USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 5.839 -2.381 -1.149 1.00 5.41 N ATOM 40 CA LYS A 3 5.905 -3.201 -2.352 1.00 62.14 C ATOM 41 C LYS A 3 6.151 -2.339 -3.586 1.00 40.42 C ATOM 42 O LYS A 3 6.762 -2.786 -4.556 1.00 64.44 O ATOM 43 CB LYS A 3 4.609 -3.997 -2.523 1.00 42.14 C ATOM 44 CG LYS A 3 3.793 -3.577 -3.734 1.00 31.25 C ATOM 45 CD LYS A 3 2.447 -4.281 -3.770 1.00 31.43 C ATOM 46 CE LYS A 3 1.543 -3.701 -4.847 1.00 30.05 C ATOM 47 NZ LYS A 3 0.855 -2.464 -4.385 1.00 52.42 N ATOM 0 HA LYS A 3 6.739 -3.894 -2.243 1.00 62.14 H new ATOM 0 HB2 LYS A 3 4.852 -5.056 -2.608 1.00 42.14 H new ATOM 0 HB3 LYS A 3 4.000 -3.881 -1.627 1.00 42.14 H new ATOM 0 HG2 LYS A 3 3.640 -2.498 -3.714 1.00 31.25 H new ATOM 0 HG3 LYS A 3 4.348 -3.804 -4.644 1.00 31.25 H new ATOM 0 HD2 LYS A 3 2.597 -5.345 -3.953 1.00 31.43 H new ATOM 0 HD3 LYS A 3 1.962 -4.190 -2.798 1.00 31.43 H new ATOM 0 HE2 LYS A 3 2.133 -3.478 -5.736 1.00 30.05 H new ATOM 0 HE3 LYS A 3 0.800 -4.444 -5.136 1.00 30.05 H new ATOM 0 HZ1 LYS A 3 0.248 -2.099 -5.147 1.00 52.42 H new ATOM 0 HZ2 LYS A 3 0.272 -2.682 -3.552 1.00 52.42 H new ATOM 0 HZ3 LYS A 3 1.564 -1.746 -4.133 1.00 52.42 H new ATOM 61 N ASP A 4 5.672 -1.100 -3.541 1.00 64.24 N ATOM 62 CA ASP A 4 5.843 -0.174 -4.655 1.00 13.01 C ATOM 63 C ASP A 4 7.269 0.365 -4.700 1.00 41.11 C ATOM 64 O ASP A 4 7.723 0.866 -5.730 1.00 74.31 O ATOM 65 CB ASP A 4 4.850 0.984 -4.539 1.00 61.13 C ATOM 66 CG ASP A 4 3.809 0.966 -5.641 1.00 42.44 C ATOM 67 OD1 ASP A 4 2.839 0.188 -5.529 1.00 52.02 O ATOM 68 OD2 ASP A 4 3.965 1.732 -6.616 1.00 35.42 O ATOM 0 H ASP A 4 5.163 -0.714 -2.746 1.00 64.24 H new ATOM 0 HA ASP A 4 5.650 -0.717 -5.580 1.00 13.01 H new ATOM 0 HB2 ASP A 4 4.351 0.936 -3.571 1.00 61.13 H new ATOM 0 HB3 ASP A 4 5.393 1.929 -4.571 1.00 61.13 H new ATOM 73 N LEU A 5 7.971 0.260 -3.577 1.00 43.53 N ATOM 74 CA LEU A 5 9.347 0.738 -3.488 1.00 13.42 C ATOM 75 C LEU A 5 10.252 -0.025 -4.449 1.00 22.43 C ATOM 76 O LEU A 5 11.345 0.432 -4.783 1.00 61.04 O ATOM 77 CB LEU A 5 9.866 0.594 -2.056 1.00 74.41 C ATOM 78 CG LEU A 5 10.256 1.892 -1.349 1.00 43.03 C ATOM 79 CD1 LEU A 5 11.474 2.516 -2.014 1.00 33.04 C ATOM 80 CD2 LEU A 5 9.089 2.869 -1.345 1.00 64.10 C ATOM 0 H LEU A 5 7.611 -0.151 -2.716 1.00 43.53 H new ATOM 0 HA LEU A 5 9.359 1.791 -3.768 1.00 13.42 H new ATOM 0 HB2 LEU A 5 9.100 0.096 -1.462 1.00 74.41 H new ATOM 0 HB3 LEU A 5 10.735 -0.064 -2.070 1.00 74.41 H new ATOM 0 HG LEU A 5 10.511 1.658 -0.315 1.00 43.03 H new ATOM 0 HD11 LEU A 5 11.737 3.439 -1.498 1.00 33.04 H new ATOM 0 HD12 LEU A 5 12.312 1.821 -1.964 1.00 33.04 H new ATOM 0 HD13 LEU A 5 11.246 2.736 -3.057 1.00 33.04 H new ATOM 0 HD21 LEU A 5 9.385 3.787 -0.838 1.00 64.10 H new ATOM 0 HD22 LEU A 5 8.803 3.098 -2.371 1.00 64.10 H new ATOM 0 HD23 LEU A 5 8.243 2.423 -0.823 1.00 64.10 H new ATOM 92 N ARG A 6 9.789 -1.190 -4.890 1.00 61.23 N ATOM 93 CA ARG A 6 10.557 -2.017 -5.814 1.00 33.03 C ATOM 94 C ARG A 6 10.528 -1.429 -7.222 1.00 24.43 C ATOM 95 O ARG A 6 11.323 -1.811 -8.081 1.00 62.43 O ATOM 96 CB ARG A 6 10.005 -3.444 -5.834 1.00 11.32 C ATOM 97 CG ARG A 6 11.047 -4.495 -6.178 1.00 61.02 C ATOM 98 CD ARG A 6 10.406 -5.747 -6.755 1.00 34.42 C ATOM 99 NE ARG A 6 11.402 -6.701 -7.235 1.00 71.05 N ATOM 100 CZ ARG A 6 12.137 -7.463 -6.433 1.00 74.32 C ATOM 101 NH1 ARG A 6 11.987 -7.384 -5.118 1.00 62.42 N ATOM 102 NH2 ARG A 6 13.023 -8.307 -6.946 1.00 72.32 N ATOM 0 H ARG A 6 8.886 -1.583 -4.623 1.00 61.23 H new ATOM 0 HA ARG A 6 11.591 -2.039 -5.469 1.00 33.03 H new ATOM 0 HB2 ARG A 6 9.579 -3.673 -4.857 1.00 11.32 H new ATOM 0 HB3 ARG A 6 9.192 -3.500 -6.558 1.00 11.32 H new ATOM 0 HG2 ARG A 6 11.756 -4.084 -6.896 1.00 61.02 H new ATOM 0 HG3 ARG A 6 11.613 -4.754 -5.283 1.00 61.02 H new ATOM 0 HD2 ARG A 6 9.787 -6.221 -5.993 1.00 34.42 H new ATOM 0 HD3 ARG A 6 9.744 -5.470 -7.576 1.00 34.42 H new ATOM 0 HE ARG A 6 11.541 -6.787 -8.242 1.00 71.05 H new ATOM 0 HH11 ARG A 6 11.306 -6.737 -4.720 1.00 62.42 H new ATOM 0 HH12 ARG A 6 12.553 -7.970 -4.504 1.00 62.42 H new ATOM 0 HH21 ARG A 6 13.140 -8.371 -7.957 1.00 72.32 H new ATOM 0 HH22 ARG A 6 13.587 -8.892 -6.329 1.00 72.32 H new ATOM 116 N HIS A 7 9.607 -0.499 -7.451 1.00 4.44 N ATOM 117 CA HIS A 7 9.475 0.142 -8.754 1.00 64.03 C ATOM 118 C HIS A 7 10.596 1.153 -8.979 1.00 61.40 C ATOM 119 O HIS A 7 10.839 1.585 -10.105 1.00 73.45 O ATOM 120 CB HIS A 7 8.117 0.835 -8.871 1.00 24.34 C ATOM 121 CG HIS A 7 7.743 1.187 -10.277 1.00 43.34 C ATOM 122 ND1 HIS A 7 7.335 0.252 -11.205 1.00 20.25 N ATOM 123 CD2 HIS A 7 7.716 2.382 -10.913 1.00 72.12 C ATOM 124 CE1 HIS A 7 7.074 0.856 -12.350 1.00 62.53 C ATOM 125 NE2 HIS A 7 7.297 2.149 -12.200 1.00 31.30 N ATOM 0 H HIS A 7 8.941 -0.172 -6.751 1.00 4.44 H new ATOM 0 HA HIS A 7 9.547 -0.631 -9.519 1.00 64.03 H new ATOM 0 HB2 HIS A 7 7.349 0.185 -8.452 1.00 24.34 H new ATOM 0 HB3 HIS A 7 8.129 1.743 -8.269 1.00 24.34 H new ATOM 0 HD2 HIS A 7 7.976 3.340 -10.487 1.00 72.12 H new ATOM 0 HE1 HIS A 7 6.736 0.374 -13.255 1.00 62.53 H new ATOM 0 HE2 HIS A 7 7.177 2.859 -12.922 1.00 31.30 H new ATOM 133 N ALA A 8 11.275 1.525 -7.899 1.00 44.53 N ATOM 134 CA ALA A 8 12.371 2.484 -7.979 1.00 74.00 C ATOM 135 C ALA A 8 13.618 1.844 -8.580 1.00 34.14 C ATOM 136 O ALA A 8 14.608 2.524 -8.849 1.00 61.33 O ATOM 137 CB ALA A 8 12.678 3.051 -6.601 1.00 35.43 C ATOM 0 H ALA A 8 11.086 1.177 -6.959 1.00 44.53 H new ATOM 0 HA ALA A 8 12.061 3.298 -8.634 1.00 74.00 H new ATOM 0 HB1 ALA A 8 13.498 3.765 -6.676 1.00 35.43 H new ATOM 0 HB2 ALA A 8 11.794 3.553 -6.209 1.00 35.43 H new ATOM 0 HB3 ALA A 8 12.963 2.241 -5.929 1.00 35.43 H new ATOM 143 N PHE A 9 13.563 0.532 -8.786 1.00 52.20 N ATOM 144 CA PHE A 9 14.689 -0.200 -9.353 1.00 61.13 C ATOM 145 C PHE A 9 14.809 0.062 -10.852 1.00 3.43 C ATOM 146 O PHE A 9 15.875 -0.120 -11.441 1.00 53.40 O ATOM 147 CB PHE A 9 14.530 -1.700 -9.098 1.00 72.31 C ATOM 148 CG PHE A 9 15.118 -2.152 -7.792 1.00 42.01 C ATOM 149 CD1 PHE A 9 16.492 -2.235 -7.628 1.00 15.34 C ATOM 150 CD2 PHE A 9 14.298 -2.493 -6.729 1.00 21.22 C ATOM 151 CE1 PHE A 9 17.035 -2.651 -6.427 1.00 43.21 C ATOM 152 CE2 PHE A 9 14.836 -2.910 -5.526 1.00 3.44 C ATOM 153 CZ PHE A 9 16.207 -2.987 -5.374 1.00 72.54 C ATOM 0 H PHE A 9 12.751 -0.046 -8.569 1.00 52.20 H new ATOM 0 HA PHE A 9 15.599 0.150 -8.866 1.00 61.13 H new ATOM 0 HB2 PHE A 9 13.470 -1.953 -9.117 1.00 72.31 H new ATOM 0 HB3 PHE A 9 15.004 -2.251 -9.911 1.00 72.31 H new ATOM 0 HD1 PHE A 9 17.145 -1.972 -8.447 1.00 15.34 H new ATOM 0 HD2 PHE A 9 13.226 -2.432 -6.841 1.00 21.22 H new ATOM 0 HE1 PHE A 9 18.107 -2.713 -6.312 1.00 43.21 H new ATOM 0 HE2 PHE A 9 14.185 -3.175 -4.706 1.00 3.44 H new ATOM 0 HZ PHE A 9 16.630 -3.309 -4.434 1.00 72.54 H new ATOM 163 N ARG A 10 13.709 0.491 -11.461 1.00 72.34 N ATOM 164 CA ARG A 10 13.689 0.777 -12.891 1.00 24.41 C ATOM 165 C ARG A 10 14.302 2.144 -13.180 1.00 53.01 C ATOM 166 O ARG A 10 14.882 2.363 -14.243 1.00 53.25 O ATOM 167 CB ARG A 10 12.256 0.725 -13.424 1.00 23.34 C ATOM 168 CG ARG A 10 12.107 -0.105 -14.688 1.00 55.14 C ATOM 169 CD ARG A 10 10.845 0.266 -15.452 1.00 35.04 C ATOM 170 NE ARG A 10 11.134 0.673 -16.824 1.00 25.01 N ATOM 171 CZ ARG A 10 11.567 -0.162 -17.762 1.00 51.02 C ATOM 172 NH1 ARG A 10 11.758 -1.443 -17.478 1.00 11.33 N ATOM 173 NH2 ARG A 10 11.809 0.284 -18.988 1.00 74.24 N ATOM 0 H ARG A 10 12.820 0.648 -10.987 1.00 72.34 H new ATOM 0 HA ARG A 10 14.284 0.017 -13.397 1.00 24.41 H new ATOM 0 HB2 ARG A 10 11.605 0.316 -12.652 1.00 23.34 H new ATOM 0 HB3 ARG A 10 11.914 1.741 -13.624 1.00 23.34 H new ATOM 0 HG2 ARG A 10 12.977 0.044 -15.327 1.00 55.14 H new ATOM 0 HG3 ARG A 10 12.079 -1.163 -14.429 1.00 55.14 H new ATOM 0 HD2 ARG A 10 10.164 -0.585 -15.462 1.00 35.04 H new ATOM 0 HD3 ARG A 10 10.333 1.077 -14.934 1.00 35.04 H new ATOM 0 HE ARG A 10 10.996 1.652 -17.076 1.00 25.01 H new ATOM 0 HH11 ARG A 10 11.572 -1.790 -16.537 1.00 11.33 H new ATOM 0 HH12 ARG A 10 12.091 -2.081 -18.201 1.00 11.33 H new ATOM 0 HH21 ARG A 10 11.663 1.269 -19.211 1.00 74.24 H new ATOM 0 HH22 ARG A 10 12.141 -0.358 -19.708 1.00 74.24 H new ATOM 187 N SER A 11 14.168 3.060 -12.227 1.00 13.44 N ATOM 188 CA SER A 11 14.704 4.408 -12.381 1.00 33.25 C ATOM 189 C SER A 11 16.229 4.389 -12.376 1.00 2.31 C ATOM 190 O SER A 11 16.873 5.240 -12.990 1.00 32.13 O ATOM 191 CB SER A 11 14.190 5.315 -11.261 1.00 31.22 C ATOM 192 OG SER A 11 15.258 5.999 -10.628 1.00 33.40 O ATOM 0 H SER A 11 13.693 2.894 -11.340 1.00 13.44 H new ATOM 0 HA SER A 11 14.366 4.800 -13.340 1.00 33.25 H new ATOM 0 HB2 SER A 11 13.483 6.037 -11.669 1.00 31.22 H new ATOM 0 HB3 SER A 11 13.649 4.719 -10.526 1.00 31.22 H new ATOM 0 HG SER A 11 14.903 6.573 -9.917 1.00 33.40 H new ATOM 198 N MET A 12 16.801 3.413 -11.679 1.00 32.14 N ATOM 199 CA MET A 12 18.251 3.282 -11.594 1.00 52.24 C ATOM 200 C MET A 12 18.835 2.835 -12.931 1.00 12.12 C ATOM 201 O MET A 12 20.034 2.971 -13.172 1.00 5.41 O ATOM 202 CB MET A 12 18.632 2.285 -10.499 1.00 34.42 C ATOM 203 CG MET A 12 19.729 2.786 -9.575 1.00 4.31 C ATOM 204 SD MET A 12 20.421 1.479 -8.544 1.00 64.43 S ATOM 205 CE MET A 12 21.684 0.823 -9.632 1.00 61.31 C ATOM 0 H MET A 12 16.283 2.701 -11.165 1.00 32.14 H new ATOM 0 HA MET A 12 18.665 4.259 -11.345 1.00 52.24 H new ATOM 0 HB2 MET A 12 17.747 2.053 -9.906 1.00 34.42 H new ATOM 0 HB3 MET A 12 18.957 1.354 -10.964 1.00 34.42 H new ATOM 0 HG2 MET A 12 20.525 3.233 -10.171 1.00 4.31 H new ATOM 0 HG3 MET A 12 19.329 3.574 -8.936 1.00 4.31 H new ATOM 0 HE1 MET A 12 22.203 0.004 -9.135 1.00 61.31 H new ATOM 0 HE2 MET A 12 21.221 0.456 -10.548 1.00 61.31 H new ATOM 0 HE3 MET A 12 22.398 1.609 -9.876 1.00 61.31 H new ATOM 215 N PHE A 13 17.980 2.301 -13.796 1.00 75.41 N ATOM 216 CA PHE A 13 18.412 1.832 -15.108 1.00 15.22 C ATOM 217 C PHE A 13 18.556 2.998 -16.081 1.00 53.33 C ATOM 218 O PHE A 13 18.036 4.092 -15.861 1.00 13.24 O ATOM 219 CB PHE A 13 17.416 0.811 -15.662 1.00 33.05 C ATOM 220 CG PHE A 13 17.936 -0.598 -15.656 1.00 3.11 C ATOM 221 CD1 PHE A 13 18.598 -1.102 -14.548 1.00 10.43 C ATOM 222 CD2 PHE A 13 17.764 -1.418 -16.759 1.00 65.32 C ATOM 223 CE1 PHE A 13 19.078 -2.398 -14.539 1.00 50.21 C ATOM 224 CE2 PHE A 13 18.242 -2.715 -16.756 1.00 71.32 C ATOM 225 CZ PHE A 13 18.901 -3.205 -15.645 1.00 75.34 C ATOM 0 H PHE A 13 16.984 2.182 -13.613 1.00 75.41 H new ATOM 0 HA PHE A 13 19.385 1.354 -14.993 1.00 15.22 H new ATOM 0 HB2 PHE A 13 16.499 0.854 -15.074 1.00 33.05 H new ATOM 0 HB3 PHE A 13 17.153 1.089 -16.683 1.00 33.05 H new ATOM 0 HD1 PHE A 13 18.741 -0.474 -13.681 1.00 10.43 H new ATOM 0 HD2 PHE A 13 17.251 -1.040 -17.631 1.00 65.32 H new ATOM 0 HE1 PHE A 13 19.591 -2.779 -13.668 1.00 50.21 H new ATOM 0 HE2 PHE A 13 18.100 -3.345 -17.622 1.00 71.32 H new ATOM 0 HZ PHE A 13 19.277 -4.217 -15.642 1.00 75.34 H new ATOM 235 N PRO A 14 19.280 2.761 -17.185 1.00 73.32 N ATOM 236 CA PRO A 14 19.510 3.778 -18.215 1.00 50.20 C ATOM 237 C PRO A 14 18.269 4.035 -19.064 1.00 25.11 C ATOM 238 O PRO A 14 18.254 4.939 -19.899 1.00 74.12 O ATOM 239 CB PRO A 14 20.626 3.172 -19.069 1.00 43.02 C ATOM 240 CG PRO A 14 20.485 1.700 -18.888 1.00 3.13 C ATOM 241 CD PRO A 14 19.929 1.480 -17.513 1.00 53.22 C ATOM 0 HA PRO A 14 19.763 4.746 -17.782 1.00 50.20 H new ATOM 0 HB2 PRO A 14 20.520 3.454 -20.117 1.00 43.02 H new ATOM 0 HB3 PRO A 14 21.607 3.519 -18.743 1.00 43.02 H new ATOM 0 HG2 PRO A 14 19.822 1.280 -19.644 1.00 3.13 H new ATOM 0 HG3 PRO A 14 21.449 1.204 -18.998 1.00 3.13 H new ATOM 0 HD2 PRO A 14 19.216 0.655 -17.497 1.00 53.22 H new ATOM 0 HD3 PRO A 14 20.715 1.236 -16.798 1.00 53.22 H new ATOM 249 N SER A 15 17.231 3.234 -18.844 1.00 5.40 N ATOM 250 CA SER A 15 15.987 3.373 -19.592 1.00 2.34 C ATOM 251 C SER A 15 15.244 4.640 -19.179 1.00 10.12 C ATOM 252 O SER A 15 14.311 5.074 -19.855 1.00 21.13 O ATOM 253 CB SER A 15 15.095 2.150 -19.370 1.00 43.12 C ATOM 254 OG SER A 15 14.640 1.621 -20.603 1.00 53.34 O ATOM 0 H SER A 15 17.227 2.483 -18.154 1.00 5.40 H new ATOM 0 HA SER A 15 16.234 3.446 -20.651 1.00 2.34 H new ATOM 0 HB2 SER A 15 15.649 1.386 -18.825 1.00 43.12 H new ATOM 0 HB3 SER A 15 14.241 2.426 -18.752 1.00 43.12 H new ATOM 0 HG SER A 15 14.073 0.839 -20.434 1.00 53.34 H new ATOM 260 N SER A 16 15.665 5.229 -18.064 1.00 32.11 N ATOM 261 CA SER A 16 15.038 6.444 -17.557 1.00 74.05 C ATOM 262 C SER A 16 15.612 7.679 -18.245 1.00 71.11 C ATOM 263 O SER A 16 14.961 8.720 -18.318 1.00 12.42 O ATOM 264 CB SER A 16 15.233 6.552 -16.044 1.00 24.40 C ATOM 265 OG SER A 16 14.578 7.696 -15.525 1.00 44.11 O ATOM 0 H SER A 16 16.438 4.884 -17.495 1.00 32.11 H new ATOM 0 HA SER A 16 13.971 6.391 -17.775 1.00 74.05 H new ATOM 0 HB2 SER A 16 14.845 5.656 -15.559 1.00 24.40 H new ATOM 0 HB3 SER A 16 16.297 6.603 -15.814 1.00 24.40 H new ATOM 0 HG SER A 16 14.717 7.741 -14.556 1.00 44.11 H new