USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 LYS N :NH3+ 176:sc= -1.15 (180deg=-1.22) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 148:sc= -1.99 (180deg=-4.05!) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.510 0.108 -0.100 1.00 43.01 N ATOM 2 CA LYS A 1 2.174 0.042 -1.397 1.00 15.41 C ATOM 3 C LYS A 1 3.103 -1.164 -1.472 1.00 63.41 C ATOM 4 O LYS A 1 3.808 -1.357 -2.464 1.00 31.31 O ATOM 5 CB LYS A 1 2.965 1.327 -1.653 1.00 65.43 C ATOM 6 CG LYS A 1 3.985 1.639 -0.572 1.00 20.44 C ATOM 7 CD LYS A 1 3.370 2.449 0.557 1.00 21.23 C ATOM 8 CE LYS A 1 3.720 3.924 0.440 1.00 44.24 C ATOM 9 NZ LYS A 1 5.033 4.235 1.071 1.00 33.23 N ATOM 0 H1 LYS A 1 0.935 0.973 -0.048 1.00 43.01 H new ATOM 0 H2 LYS A 1 0.896 -0.723 0.018 1.00 43.01 H new ATOM 0 H3 LYS A 1 2.225 0.121 0.656 1.00 43.01 H new ATOM 0 HA LYS A 1 1.408 -0.065 -2.165 1.00 15.41 H new ATOM 0 HB2 LYS A 1 3.478 1.243 -2.611 1.00 65.43 H new ATOM 0 HB3 LYS A 1 2.269 2.162 -1.736 1.00 65.43 H new ATOM 0 HG2 LYS A 1 4.391 0.709 -0.174 1.00 20.44 H new ATOM 0 HG3 LYS A 1 4.819 2.192 -1.005 1.00 20.44 H new ATOM 0 HD2 LYS A 1 2.287 2.329 0.544 1.00 21.23 H new ATOM 0 HD3 LYS A 1 3.722 2.065 1.515 1.00 21.23 H new ATOM 0 HE2 LYS A 1 3.746 4.209 -0.612 1.00 44.24 H new ATOM 0 HE3 LYS A 1 2.940 4.521 0.912 1.00 44.24 H new ATOM 0 HZ1 LYS A 1 5.235 5.250 0.970 1.00 33.23 H new ATOM 0 HZ2 LYS A 1 5.000 3.987 2.081 1.00 33.23 H new ATOM 0 HZ3 LYS A 1 5.782 3.685 0.604 1.00 33.23 H new ATOM 23 N LEU A 2 3.100 -1.975 -0.419 1.00 52.44 N ATOM 24 CA LEU A 2 3.942 -3.164 -0.367 1.00 22.42 C ATOM 25 C LEU A 2 3.636 -4.100 -1.532 1.00 23.10 C ATOM 26 O LEU A 2 4.460 -4.935 -1.904 1.00 32.03 O ATOM 27 CB LEU A 2 3.739 -3.899 0.959 1.00 33.33 C ATOM 28 CG LEU A 2 4.999 -4.472 1.609 1.00 14.05 C ATOM 29 CD1 LEU A 2 5.818 -5.250 0.592 1.00 71.23 C ATOM 30 CD2 LEU A 2 5.832 -3.360 2.229 1.00 13.43 C ATOM 0 H LEU A 2 2.524 -1.830 0.410 1.00 52.44 H new ATOM 0 HA LEU A 2 4.982 -2.846 -0.444 1.00 22.42 H new ATOM 0 HB2 LEU A 2 3.271 -3.212 1.664 1.00 33.33 H new ATOM 0 HB3 LEU A 2 3.036 -4.715 0.795 1.00 33.33 H new ATOM 0 HG LEU A 2 4.696 -5.157 2.401 1.00 14.05 H new ATOM 0 HD11 LEU A 2 6.711 -5.650 1.073 1.00 71.23 H new ATOM 0 HD12 LEU A 2 5.221 -6.071 0.195 1.00 71.23 H new ATOM 0 HD13 LEU A 2 6.111 -4.588 -0.223 1.00 71.23 H new ATOM 0 HD21 LEU A 2 6.725 -3.786 2.687 1.00 13.43 H new ATOM 0 HD22 LEU A 2 6.125 -2.650 1.455 1.00 13.43 H new ATOM 0 HD23 LEU A 2 5.244 -2.846 2.990 1.00 13.43 H new ATOM 42 N GLY A 3 2.446 -3.953 -2.106 1.00 40.31 N ATOM 43 CA GLY A 3 2.053 -4.790 -3.225 1.00 3.23 C ATOM 44 C GLY A 3 2.993 -4.656 -4.407 1.00 34.02 C ATOM 45 O GLY A 3 2.996 -5.498 -5.305 1.00 33.10 O ATOM 0 H GLY A 3 1.747 -3.269 -1.816 1.00 40.31 H new ATOM 0 HA2 GLY A 3 2.024 -5.831 -2.904 1.00 3.23 H new ATOM 0 HA3 GLY A 3 1.043 -4.525 -3.536 1.00 3.23 H new ATOM 49 N PHE A 4 3.791 -3.594 -4.409 1.00 3.13 N ATOM 50 CA PHE A 4 4.738 -3.351 -5.491 1.00 72.12 C ATOM 51 C PHE A 4 6.006 -4.177 -5.300 1.00 5.03 C ATOM 52 O PHE A 4 6.627 -4.616 -6.268 1.00 41.23 O ATOM 53 CB PHE A 4 5.090 -1.864 -5.565 1.00 41.00 C ATOM 54 CG PHE A 4 6.551 -1.605 -5.797 1.00 3.15 C ATOM 55 CD1 PHE A 4 7.133 -1.889 -7.021 1.00 62.15 C ATOM 56 CD2 PHE A 4 7.343 -1.077 -4.789 1.00 52.45 C ATOM 57 CE1 PHE A 4 8.478 -1.652 -7.237 1.00 32.43 C ATOM 58 CE2 PHE A 4 8.688 -0.837 -4.999 1.00 70.30 C ATOM 59 CZ PHE A 4 9.256 -1.125 -6.225 1.00 12.33 C ATOM 0 H PHE A 4 3.801 -2.888 -3.673 1.00 3.13 H new ATOM 0 HA PHE A 4 4.267 -3.652 -6.427 1.00 72.12 H new ATOM 0 HB2 PHE A 4 4.515 -1.402 -6.368 1.00 41.00 H new ATOM 0 HB3 PHE A 4 4.786 -1.380 -4.637 1.00 41.00 H new ATOM 0 HD1 PHE A 4 6.529 -2.300 -7.816 1.00 62.15 H new ATOM 0 HD2 PHE A 4 6.904 -0.851 -3.829 1.00 52.45 H new ATOM 0 HE1 PHE A 4 8.920 -1.879 -8.196 1.00 32.43 H new ATOM 0 HE2 PHE A 4 9.294 -0.425 -4.206 1.00 70.30 H new ATOM 0 HZ PHE A 4 10.307 -0.938 -6.392 1.00 12.33 H new ATOM 69 N PHE A 5 6.386 -4.384 -4.043 1.00 64.23 N ATOM 70 CA PHE A 5 7.582 -5.156 -3.723 1.00 52.34 C ATOM 71 C PHE A 5 7.401 -6.622 -4.104 1.00 73.22 C ATOM 72 O PHE A 5 8.200 -7.185 -4.853 1.00 54.33 O ATOM 73 CB PHE A 5 7.905 -5.040 -2.232 1.00 61.53 C ATOM 74 CG PHE A 5 8.191 -3.634 -1.788 1.00 34.42 C ATOM 75 CD1 PHE A 5 7.165 -2.711 -1.663 1.00 73.42 C ATOM 76 CD2 PHE A 5 9.485 -3.236 -1.494 1.00 53.11 C ATOM 77 CE1 PHE A 5 7.425 -1.417 -1.255 1.00 50.11 C ATOM 78 CE2 PHE A 5 9.751 -1.943 -1.085 1.00 50.31 C ATOM 79 CZ PHE A 5 8.719 -1.032 -0.965 1.00 24.45 C ATOM 0 H PHE A 5 5.883 -4.028 -3.230 1.00 64.23 H new ATOM 0 HA PHE A 5 8.412 -4.749 -4.300 1.00 52.34 H new ATOM 0 HB2 PHE A 5 7.067 -5.431 -1.655 1.00 61.53 H new ATOM 0 HB3 PHE A 5 8.768 -5.667 -2.006 1.00 61.53 H new ATOM 0 HD1 PHE A 5 6.151 -3.007 -1.887 1.00 73.42 H new ATOM 0 HD2 PHE A 5 10.295 -3.944 -1.585 1.00 53.11 H new ATOM 0 HE1 PHE A 5 6.617 -0.707 -1.163 1.00 50.11 H new ATOM 0 HE2 PHE A 5 10.764 -1.645 -0.859 1.00 50.31 H new ATOM 0 HZ PHE A 5 8.924 -0.021 -0.645 1.00 24.45 H new ATOM 89 N LYS A 6 6.345 -7.237 -3.582 1.00 55.41 N ATOM 90 CA LYS A 6 6.056 -8.637 -3.866 1.00 72.32 C ATOM 91 C LYS A 6 5.942 -8.876 -5.368 1.00 50.55 C ATOM 92 O LYS A 6 5.961 -10.017 -5.828 1.00 75.44 O ATOM 93 CB LYS A 6 4.760 -9.063 -3.172 1.00 21.21 C ATOM 94 CG LYS A 6 4.681 -8.635 -1.717 1.00 32.43 C ATOM 95 CD LYS A 6 6.022 -8.782 -1.018 1.00 62.53 C ATOM 96 CE LYS A 6 5.852 -9.210 0.431 1.00 31.53 C ATOM 97 NZ LYS A 6 5.112 -8.192 1.227 1.00 4.01 N ATOM 0 H LYS A 6 5.674 -6.787 -2.959 1.00 55.41 H new ATOM 0 HA LYS A 6 6.881 -9.237 -3.482 1.00 72.32 H new ATOM 0 HB2 LYS A 6 3.913 -8.641 -3.713 1.00 21.21 H new ATOM 0 HB3 LYS A 6 4.667 -10.148 -3.229 1.00 21.21 H new ATOM 0 HG2 LYS A 6 4.352 -7.598 -1.660 1.00 32.43 H new ATOM 0 HG3 LYS A 6 3.933 -9.236 -1.200 1.00 32.43 H new ATOM 0 HD2 LYS A 6 6.630 -9.516 -1.546 1.00 62.53 H new ATOM 0 HD3 LYS A 6 6.560 -7.835 -1.058 1.00 62.53 H new ATOM 0 HE2 LYS A 6 5.318 -10.159 0.469 1.00 31.53 H new ATOM 0 HE3 LYS A 6 6.832 -9.378 0.877 1.00 31.53 H new ATOM 0 HZ1 LYS A 6 4.556 -8.667 1.967 1.00 4.01 H new ATOM 0 HZ2 LYS A 6 5.789 -7.538 1.669 1.00 4.01 H new ATOM 0 HZ3 LYS A 6 4.473 -7.660 0.602 1.00 4.01 H new ATOM 111 N ARG A 7 5.826 -7.791 -6.128 1.00 33.11 N ATOM 112 CA ARG A 7 5.709 -7.883 -7.578 1.00 44.12 C ATOM 113 C ARG A 7 7.070 -8.146 -8.217 1.00 50.52 C ATOM 114 O ARG A 7 7.216 -9.052 -9.036 1.00 64.23 O ATOM 115 CB ARG A 7 5.108 -6.596 -8.145 1.00 54.14 C ATOM 116 CG ARG A 7 3.603 -6.666 -8.351 1.00 2.03 C ATOM 117 CD ARG A 7 3.219 -7.814 -9.272 1.00 5.35 C ATOM 118 NE ARG A 7 2.458 -7.355 -10.430 1.00 14.21 N ATOM 119 CZ ARG A 7 3.015 -6.829 -11.515 1.00 1.33 C ATOM 120 NH1 ARG A 7 4.332 -6.696 -11.589 1.00 62.13 N ATOM 121 NH2 ARG A 7 2.255 -6.434 -12.528 1.00 73.42 N ATOM 0 H ARG A 7 5.811 -6.839 -5.763 1.00 33.11 H new ATOM 0 HA ARG A 7 5.049 -8.718 -7.812 1.00 44.12 H new ATOM 0 HB2 ARG A 7 5.336 -5.771 -7.471 1.00 54.14 H new ATOM 0 HB3 ARG A 7 5.587 -6.370 -9.098 1.00 54.14 H new ATOM 0 HG2 ARG A 7 3.108 -6.790 -7.388 1.00 2.03 H new ATOM 0 HG3 ARG A 7 3.248 -5.726 -8.773 1.00 2.03 H new ATOM 0 HD2 ARG A 7 4.121 -8.325 -9.610 1.00 5.35 H new ATOM 0 HD3 ARG A 7 2.629 -8.543 -8.716 1.00 5.35 H new ATOM 0 HE ARG A 7 1.442 -7.443 -10.405 1.00 14.21 H new ATOM 0 HH11 ARG A 7 4.920 -6.998 -10.812 1.00 62.13 H new ATOM 0 HH12 ARG A 7 4.758 -6.292 -12.423 1.00 62.13 H new ATOM 0 HH21 ARG A 7 1.241 -6.534 -12.474 1.00 73.42 H new ATOM 0 HH22 ARG A 7 2.684 -6.030 -13.361 1.00 73.42 H new ATOM 135 N GLN A 8 8.061 -7.346 -7.837 1.00 10.32 N ATOM 136 CA GLN A 8 9.409 -7.491 -8.374 1.00 33.42 C ATOM 137 C GLN A 8 10.253 -8.400 -7.487 1.00 32.53 C ATOM 138 O GLN A 8 11.262 -8.951 -7.927 1.00 44.11 O ATOM 139 CB GLN A 8 10.079 -6.123 -8.506 1.00 13.42 C ATOM 140 CG GLN A 8 11.047 -6.029 -9.674 1.00 23.43 C ATOM 141 CD GLN A 8 11.726 -4.677 -9.763 1.00 15.52 C ATOM 142 OE1 GLN A 8 12.405 -4.247 -8.830 1.00 31.11 O ATOM 143 NE2 GLN A 8 11.545 -3.996 -10.889 1.00 33.41 N ATOM 0 H GLN A 8 7.956 -6.591 -7.159 1.00 10.32 H new ATOM 0 HA GLN A 8 9.332 -7.946 -9.361 1.00 33.42 H new ATOM 0 HB2 GLN A 8 9.309 -5.360 -8.621 1.00 13.42 H new ATOM 0 HB3 GLN A 8 10.614 -5.899 -7.583 1.00 13.42 H new ATOM 0 HG2 GLN A 8 11.805 -6.806 -9.576 1.00 23.43 H new ATOM 0 HG3 GLN A 8 10.510 -6.223 -10.602 1.00 23.43 H new ATOM 0 HE21 GLN A 8 10.974 -4.390 -11.637 1.00 33.41 H new ATOM 0 HE22 GLN A 8 11.977 -3.079 -11.006 1.00 33.41 H new ATOM 152 N TYR A 9 9.833 -8.553 -6.236 1.00 23.13 N ATOM 153 CA TYR A 9 10.553 -9.393 -5.286 1.00 35.45 C ATOM 154 C TYR A 9 10.227 -10.867 -5.507 1.00 21.42 C ATOM 155 O TYR A 9 11.117 -11.718 -5.517 1.00 4.25 O ATOM 156 CB TYR A 9 10.203 -8.992 -3.851 1.00 60.15 C ATOM 157 CG TYR A 9 10.998 -7.811 -3.342 1.00 65.51 C ATOM 158 CD1 TYR A 9 10.735 -6.524 -3.795 1.00 22.42 C ATOM 159 CD2 TYR A 9 12.014 -7.983 -2.409 1.00 54.22 C ATOM 160 CE1 TYR A 9 11.460 -5.443 -3.333 1.00 13.42 C ATOM 161 CE2 TYR A 9 12.742 -6.907 -1.941 1.00 2.23 C ATOM 162 CZ TYR A 9 12.462 -5.639 -2.406 1.00 12.24 C ATOM 163 OH TYR A 9 13.186 -4.565 -1.942 1.00 43.43 O ATOM 0 H TYR A 9 8.998 -8.107 -5.856 1.00 23.13 H new ATOM 0 HA TYR A 9 11.621 -9.247 -5.447 1.00 35.45 H new ATOM 0 HB2 TYR A 9 9.141 -8.754 -3.798 1.00 60.15 H new ATOM 0 HB3 TYR A 9 10.372 -9.844 -3.193 1.00 60.15 H new ATOM 0 HD1 TYR A 9 9.951 -6.366 -4.520 1.00 22.42 H new ATOM 0 HD2 TYR A 9 12.238 -8.975 -2.044 1.00 54.22 H new ATOM 0 HE1 TYR A 9 11.243 -4.449 -3.696 1.00 13.42 H new ATOM 0 HE2 TYR A 9 13.527 -7.058 -1.214 1.00 2.23 H new ATOM 0 HH TYR A 9 13.852 -4.875 -1.294 1.00 43.43 H new ATOM 173 N LYS A 10 8.944 -11.163 -5.685 1.00 0.10 N ATOM 174 CA LYS A 10 8.498 -12.533 -5.908 1.00 52.15 C ATOM 175 C LYS A 10 9.070 -13.086 -7.210 1.00 14.10 C ATOM 176 O LYS A 10 9.373 -14.275 -7.310 1.00 52.10 O ATOM 177 CB LYS A 10 6.969 -12.594 -5.944 1.00 40.32 C ATOM 178 CG LYS A 10 6.421 -13.996 -6.142 1.00 35.21 C ATOM 179 CD LYS A 10 6.270 -14.333 -7.616 1.00 34.31 C ATOM 180 CE LYS A 10 4.838 -14.720 -7.955 1.00 42.55 C ATOM 181 NZ LYS A 10 4.501 -14.409 -9.373 1.00 23.45 N ATOM 0 H LYS A 10 8.194 -10.472 -5.679 1.00 0.10 H new ATOM 0 HA LYS A 10 8.861 -13.146 -5.083 1.00 52.15 H new ATOM 0 HB2 LYS A 10 6.575 -12.187 -5.012 1.00 40.32 H new ATOM 0 HB3 LYS A 10 6.607 -11.954 -6.749 1.00 40.32 H new ATOM 0 HG2 LYS A 10 7.087 -14.718 -5.669 1.00 35.21 H new ATOM 0 HG3 LYS A 10 5.454 -14.083 -5.647 1.00 35.21 H new ATOM 0 HD2 LYS A 10 6.569 -13.476 -8.219 1.00 34.31 H new ATOM 0 HD3 LYS A 10 6.940 -15.153 -7.874 1.00 34.31 H new ATOM 0 HE2 LYS A 10 4.697 -15.785 -7.773 1.00 42.55 H new ATOM 0 HE3 LYS A 10 4.152 -14.190 -7.294 1.00 42.55 H new ATOM 0 HZ1 LYS A 10 3.517 -14.687 -9.565 1.00 23.45 H new ATOM 0 HZ2 LYS A 10 4.611 -13.388 -9.540 1.00 23.45 H new ATOM 0 HZ3 LYS A 10 5.139 -14.934 -10.005 1.00 23.45 H new ATOM 195 N ASP A 11 9.215 -12.216 -8.203 1.00 64.24 N ATOM 196 CA ASP A 11 9.754 -12.617 -9.498 1.00 74.30 C ATOM 197 C ASP A 11 11.235 -12.966 -9.387 1.00 15.25 C ATOM 198 O ASP A 11 11.699 -13.939 -9.979 1.00 23.31 O ATOM 199 CB ASP A 11 9.555 -11.501 -10.525 1.00 25.13 C ATOM 200 CG ASP A 11 9.114 -12.029 -11.876 1.00 1.33 C ATOM 201 OD1 ASP A 11 9.985 -12.476 -12.651 1.00 73.44 O ATOM 202 OD2 ASP A 11 7.898 -11.995 -12.157 1.00 1.40 O ATOM 0 H ASP A 11 8.967 -11.229 -8.137 1.00 64.24 H new ATOM 0 HA ASP A 11 9.215 -13.505 -9.829 1.00 74.30 H new ATOM 0 HB2 ASP A 11 8.811 -10.797 -10.153 1.00 25.13 H new ATOM 0 HB3 ASP A 11 10.487 -10.948 -10.641 1.00 25.13 H new ATOM 207 N MET A 12 11.970 -12.163 -8.624 1.00 63.42 N ATOM 208 CA MET A 12 13.399 -12.388 -8.435 1.00 52.44 C ATOM 209 C MET A 12 13.646 -13.602 -7.546 1.00 34.01 C ATOM 210 O MET A 12 14.576 -14.374 -7.778 1.00 12.44 O ATOM 211 CB MET A 12 14.054 -11.149 -7.821 1.00 63.31 C ATOM 212 CG MET A 12 15.275 -10.665 -8.587 1.00 13.31 C ATOM 213 SD MET A 12 15.055 -9.010 -9.269 1.00 0.03 S ATOM 214 CE MET A 12 14.664 -9.395 -10.974 1.00 31.44 C ATOM 0 H MET A 12 11.601 -11.352 -8.127 1.00 63.42 H new ATOM 0 HA MET A 12 13.844 -12.580 -9.411 1.00 52.44 H new ATOM 0 HB2 MET A 12 13.320 -10.344 -7.777 1.00 63.31 H new ATOM 0 HB3 MET A 12 14.344 -11.372 -6.794 1.00 63.31 H new ATOM 0 HG2 MET A 12 16.140 -10.669 -7.924 1.00 13.31 H new ATOM 0 HG3 MET A 12 15.491 -11.362 -9.397 1.00 13.31 H new ATOM 0 HE1 MET A 12 14.500 -8.470 -11.527 1.00 31.44 H new ATOM 0 HE2 MET A 12 15.492 -9.944 -11.422 1.00 31.44 H new ATOM 0 HE3 MET A 12 13.761 -10.005 -11.012 1.00 31.44 H new ATOM 224 N MET A 13 12.807 -13.765 -6.528 1.00 12.41 N ATOM 225 CA MET A 13 12.935 -14.886 -5.605 1.00 35.14 C ATOM 226 C MET A 13 12.724 -16.212 -6.328 1.00 20.51 C ATOM 227 O MET A 13 13.287 -17.237 -5.942 1.00 12.11 O ATOM 228 CB MET A 13 11.928 -14.750 -4.461 1.00 35.11 C ATOM 229 CG MET A 13 12.056 -15.837 -3.406 1.00 1.54 C ATOM 230 SD MET A 13 10.980 -17.248 -3.727 1.00 4.53 S ATOM 231 CE MET A 13 10.403 -17.616 -2.072 1.00 35.21 C ATOM 0 H MET A 13 12.032 -13.135 -6.322 1.00 12.41 H new ATOM 0 HA MET A 13 13.945 -14.873 -5.194 1.00 35.14 H new ATOM 0 HB2 MET A 13 12.059 -13.777 -3.987 1.00 35.11 H new ATOM 0 HB3 MET A 13 10.919 -14.771 -4.872 1.00 35.11 H new ATOM 0 HG2 MET A 13 13.091 -16.177 -3.364 1.00 1.54 H new ATOM 0 HG3 MET A 13 11.818 -15.419 -2.428 1.00 1.54 H new ATOM 0 HE1 MET A 13 9.725 -18.469 -2.104 1.00 35.21 H new ATOM 0 HE2 MET A 13 11.254 -17.853 -1.434 1.00 35.21 H new ATOM 0 HE3 MET A 13 9.878 -16.750 -1.669 1.00 35.21 H new