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+ -129:sc= 0.0549 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.682 0.407 0.050 1.00 51.14 N ATOM 2 CA PHE A 1 2.389 0.326 -1.223 1.00 52.34 C ATOM 3 C PHE A 1 1.451 -0.129 -2.338 1.00 43.41 C ATOM 4 O PHE A 1 0.299 -0.486 -2.089 1.00 0.40 O ATOM 5 CB PHE A 1 3.573 -0.636 -1.113 1.00 62.01 C ATOM 6 CG PHE A 1 3.327 -1.967 -1.764 1.00 34.12 C ATOM 7 CD1 PHE A 1 2.543 -2.924 -1.139 1.00 55.32 C ATOM 8 CD2 PHE A 1 3.878 -2.262 -3.000 1.00 43.42 C ATOM 9 CE1 PHE A 1 2.315 -4.150 -1.736 1.00 12.45 C ATOM 10 CE2 PHE A 1 3.654 -3.486 -3.602 1.00 14.34 C ATOM 11 CZ PHE A 1 2.870 -4.430 -2.969 1.00 31.43 C ATOM 0 H1 PHE A 1 1.854 1.336 0.484 1.00 51.14 H new ATOM 0 H2 PHE A 1 0.662 0.284 -0.111 1.00 51.14 H new ATOM 0 H3 PHE A 1 2.025 -0.341 0.686 1.00 51.14 H new ATOM 0 HA PHE A 1 2.760 1.321 -1.468 1.00 52.34 H new ATOM 0 HB2 PHE A 1 4.449 -0.174 -1.568 1.00 62.01 H new ATOM 0 HB3 PHE A 1 3.806 -0.793 -0.060 1.00 62.01 H new ATOM 0 HD1 PHE A 1 2.105 -2.710 -0.175 1.00 55.32 H new ATOM 0 HD2 PHE A 1 4.491 -1.526 -3.500 1.00 43.42 H new ATOM 0 HE1 PHE A 1 1.703 -4.888 -1.238 1.00 12.45 H new ATOM 0 HE2 PHE A 1 4.091 -3.703 -4.565 1.00 14.34 H new ATOM 0 HZ PHE A 1 2.691 -5.386 -3.438 1.00 31.43 H new ATOM 21 N LEU A 2 1.953 -0.113 -3.568 1.00 1.40 N ATOM 22 CA LEU A 2 1.161 -0.523 -4.723 1.00 5.23 C ATOM 23 C LEU A 2 1.668 -1.846 -5.288 1.00 0.11 C ATOM 24 O LEU A 2 2.780 -1.942 -5.808 1.00 31.04 O ATOM 25 CB LEU A 2 1.205 0.557 -5.805 1.00 53.21 C ATOM 26 CG LEU A 2 0.028 1.534 -5.826 1.00 62.34 C ATOM 27 CD1 LEU A 2 -1.277 0.792 -6.071 1.00 63.05 C ATOM 28 CD2 LEU A 2 -0.038 2.317 -4.524 1.00 12.34 C ATOM 0 H LEU A 2 2.904 0.179 -3.791 1.00 1.40 H new ATOM 0 HA LEU A 2 0.130 -0.660 -4.396 1.00 5.23 H new ATOM 0 HB2 LEU A 2 2.124 1.129 -5.682 1.00 53.21 H new ATOM 0 HB3 LEU A 2 1.262 0.067 -6.777 1.00 53.21 H new ATOM 0 HG LEU A 2 0.180 2.239 -6.643 1.00 62.34 H new ATOM 0 HD11 LEU A 2 -2.103 1.503 -6.083 1.00 63.05 H new ATOM 0 HD12 LEU A 2 -1.228 0.277 -7.030 1.00 63.05 H new ATOM 0 HD13 LEU A 2 -1.436 0.064 -5.276 1.00 63.05 H new ATOM 0 HD21 LEU A 2 -0.881 3.007 -4.557 1.00 12.34 H new ATOM 0 HD22 LEU A 2 -0.166 1.627 -3.690 1.00 12.34 H new ATOM 0 HD23 LEU A 2 0.886 2.879 -4.390 1.00 12.34 H new ATOM 40 N PRO A 3 0.833 -2.891 -5.187 1.00 4.00 N ATOM 41 CA PRO A 3 1.174 -4.227 -5.685 1.00 51.00 C ATOM 42 C PRO A 3 1.218 -4.284 -7.208 1.00 50.12 C ATOM 43 O PRO A 3 1.483 -5.335 -7.793 1.00 72.20 O ATOM 44 CB PRO A 3 0.040 -5.105 -5.150 1.00 11.23 C ATOM 45 CG PRO A 3 -1.107 -4.172 -4.967 1.00 32.10 C ATOM 46 CD PRO A 3 -0.507 -2.849 -4.579 1.00 53.24 C ATOM 0 HA PRO A 3 2.165 -4.542 -5.360 1.00 51.00 H new ATOM 0 HB2 PRO A 3 -0.207 -5.903 -5.850 1.00 11.23 H new ATOM 0 HB3 PRO A 3 0.318 -5.581 -4.209 1.00 11.23 H new ATOM 0 HG2 PRO A 3 -1.688 -4.083 -5.885 1.00 32.10 H new ATOM 0 HG3 PRO A 3 -1.785 -4.534 -4.195 1.00 32.10 H new ATOM 0 HD2 PRO A 3 -1.095 -2.014 -4.960 1.00 53.24 H new ATOM 0 HD3 PRO A 3 -0.454 -2.734 -3.496 1.00 53.24 H new ATOM 54 N LEU A 4 0.958 -3.148 -7.846 1.00 14.02 N ATOM 55 CA LEU A 4 0.968 -3.068 -9.302 1.00 61.44 C ATOM 56 C LEU A 4 2.336 -2.629 -9.814 1.00 3.02 C ATOM 57 O LEU A 4 2.712 -2.929 -10.948 1.00 14.04 O ATOM 58 CB LEU A 4 -0.107 -2.094 -9.787 1.00 72.54 C ATOM 59 CG LEU A 4 -1.532 -2.374 -9.307 1.00 3.11 C ATOM 60 CD1 LEU A 4 -2.511 -1.404 -9.949 1.00 14.21 C ATOM 61 CD2 LEU A 4 -1.925 -3.812 -9.612 1.00 0.11 C ATOM 0 H LEU A 4 0.738 -2.269 -7.377 1.00 14.02 H new ATOM 0 HA LEU A 4 0.754 -4.061 -9.697 1.00 61.44 H new ATOM 0 HB2 LEU A 4 0.171 -1.089 -9.469 1.00 72.54 H new ATOM 0 HB3 LEU A 4 -0.105 -2.095 -10.877 1.00 72.54 H new ATOM 0 HG LEU A 4 -1.566 -2.231 -8.227 1.00 3.11 H new ATOM 0 HD11 LEU A 4 -3.520 -1.618 -9.596 1.00 14.21 H new ATOM 0 HD12 LEU A 4 -2.241 -0.383 -9.679 1.00 14.21 H new ATOM 0 HD13 LEU A 4 -2.475 -1.515 -11.033 1.00 14.21 H new ATOM 0 HD21 LEU A 4 -2.942 -3.993 -9.263 1.00 0.11 H new ATOM 0 HD22 LEU A 4 -1.874 -3.983 -10.687 1.00 0.11 H new ATOM 0 HD23 LEU A 4 -1.241 -4.492 -9.104 1.00 0.11 H new ATOM 73 N ILE A 5 3.078 -1.919 -8.970 1.00 35.00 N ATOM 74 CA ILE A 5 4.405 -1.442 -9.336 1.00 3.32 C ATOM 75 C ILE A 5 5.392 -2.598 -9.454 1.00 71.44 C ATOM 76 O ILE A 5 6.263 -2.599 -10.323 1.00 52.33 O ATOM 77 CB ILE A 5 4.942 -0.427 -8.309 1.00 33.55 C ATOM 78 CG1 ILE A 5 5.614 -1.156 -7.143 1.00 70.10 C ATOM 79 CG2 ILE A 5 3.815 0.462 -7.805 1.00 2.51 C ATOM 80 CD1 ILE A 5 6.004 -0.242 -6.003 1.00 41.50 C ATOM 0 H ILE A 5 2.782 -1.662 -8.028 1.00 35.00 H new ATOM 0 HA ILE A 5 4.307 -0.950 -10.304 1.00 3.32 H new ATOM 0 HB ILE A 5 5.686 0.203 -8.797 1.00 33.55 H new ATOM 0 HG12 ILE A 5 4.938 -1.924 -6.767 1.00 70.10 H new ATOM 0 HG13 ILE A 5 6.504 -1.667 -7.509 1.00 70.10 H new ATOM 0 HG21 ILE A 5 4.210 1.174 -7.080 1.00 2.51 H new ATOM 0 HG22 ILE A 5 3.376 1.003 -8.643 1.00 2.51 H new ATOM 0 HG23 ILE A 5 3.051 -0.153 -7.330 1.00 2.51 H new ATOM 0 HD11 ILE A 5 6.474 -0.827 -5.212 1.00 41.50 H new ATOM 0 HD12 ILE A 5 6.705 0.511 -6.364 1.00 41.50 H new ATOM 0 HD13 ILE A 5 5.114 0.250 -5.610 1.00 41.50 H new ATOM 92 N GLY A 6 5.248 -3.585 -8.575 1.00 14.04 N ATOM 93 CA GLY A 6 6.132 -4.735 -8.599 1.00 32.54 C ATOM 94 C GLY A 6 5.718 -5.764 -9.633 1.00 15.43 C ATOM 95 O GLY A 6 6.480 -6.676 -9.950 1.00 60.51 O ATOM 0 H GLY A 6 4.534 -3.608 -7.846 1.00 14.04 H new ATOM 0 HA2 GLY A 6 7.149 -4.403 -8.808 1.00 32.54 H new ATOM 0 HA3 GLY A 6 6.145 -5.200 -7.613 1.00 32.54 H new ATOM 99 N ARG A 7 4.506 -5.617 -10.158 1.00 53.22 N ATOM 100 CA ARG A 7 3.990 -6.542 -11.160 1.00 64.02 C ATOM 101 C ARG A 7 4.124 -5.955 -12.562 1.00 63.02 C ATOM 102 O ARG A 7 4.340 -6.681 -13.533 1.00 21.13 O ATOM 103 CB ARG A 7 2.525 -6.874 -10.873 1.00 30.23 C ATOM 104 CG ARG A 7 1.725 -7.227 -12.116 1.00 63.40 C ATOM 105 CD ARG A 7 1.039 -6.004 -12.703 1.00 41.02 C ATOM 106 NE ARG A 7 -0.360 -6.266 -13.031 1.00 42.41 N ATOM 107 CZ ARG A 7 -1.064 -5.531 -13.885 1.00 33.22 C ATOM 108 NH1 ARG A 7 -0.503 -4.496 -14.494 1.00 12.44 N ATOM 109 NH2 ARG A 7 -2.333 -5.832 -14.131 1.00 62.43 N ATOM 0 H ARG A 7 3.863 -4.866 -9.906 1.00 53.22 H new ATOM 0 HA ARG A 7 4.579 -7.458 -11.110 1.00 64.02 H new ATOM 0 HB2 ARG A 7 2.481 -7.709 -10.174 1.00 30.23 H new ATOM 0 HB3 ARG A 7 2.058 -6.021 -10.381 1.00 30.23 H new ATOM 0 HG2 ARG A 7 2.386 -7.668 -12.862 1.00 63.40 H new ATOM 0 HG3 ARG A 7 0.978 -7.980 -11.867 1.00 63.40 H new ATOM 0 HD2 ARG A 7 1.096 -5.180 -11.992 1.00 41.02 H new ATOM 0 HD3 ARG A 7 1.569 -5.687 -13.601 1.00 41.02 H new ATOM 0 HE ARG A 7 -0.821 -7.056 -12.580 1.00 42.41 H new ATOM 0 HH11 ARG A 7 0.472 -4.262 -14.308 1.00 12.44 H new ATOM 0 HH12 ARG A 7 -1.046 -3.934 -15.149 1.00 12.44 H new ATOM 0 HH21 ARG A 7 -2.768 -6.628 -13.664 1.00 62.43 H new ATOM 0 HH22 ARG A 7 -2.873 -5.267 -14.787 1.00 62.43 H new ATOM 123 N VAL A 8 3.994 -4.636 -12.661 1.00 4.22 N ATOM 124 CA VAL A 8 4.101 -3.951 -13.943 1.00 45.34 C ATOM 125 C VAL A 8 5.315 -4.439 -14.727 1.00 54.54 C ATOM 126 O VAL A 8 5.305 -4.457 -15.959 1.00 63.10 O ATOM 127 CB VAL A 8 4.203 -2.425 -13.758 1.00 63.11 C ATOM 128 CG1 VAL A 8 5.519 -2.055 -13.091 1.00 11.34 C ATOM 129 CG2 VAL A 8 4.056 -1.715 -15.096 1.00 22.44 C ATOM 0 H VAL A 8 3.814 -4.020 -11.868 1.00 4.22 H new ATOM 0 HA VAL A 8 3.194 -4.182 -14.502 1.00 45.34 H new ATOM 0 HB VAL A 8 3.390 -2.100 -13.109 1.00 63.11 H new ATOM 0 HG11 VAL A 8 5.573 -0.973 -12.969 1.00 11.34 H new ATOM 0 HG12 VAL A 8 5.579 -2.534 -12.114 1.00 11.34 H new ATOM 0 HG13 VAL A 8 6.349 -2.392 -13.712 1.00 11.34 H new ATOM 0 HG21 VAL A 8 4.131 -0.638 -14.946 1.00 22.44 H new ATOM 0 HG22 VAL A 8 4.847 -2.043 -15.771 1.00 22.44 H new ATOM 0 HG23 VAL A 8 3.085 -1.955 -15.530 1.00 22.44 H new ATOM 139 N LEU A 9 6.358 -4.833 -14.006 1.00 61.45 N ATOM 140 CA LEU A 9 7.581 -5.323 -14.634 1.00 54.23 C ATOM 141 C LEU A 9 7.273 -6.439 -15.628 1.00 5.14 C ATOM 142 O LEU A 9 7.823 -6.472 -16.729 1.00 32.13 O ATOM 143 CB LEU A 9 8.558 -5.826 -13.570 1.00 75.22 C ATOM 144 CG LEU A 9 10.042 -5.729 -13.922 1.00 43.44 C ATOM 145 CD1 LEU A 9 10.362 -6.594 -15.131 1.00 42.03 C ATOM 146 CD2 LEU A 9 10.435 -4.281 -14.181 1.00 60.32 C ATOM 0 H LEU A 9 6.382 -4.823 -12.986 1.00 61.45 H new ATOM 0 HA LEU A 9 8.039 -4.496 -15.176 1.00 54.23 H new ATOM 0 HB2 LEU A 9 8.385 -5.264 -12.652 1.00 75.22 H new ATOM 0 HB3 LEU A 9 8.324 -6.868 -13.354 1.00 75.22 H new ATOM 0 HG LEU A 9 10.621 -6.096 -13.075 1.00 43.44 H new ATOM 0 HD11 LEU A 9 11.423 -6.512 -15.366 1.00 42.03 H new ATOM 0 HD12 LEU A 9 10.119 -7.633 -14.910 1.00 42.03 H new ATOM 0 HD13 LEU A 9 9.774 -6.258 -15.985 1.00 42.03 H new ATOM 0 HD21 LEU A 9 11.495 -4.231 -14.430 1.00 60.32 H new ATOM 0 HD22 LEU A 9 9.848 -3.888 -15.011 1.00 60.32 H new ATOM 0 HD23 LEU A 9 10.244 -3.687 -13.288 1.00 60.32 H new ATOM 158 N SER A 10 6.391 -7.350 -15.232 1.00 33.35 N ATOM 159 CA SER A 10 6.011 -8.469 -16.086 1.00 62.14 C ATOM 160 C SER A 10 4.643 -8.231 -16.717 1.00 35.11 C ATOM 161 O SER A 10 4.363 -8.704 -17.818 1.00 0.22 O ATOM 162 CB SER A 10 5.996 -9.770 -15.282 1.00 74.41 C ATOM 163 OG SER A 10 6.742 -10.783 -15.935 1.00 41.42 O ATOM 0 H SER A 10 5.926 -7.335 -14.324 1.00 33.35 H new ATOM 0 HA SER A 10 6.749 -8.552 -16.883 1.00 62.14 H new ATOM 0 HB2 SER A 10 6.410 -9.592 -14.289 1.00 74.41 H new ATOM 0 HB3 SER A 10 4.968 -10.104 -15.144 1.00 74.41 H new ATOM 0 HG SER A 10 6.718 -11.604 -15.400 1.00 41.42 H new ATOM 169 N GLY A 11 3.792 -7.494 -16.009 1.00 51.33 N ATOM 170 CA GLY A 11 2.462 -7.205 -16.514 1.00 63.23 C ATOM 171 C GLY A 11 2.490 -6.340 -17.759 1.00 31.22 C ATOM 172 O GLY A 11 1.535 -6.330 -18.537 1.00 3.35 O ATOM 0 H GLY A 11 4.000 -7.092 -15.095 1.00 51.33 H new ATOM 0 HA2 GLY A 11 1.950 -8.141 -16.737 1.00 63.23 H new ATOM 0 HA3 GLY A 11 1.884 -6.702 -15.739 1.00 63.23 H new ATOM 176 N ILE A 12 3.585 -5.612 -17.947 1.00 2.10 N ATOM 177 CA ILE A 12 3.732 -4.739 -19.105 1.00 61.54 C ATOM 178 C ILE A 12 4.337 -5.491 -20.286 1.00 43.13 C ATOM 179 O ILE A 12 4.078 -5.162 -21.445 1.00 2.44 O ATOM 180 CB ILE A 12 4.613 -3.518 -18.782 1.00 64.44 C ATOM 181 CG1 ILE A 12 4.438 -2.438 -19.852 1.00 21.41 C ATOM 182 CG2 ILE A 12 6.073 -3.933 -18.674 1.00 43.43 C ATOM 183 CD1 ILE A 12 4.378 -1.035 -19.290 1.00 25.33 C ATOM 0 H ILE A 12 4.384 -5.609 -17.312 1.00 2.10 H new ATOM 0 HA ILE A 12 2.732 -4.395 -19.370 1.00 61.54 H new ATOM 0 HB ILE A 12 4.300 -3.106 -17.823 1.00 64.44 H new ATOM 0 HG12 ILE A 12 5.264 -2.502 -20.560 1.00 21.41 H new ATOM 0 HG13 ILE A 12 3.523 -2.636 -20.411 1.00 21.41 H new ATOM 0 HG21 ILE A 12 6.684 -3.059 -18.445 1.00 43.43 H new ATOM 0 HG22 ILE A 12 6.184 -4.671 -17.880 1.00 43.43 H new ATOM 0 HG23 ILE A 12 6.399 -4.366 -19.620 1.00 43.43 H new ATOM 0 HD11 ILE A 12 4.253 -0.322 -20.105 1.00 25.33 H new ATOM 0 HD12 ILE A 12 3.535 -0.954 -18.604 1.00 25.33 H new ATOM 0 HD13 ILE A 12 5.303 -0.817 -18.756 1.00 25.33 H new