USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 PHE N :NH3+ -127:sc= 0.071 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.459 -0.212 0.144 1.00 41.11 N ATOM 2 CA PHE A 1 2.205 -0.221 -1.109 1.00 50.32 C ATOM 3 C PHE A 1 1.294 -0.570 -2.282 1.00 73.31 C ATOM 4 O PHE A 1 0.126 -0.913 -2.095 1.00 34.51 O ATOM 5 CB PHE A 1 3.361 -1.220 -1.032 1.00 5.50 C ATOM 6 CG PHE A 1 3.104 -2.494 -1.784 1.00 42.12 C ATOM 7 CD1 PHE A 1 2.277 -3.472 -1.255 1.00 5.42 C ATOM 8 CD2 PHE A 1 3.690 -2.714 -3.021 1.00 34.34 C ATOM 9 CE1 PHE A 1 2.038 -4.645 -1.944 1.00 63.35 C ATOM 10 CE2 PHE A 1 3.454 -3.886 -3.715 1.00 52.31 C ATOM 11 CZ PHE A 1 2.628 -4.853 -3.176 1.00 2.11 C ATOM 0 H1 PHE A 1 1.613 0.693 0.633 1.00 41.11 H new ATOM 0 H2 PHE A 1 0.445 -0.330 -0.055 1.00 41.11 H new ATOM 0 H3 PHE A 1 1.786 -0.992 0.749 1.00 41.11 H new ATOM 0 HA PHE A 1 2.608 0.779 -1.270 1.00 50.32 H new ATOM 0 HB2 PHE A 1 4.263 -0.751 -1.426 1.00 5.50 H new ATOM 0 HB3 PHE A 1 3.556 -1.458 0.014 1.00 5.50 H new ATOM 0 HD1 PHE A 1 1.814 -3.315 -0.292 1.00 5.42 H new ATOM 0 HD2 PHE A 1 4.338 -1.962 -3.447 1.00 34.34 H new ATOM 0 HE1 PHE A 1 1.391 -5.399 -1.520 1.00 63.35 H new ATOM 0 HE2 PHE A 1 3.915 -4.046 -4.678 1.00 52.31 H new ATOM 0 HZ PHE A 1 2.444 -5.770 -3.716 1.00 2.11 H new ATOM 21 N LEU A 2 1.835 -0.480 -3.492 1.00 25.14 N ATOM 22 CA LEU A 2 1.072 -0.786 -4.697 1.00 23.14 C ATOM 23 C LEU A 2 1.565 -2.079 -5.339 1.00 55.24 C ATOM 24 O LEU A 2 2.690 -2.167 -5.831 1.00 20.35 O ATOM 25 CB LEU A 2 1.177 0.366 -5.697 1.00 2.51 C ATOM 26 CG LEU A 2 0.030 1.377 -5.679 1.00 40.30 C ATOM 27 CD1 LEU A 2 0.335 2.514 -4.716 1.00 2.00 C ATOM 28 CD2 LEU A 2 -0.228 1.916 -7.079 1.00 2.24 C ATOM 0 H LEU A 2 2.800 -0.197 -3.665 1.00 25.14 H new ATOM 0 HA LEU A 2 0.028 -0.918 -4.413 1.00 23.14 H new ATOM 0 HB2 LEU A 2 2.108 0.900 -5.509 1.00 2.51 H new ATOM 0 HB3 LEU A 2 1.248 -0.055 -6.700 1.00 2.51 H new ATOM 0 HG LEU A 2 -0.871 0.869 -5.335 1.00 40.30 H new ATOM 0 HD11 LEU A 2 -0.493 3.223 -4.717 1.00 2.00 H new ATOM 0 HD12 LEU A 2 0.469 2.114 -3.711 1.00 2.00 H new ATOM 0 HD13 LEU A 2 1.248 3.021 -5.029 1.00 2.00 H new ATOM 0 HD21 LEU A 2 -1.047 2.634 -7.047 1.00 2.24 H new ATOM 0 HD22 LEU A 2 0.671 2.408 -7.451 1.00 2.24 H new ATOM 0 HD23 LEU A 2 -0.493 1.093 -7.743 1.00 2.24 H new ATOM 40 N PRO A 3 0.702 -3.106 -5.339 1.00 51.12 N ATOM 41 CA PRO A 3 1.026 -4.412 -5.921 1.00 51.20 C ATOM 42 C PRO A 3 1.118 -4.362 -7.442 1.00 52.13 C ATOM 43 O PRO A 3 1.375 -5.376 -8.093 1.00 5.24 O ATOM 44 CB PRO A 3 -0.146 -5.295 -5.485 1.00 2.02 C ATOM 45 CG PRO A 3 -1.275 -4.347 -5.271 1.00 33.42 C ATOM 46 CD PRO A 3 -0.656 -3.071 -4.771 1.00 73.33 C ATOM 0 HA PRO A 3 1.998 -4.776 -5.589 1.00 51.20 H new ATOM 0 HB2 PRO A 3 -0.389 -6.035 -6.248 1.00 2.02 H new ATOM 0 HB3 PRO A 3 0.089 -5.843 -4.573 1.00 2.02 H new ATOM 0 HG2 PRO A 3 -1.823 -4.178 -6.198 1.00 33.42 H new ATOM 0 HG3 PRO A 3 -1.987 -4.745 -4.548 1.00 33.42 H new ATOM 0 HD2 PRO A 3 -1.211 -2.196 -5.109 1.00 73.33 H new ATOM 0 HD3 PRO A 3 -0.635 -3.034 -3.682 1.00 73.33 H new ATOM 54 N LEU A 4 0.906 -3.177 -8.004 1.00 61.15 N ATOM 55 CA LEU A 4 0.966 -2.995 -9.451 1.00 13.23 C ATOM 56 C LEU A 4 2.360 -2.557 -9.887 1.00 40.33 C ATOM 57 O LEU A 4 2.764 -2.785 -11.028 1.00 23.43 O ATOM 58 CB LEU A 4 -0.069 -1.961 -9.897 1.00 54.13 C ATOM 59 CG LEU A 4 -1.515 -2.235 -9.481 1.00 61.32 C ATOM 60 CD1 LEU A 4 -2.449 -1.194 -10.077 1.00 41.34 C ATOM 61 CD2 LEU A 4 -1.935 -3.635 -9.904 1.00 70.42 C ATOM 0 H LEU A 4 0.691 -2.328 -7.481 1.00 61.15 H new ATOM 0 HA LEU A 4 0.742 -3.952 -9.923 1.00 13.23 H new ATOM 0 HB2 LEU A 4 0.224 -0.989 -9.500 1.00 54.13 H new ATOM 0 HB3 LEU A 4 -0.033 -1.886 -10.984 1.00 54.13 H new ATOM 0 HG LEU A 4 -1.579 -2.170 -8.395 1.00 61.32 H new ATOM 0 HD11 LEU A 4 -3.473 -1.406 -9.770 1.00 41.34 H new ATOM 0 HD12 LEU A 4 -2.162 -0.203 -9.725 1.00 41.34 H new ATOM 0 HD13 LEU A 4 -2.382 -1.226 -11.165 1.00 41.34 H new ATOM 0 HD21 LEU A 4 -2.967 -3.813 -9.600 1.00 70.42 H new ATOM 0 HD22 LEU A 4 -1.855 -3.727 -10.987 1.00 70.42 H new ATOM 0 HD23 LEU A 4 -1.285 -4.369 -9.428 1.00 70.42 H new ATOM 73 N ILE A 5 3.091 -1.928 -8.972 1.00 74.35 N ATOM 74 CA ILE A 5 4.441 -1.462 -9.262 1.00 53.44 C ATOM 75 C ILE A 5 5.402 -2.633 -9.434 1.00 2.24 C ATOM 76 O ILE A 5 6.300 -2.595 -10.274 1.00 2.33 O ATOM 77 CB ILE A 5 4.968 -0.537 -8.149 1.00 61.41 C ATOM 78 CG1 ILE A 5 5.585 -1.365 -7.019 1.00 40.53 C ATOM 79 CG2 ILE A 5 3.848 0.344 -7.617 1.00 72.40 C ATOM 80 CD1 ILE A 5 5.960 -0.544 -5.805 1.00 41.01 C ATOM 0 H ILE A 5 2.771 -1.730 -8.024 1.00 74.35 H new ATOM 0 HA ILE A 5 4.388 -0.900 -10.195 1.00 53.44 H new ATOM 0 HB ILE A 5 5.742 0.107 -8.567 1.00 61.41 H new ATOM 0 HG12 ILE A 5 4.879 -2.140 -6.720 1.00 40.53 H new ATOM 0 HG13 ILE A 5 6.474 -1.871 -7.394 1.00 40.53 H new ATOM 0 HG21 ILE A 5 4.237 0.992 -6.831 1.00 72.40 H new ATOM 0 HG22 ILE A 5 3.450 0.955 -8.427 1.00 72.40 H new ATOM 0 HG23 ILE A 5 3.054 -0.283 -7.211 1.00 72.40 H new ATOM 0 HD11 ILE A 5 6.391 -1.195 -5.044 1.00 41.01 H new ATOM 0 HD12 ILE A 5 6.690 0.214 -6.090 1.00 41.01 H new ATOM 0 HD13 ILE A 5 5.070 -0.059 -5.405 1.00 41.01 H new ATOM 92 N GLY A 6 5.206 -3.675 -8.631 1.00 50.13 N ATOM 93 CA GLY A 6 6.062 -4.844 -8.711 1.00 3.21 C ATOM 94 C GLY A 6 5.657 -5.785 -9.828 1.00 52.41 C ATOM 95 O GLY A 6 6.407 -6.693 -10.187 1.00 13.33 O ATOM 0 H GLY A 6 4.470 -3.730 -7.927 1.00 50.13 H new ATOM 0 HA2 GLY A 6 7.093 -4.525 -8.865 1.00 3.21 H new ATOM 0 HA3 GLY A 6 6.032 -5.378 -7.761 1.00 3.21 H new ATOM 99 N ARG A 7 4.467 -5.569 -10.379 1.00 13.42 N ATOM 100 CA ARG A 7 3.962 -6.406 -11.460 1.00 33.42 C ATOM 101 C ARG A 7 4.155 -5.725 -12.811 1.00 65.24 C ATOM 102 O ARG A 7 4.385 -6.386 -13.824 1.00 74.25 O ATOM 103 CB ARG A 7 2.480 -6.719 -11.242 1.00 1.10 C ATOM 104 CG ARG A 7 1.712 -6.959 -12.532 1.00 24.45 C ATOM 105 CD ARG A 7 1.078 -5.678 -13.049 1.00 74.11 C ATOM 106 NE ARG A 7 -0.222 -5.923 -13.669 1.00 0.31 N ATOM 107 CZ ARG A 7 -1.299 -6.305 -12.992 1.00 21.03 C ATOM 108 NH1 ARG A 7 -1.232 -6.485 -11.680 1.00 2.02 N ATOM 109 NH2 ARG A 7 -2.446 -6.508 -13.627 1.00 12.32 N ATOM 0 H ARG A 7 3.835 -4.821 -10.094 1.00 13.42 H new ATOM 0 HA ARG A 7 4.528 -7.338 -11.458 1.00 33.42 H new ATOM 0 HB2 ARG A 7 2.393 -7.601 -10.608 1.00 1.10 H new ATOM 0 HB3 ARG A 7 2.018 -5.892 -10.703 1.00 1.10 H new ATOM 0 HG2 ARG A 7 2.385 -7.364 -13.288 1.00 24.45 H new ATOM 0 HG3 ARG A 7 0.937 -7.707 -12.362 1.00 24.45 H new ATOM 0 HD2 ARG A 7 0.960 -4.974 -12.225 1.00 74.11 H new ATOM 0 HD3 ARG A 7 1.744 -5.211 -13.775 1.00 74.11 H new ATOM 0 HE ARG A 7 -0.307 -5.794 -14.677 1.00 0.31 H new ATOM 0 HH11 ARG A 7 -0.352 -6.330 -11.188 1.00 2.02 H new ATOM 0 HH12 ARG A 7 -2.061 -6.778 -11.163 1.00 2.02 H new ATOM 0 HH21 ARG A 7 -2.501 -6.371 -14.636 1.00 12.32 H new ATOM 0 HH22 ARG A 7 -3.272 -6.801 -13.106 1.00 12.32 H new ATOM 123 N VAL A 8 4.061 -4.399 -12.819 1.00 63.30 N ATOM 124 CA VAL A 8 4.227 -3.628 -14.045 1.00 73.13 C ATOM 125 C VAL A 8 5.453 -4.091 -14.824 1.00 52.23 C ATOM 126 O VAL A 8 5.484 -4.021 -16.054 1.00 10.53 O ATOM 127 CB VAL A 8 4.359 -2.123 -13.748 1.00 52.41 C ATOM 128 CG1 VAL A 8 5.661 -1.835 -13.016 1.00 51.13 C ATOM 129 CG2 VAL A 8 4.272 -1.316 -15.035 1.00 74.30 C ATOM 0 H VAL A 8 3.871 -3.836 -11.990 1.00 63.30 H new ATOM 0 HA VAL A 8 3.334 -3.795 -14.647 1.00 73.13 H new ATOM 0 HB VAL A 8 3.533 -1.824 -13.102 1.00 52.41 H new ATOM 0 HG11 VAL A 8 5.737 -0.766 -12.815 1.00 51.13 H new ATOM 0 HG12 VAL A 8 5.678 -2.384 -12.074 1.00 51.13 H new ATOM 0 HG13 VAL A 8 6.503 -2.148 -13.634 1.00 51.13 H new ATOM 0 HG21 VAL A 8 4.367 -0.255 -14.806 1.00 74.30 H new ATOM 0 HG22 VAL A 8 5.076 -1.616 -15.707 1.00 74.30 H new ATOM 0 HG23 VAL A 8 3.311 -1.499 -15.515 1.00 74.30 H new ATOM 139 N LEU A 9 6.462 -4.564 -14.102 1.00 32.44 N ATOM 140 CA LEU A 9 7.692 -5.040 -14.725 1.00 21.13 C ATOM 141 C LEU A 9 7.391 -6.075 -15.804 1.00 51.44 C ATOM 142 O LEU A 9 7.975 -6.044 -16.887 1.00 64.53 O ATOM 143 CB LEU A 9 8.621 -5.643 -13.670 1.00 3.03 C ATOM 144 CG LEU A 9 10.120 -5.535 -13.954 1.00 53.34 C ATOM 145 CD1 LEU A 9 10.475 -6.278 -15.233 1.00 23.35 C ATOM 146 CD2 LEU A 9 10.540 -4.075 -14.050 1.00 25.44 C ATOM 0 H LEU A 9 6.453 -4.628 -13.084 1.00 32.44 H new ATOM 0 HA LEU A 9 8.186 -4.188 -15.192 1.00 21.13 H new ATOM 0 HB2 LEU A 9 8.417 -5.158 -12.715 1.00 3.03 H new ATOM 0 HB3 LEU A 9 8.369 -6.697 -13.553 1.00 3.03 H new ATOM 0 HG LEU A 9 10.662 -5.995 -13.128 1.00 53.34 H new ATOM 0 HD11 LEU A 9 11.545 -6.190 -15.419 1.00 23.35 H new ATOM 0 HD12 LEU A 9 10.210 -7.330 -15.128 1.00 23.35 H new ATOM 0 HD13 LEU A 9 9.925 -5.847 -16.069 1.00 23.35 H new ATOM 0 HD21 LEU A 9 11.609 -4.017 -14.252 1.00 25.44 H new ATOM 0 HD22 LEU A 9 9.991 -3.591 -14.858 1.00 25.44 H new ATOM 0 HD23 LEU A 9 10.321 -3.571 -13.109 1.00 25.44 H new ATOM 158 N SER A 10 6.474 -6.988 -15.502 1.00 53.12 N ATOM 159 CA SER A 10 6.096 -8.033 -16.446 1.00 54.03 C ATOM 160 C SER A 10 4.755 -7.715 -17.101 1.00 13.41 C ATOM 161 O SER A 10 4.501 -8.100 -18.241 1.00 73.12 O ATOM 162 CB SER A 10 6.021 -9.387 -15.738 1.00 24.00 C ATOM 163 OG SER A 10 6.714 -10.384 -16.469 1.00 44.32 O ATOM 0 H SER A 10 5.979 -7.025 -14.611 1.00 53.12 H new ATOM 0 HA SER A 10 6.859 -8.079 -17.223 1.00 54.03 H new ATOM 0 HB2 SER A 10 6.447 -9.302 -14.738 1.00 24.00 H new ATOM 0 HB3 SER A 10 4.978 -9.680 -15.616 1.00 24.00 H new ATOM 0 HG SER A 10 6.653 -11.239 -15.995 1.00 44.32 H new ATOM 169 N GLY A 11 3.899 -7.007 -16.369 1.00 70.30 N ATOM 170 CA GLY A 11 2.594 -6.649 -16.894 1.00 3.54 C ATOM 171 C GLY A 11 2.684 -5.690 -18.064 1.00 53.31 C ATOM 172 O GLY A 11 1.770 -5.617 -18.887 1.00 23.33 O ATOM 0 H GLY A 11 4.086 -6.675 -15.423 1.00 70.30 H new ATOM 0 HA2 GLY A 11 2.072 -7.553 -17.208 1.00 3.54 H new ATOM 0 HA3 GLY A 11 1.999 -6.196 -16.101 1.00 3.54 H new ATOM 176 N ILE A 12 3.786 -4.951 -18.139 1.00 14.22 N ATOM 177 CA ILE A 12 3.990 -3.991 -19.217 1.00 72.50 C ATOM 178 C ILE A 12 4.567 -4.670 -20.455 1.00 21.04 C ATOM 179 O ILE A 12 4.338 -4.229 -21.582 1.00 5.23 O ATOM 180 CB ILE A 12 4.930 -2.851 -18.785 1.00 41.21 C ATOM 181 CG1 ILE A 12 4.824 -1.676 -19.760 1.00 21.31 C ATOM 182 CG2 ILE A 12 6.365 -3.350 -18.703 1.00 11.25 C ATOM 183 CD1 ILE A 12 4.375 -0.388 -19.107 1.00 53.11 C ATOM 0 H ILE A 12 4.551 -4.999 -17.466 1.00 14.22 H new ATOM 0 HA ILE A 12 3.012 -3.573 -19.457 1.00 72.50 H new ATOM 0 HB ILE A 12 4.628 -2.507 -17.796 1.00 41.21 H new ATOM 0 HG12 ILE A 12 5.794 -1.516 -20.231 1.00 21.31 H new ATOM 0 HG13 ILE A 12 4.123 -1.935 -20.554 1.00 21.31 H new ATOM 0 HG21 ILE A 12 7.018 -2.533 -18.396 1.00 11.25 H new ATOM 0 HG22 ILE A 12 6.428 -4.158 -17.974 1.00 11.25 H new ATOM 0 HG23 ILE A 12 6.679 -3.718 -19.680 1.00 11.25 H new ATOM 0 HD11 ILE A 12 4.322 0.401 -19.857 1.00 53.11 H new ATOM 0 HD12 ILE A 12 3.391 -0.530 -18.660 1.00 53.11 H new ATOM 0 HD13 ILE A 12 5.088 -0.105 -18.332 1.00 53.11 H new