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= -1.12 K(o=-1.1,f=-2.3!) USER MOD Single : A 1 ASP N :NH3+ 161:sc= 1.08 (180deg=0.519) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.274 -5.470 6.016 1.00 0.13 N ATOM 2 CA ASP A 1 -1.278 -5.336 4.930 1.00 0.14 C ATOM 3 C ASP A 1 -1.006 -3.869 4.593 1.00 0.10 C ATOM 4 O ASP A 1 -0.500 -3.561 3.520 1.00 0.12 O ATOM 5 CB ASP A 1 -1.740 -6.093 3.677 1.00 0.29 C ATOM 6 CG ASP A 1 -1.955 -7.561 4.014 1.00 0.38 C ATOM 7 OD1 ASP A 1 -2.817 -7.785 4.893 1.00 1.45 O ATOM 8 OD2 ASP A 1 -1.210 -8.401 3.477 1.00 1.78 O ATOM 0 H1 ASP A 1 -2.673 -6.431 6.005 1.00 0.13 H new ATOM 0 H2 ASP A 1 -1.814 -5.297 6.932 1.00 0.13 H new ATOM 0 H3 ASP A 1 -3.037 -4.777 5.875 1.00 0.13 H new ATOM 0 HA ASP A 1 -0.346 -5.776 5.284 1.00 0.14 H new ATOM 0 HB2 ASP A 1 -2.665 -5.658 3.298 1.00 0.29 H new ATOM 0 HB3 ASP A 1 -0.995 -5.997 2.887 1.00 0.29 H new ATOM 15 N ARG A 2 -1.293 -2.918 5.492 1.00 0.09 N ATOM 16 CA ARG A 2 -1.200 -1.504 5.152 1.00 0.09 C ATOM 17 C ARG A 2 0.180 -0.989 5.543 1.00 0.10 C ATOM 18 O ARG A 2 0.314 0.043 6.190 1.00 0.15 O ATOM 19 CB ARG A 2 -2.342 -0.718 5.813 1.00 0.14 C ATOM 20 CG ARG A 2 -2.520 0.642 5.120 1.00 0.18 C ATOM 21 CD ARG A 2 -3.600 1.484 5.809 1.00 0.20 C ATOM 22 NE ARG A 2 -4.957 0.984 5.534 1.00 2.13 N ATOM 23 CZ ARG A 2 -6.087 1.621 5.872 1.00 2.87 C ATOM 24 NH1 ARG A 2 -6.031 2.756 6.569 1.00 2.21 N ATOM 25 NH2 ARG A 2 -7.271 1.125 5.507 1.00 4.86 N ATOM 0 H ARG A 2 -1.588 -3.106 6.450 1.00 0.09 H new ATOM 0 HA ARG A 2 -1.315 -1.363 4.077 1.00 0.09 H new ATOM 0 HB2 ARG A 2 -3.269 -1.289 5.753 1.00 0.14 H new ATOM 0 HB3 ARG A 2 -2.127 -0.570 6.871 1.00 0.14 H new ATOM 0 HG2 ARG A 2 -1.574 1.183 5.129 1.00 0.18 H new ATOM 0 HG3 ARG A 2 -2.789 0.487 4.075 1.00 0.18 H new ATOM 0 HD2 ARG A 2 -3.426 1.484 6.885 1.00 0.20 H new ATOM 0 HD3 ARG A 2 -3.521 2.518 5.473 1.00 0.20 H new ATOM 0 HE ARG A 2 -5.044 0.089 5.052 1.00 2.13 H new ATOM 0 HH11 ARG A 2 -5.128 3.141 6.846 1.00 2.21 H new ATOM 0 HH12 ARG A 2 -6.891 3.240 6.826 1.00 2.21 H new ATOM 0 HH21 ARG A 2 -7.318 0.259 4.970 1.00 4.86 H new ATOM 0 HH22 ARG A 2 -8.129 1.612 5.765 1.00 4.86 H new ATOM 39 N VAL A 3 1.205 -1.734 5.145 1.00 0.11 N ATOM 40 CA VAL A 3 2.595 -1.361 5.330 1.00 0.15 C ATOM 41 C VAL A 3 3.169 -0.893 4.000 1.00 0.15 C ATOM 42 O VAL A 3 4.093 -0.088 3.969 1.00 0.19 O ATOM 43 CB VAL A 3 3.356 -2.540 5.957 1.00 0.18 C ATOM 44 CG1 VAL A 3 4.880 -2.408 5.853 1.00 0.25 C ATOM 45 CG2 VAL A 3 2.965 -2.641 7.436 1.00 0.23 C ATOM 0 H VAL A 3 1.086 -2.632 4.676 1.00 0.11 H new ATOM 0 HA VAL A 3 2.695 -0.525 6.022 1.00 0.15 H new ATOM 0 HB VAL A 3 3.079 -3.436 5.401 1.00 0.18 H new ATOM 0 HG11 VAL A 3 5.353 -3.274 6.316 1.00 0.25 H new ATOM 0 HG12 VAL A 3 5.170 -2.354 4.804 1.00 0.25 H new ATOM 0 HG13 VAL A 3 5.203 -1.502 6.366 1.00 0.25 H new ATOM 0 HG21 VAL A 3 3.497 -3.474 7.897 1.00 0.23 H new ATOM 0 HG22 VAL A 3 3.229 -1.715 7.946 1.00 0.23 H new ATOM 0 HG23 VAL A 3 1.891 -2.807 7.518 1.00 0.23 H new ATOM 55 N TYR A 4 2.614 -1.380 2.893 1.00 0.13 N ATOM 56 CA TYR A 4 3.116 -1.081 1.576 1.00 0.16 C ATOM 57 C TYR A 4 1.936 -1.143 0.624 1.00 0.15 C ATOM 58 O TYR A 4 1.640 -2.188 0.053 1.00 0.22 O ATOM 59 CB TYR A 4 4.200 -2.106 1.245 1.00 0.22 C ATOM 60 CG TYR A 4 4.593 -2.152 -0.218 1.00 0.39 C ATOM 61 CD1 TYR A 4 5.232 -1.054 -0.820 1.00 1.34 C ATOM 62 CD2 TYR A 4 4.237 -3.270 -0.995 1.00 1.76 C ATOM 63 CE1 TYR A 4 5.515 -1.074 -2.197 1.00 1.33 C ATOM 64 CE2 TYR A 4 4.512 -3.296 -2.371 1.00 1.92 C ATOM 65 CZ TYR A 4 5.162 -2.197 -2.978 1.00 0.81 C ATOM 66 OH TYR A 4 5.408 -2.193 -4.318 1.00 1.02 O ATOM 0 H TYR A 4 1.800 -1.995 2.896 1.00 0.13 H new ATOM 0 HA TYR A 4 3.565 -0.091 1.500 1.00 0.16 H new ATOM 0 HB2 TYR A 4 5.086 -1.884 1.840 1.00 0.22 H new ATOM 0 HB3 TYR A 4 3.853 -3.094 1.547 1.00 0.22 H new ATOM 0 HD1 TYR A 4 5.505 -0.195 -0.225 1.00 1.34 H new ATOM 0 HD2 TYR A 4 3.749 -4.113 -0.529 1.00 1.76 H new ATOM 0 HE1 TYR A 4 6.003 -0.229 -2.659 1.00 1.33 H new ATOM 0 HE2 TYR A 4 4.228 -4.153 -2.964 1.00 1.92 H new ATOM 0 HH TYR A 4 5.107 -3.040 -4.708 1.00 1.02 H new ATOM 76 N ILE A 5 1.242 -0.018 0.488 1.00 0.12 N ATOM 77 CA ILE A 5 0.130 0.120 -0.431 1.00 0.14 C ATOM 78 C ILE A 5 0.576 1.154 -1.441 1.00 0.15 C ATOM 79 O ILE A 5 1.065 2.216 -1.063 1.00 0.18 O ATOM 80 CB ILE A 5 -1.145 0.567 0.310 1.00 0.14 C ATOM 81 CG1 ILE A 5 -1.539 -0.444 1.393 1.00 0.18 C ATOM 82 CG2 ILE A 5 -2.366 0.780 -0.607 1.00 0.20 C ATOM 83 CD1 ILE A 5 -1.560 -1.881 0.861 1.00 0.20 C ATOM 0 H ILE A 5 1.442 0.829 1.020 1.00 0.12 H new ATOM 0 HA ILE A 5 -0.123 -0.825 -0.912 1.00 0.14 H new ATOM 0 HB ILE A 5 -0.882 1.530 0.748 1.00 0.14 H new ATOM 0 HG12 ILE A 5 -0.837 -0.376 2.224 1.00 0.18 H new ATOM 0 HG13 ILE A 5 -2.523 -0.189 1.785 1.00 0.18 H new ATOM 0 HG21 ILE A 5 -3.221 1.093 -0.008 1.00 0.20 H new ATOM 0 HG22 ILE A 5 -2.138 1.550 -1.344 1.00 0.20 H new ATOM 0 HG23 ILE A 5 -2.604 -0.153 -1.119 1.00 0.20 H new ATOM 0 HD11 ILE A 5 -1.844 -2.562 1.663 1.00 0.20 H new ATOM 0 HD12 ILE A 5 -2.282 -1.957 0.048 1.00 0.20 H new ATOM 0 HD13 ILE A 5 -0.569 -2.147 0.493 1.00 0.20 H new ATOM 95 N HIS A 6 0.377 0.847 -2.718 1.00 0.19 N ATOM 96 CA HIS A 6 0.642 1.772 -3.792 1.00 0.29 C ATOM 97 C HIS A 6 -0.674 1.965 -4.553 1.00 0.36 C ATOM 98 O HIS A 6 -0.961 1.263 -5.516 1.00 0.56 O ATOM 99 CB HIS A 6 1.805 1.240 -4.641 1.00 0.38 C ATOM 100 CG HIS A 6 1.629 -0.174 -5.129 1.00 0.41 C ATOM 101 ND1 HIS A 6 0.821 -0.551 -6.172 1.00 0.43 N ATOM 102 CD2 HIS A 6 2.111 -1.312 -4.541 1.00 0.47 C ATOM 103 CE1 HIS A 6 0.761 -1.887 -6.172 1.00 0.50 C ATOM 104 NE2 HIS A 6 1.552 -2.403 -5.214 1.00 0.52 N ATOM 0 H HIS A 6 0.025 -0.058 -3.030 1.00 0.19 H new ATOM 0 HA HIS A 6 0.966 2.753 -3.445 1.00 0.29 H new ATOM 0 HB2 HIS A 6 1.937 1.894 -5.503 1.00 0.38 H new ATOM 0 HB3 HIS A 6 2.722 1.297 -4.054 1.00 0.38 H new ATOM 0 HD1 HIS A 6 0.352 0.074 -6.828 1.00 0.43 H new ATOM 0 HD2 HIS A 6 2.798 -1.359 -3.709 1.00 0.47 H new ATOM 0 HE1 HIS A 6 0.158 -2.473 -6.850 1.00 0.50 H new ATOM 112 N PRO A 7 -1.543 2.878 -4.112 1.00 0.28 N ATOM 113 CA PRO A 7 -2.775 3.177 -4.822 1.00 0.33 C ATOM 114 C PRO A 7 -2.461 4.144 -5.968 1.00 0.33 C ATOM 115 O PRO A 7 -2.975 5.259 -6.011 1.00 0.64 O ATOM 116 CB PRO A 7 -3.693 3.763 -3.748 1.00 0.33 C ATOM 117 CG PRO A 7 -2.727 4.427 -2.765 1.00 0.27 C ATOM 118 CD PRO A 7 -1.414 3.663 -2.902 1.00 0.21 C ATOM 0 HA PRO A 7 -3.255 2.319 -5.292 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -4.393 4.484 -4.170 1.00 0.33 H new ATOM 0 HB3 PRO A 7 -4.287 2.988 -3.263 1.00 0.33 H new ATOM 0 HG2 PRO A 7 -2.593 5.483 -3.000 1.00 0.27 H new ATOM 0 HG3 PRO A 7 -3.107 4.373 -1.745 1.00 0.27 H new ATOM 0 HD2 PRO A 7 -0.568 4.347 -2.967 1.00 0.21 H new ATOM 0 HD3 PRO A 7 -1.241 3.023 -2.037 1.00 0.21 H new ATOM 126 N PHE A 8 -1.573 3.723 -6.871 1.00 0.28 N ATOM 127 CA PHE A 8 -1.113 4.463 -8.028 1.00 0.39 C ATOM 128 C PHE A 8 -0.591 3.454 -9.047 1.00 1.53 C ATOM 129 O PHE A 8 -0.318 2.307 -8.621 1.00 3.02 O ATOM 130 CB PHE A 8 -0.010 5.456 -7.621 1.00 1.83 C ATOM 131 CG PHE A 8 -0.382 6.900 -7.879 1.00 2.81 C ATOM 132 CD1 PHE A 8 -0.764 7.297 -9.173 1.00 3.22 C ATOM 133 CD2 PHE A 8 -0.351 7.848 -6.838 1.00 4.32 C ATOM 134 CE1 PHE A 8 -1.120 8.633 -9.427 1.00 4.06 C ATOM 135 CE2 PHE A 8 -0.699 9.187 -7.092 1.00 5.21 C ATOM 136 CZ PHE A 8 -1.086 9.579 -8.387 1.00 4.74 C ATOM 137 OXT PHE A 8 -0.461 3.859 -10.221 1.00 2.47 O ATOM 0 H PHE A 8 -1.136 2.804 -6.803 1.00 0.28 H new ATOM 0 HA PHE A 8 -1.928 5.042 -8.463 1.00 0.39 H new ATOM 0 HB2 PHE A 8 0.211 5.329 -6.561 1.00 1.83 H new ATOM 0 HB3 PHE A 8 0.903 5.219 -8.168 1.00 1.83 H new ATOM 0 HD1 PHE A 8 -0.784 6.573 -9.974 1.00 3.22 H new ATOM 0 HD2 PHE A 8 -0.059 7.546 -5.843 1.00 4.32 H new ATOM 0 HE1 PHE A 8 -1.419 8.933 -10.420 1.00 4.06 H new ATOM 0 HE2 PHE A 8 -0.669 9.914 -6.294 1.00 5.21 H new ATOM 0 HZ PHE A 8 -1.357 10.606 -8.582 1.00 4.74 H new TER 147 PHE A 8