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 1.121 0.317 -0.338 1.00 43.53 N ATOM 2 CA GLY A 1 2.191 0.013 -1.270 1.00 60.34 C ATOM 3 C GLY A 1 1.880 -1.192 -2.136 1.00 52.14 C ATOM 4 O GLY A 1 1.823 -2.320 -1.646 1.00 52.24 O ATOM 0 H1 GLY A 1 1.381 1.148 0.231 1.00 43.53 H new ATOM 0 H2 GLY A 1 0.248 0.518 -0.866 1.00 43.53 H new ATOM 0 H3 GLY A 1 0.966 -0.497 0.290 1.00 43.53 H new ATOM 0 HA2 GLY A 1 2.370 0.879 -1.908 1.00 60.34 H new ATOM 0 HA3 GLY A 1 3.111 -0.170 -0.715 1.00 60.34 H new ATOM 8 N VAL A 2 1.676 -0.953 -3.428 1.00 61.41 N ATOM 9 CA VAL A 2 1.368 -2.028 -4.365 1.00 2.34 C ATOM 10 C VAL A 2 2.050 -1.797 -5.709 1.00 32.34 C ATOM 11 O VAL A 2 1.896 -0.741 -6.323 1.00 35.14 O ATOM 12 CB VAL A 2 -0.150 -2.160 -4.587 1.00 71.04 C ATOM 13 CG1 VAL A 2 -0.736 -0.843 -5.072 1.00 43.52 C ATOM 14 CG2 VAL A 2 -0.448 -3.280 -5.573 1.00 1.02 C ATOM 0 H VAL A 2 1.718 -0.025 -3.850 1.00 61.41 H new ATOM 0 HA VAL A 2 1.745 -2.951 -3.924 1.00 2.34 H new ATOM 0 HB VAL A 2 -0.618 -2.410 -3.635 1.00 71.04 H new ATOM 0 HG11 VAL A 2 -1.810 -0.956 -5.223 1.00 43.52 H new ATOM 0 HG12 VAL A 2 -0.554 -0.068 -4.328 1.00 43.52 H new ATOM 0 HG13 VAL A 2 -0.265 -0.560 -6.013 1.00 43.52 H new ATOM 0 HG21 VAL A 2 -1.525 -3.360 -5.718 1.00 1.02 H new ATOM 0 HG22 VAL A 2 0.032 -3.062 -6.527 1.00 1.02 H new ATOM 0 HG23 VAL A 2 -0.064 -4.222 -5.181 1.00 1.02 H new ATOM 24 N CYS A 3 2.804 -2.793 -6.161 1.00 45.14 N ATOM 25 CA CYS A 3 3.511 -2.700 -7.433 1.00 72.44 C ATOM 26 C CYS A 3 2.875 -3.615 -8.477 1.00 13.44 C ATOM 27 O CYS A 3 3.051 -4.833 -8.441 1.00 11.21 O ATOM 28 CB CYS A 3 4.985 -3.066 -7.250 1.00 20.13 C ATOM 29 SG CYS A 3 5.961 -1.803 -6.371 1.00 74.05 S ATOM 0 H CYS A 3 2.941 -3.674 -5.666 1.00 45.14 H new ATOM 0 HA CYS A 3 3.440 -1.671 -7.785 1.00 72.44 H new ATOM 0 HB2 CYS A 3 5.050 -4.006 -6.702 1.00 20.13 H new ATOM 0 HB3 CYS A 3 5.430 -3.237 -8.230 1.00 20.13 H new ATOM 0 HG CYS A 3 7.193 -2.204 -6.263 1.00 74.05 H new ATOM 34 N CYS A 4 2.135 -3.018 -9.405 1.00 74.22 N ATOM 35 CA CYS A 4 1.472 -3.777 -10.459 1.00 14.21 C ATOM 36 C CYS A 4 2.379 -3.922 -11.677 1.00 75.15 C ATOM 37 O CYS A 4 2.650 -2.951 -12.382 1.00 4.34 O ATOM 38 CB CYS A 4 0.163 -3.094 -10.862 1.00 2.32 C ATOM 39 SG CYS A 4 -1.152 -3.206 -9.606 1.00 24.01 S ATOM 0 H CYS A 4 1.979 -2.011 -9.449 1.00 74.22 H new ATOM 0 HA CYS A 4 1.251 -4.772 -10.072 1.00 14.21 H new ATOM 0 HB2 CYS A 4 0.363 -2.043 -11.070 1.00 2.32 H new ATOM 0 HB3 CYS A 4 -0.196 -3.540 -11.789 1.00 2.32 H new ATOM 44 N GLY A 5 2.844 -5.144 -11.920 1.00 33.01 N ATOM 45 CA GLY A 5 3.715 -5.395 -13.053 1.00 54.23 C ATOM 46 C GLY A 5 3.598 -6.814 -13.571 1.00 75.55 C ATOM 47 O GLY A 5 3.279 -7.734 -12.817 1.00 64.24 O ATOM 0 H GLY A 5 2.633 -5.965 -11.352 1.00 33.01 H new ATOM 0 HA2 GLY A 5 3.473 -4.698 -13.855 1.00 54.23 H new ATOM 0 HA3 GLY A 5 4.748 -5.201 -12.763 1.00 54.23 H new ATOM 51 N VAL A 6 3.854 -6.994 -14.863 1.00 74.34 N ATOM 52 CA VAL A 6 3.775 -8.312 -15.482 1.00 73.22 C ATOM 53 C VAL A 6 2.363 -8.880 -15.387 1.00 62.33 C ATOM 54 O VAL A 6 2.176 -10.094 -15.309 1.00 75.33 O ATOM 55 CB VAL A 6 4.759 -9.300 -14.827 1.00 52.43 C ATOM 56 CG1 VAL A 6 4.936 -10.534 -15.699 1.00 4.35 C ATOM 57 CG2 VAL A 6 6.097 -8.624 -14.567 1.00 14.14 C ATOM 0 H VAL A 6 4.118 -6.244 -15.501 1.00 74.34 H new ATOM 0 HA VAL A 6 4.043 -8.186 -16.531 1.00 73.22 H new ATOM 0 HB VAL A 6 4.346 -9.618 -13.870 1.00 52.43 H new ATOM 0 HG11 VAL A 6 5.634 -11.221 -15.220 1.00 4.35 H new ATOM 0 HG12 VAL A 6 3.973 -11.028 -15.830 1.00 4.35 H new ATOM 0 HG13 VAL A 6 5.327 -10.239 -16.672 1.00 4.35 H new ATOM 0 HG21 VAL A 6 6.780 -9.336 -14.104 1.00 14.14 H new ATOM 0 HG22 VAL A 6 6.519 -8.277 -15.510 1.00 14.14 H new ATOM 0 HG23 VAL A 6 5.952 -7.774 -13.900 1.00 14.14 H new ATOM 67 N SER A 7 1.373 -7.994 -15.395 1.00 13.11 N ATOM 68 CA SER A 7 -0.023 -8.407 -15.306 1.00 51.53 C ATOM 69 C SER A 7 -0.338 -8.963 -13.921 1.00 70.53 C ATOM 70 O SER A 7 -1.237 -9.789 -13.761 1.00 61.53 O ATOM 71 CB SER A 7 -0.335 -9.457 -16.374 1.00 11.01 C ATOM 72 OG SER A 7 0.134 -9.046 -17.646 1.00 53.34 O ATOM 0 H SER A 7 1.511 -6.986 -15.462 1.00 13.11 H new ATOM 0 HA SER A 7 -0.648 -7.530 -15.476 1.00 51.53 H new ATOM 0 HB2 SER A 7 0.127 -10.406 -16.102 1.00 11.01 H new ATOM 0 HB3 SER A 7 -1.411 -9.628 -16.417 1.00 11.01 H new ATOM 0 HG SER A 7 -0.076 -9.735 -18.310 1.00 53.34 H new ATOM 78 N PHE A 8 0.409 -8.505 -12.922 1.00 71.13 N ATOM 79 CA PHE A 8 0.211 -8.957 -11.550 1.00 63.31 C ATOM 80 C PHE A 8 0.822 -7.971 -10.559 1.00 52.30 C ATOM 81 O PHE A 8 1.930 -7.473 -10.763 1.00 74.21 O ATOM 82 CB PHE A 8 0.829 -10.343 -11.353 1.00 61.24 C ATOM 83 CG PHE A 8 2.260 -10.303 -10.897 1.00 55.40 C ATOM 84 CD1 PHE A 8 2.569 -10.123 -9.558 1.00 55.23 C ATOM 85 CD2 PHE A 8 3.295 -10.445 -11.806 1.00 40.15 C ATOM 86 CE1 PHE A 8 3.884 -10.084 -9.136 1.00 71.30 C ATOM 87 CE2 PHE A 8 4.612 -10.408 -11.390 1.00 5.41 C ATOM 88 CZ PHE A 8 4.907 -10.228 -10.053 1.00 21.13 C ATOM 0 H PHE A 8 1.157 -7.821 -13.037 1.00 71.13 H new ATOM 0 HA PHE A 8 -0.862 -9.015 -11.364 1.00 63.31 H new ATOM 0 HB2 PHE A 8 0.238 -10.895 -10.622 1.00 61.24 H new ATOM 0 HB3 PHE A 8 0.770 -10.895 -12.291 1.00 61.24 H new ATOM 0 HD1 PHE A 8 1.773 -10.012 -8.836 1.00 55.23 H new ATOM 0 HD2 PHE A 8 3.070 -10.586 -12.853 1.00 40.15 H new ATOM 0 HE1 PHE A 8 4.112 -9.941 -8.090 1.00 71.30 H new ATOM 0 HE2 PHE A 8 5.410 -10.520 -12.109 1.00 5.41 H new ATOM 0 HZ PHE A 8 5.936 -10.200 -9.725 1.00 21.13 H new ATOM 98 N CYS A 9 0.091 -7.692 -9.485 1.00 11.50 N ATOM 99 CA CYS A 9 0.558 -6.764 -8.462 1.00 33.14 C ATOM 100 C CYS A 9 1.078 -7.518 -7.241 1.00 41.31 C ATOM 101 O CYS A 9 0.603 -8.608 -6.922 1.00 52.14 O ATOM 102 CB CYS A 9 -0.571 -5.818 -8.048 1.00 33.24 C ATOM 103 SG CYS A 9 -1.558 -5.183 -9.441 1.00 72.50 S ATOM 0 H CYS A 9 -0.827 -8.095 -9.301 1.00 11.50 H new ATOM 0 HA CYS A 9 1.376 -6.180 -8.883 1.00 33.14 H new ATOM 0 HB2 CYS A 9 -1.232 -6.340 -7.356 1.00 33.24 H new ATOM 0 HB3 CYS A 9 -0.143 -4.975 -7.506 1.00 33.24 H new ATOM 108 N TYR A 10 2.056 -6.929 -6.562 1.00 64.13 N ATOM 109 CA TYR A 10 2.643 -7.545 -5.378 1.00 62.11 C ATOM 110 C TYR A 10 2.866 -6.510 -4.279 1.00 74.53 C ATOM 111 O TYR A 10 3.067 -5.324 -4.539 1.00 63.15 O ATOM 112 CB TYR A 10 3.968 -8.222 -5.733 1.00 4.50 C ATOM 113 CG TYR A 10 4.917 -7.330 -6.502 1.00 55.34 C ATOM 114 CD1 TYR A 10 4.765 -7.138 -7.870 1.00 54.42 C ATOM 115 CD2 TYR A 10 5.965 -6.680 -5.862 1.00 75.12 C ATOM 116 CE1 TYR A 10 5.629 -6.324 -8.578 1.00 33.24 C ATOM 117 CE2 TYR A 10 6.832 -5.864 -6.561 1.00 45.22 C ATOM 118 CZ TYR A 10 6.661 -5.689 -7.919 1.00 34.24 C ATOM 119 OH TYR A 10 7.524 -4.878 -8.619 1.00 30.03 O ATOM 0 H TYR A 10 2.459 -6.026 -6.811 1.00 64.13 H new ATOM 0 HA TYR A 10 1.946 -8.297 -5.008 1.00 62.11 H new ATOM 0 HB2 TYR A 10 4.455 -8.551 -4.815 1.00 4.50 H new ATOM 0 HB3 TYR A 10 3.763 -9.115 -6.323 1.00 4.50 H new ATOM 0 HD1 TYR A 10 3.958 -7.633 -8.389 1.00 54.42 H new ATOM 0 HD2 TYR A 10 6.104 -6.815 -4.800 1.00 75.12 H new ATOM 0 HE1 TYR A 10 5.497 -6.186 -9.641 1.00 33.24 H new ATOM 0 HE2 TYR A 10 7.640 -5.365 -6.047 1.00 45.22 H new ATOM 0 HH TYR A 10 8.193 -4.506 -8.007 1.00 30.03 H new