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= -0.431 K(o=-0.43,f=-2.3!) USER MOD Single : A 1 ASP N :NH3+ -177:sc= 0.484 (180deg=0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.389 -5.496 5.990 1.00 0.15 N ATOM 2 CA ASP A 1 -1.359 -5.363 4.937 1.00 0.10 C ATOM 3 C ASP A 1 -1.065 -3.900 4.597 1.00 0.07 C ATOM 4 O ASP A 1 -0.478 -3.609 3.560 1.00 0.12 O ATOM 5 CB ASP A 1 -1.774 -6.143 3.681 1.00 0.28 C ATOM 6 CG ASP A 1 -2.019 -7.603 4.035 1.00 0.36 C ATOM 7 OD1 ASP A 1 -1.681 -7.934 5.193 1.00 1.51 O ATOM 8 OD2 ASP A 1 -2.612 -8.315 3.204 1.00 1.53 O ATOM 0 H1 ASP A 1 -2.519 -6.501 6.224 1.00 0.15 H new ATOM 0 H2 ASP A 1 -2.085 -4.979 6.840 1.00 0.15 H new ATOM 0 H3 ASP A 1 -3.288 -5.101 5.648 1.00 0.15 H new ATOM 0 HA ASP A 1 -0.435 -5.790 5.328 1.00 0.10 H new ATOM 0 HB2 ASP A 1 -2.677 -5.707 3.253 1.00 0.28 H new ATOM 0 HB3 ASP A 1 -0.995 -6.070 2.923 1.00 0.28 H new ATOM 15 N ARG A 2 -1.419 -2.937 5.458 1.00 0.10 N ATOM 16 CA ARG A 2 -1.309 -1.527 5.110 1.00 0.10 C ATOM 17 C ARG A 2 0.042 -0.996 5.574 1.00 0.13 C ATOM 18 O ARG A 2 0.136 0.053 6.201 1.00 0.18 O ATOM 19 CB ARG A 2 -2.489 -0.746 5.705 1.00 0.16 C ATOM 20 CG ARG A 2 -2.625 0.624 5.029 1.00 0.15 C ATOM 21 CD ARG A 2 -3.769 1.416 5.677 1.00 0.24 C ATOM 22 NE ARG A 2 -3.484 2.859 5.689 1.00 1.72 N ATOM 23 CZ ARG A 2 -4.380 3.835 5.888 1.00 2.36 C ATOM 24 NH1 ARG A 2 -5.674 3.544 6.024 1.00 2.19 N ATOM 25 NH2 ARG A 2 -3.975 5.103 5.956 1.00 3.87 N ATOM 0 H ARG A 2 -1.782 -3.114 6.395 1.00 0.10 H new ATOM 0 HA ARG A 2 -1.358 -1.398 4.029 1.00 0.10 H new ATOM 0 HB2 ARG A 2 -3.410 -1.314 5.576 1.00 0.16 H new ATOM 0 HB3 ARG A 2 -2.342 -0.616 6.777 1.00 0.16 H new ATOM 0 HG2 ARG A 2 -1.691 1.178 5.120 1.00 0.15 H new ATOM 0 HG3 ARG A 2 -2.818 0.496 3.964 1.00 0.15 H new ATOM 0 HD2 ARG A 2 -4.695 1.231 5.133 1.00 0.24 H new ATOM 0 HD3 ARG A 2 -3.924 1.066 6.698 1.00 0.24 H new ATOM 0 HE ARG A 2 -2.517 3.142 5.532 1.00 1.72 H new ATOM 0 HH11 ARG A 2 -5.986 2.574 5.977 1.00 2.19 H new ATOM 0 HH12 ARG A 2 -6.352 4.291 6.175 1.00 2.19 H new ATOM 0 HH21 ARG A 2 -2.985 5.328 5.857 1.00 3.87 H new ATOM 0 HH22 ARG A 2 -4.655 5.848 6.107 1.00 3.87 H new ATOM 39 N VAL A 3 1.094 -1.746 5.263 1.00 0.13 N ATOM 40 CA VAL A 3 2.469 -1.362 5.522 1.00 0.18 C ATOM 41 C VAL A 3 3.111 -0.909 4.220 1.00 0.17 C ATOM 42 O VAL A 3 4.041 -0.109 4.230 1.00 0.19 O ATOM 43 CB VAL A 3 3.191 -2.538 6.202 1.00 0.26 C ATOM 44 CG1 VAL A 3 4.719 -2.428 6.168 1.00 0.31 C ATOM 45 CG2 VAL A 3 2.735 -2.607 7.665 1.00 0.31 C ATOM 0 H VAL A 3 1.008 -2.658 4.814 1.00 0.13 H new ATOM 0 HA VAL A 3 2.534 -0.517 6.207 1.00 0.18 H new ATOM 0 HB VAL A 3 2.929 -3.438 5.645 1.00 0.26 H new ATOM 0 HG11 VAL A 3 5.157 -3.293 6.666 1.00 0.31 H new ATOM 0 HG12 VAL A 3 5.058 -2.395 5.133 1.00 0.31 H new ATOM 0 HG13 VAL A 3 5.030 -1.518 6.681 1.00 0.31 H new ATOM 0 HG21 VAL A 3 3.237 -3.436 8.164 1.00 0.31 H new ATOM 0 HG22 VAL A 3 2.987 -1.674 8.169 1.00 0.31 H new ATOM 0 HG23 VAL A 3 1.656 -2.760 7.703 1.00 0.31 H new ATOM 55 N TYR A 4 2.608 -1.398 3.087 1.00 0.14 N ATOM 56 CA TYR A 4 3.186 -1.112 1.799 1.00 0.17 C ATOM 57 C TYR A 4 2.077 -1.177 0.767 1.00 0.16 C ATOM 58 O TYR A 4 1.814 -2.228 0.193 1.00 0.22 O ATOM 59 CB TYR A 4 4.293 -2.136 1.548 1.00 0.24 C ATOM 60 CG TYR A 4 4.776 -2.197 0.114 1.00 0.35 C ATOM 61 CD1 TYR A 4 5.435 -1.096 -0.461 1.00 1.95 C ATOM 62 CD2 TYR A 4 4.485 -3.328 -0.667 1.00 2.16 C ATOM 63 CE1 TYR A 4 5.804 -1.129 -1.816 1.00 1.92 C ATOM 64 CE2 TYR A 4 4.847 -3.369 -2.023 1.00 2.27 C ATOM 65 CZ TYR A 4 5.521 -2.270 -2.602 1.00 0.68 C ATOM 66 OH TYR A 4 5.847 -2.278 -3.925 1.00 0.84 O ATOM 0 H TYR A 4 1.788 -2.003 3.049 1.00 0.14 H new ATOM 0 HA TYR A 4 3.631 -0.119 1.745 1.00 0.17 H new ATOM 0 HB2 TYR A 4 5.140 -1.903 2.194 1.00 0.24 H new ATOM 0 HB3 TYR A 4 3.932 -3.122 1.839 1.00 0.24 H new ATOM 0 HD1 TYR A 4 5.657 -0.226 0.139 1.00 1.95 H new ATOM 0 HD2 TYR A 4 3.979 -4.172 -0.221 1.00 2.16 H new ATOM 0 HE1 TYR A 4 6.305 -0.281 -2.259 1.00 1.92 H new ATOM 0 HE2 TYR A 4 4.611 -4.237 -2.621 1.00 2.27 H new ATOM 0 HH TYR A 4 5.587 -3.136 -4.321 1.00 0.84 H new ATOM 76 N ILE A 5 1.414 -0.042 0.558 1.00 0.13 N ATOM 77 CA ILE A 5 0.334 0.088 -0.400 1.00 0.14 C ATOM 78 C ILE A 5 0.787 1.131 -1.400 1.00 0.17 C ATOM 79 O ILE A 5 1.282 2.184 -1.004 1.00 0.21 O ATOM 80 CB ILE A 5 -0.977 0.488 0.307 1.00 0.14 C ATOM 81 CG1 ILE A 5 -1.375 -0.550 1.364 1.00 0.13 C ATOM 82 CG2 ILE A 5 -2.138 0.657 -0.690 1.00 0.19 C ATOM 83 CD1 ILE A 5 -1.437 -1.959 0.775 1.00 0.12 C ATOM 0 H ILE A 5 1.620 0.822 1.060 1.00 0.13 H new ATOM 0 HA ILE A 5 0.121 -0.855 -0.904 1.00 0.14 H new ATOM 0 HB ILE A 5 -0.787 1.446 0.791 1.00 0.14 H new ATOM 0 HG12 ILE A 5 -0.657 -0.529 2.184 1.00 0.13 H new ATOM 0 HG13 ILE A 5 -2.346 -0.288 1.784 1.00 0.13 H new ATOM 0 HG21 ILE A 5 -3.042 0.939 -0.151 1.00 0.19 H new ATOM 0 HG22 ILE A 5 -1.888 1.435 -1.411 1.00 0.19 H new ATOM 0 HG23 ILE A 5 -2.307 -0.283 -1.215 1.00 0.19 H new ATOM 0 HD11 ILE A 5 -1.722 -2.667 1.554 1.00 0.12 H new ATOM 0 HD12 ILE A 5 -2.174 -1.986 -0.027 1.00 0.12 H new ATOM 0 HD13 ILE A 5 -0.459 -2.231 0.378 1.00 0.12 H new ATOM 95 N HIS A 6 0.618 0.838 -2.687 1.00 0.18 N ATOM 96 CA HIS A 6 1.032 1.723 -3.758 1.00 0.28 C ATOM 97 C HIS A 6 -0.181 2.001 -4.657 1.00 0.33 C ATOM 98 O HIS A 6 -0.301 1.458 -5.754 1.00 0.45 O ATOM 99 CB HIS A 6 2.230 1.098 -4.487 1.00 0.34 C ATOM 100 CG HIS A 6 2.021 -0.335 -4.910 1.00 0.35 C ATOM 101 ND1 HIS A 6 1.178 -0.755 -5.907 1.00 0.37 N ATOM 102 CD2 HIS A 6 2.545 -1.450 -4.317 1.00 0.39 C ATOM 103 CE1 HIS A 6 1.167 -2.092 -5.900 1.00 0.42 C ATOM 104 NE2 HIS A 6 1.999 -2.569 -4.956 1.00 0.44 N ATOM 0 H HIS A 6 0.187 -0.027 -3.012 1.00 0.18 H new ATOM 0 HA HIS A 6 1.373 2.689 -3.386 1.00 0.28 H new ATOM 0 HB2 HIS A 6 2.455 1.696 -5.370 1.00 0.34 H new ATOM 0 HB3 HIS A 6 3.103 1.149 -3.836 1.00 0.34 H new ATOM 0 HD1 HIS A 6 0.652 -0.154 -6.542 1.00 0.37 H new ATOM 0 HD2 HIS A 6 3.253 -1.465 -3.502 1.00 0.39 H new ATOM 0 HE1 HIS A 6 0.572 -2.705 -6.561 1.00 0.42 H new ATOM 112 N PRO A 7 -1.130 2.820 -4.194 1.00 0.30 N ATOM 113 CA PRO A 7 -2.327 3.125 -4.948 1.00 0.34 C ATOM 114 C PRO A 7 -1.947 4.079 -6.078 1.00 0.41 C ATOM 115 O PRO A 7 -1.933 5.295 -5.904 1.00 0.79 O ATOM 116 CB PRO A 7 -3.300 3.726 -3.936 1.00 0.38 C ATOM 117 CG PRO A 7 -2.393 4.341 -2.869 1.00 0.35 C ATOM 118 CD PRO A 7 -1.068 3.587 -2.969 1.00 0.30 C ATOM 0 HA PRO A 7 -2.796 2.262 -5.422 1.00 0.34 H new ATOM 0 HB2 PRO A 7 -3.941 4.478 -4.397 1.00 0.38 H new ATOM 0 HB3 PRO A 7 -3.955 2.965 -3.512 1.00 0.38 H new ATOM 0 HG2 PRO A 7 -2.251 5.408 -3.043 1.00 0.35 H new ATOM 0 HG3 PRO A 7 -2.830 4.236 -1.876 1.00 0.35 H new ATOM 0 HD2 PRO A 7 -0.227 4.280 -2.986 1.00 0.30 H new ATOM 0 HD3 PRO A 7 -0.926 2.934 -2.108 1.00 0.30 H new ATOM 126 N PHE A 8 -1.587 3.484 -7.213 1.00 0.29 N ATOM 127 CA PHE A 8 -1.353 4.151 -8.476 1.00 0.44 C ATOM 128 C PHE A 8 -2.705 4.526 -9.074 1.00 1.75 C ATOM 129 O PHE A 8 -2.782 5.621 -9.669 1.00 2.82 O ATOM 130 CB PHE A 8 -0.577 3.185 -9.381 1.00 2.29 C ATOM 131 CG PHE A 8 -0.535 3.568 -10.847 1.00 3.53 C ATOM 132 CD1 PHE A 8 0.470 4.419 -11.337 1.00 4.20 C ATOM 133 CD2 PHE A 8 -1.509 3.057 -11.725 1.00 4.72 C ATOM 134 CE1 PHE A 8 0.508 4.749 -12.705 1.00 5.38 C ATOM 135 CE2 PHE A 8 -1.471 3.384 -13.092 1.00 5.82 C ATOM 136 CZ PHE A 8 -0.460 4.229 -13.582 1.00 5.94 C ATOM 137 OXT PHE A 8 -3.629 3.692 -8.934 1.00 2.71 O ATOM 0 H PHE A 8 -1.446 2.476 -7.272 1.00 0.29 H new ATOM 0 HA PHE A 8 -0.767 5.063 -8.358 1.00 0.44 H new ATOM 0 HB2 PHE A 8 0.446 3.109 -9.012 1.00 2.29 H new ATOM 0 HB3 PHE A 8 -1.022 2.194 -9.293 1.00 2.29 H new ATOM 0 HD1 PHE A 8 1.213 4.820 -10.664 1.00 4.20 H new ATOM 0 HD2 PHE A 8 -2.288 2.412 -11.348 1.00 4.72 H new ATOM 0 HE1 PHE A 8 1.281 5.402 -13.081 1.00 5.38 H new ATOM 0 HE2 PHE A 8 -2.217 2.987 -13.764 1.00 5.82 H new ATOM 0 HZ PHE A 8 -0.427 4.479 -14.632 1.00 5.94 H new TER 147 PHE A 8