USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 Set 1.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -0.926 K(o=-0.93,f=-2.4!) USER MOD Single : A 1 ASP N :NH3+ 146:sc= 1.05 (180deg=0.395) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.282 -5.476 6.032 1.00 0.12 N ATOM 2 CA ASP A 1 -1.285 -5.345 4.946 1.00 0.14 C ATOM 3 C ASP A 1 -1.017 -3.880 4.597 1.00 0.09 C ATOM 4 O ASP A 1 -0.502 -3.579 3.526 1.00 0.11 O ATOM 5 CB ASP A 1 -1.743 -6.118 3.702 1.00 0.28 C ATOM 6 CG ASP A 1 -1.978 -7.574 4.072 1.00 0.36 C ATOM 7 OD1 ASP A 1 -2.904 -7.769 4.891 1.00 1.48 O ATOM 8 OD2 ASP A 1 -1.180 -8.425 3.639 1.00 1.72 O ATOM 0 H1 ASP A 1 -2.854 -6.331 5.877 1.00 0.12 H new ATOM 0 H2 ASP A 1 -1.792 -5.548 6.946 1.00 0.12 H new ATOM 0 H3 ASP A 1 -2.902 -4.641 6.037 1.00 0.12 H new ATOM 0 HA ASP A 1 -0.349 -5.774 5.304 1.00 0.14 H new ATOM 0 HB2 ASP A 1 -2.658 -5.680 3.304 1.00 0.28 H new ATOM 0 HB3 ASP A 1 -0.989 -6.047 2.918 1.00 0.28 H new ATOM 15 N ARG A 2 -1.312 -2.922 5.486 1.00 0.08 N ATOM 16 CA ARG A 2 -1.210 -1.509 5.147 1.00 0.08 C ATOM 17 C ARG A 2 0.169 -1.004 5.557 1.00 0.10 C ATOM 18 O ARG A 2 0.303 0.016 6.223 1.00 0.17 O ATOM 19 CB ARG A 2 -2.357 -0.718 5.795 1.00 0.12 C ATOM 20 CG ARG A 2 -2.495 0.669 5.146 1.00 0.21 C ATOM 21 CD ARG A 2 -3.598 1.488 5.829 1.00 0.21 C ATOM 22 NE ARG A 2 -4.913 1.307 5.191 1.00 2.10 N ATOM 23 CZ ARG A 2 -6.052 1.866 5.623 1.00 2.83 C ATOM 24 NH1 ARG A 2 -6.071 2.546 6.770 1.00 2.27 N ATOM 25 NH2 ARG A 2 -7.170 1.751 4.904 1.00 4.77 N ATOM 0 H ARG A 2 -1.622 -3.106 6.440 1.00 0.08 H new ATOM 0 HA ARG A 2 -1.312 -1.365 4.071 1.00 0.08 H new ATOM 0 HB2 ARG A 2 -3.291 -1.269 5.689 1.00 0.12 H new ATOM 0 HB3 ARG A 2 -2.172 -0.608 6.863 1.00 0.12 H new ATOM 0 HG2 ARG A 2 -1.547 1.202 5.213 1.00 0.21 H new ATOM 0 HG3 ARG A 2 -2.723 0.557 4.086 1.00 0.21 H new ATOM 0 HD2 ARG A 2 -3.664 1.199 6.878 1.00 0.21 H new ATOM 0 HD3 ARG A 2 -3.329 2.544 5.806 1.00 0.21 H new ATOM 0 HE ARG A 2 -4.960 0.715 4.362 1.00 2.10 H new ATOM 0 HH11 ARG A 2 -5.218 2.642 7.320 1.00 2.27 H new ATOM 0 HH12 ARG A 2 -6.939 2.971 7.097 1.00 2.27 H new ATOM 0 HH21 ARG A 2 -7.159 1.237 4.023 1.00 4.77 H new ATOM 0 HH22 ARG A 2 -8.035 2.177 5.235 1.00 4.77 H new ATOM 39 N VAL A 3 1.195 -1.747 5.160 1.00 0.10 N ATOM 40 CA VAL A 3 2.586 -1.378 5.355 1.00 0.14 C ATOM 41 C VAL A 3 3.169 -0.911 4.028 1.00 0.13 C ATOM 42 O VAL A 3 4.097 -0.110 4.003 1.00 0.17 O ATOM 43 CB VAL A 3 3.339 -2.561 5.986 1.00 0.16 C ATOM 44 CG1 VAL A 3 4.863 -2.453 5.875 1.00 0.22 C ATOM 45 CG2 VAL A 3 2.959 -2.643 7.470 1.00 0.22 C ATOM 0 H VAL A 3 1.077 -2.641 4.684 1.00 0.10 H new ATOM 0 HA VAL A 3 2.685 -0.543 6.049 1.00 0.14 H new ATOM 0 HB VAL A 3 3.046 -3.455 5.435 1.00 0.16 H new ATOM 0 HG11 VAL A 3 5.324 -3.323 6.342 1.00 0.22 H new ATOM 0 HG12 VAL A 3 5.149 -2.411 4.824 1.00 0.22 H new ATOM 0 HG13 VAL A 3 5.201 -1.548 6.380 1.00 0.22 H new ATOM 0 HG21 VAL A 3 3.484 -3.477 7.935 1.00 0.22 H new ATOM 0 HG22 VAL A 3 3.239 -1.715 7.969 1.00 0.22 H new ATOM 0 HG23 VAL A 3 1.884 -2.795 7.562 1.00 0.22 H new ATOM 55 N TYR A 4 2.615 -1.392 2.916 1.00 0.11 N ATOM 56 CA TYR A 4 3.126 -1.086 1.603 1.00 0.14 C ATOM 57 C TYR A 4 1.964 -1.140 0.633 1.00 0.13 C ATOM 58 O TYR A 4 1.679 -2.178 0.046 1.00 0.19 O ATOM 59 CB TYR A 4 4.214 -2.107 1.276 1.00 0.20 C ATOM 60 CG TYR A 4 4.621 -2.141 -0.184 1.00 0.36 C ATOM 61 CD1 TYR A 4 5.130 -0.986 -0.807 1.00 1.36 C ATOM 62 CD2 TYR A 4 4.410 -3.309 -0.936 1.00 1.71 C ATOM 63 CE1 TYR A 4 5.429 -1.000 -2.180 1.00 1.35 C ATOM 64 CE2 TYR A 4 4.711 -3.332 -2.307 1.00 1.85 C ATOM 65 CZ TYR A 4 5.233 -2.181 -2.935 1.00 0.76 C ATOM 66 OH TYR A 4 5.510 -2.216 -4.269 1.00 0.97 O ATOM 0 H TYR A 4 1.799 -2.004 2.912 1.00 0.11 H new ATOM 0 HA TYR A 4 3.570 -0.092 1.542 1.00 0.14 H new ATOM 0 HB2 TYR A 4 5.094 -1.889 1.881 1.00 0.20 H new ATOM 0 HB3 TYR A 4 3.865 -3.098 1.567 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.291 -0.088 -0.229 1.00 1.36 H new ATOM 0 HD2 TYR A 4 4.015 -4.193 -0.457 1.00 1.71 H new ATOM 0 HE1 TYR A 4 5.808 -0.110 -2.659 1.00 1.35 H new ATOM 0 HE2 TYR A 4 4.543 -4.231 -2.881 1.00 1.85 H new ATOM 0 HH TYR A 4 5.315 -3.110 -4.620 1.00 0.97 H new ATOM 76 N ILE A 5 1.279 -0.008 0.492 1.00 0.10 N ATOM 77 CA ILE A 5 0.158 0.132 -0.412 1.00 0.12 C ATOM 78 C ILE A 5 0.571 1.176 -1.427 1.00 0.15 C ATOM 79 O ILE A 5 1.043 2.247 -1.053 1.00 0.18 O ATOM 80 CB ILE A 5 -1.117 0.538 0.352 1.00 0.12 C ATOM 81 CG1 ILE A 5 -1.474 -0.511 1.412 1.00 0.13 C ATOM 82 CG2 ILE A 5 -2.316 0.731 -0.595 1.00 0.16 C ATOM 83 CD1 ILE A 5 -1.557 -1.916 0.818 1.00 0.17 C ATOM 0 H ILE A 5 1.495 0.843 1.011 1.00 0.10 H new ATOM 0 HA ILE A 5 -0.084 -0.809 -0.906 1.00 0.12 H new ATOM 0 HB ILE A 5 -0.904 1.490 0.838 1.00 0.12 H new ATOM 0 HG12 ILE A 5 -0.726 -0.496 2.204 1.00 0.13 H new ATOM 0 HG13 ILE A 5 -2.429 -0.254 1.870 1.00 0.13 H new ATOM 0 HG21 ILE A 5 -3.194 1.017 -0.016 1.00 0.16 H new ATOM 0 HG22 ILE A 5 -2.087 1.515 -1.317 1.00 0.16 H new ATOM 0 HG23 ILE A 5 -2.517 -0.201 -1.123 1.00 0.16 H new ATOM 0 HD11 ILE A 5 -1.812 -2.628 1.603 1.00 0.17 H new ATOM 0 HD12 ILE A 5 -2.324 -1.939 0.044 1.00 0.17 H new ATOM 0 HD13 ILE A 5 -0.594 -2.185 0.383 1.00 0.17 H new ATOM 95 N HIS A 6 0.381 0.860 -2.705 1.00 0.18 N ATOM 96 CA HIS A 6 0.680 1.764 -3.791 1.00 0.26 C ATOM 97 C HIS A 6 -0.620 1.978 -4.577 1.00 0.32 C ATOM 98 O HIS A 6 -0.886 1.305 -5.565 1.00 0.49 O ATOM 99 CB HIS A 6 1.842 1.195 -4.621 1.00 0.35 C ATOM 100 CG HIS A 6 1.639 -0.224 -5.093 1.00 0.40 C ATOM 101 ND1 HIS A 6 0.829 -0.598 -6.136 1.00 0.41 N ATOM 102 CD2 HIS A 6 2.099 -1.367 -4.494 1.00 0.47 C ATOM 103 CE1 HIS A 6 0.746 -1.932 -6.128 1.00 0.50 C ATOM 104 NE2 HIS A 6 1.518 -2.452 -5.160 1.00 0.54 N ATOM 0 H HIS A 6 0.012 -0.041 -3.010 1.00 0.18 H new ATOM 0 HA HIS A 6 1.020 2.741 -3.448 1.00 0.26 H new ATOM 0 HB2 HIS A 6 1.998 1.834 -5.490 1.00 0.35 H new ATOM 0 HB3 HIS A 6 2.753 1.239 -4.025 1.00 0.35 H new ATOM 0 HD1 HIS A 6 0.372 0.029 -6.798 1.00 0.41 H new ATOM 0 HD2 HIS A 6 2.784 -1.421 -3.661 1.00 0.47 H new ATOM 0 HE1 HIS A 6 0.140 -2.513 -6.808 1.00 0.50 H new ATOM 112 N PRO A 7 -1.498 2.878 -4.130 1.00 0.25 N ATOM 113 CA PRO A 7 -2.738 3.166 -4.829 1.00 0.30 C ATOM 114 C PRO A 7 -2.437 4.151 -5.964 1.00 0.32 C ATOM 115 O PRO A 7 -2.909 5.285 -5.955 1.00 0.59 O ATOM 116 CB PRO A 7 -3.658 3.731 -3.746 1.00 0.31 C ATOM 117 CG PRO A 7 -2.692 4.420 -2.781 1.00 0.25 C ATOM 118 CD PRO A 7 -1.377 3.657 -2.916 1.00 0.19 C ATOM 0 HA PRO A 7 -3.212 2.306 -5.303 1.00 0.30 H new ATOM 0 HB2 PRO A 7 -4.381 4.434 -4.160 1.00 0.31 H new ATOM 0 HB3 PRO A 7 -4.226 2.943 -3.251 1.00 0.31 H new ATOM 0 HG2 PRO A 7 -2.565 5.472 -3.036 1.00 0.25 H new ATOM 0 HG3 PRO A 7 -3.065 4.383 -1.758 1.00 0.25 H new ATOM 0 HD2 PRO A 7 -0.531 4.342 -2.973 1.00 0.19 H new ATOM 0 HD3 PRO A 7 -1.208 3.013 -2.053 1.00 0.19 H new ATOM 126 N PHE A 8 -1.604 3.722 -6.912 1.00 0.25 N ATOM 127 CA PHE A 8 -1.165 4.479 -8.066 1.00 0.36 C ATOM 128 C PHE A 8 -0.722 3.490 -9.139 1.00 1.43 C ATOM 129 O PHE A 8 -0.492 2.316 -8.766 1.00 2.89 O ATOM 130 CB PHE A 8 -0.017 5.424 -7.675 1.00 1.79 C ATOM 131 CG PHE A 8 -0.359 6.881 -7.898 1.00 2.80 C ATOM 132 CD1 PHE A 8 -0.673 7.325 -9.194 1.00 2.99 C ATOM 133 CD2 PHE A 8 -0.390 7.785 -6.821 1.00 4.20 C ATOM 134 CE1 PHE A 8 -1.015 8.670 -9.416 1.00 3.87 C ATOM 135 CE2 PHE A 8 -0.725 9.133 -7.043 1.00 5.14 C ATOM 136 CZ PHE A 8 -1.039 9.575 -8.341 1.00 4.76 C ATOM 137 OXT PHE A 8 -0.607 3.936 -10.300 1.00 2.43 O ATOM 0 H PHE A 8 -1.200 2.786 -6.887 1.00 0.25 H new ATOM 0 HA PHE A 8 -1.978 5.095 -8.451 1.00 0.36 H new ATOM 0 HB2 PHE A 8 0.233 5.270 -6.625 1.00 1.79 H new ATOM 0 HB3 PHE A 8 0.870 5.170 -8.255 1.00 1.79 H new ATOM 0 HD1 PHE A 8 -0.651 6.631 -10.021 1.00 2.99 H new ATOM 0 HD2 PHE A 8 -0.157 7.444 -5.823 1.00 4.20 H new ATOM 0 HE1 PHE A 8 -1.259 9.008 -10.412 1.00 3.87 H new ATOM 0 HE2 PHE A 8 -0.741 9.829 -6.217 1.00 5.14 H new ATOM 0 HZ PHE A 8 -1.298 10.609 -8.511 1.00 4.76 H new