13.887 1.00 45.45 H new ATOM 67 N SER A 7 1.395 -7.982 -15.407 1.00 14.33 N ATOM 68 CA SER A 7 -0.001 -8.398 -15.326 1.00 42.43 C ATOM 69 C SER A 7 -0.322 -8.959 -13.944 1.00 43.43 C ATOM 70 O SER A 7 -1.220 -9.787 -13.791 1.00 2.30 O ATOM 71 CB SER A 7 -0.305 -9.446 -16.398 1.00 60.11 C ATOM 72 OG SER A 7 0.170 -9.031 -17.667 1.00 55.21 O ATOM 0 H SER A 7 1.531 -6.973 -15.471 1.00 14.33 H new ATOM 0 HA SER A 7 -0.626 -7.522 -15.497 1.00 42.43 H new ATOM 0 HB2 SER A 7 0.158 -10.394 -16.125 1.00 60.11 H new ATOM 0 HB3 SER A 7 -1.380 -9.619 -16.447 1.00 60.11 H new ATOM 0 HG SER A 7 -0.035 -9.719 -18.334 1.00 55.21 H new ATOM 78 N PHE A 8 0.419 -8.501 -12.940 1.00 62.24 N ATOM 79 CA PHE A 8 0.215 -8.957 -11.570 1.00 65.23 C ATOM 80 C PHE A 8 0.819 -7.972 -10.574 1.00 13.42 C ATOM 81 O PHE A 8 1.927 -7.472 -10.771 1.00 14.43 O ATOM 82 CB PHE A 8 0.835 -10.342 -11.374 1.00 22.32 C ATOM 83 CG PHE A 8 2.263 -10.300 -10.910 1.00 1.31 C ATOM 84 CD1 PHE A 8 2.565 -10.123 -9.569 1.00 52.41 C ATOM 85 CD2 PHE A 8 3.304 -10.437 -11.814 1.00 73.43 C ATOM 86 CE1 PHE A 8 3.878 -10.082 -9.140 1.00 32.41 C ATOM 87 CE2 PHE A 8 4.619 -10.398 -11.391 1.00 32.42 C ATOM 88 CZ PHE A 8 4.906 -10.222 -10.052 1.00 1.45 C ATOM 0 H PHE A 8 1.166 -7.815 -13.049 1.00 62.24 H new ATOM 0 HA PHE A 8 -0.858 -9.018 -11.389 1.00 65.23 H new ATOM 0 HB2 PHE A 8 0.242 -10.897 -10.648 1.00 22.32 H new ATOM 0 HB3 PHE A 8 0.783 -10.891 -12.314 1.00 22.32 H new ATOM 0 HD1 PHE A 8 1.765 -10.016 -8.851 1.00 52.41 H new ATOM 0 HD2 PHE A 8 3.085 -10.576 -12.862 1.00 73.43 H new ATOM 0 HE1 PHE A 8 4.100 -9.941 -8.093 1.00 32.41 H new ATOM 0 HE2 PHE A 8 5.421 -10.505 -12.107 1.00 32.42 H new ATOM 0 HZ PHE A 8 5.933 -10.194 -9.718 1.00 1.45 H new ATOM 98 N CYS A 9 0.082 -7.696 -9.503 1.00 75.40 N ATOM 99 CA CYS A 9 0.541 -6.770 -8.475 1.00 60.41 C ATOM 100 C CYS A 9 1.057 -7.526 -7.254 1.00 15.15 C ATOM 101 O CYS A 9 0.581 -8.618 -6.940 1.00 4.55 O ATOM 102 CB CYS A 9 -0.592 -5.828 -8.065 1.00 11.23 C ATOM 103 SG CYS A 9 -1.573 -5.192 -9.462 1.00 1.21 S ATOM 0 H CYS A 9 -0.837 -8.101 -9.325 1.00 75.40 H new ATOM 0 HA CYS A 9 1.360 -6.182 -8.889 1.00 60.41 H new ATOM 0 HB2 CYS A 9 -1.256 -6.353 -7.378 1.00 11.23 H new ATOM 0 HB3 CYS A 9 -0.169 -4.985 -7.518 1.00 11.23 H new ATOM 108 N TYR A 10 2.031 -6.937 -6.569 1.00 35.24 N ATOM 109 CA TYR A 10 2.612 -7.555 -5.383 1.00 4.11 C ATOM 110 C TYR A 10 2.827 -6.522 -4.280 1.00 74.43 C ATOM 111 O TYR A 10 3.027 -5.335 -4.536 1.00 53.15 O ATOM 112 CB TYR A 10 3.941 -8.227 -5.732 1.00 70.43 C ATOM 113 CG TYR A 10 4.891 -7.332 -6.495 1.00 11.31 C ATOM 114 CD1 TYR A 10 4.745 -7.137 -7.863 1.00 5.41 C ATOM 115 CD2 TYR A 10 5.934 -6.681 -5.848 1.00 23.31 C ATOM 116 CE1 TYR A 10 5.611 -6.320 -8.564 1.00 43.21 C ATOM 117 CE2 TYR A 10 6.804 -5.861 -6.541 1.00 31.44 C ATOM 118 CZ TYR A 10 6.639 -5.684 -7.898 1.00 75.04 C ATOM 119 OH TYR A 10 7.504 -4.869 -8.592 1.00 74.33 O ATOM 0 H TYR A 10 2.435 -6.033 -6.814 1.00 35.24 H new ATOM 0 HA TYR A 10 1.915 -8.309 -5.019 1.00 4.11 H new ATOM 0 HB2 TYR A 10 4.425 -8.556 -4.812 1.00 70.43 H new ATOM 0 HB3 TYR A 10 3.742 -9.120 -6.324 1.00 70.43 H new ATOM 0 HD1 TYR A 10 3.941 -7.632 -8.387 1.00 5.41 H new ATOM 0 HD2 TYR A 10 6.067 -6.818 -4.785 1.00 23.31 H new ATOM 0 HE1 TYR A 10 5.484 -6.180 -9.627 1.00 43.21 H new ATOM 0 HE2 TYR A 10 7.609 -5.362 -6.022 1.00 31.44 H new ATOM 0 HH TYR A 10 8.169 -4.498 -7.976 1.00 74.33 H new