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 Set 1.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -0.99 K(o=-0.99,f=-2.4!) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0.577 (180deg=0.577) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.312 -5.466 6.010 1.00 0.12 N ATOM 2 CA ASP A 1 -1.307 -5.343 4.934 1.00 0.12 C ATOM 3 C ASP A 1 -1.015 -3.879 4.601 1.00 0.09 C ATOM 4 O ASP A 1 -0.507 -3.571 3.528 1.00 0.12 O ATOM 5 CB ASP A 1 -1.759 -6.113 3.683 1.00 0.27 C ATOM 6 CG ASP A 1 -1.938 -7.591 4.006 1.00 0.40 C ATOM 7 OD1 ASP A 1 -1.700 -7.913 5.192 1.00 1.51 O ATOM 8 OD2 ASP A 1 -2.358 -8.340 3.105 1.00 1.59 O ATOM 0 H1 ASP A 1 -2.485 -6.472 6.210 1.00 0.12 H new ATOM 0 H2 ASP A 1 -1.960 -4.998 6.869 1.00 0.12 H new ATOM 0 H3 ASP A 1 -3.199 -5.015 5.709 1.00 0.12 H new ATOM 0 HA ASP A 1 -0.378 -5.785 5.294 1.00 0.12 H new ATOM 0 HB2 ASP A 1 -2.697 -5.699 3.312 1.00 0.27 H new ATOM 0 HB3 ASP A 1 -1.022 -5.994 2.889 1.00 0.27 H new ATOM 15 N ARG A 2 -1.289 -2.930 5.507 1.00 0.09 N ATOM 16 CA ARG A 2 -1.210 -1.515 5.168 1.00 0.09 C ATOM 17 C ARG A 2 0.165 -0.979 5.543 1.00 0.09 C ATOM 18 O ARG A 2 0.286 0.071 6.165 1.00 0.13 O ATOM 19 CB ARG A 2 -2.344 -0.733 5.846 1.00 0.15 C ATOM 20 CG ARG A 2 -2.587 0.574 5.078 1.00 0.16 C ATOM 21 CD ARG A 2 -3.607 1.462 5.797 1.00 0.19 C ATOM 22 NE ARG A 2 -3.012 2.149 6.954 1.00 1.81 N ATOM 23 CZ ARG A 2 -3.599 3.147 7.628 1.00 2.50 C ATOM 24 NH1 ARG A 2 -4.837 3.532 7.309 1.00 2.17 N ATOM 25 NH2 ARG A 2 -2.951 3.765 8.616 1.00 4.06 N ATOM 0 H ARG A 2 -1.564 -3.121 6.470 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.339 -1.387 4.093 1.00 0.09 H new ATOM 0 HB2 ARG A 2 -3.254 -1.332 5.865 1.00 0.15 H new ATOM 0 HB3 ARG A 2 -2.084 -0.517 6.882 1.00 0.15 H new ATOM 0 HG2 ARG A 2 -1.646 1.113 4.968 1.00 0.16 H new ATOM 0 HG3 ARG A 2 -2.944 0.347 4.073 1.00 0.16 H new ATOM 0 HD2 ARG A 2 -4.002 2.200 5.099 1.00 0.19 H new ATOM 0 HD3 ARG A 2 -4.449 0.854 6.128 1.00 0.19 H new ATOM 0 HE ARG A 2 -2.089 1.845 7.264 1.00 1.81 H new ATOM 0 HH11 ARG A 2 -5.337 3.066 6.552 1.00 2.17 H new ATOM 0 HH12 ARG A 2 -5.283 4.292 7.823 1.00 2.17 H new ATOM 0 HH21 ARG A 2 -2.003 3.479 8.862 1.00 4.06 H new ATOM 0 HH22 ARG A 2 -3.403 4.524 9.126 1.00 4.06 H new ATOM 39 N VAL A 3 1.193 -1.730 5.160 1.00 0.10 N ATOM 40 CA VAL A 3 2.584 -1.365 5.352 1.00 0.14 C ATOM 41 C VAL A 3 3.167 -0.903 4.025 1.00 0.13 C ATOM 42 O VAL A 3 4.090 -0.096 3.998 1.00 0.17 O ATOM 43 CB VAL A 3 3.335 -2.552 5.982 1.00 0.16 C ATOM 44 CG1 VAL A 3 4.859 -2.436 5.877 1.00 0.22 C ATOM 45 CG2 VAL A 3 2.947 -2.643 7.462 1.00 0.21 C ATOM 0 H VAL A 3 1.074 -2.631 4.696 1.00 0.10 H new ATOM 0 HA VAL A 3 2.686 -0.529 6.044 1.00 0.14 H new ATOM 0 HB VAL A 3 3.047 -3.446 5.428 1.00 0.16 H new ATOM 0 HG11 VAL A 3 5.323 -3.306 6.341 1.00 0.22 H new ATOM 0 HG12 VAL A 3 5.149 -2.387 4.827 1.00 0.22 H new ATOM 0 HG13 VAL A 3 5.191 -1.532 6.388 1.00 0.22 H new ATOM 0 HG21 VAL A 3 3.471 -3.480 7.925 1.00 0.21 H new ATOM 0 HG22 VAL A 3 3.223 -1.718 7.968 1.00 0.21 H new ATOM 0 HG23 VAL A 3 1.871 -2.796 7.547 1.00 0.21 H new ATOM 55 N TYR A 4 2.620 -1.396 2.915 1.00 0.11 N ATOM 56 CA TYR A 4 3.130 -1.093 1.601 1.00 0.14 C ATOM 57 C TYR A 4 1.965 -1.147 0.634 1.00 0.13 C ATOM 58 O TYR A 4 1.676 -2.187 0.051 1.00 0.19 O ATOM 59 CB TYR A 4 4.218 -2.114 1.272 1.00 0.20 C ATOM 60 CG TYR A 4 4.618 -2.154 -0.190 1.00 0.37 C ATOM 61 CD1 TYR A 4 5.179 -1.020 -0.807 1.00 1.90 C ATOM 62 CD2 TYR A 4 4.344 -3.304 -0.954 1.00 2.22 C ATOM 63 CE1 TYR A 4 5.465 -1.034 -2.184 1.00 1.89 C ATOM 64 CE2 TYR A 4 4.630 -3.326 -2.327 1.00 2.35 C ATOM 65 CZ TYR A 4 5.198 -2.194 -2.949 1.00 0.78 C ATOM 66 OH TYR A 4 5.448 -2.225 -4.289 1.00 1.01 O ATOM 0 H TYR A 4 1.810 -2.016 2.913 1.00 0.11 H new ATOM 0 HA TYR A 4 3.576 -0.100 1.538 1.00 0.14 H new ATOM 0 HB2 TYR A 4 5.101 -1.892 1.872 1.00 0.20 H new ATOM 0 HB3 TYR A 4 3.872 -3.104 1.569 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.390 -0.137 -0.222 1.00 1.90 H new ATOM 0 HD2 TYR A 4 3.912 -4.173 -0.481 1.00 2.22 H new ATOM 0 HE1 TYR A 4 5.888 -0.160 -2.657 1.00 1.89 H new ATOM 0 HE2 TYR A 4 4.415 -4.210 -2.909 1.00 2.35 H new ATOM 0 HH TYR A 4 5.204 -3.104 -4.647 1.00 1.01 H new ATOM 76 N ILE A 5 1.281 -0.016 0.493 1.00 0.10 N ATOM 77 CA ILE A 5 0.167 0.127 -0.421 1.00 0.11 C ATOM 78 C ILE A 5 0.594 1.165 -1.435 1.00 0.14 C ATOM 79 O ILE A 5 1.079 2.231 -1.059 1.00 0.17 O ATOM 80 CB ILE A 5 -1.109 0.548 0.333 1.00 0.11 C ATOM 81 CG1 ILE A 5 -1.488 -0.488 1.399 1.00 0.14 C ATOM 82 CG2 ILE A 5 -2.304 0.766 -0.616 1.00 0.16 C ATOM 83 CD1 ILE A 5 -1.554 -1.905 0.826 1.00 0.17 C ATOM 0 H ILE A 5 1.491 0.833 1.018 1.00 0.10 H new ATOM 0 HA ILE A 5 -0.077 -0.814 -0.913 1.00 0.11 H new ATOM 0 HB ILE A 5 -0.880 1.498 0.816 1.00 0.11 H new ATOM 0 HG12 ILE A 5 -0.759 -0.458 2.208 1.00 0.14 H new ATOM 0 HG13 ILE A 5 -2.454 -0.227 1.831 1.00 0.14 H new ATOM 0 HG21 ILE A 5 -3.179 1.061 -0.037 1.00 0.16 H new ATOM 0 HG22 ILE A 5 -2.061 1.551 -1.333 1.00 0.16 H new ATOM 0 HG23 ILE A 5 -2.518 -0.160 -1.150 1.00 0.16 H new ATOM 0 HD11 ILE A 5 -1.826 -2.605 1.616 1.00 0.17 H new ATOM 0 HD12 ILE A 5 -2.303 -1.943 0.035 1.00 0.17 H new ATOM 0 HD13 ILE A 5 -0.581 -2.178 0.418 1.00 0.17 H new ATOM 95 N HIS A 6 0.397 0.855 -2.711 1.00 0.17 N ATOM 96 CA HIS A 6 0.690 1.761 -3.798 1.00 0.26 C ATOM 97 C HIS A 6 -0.612 1.979 -4.580 1.00 0.31 C ATOM 98 O HIS A 6 -0.873 1.315 -5.575 1.00 0.48 O ATOM 99 CB HIS A 6 1.847 1.187 -4.631 1.00 0.35 C ATOM 100 CG HIS A 6 1.635 -0.230 -5.106 1.00 0.41 C ATOM 101 ND1 HIS A 6 0.823 -0.599 -6.149 1.00 0.42 N ATOM 102 CD2 HIS A 6 2.090 -1.377 -4.509 1.00 0.48 C ATOM 103 CE1 HIS A 6 0.736 -1.934 -6.144 1.00 0.51 C ATOM 104 NE2 HIS A 6 1.506 -2.458 -5.177 1.00 0.55 N ATOM 0 H HIS A 6 0.025 -0.044 -3.016 1.00 0.17 H new ATOM 0 HA HIS A 6 1.030 2.739 -3.457 1.00 0.26 H new ATOM 0 HB2 HIS A 6 2.006 1.827 -5.499 1.00 0.35 H new ATOM 0 HB3 HIS A 6 2.760 1.224 -4.036 1.00 0.35 H new ATOM 0 HD1 HIS A 6 0.368 0.031 -6.809 1.00 0.42 H new ATOM 0 HD2 HIS A 6 2.774 -1.435 -3.675 1.00 0.48 H new ATOM 0 HE1 HIS A 6 0.129 -2.512 -6.825 1.00 0.51 H new ATOM 112 N PRO A 7 -1.496 2.871 -4.125 1.00 0.24 N ATOM 113 CA PRO A 7 -2.744 3.145 -4.818 1.00 0.30 C ATOM 114 C PRO A 7 -2.473 4.125 -5.965 1.00 0.34 C ATOM 115 O PRO A 7 -2.986 5.242 -5.969 1.00 0.65 O ATOM 116 CB PRO A 7 -3.663 3.706 -3.731 1.00 0.31 C ATOM 117 CG PRO A 7 -2.699 4.395 -2.764 1.00 0.25 C ATOM 118 CD PRO A 7 -1.387 3.626 -2.894 1.00 0.19 C ATOM 0 HA PRO A 7 -3.206 2.275 -5.285 1.00 0.30 H new ATOM 0 HB2 PRO A 7 -4.388 4.408 -4.142 1.00 0.31 H new ATOM 0 HB3 PRO A 7 -4.229 2.916 -3.238 1.00 0.31 H new ATOM 0 HG2 PRO A 7 -2.567 5.446 -3.021 1.00 0.25 H new ATOM 0 HG3 PRO A 7 -3.076 4.362 -1.742 1.00 0.25 H new ATOM 0 HD2 PRO A 7 -0.536 4.306 -2.926 1.00 0.19 H new ATOM 0 HD3 PRO A 7 -1.235 2.965 -2.041 1.00 0.19 H new ATOM 126 N PHE A 8 -1.620 3.720 -6.909 1.00 0.25 N ATOM 127 CA PHE A 8 -1.172 4.495 -8.050 1.00 0.37 C ATOM 128 C PHE A 8 -0.706 3.521 -9.130 1.00 1.44 C ATOM 129 O PHE A 8 -0.495 3.992 -10.266 1.00 2.25 O ATOM 130 CB PHE A 8 -0.032 5.437 -7.630 1.00 1.81 C ATOM 131 CG PHE A 8 -0.323 6.889 -7.940 1.00 2.78 C ATOM 132 CD1 PHE A 8 -1.106 7.652 -7.056 1.00 4.06 C ATOM 133 CD2 PHE A 8 0.163 7.473 -9.123 1.00 3.14 C ATOM 134 CE1 PHE A 8 -1.395 8.996 -7.346 1.00 4.97 C ATOM 135 CE2 PHE A 8 -0.117 8.822 -9.410 1.00 3.97 C ATOM 136 CZ PHE A 8 -0.897 9.583 -8.521 1.00 4.67 C ATOM 137 OXT PHE A 8 -0.543 2.327 -8.783 1.00 2.55 O ATOM 0 H PHE A 8 -1.205 2.789 -6.889 1.00 0.25 H new ATOM 0 HA PHE A 8 -1.984 5.110 -8.438 1.00 0.37 H new ATOM 0 HB2 PHE A 8 0.147 5.328 -6.560 1.00 1.81 H new ATOM 0 HB3 PHE A 8 0.885 5.139 -8.139 1.00 1.81 H new ATOM 0 HD1 PHE A 8 -1.487 7.203 -6.150 1.00 4.06 H new ATOM 0 HD2 PHE A 8 0.752 6.886 -9.812 1.00 3.14 H new ATOM 0 HE1 PHE A 8 -2.000 9.578 -6.666 1.00 4.97 H new ATOM 0 HE2 PHE A 8 0.267 9.273 -10.313 1.00 3.97 H new ATOM 0 HZ PHE A 8 -1.113 10.618 -8.742 1.00 4.67 H new