USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 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 Single : A 1 ASP N :NH3+ 180:sc= 0.609 (180deg=0.609) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= 0.0316 K(o=0.032,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.415 -5.458 6.122 1.00 0.14 N ATOM 2 CA ASP A 1 -1.498 -5.379 4.961 1.00 0.15 C ATOM 3 C ASP A 1 -1.121 -3.938 4.597 1.00 0.09 C ATOM 4 O ASP A 1 -0.534 -3.697 3.547 1.00 0.13 O ATOM 5 CB ASP A 1 -2.114 -6.098 3.753 1.00 0.28 C ATOM 6 CG ASP A 1 -2.384 -7.558 4.093 1.00 0.35 C ATOM 7 OD1 ASP A 1 -2.005 -7.924 5.228 1.00 1.69 O ATOM 8 OD2 ASP A 1 -3.015 -8.243 3.266 1.00 1.91 O ATOM 0 H1 ASP A 1 -2.636 -6.454 6.323 1.00 0.14 H new ATOM 0 H2 ASP A 1 -1.960 -5.030 6.953 1.00 0.14 H new ATOM 0 H3 ASP A 1 -3.294 -4.946 5.906 1.00 0.14 H new ATOM 0 HA ASP A 1 -0.573 -5.878 5.249 1.00 0.15 H new ATOM 0 HB2 ASP A 1 -3.043 -5.607 3.463 1.00 0.28 H new ATOM 0 HB3 ASP A 1 -1.439 -6.034 2.899 1.00 0.28 H new ATOM 15 N ARG A 2 -1.400 -2.940 5.443 1.00 0.09 N ATOM 16 CA ARG A 2 -1.263 -1.540 5.057 1.00 0.10 C ATOM 17 C ARG A 2 0.085 -1.020 5.533 1.00 0.10 C ATOM 18 O ARG A 2 0.179 0.036 6.150 1.00 0.15 O ATOM 19 CB ARG A 2 -2.432 -0.729 5.628 1.00 0.17 C ATOM 20 CG ARG A 2 -2.569 0.644 4.950 1.00 0.16 C ATOM 21 CD ARG A 2 -3.659 1.492 5.621 1.00 0.20 C ATOM 22 NE ARG A 2 -3.290 1.872 6.997 1.00 1.71 N ATOM 23 CZ ARG A 2 -3.631 1.239 8.131 1.00 3.09 C ATOM 24 NH1 ARG A 2 -4.418 0.161 8.099 1.00 3.87 N ATOM 25 NH2 ARG A 2 -3.170 1.680 9.302 1.00 4.53 N ATOM 0 H ARG A 2 -1.722 -3.081 6.400 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.297 -1.438 3.972 1.00 0.10 H new ATOM 0 HB2 ARG A 2 -3.358 -1.290 5.501 1.00 0.17 H new ATOM 0 HB3 ARG A 2 -2.288 -0.591 6.700 1.00 0.17 H new ATOM 0 HG2 ARG A 2 -1.616 1.171 4.995 1.00 0.16 H new ATOM 0 HG3 ARG A 2 -2.808 0.509 3.895 1.00 0.16 H new ATOM 0 HD2 ARG A 2 -3.834 2.391 5.031 1.00 0.20 H new ATOM 0 HD3 ARG A 2 -4.595 0.934 5.637 1.00 0.20 H new ATOM 0 HE ARG A 2 -2.713 2.707 7.099 1.00 1.71 H new ATOM 0 HH11 ARG A 2 -4.767 -0.190 7.207 1.00 3.87 H new ATOM 0 HH12 ARG A 2 -4.671 -0.312 8.967 1.00 3.87 H new ATOM 0 HH21 ARG A 2 -2.560 2.497 9.335 1.00 4.53 H new ATOM 0 HH22 ARG A 2 -3.428 1.201 10.165 1.00 4.53 H new ATOM 39 N VAL A 3 1.128 -1.791 5.254 1.00 0.11 N ATOM 40 CA VAL A 3 2.502 -1.400 5.509 1.00 0.16 C ATOM 41 C VAL A 3 3.117 -0.904 4.210 1.00 0.16 C ATOM 42 O VAL A 3 4.025 -0.079 4.231 1.00 0.20 O ATOM 43 CB VAL A 3 3.248 -2.587 6.138 1.00 0.18 C ATOM 44 CG1 VAL A 3 4.767 -2.397 6.173 1.00 0.31 C ATOM 45 CG2 VAL A 3 2.728 -2.781 7.569 1.00 0.24 C ATOM 0 H VAL A 3 1.038 -2.718 4.838 1.00 0.11 H new ATOM 0 HA VAL A 3 2.567 -0.578 6.222 1.00 0.16 H new ATOM 0 HB VAL A 3 3.057 -3.463 5.517 1.00 0.18 H new ATOM 0 HG11 VAL A 3 5.233 -3.271 6.629 1.00 0.31 H new ATOM 0 HG12 VAL A 3 5.142 -2.275 5.157 1.00 0.31 H new ATOM 0 HG13 VAL A 3 5.009 -1.510 6.758 1.00 0.31 H new ATOM 0 HG21 VAL A 3 3.246 -3.620 8.034 1.00 0.24 H new ATOM 0 HG22 VAL A 3 2.911 -1.876 8.148 1.00 0.24 H new ATOM 0 HG23 VAL A 3 1.658 -2.985 7.543 1.00 0.24 H new ATOM 55 N TYR A 4 2.617 -1.383 3.072 1.00 0.13 N ATOM 56 CA TYR A 4 3.190 -1.042 1.792 1.00 0.17 C ATOM 57 C TYR A 4 2.112 -1.132 0.729 1.00 0.15 C ATOM 58 O TYR A 4 1.956 -2.157 0.072 1.00 0.24 O ATOM 59 CB TYR A 4 4.335 -2.014 1.523 1.00 0.24 C ATOM 60 CG TYR A 4 5.008 -1.802 0.182 1.00 0.50 C ATOM 61 CD1 TYR A 4 5.503 -0.529 -0.159 1.00 2.45 C ATOM 62 CD2 TYR A 4 5.104 -2.860 -0.739 1.00 1.71 C ATOM 63 CE1 TYR A 4 6.094 -0.314 -1.415 1.00 2.69 C ATOM 64 CE2 TYR A 4 5.708 -2.658 -1.991 1.00 1.65 C ATOM 65 CZ TYR A 4 6.214 -1.382 -2.332 1.00 1.10 C ATOM 66 OH TYR A 4 6.812 -1.168 -3.538 1.00 1.43 O ATOM 0 H TYR A 4 1.814 -2.010 3.021 1.00 0.13 H new ATOM 0 HA TYR A 4 3.580 -0.024 1.781 1.00 0.17 H new ATOM 0 HB2 TYR A 4 5.079 -1.914 2.313 1.00 0.24 H new ATOM 0 HB3 TYR A 4 3.954 -3.034 1.572 1.00 0.24 H new ATOM 0 HD1 TYR A 4 5.428 0.285 0.547 1.00 2.45 H new ATOM 0 HD2 TYR A 4 4.711 -3.833 -0.483 1.00 1.71 H new ATOM 0 HE1 TYR A 4 6.457 0.668 -1.680 1.00 2.69 H new ATOM 0 HE2 TYR A 4 5.786 -3.476 -2.692 1.00 1.65 H new ATOM 0 HH TYR A 4 6.817 -2.002 -4.053 1.00 1.43 H new ATOM 76 N ILE A 5 1.357 -0.048 0.577 1.00 0.10 N ATOM 77 CA ILE A 5 0.321 0.066 -0.430 1.00 0.14 C ATOM 78 C ILE A 5 0.799 1.141 -1.383 1.00 0.18 C ATOM 79 O ILE A 5 1.261 2.192 -0.943 1.00 0.21 O ATOM 80 CB ILE A 5 -1.026 0.439 0.222 1.00 0.15 C ATOM 81 CG1 ILE A 5 -1.431 -0.606 1.268 1.00 0.16 C ATOM 82 CG2 ILE A 5 -2.192 0.605 -0.773 1.00 0.21 C ATOM 83 CD1 ILE A 5 -1.354 -2.035 0.717 1.00 0.20 C ATOM 0 H ILE A 5 1.453 0.783 1.160 1.00 0.10 H new ATOM 0 HA ILE A 5 0.152 -0.874 -0.955 1.00 0.14 H new ATOM 0 HB ILE A 5 -0.851 1.412 0.682 1.00 0.15 H new ATOM 0 HG12 ILE A 5 -0.780 -0.518 2.138 1.00 0.16 H new ATOM 0 HG13 ILE A 5 -2.447 -0.403 1.608 1.00 0.16 H new ATOM 0 HG21 ILE A 5 -3.100 0.867 -0.229 1.00 0.21 H new ATOM 0 HG22 ILE A 5 -1.954 1.396 -1.484 1.00 0.21 H new ATOM 0 HG23 ILE A 5 -2.348 -0.331 -1.310 1.00 0.21 H new ATOM 0 HD11 ILE A 5 -1.650 -2.741 1.493 1.00 0.20 H new ATOM 0 HD12 ILE A 5 -2.025 -2.132 -0.137 1.00 0.20 H new ATOM 0 HD13 ILE A 5 -0.333 -2.249 0.402 1.00 0.20 H new ATOM 95 N HIS A 6 0.665 0.884 -2.680 1.00 0.21 N ATOM 96 CA HIS A 6 1.058 1.822 -3.709 1.00 0.29 C ATOM 97 C HIS A 6 -0.139 2.041 -4.644 1.00 0.36 C ATOM 98 O HIS A 6 -0.183 1.522 -5.758 1.00 0.55 O ATOM 99 CB HIS A 6 2.325 1.290 -4.396 1.00 0.40 C ATOM 100 CG HIS A 6 2.233 -0.149 -4.841 1.00 0.48 C ATOM 101 ND1 HIS A 6 1.428 -0.612 -5.850 1.00 0.49 N ATOM 102 CD2 HIS A 6 2.852 -1.233 -4.274 1.00 0.58 C ATOM 103 CE1 HIS A 6 1.525 -1.944 -5.875 1.00 0.60 C ATOM 104 NE2 HIS A 6 2.390 -2.374 -4.942 1.00 0.66 N ATOM 0 H HIS A 6 0.278 0.013 -3.042 1.00 0.21 H new ATOM 0 HA HIS A 6 1.319 2.803 -3.312 1.00 0.29 H new ATOM 0 HB2 HIS A 6 2.543 1.913 -5.264 1.00 0.40 H new ATOM 0 HB3 HIS A 6 3.166 1.393 -3.711 1.00 0.40 H new ATOM 0 HD1 HIS A 6 0.856 -0.040 -6.472 1.00 0.49 H new ATOM 0 HD2 HIS A 6 3.564 -1.211 -3.462 1.00 0.58 H new ATOM 0 HE1 HIS A 6 0.982 -2.587 -6.552 1.00 0.60 H new ATOM 112 N PRO A 7 -1.162 2.775 -4.192 1.00 0.29 N ATOM 113 CA PRO A 7 -2.350 3.017 -4.984 1.00 0.35 C ATOM 114 C PRO A 7 -1.996 4.019 -6.078 1.00 0.38 C ATOM 115 O PRO A 7 -2.042 5.230 -5.870 1.00 0.70 O ATOM 116 CB PRO A 7 -3.398 3.528 -4.000 1.00 0.35 C ATOM 117 CG PRO A 7 -2.574 4.186 -2.891 1.00 0.29 C ATOM 118 CD PRO A 7 -1.198 3.524 -2.954 1.00 0.23 C ATOM 0 HA PRO A 7 -2.741 2.135 -5.491 1.00 0.35 H new ATOM 0 HB2 PRO A 7 -4.074 4.241 -4.472 1.00 0.35 H new ATOM 0 HB3 PRO A 7 -4.012 2.715 -3.612 1.00 0.35 H new ATOM 0 HG2 PRO A 7 -2.499 5.262 -3.045 1.00 0.29 H new ATOM 0 HG3 PRO A 7 -3.037 4.035 -1.916 1.00 0.29 H new ATOM 0 HD2 PRO A 7 -0.406 4.272 -2.929 1.00 0.23 H new ATOM 0 HD3 PRO A 7 -1.043 2.867 -2.098 1.00 0.23 H new ATOM 126 N PHE A 8 -1.584 3.477 -7.219 1.00 0.30 N ATOM 127 CA PHE A 8 -1.339 4.190 -8.456 1.00 0.41 C ATOM 128 C PHE A 8 -2.685 4.543 -9.081 1.00 1.74 C ATOM 129 O PHE A 8 -2.773 5.647 -9.659 1.00 2.83 O ATOM 130 CB PHE A 8 -0.505 3.280 -9.364 1.00 2.21 C ATOM 131 CG PHE A 8 -0.430 3.700 -10.819 1.00 3.43 C ATOM 132 CD1 PHE A 8 0.156 4.927 -11.178 1.00 3.37 C ATOM 133 CD2 PHE A 8 -0.950 2.858 -11.821 1.00 5.24 C ATOM 134 CE1 PHE A 8 0.231 5.304 -12.532 1.00 4.49 C ATOM 135 CE2 PHE A 8 -0.875 3.233 -13.173 1.00 6.36 C ATOM 136 CZ PHE A 8 -0.283 4.457 -13.529 1.00 5.80 C ATOM 137 OXT PHE A 8 -3.596 3.691 -8.969 1.00 2.68 O ATOM 0 H PHE A 8 -1.404 2.477 -7.305 1.00 0.30 H new ATOM 0 HA PHE A 8 -0.789 5.117 -8.295 1.00 0.41 H new ATOM 0 HB2 PHE A 8 0.508 3.229 -8.966 1.00 2.21 H new ATOM 0 HB3 PHE A 8 -0.917 2.272 -9.316 1.00 2.21 H new ATOM 0 HD1 PHE A 8 0.549 5.581 -10.414 1.00 3.37 H new ATOM 0 HD2 PHE A 8 -1.409 1.919 -11.549 1.00 5.24 H new ATOM 0 HE1 PHE A 8 0.684 6.245 -12.805 1.00 4.49 H new ATOM 0 HE2 PHE A 8 -1.272 2.582 -13.938 1.00 6.36 H new ATOM 0 HZ PHE A 8 -0.223 4.746 -14.568 1.00 5.80 H new