USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 119 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= -0.777 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.45 K(o=-0.45,f=-1.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 11.033 3.906 -1.868 1.00 51.14 N ATOM 53 CA SER A 5 12.135 4.678 -2.430 1.00 32.31 C ATOM 54 C SER A 5 12.084 6.126 -1.952 1.00 4.00 C ATOM 55 O SER A 5 13.094 6.829 -1.955 1.00 12.40 O ATOM 56 CB SER A 5 12.091 4.632 -3.959 1.00 43.22 C ATOM 57 OG SER A 5 11.255 5.653 -4.475 1.00 74.42 O ATOM 0 HA SER A 5 13.069 4.233 -2.087 1.00 32.31 H new ATOM 0 HB2 SER A 5 13.099 4.746 -4.359 1.00 43.22 H new ATOM 0 HB3 SER A 5 11.726 3.658 -4.287 1.00 43.22 H new ATOM 0 HG SER A 5 11.245 5.604 -5.454 1.00 74.42 H new ATOM 63 N PHE A 6 10.899 6.565 -1.540 1.00 21.44 N ATOM 64 CA PHE A 6 10.714 7.929 -1.059 1.00 21.02 C ATOM 65 C PHE A 6 11.112 8.047 0.409 1.00 54.33 C ATOM 66 O PHE A 6 11.542 9.107 0.862 1.00 50.11 O ATOM 67 CB PHE A 6 9.258 8.363 -1.241 1.00 55.11 C ATOM 68 CG PHE A 6 8.269 7.420 -0.618 1.00 34.30 C ATOM 69 CD1 PHE A 6 7.981 7.493 0.736 1.00 53.22 C ATOM 70 CD2 PHE A 6 7.628 6.461 -1.385 1.00 71.13 C ATOM 71 CE1 PHE A 6 7.071 6.627 1.312 1.00 2.21 C ATOM 72 CE2 PHE A 6 6.717 5.593 -0.814 1.00 20.43 C ATOM 73 CZ PHE A 6 6.439 5.675 0.537 1.00 64.52 C ATOM 0 H PHE A 6 10.053 5.996 -1.530 1.00 21.44 H new ATOM 0 HA PHE A 6 11.358 8.585 -1.645 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.126 9.354 -0.807 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.044 8.450 -2.306 1.00 55.11 H new ATOM 0 HD1 PHE A 6 8.473 8.235 1.347 1.00 53.22 H new ATOM 0 HD2 PHE A 6 7.843 6.391 -2.441 1.00 71.13 H new ATOM 0 HE1 PHE A 6 6.854 6.695 2.368 1.00 2.21 H new ATOM 0 HE2 PHE A 6 6.223 4.851 -1.423 1.00 20.43 H new ATOM 0 HZ PHE A 6 5.729 4.996 0.986 1.00 64.52 H new ATOM 83 N GLU A 7 10.964 6.951 1.146 1.00 2.45 N ATOM 84 CA GLU A 7 11.307 6.932 2.563 1.00 2.34 C ATOM 85 C GLU A 7 12.793 6.643 2.760 1.00 23.12 C ATOM 86 O GLU A 7 13.381 7.027 3.770 1.00 25.12 O ATOM 87 CB GLU A 7 10.470 5.883 3.299 1.00 52.24 C ATOM 88 CG GLU A 7 10.631 5.927 4.809 1.00 54.23 C ATOM 89 CD GLU A 7 9.566 5.126 5.533 1.00 23.11 C ATOM 90 OE1 GLU A 7 8.744 4.478 4.851 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 9.554 5.148 6.781 1.00 12.41 O ATOM 0 H GLU A 7 10.609 6.065 0.786 1.00 2.45 H new ATOM 0 HA GLU A 7 11.088 7.917 2.977 1.00 2.34 H new ATOM 0 HB2 GLU A 7 9.419 6.029 3.050 1.00 52.24 H new ATOM 0 HB3 GLU A 7 10.748 4.892 2.941 1.00 52.24 H new ATOM 0 HG2 GLU A 7 11.615 5.542 5.077 1.00 54.23 H new ATOM 0 HG3 GLU A 7 10.592 6.963 5.145 1.00 54.23 H new ATOM 98 N GLU A 8 13.391 5.962 1.787 1.00 52.21 N ATOM 99 CA GLU A 8 14.807 5.620 1.854 1.00 2.14 C ATOM 100 C GLU A 8 15.671 6.787 1.385 1.00 41.12 C ATOM 101 O GLU A 8 16.791 6.940 1.870 1.00 14.14 O ATOM 102 CB GLU A 8 15.096 4.383 1.002 1.00 33.22 C ATOM 103 CG GLU A 8 15.105 4.661 -0.492 1.00 32.21 C ATOM 104 CD GLU A 8 16.496 4.941 -1.025 1.00 34.50 C ATOM 105 OE1 GLU A 8 17.426 5.097 -0.207 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 16.655 5.004 -2.263 1.00 64.13 O ATOM 0 H GLU A 8 12.917 5.637 0.944 1.00 52.21 H new ATOM 0 HA GLU A 8 15.053 5.402 2.893 1.00 2.14 H new ATOM 0 HB2 GLU A 8 16.062 3.970 1.292 1.00 33.22 H new ATOM 0 HB3 GLU A 8 14.347 3.621 1.217 1.00 33.22 H new ATOM 0 HG2 GLU A 8 14.683 3.805 -1.019 1.00 32.21 H new ATOM 0 HG3 GLU A 8 14.461 5.515 -0.703 1.00 32.21 H new ATOM 133 N TYR A 10 14.693 9.746 1.673 1.00 4.51 N ATOM 134 CA TYR A 10 14.363 10.629 2.785 1.00 72.41 C ATOM 135 C TYR A 10 15.263 10.353 3.986 1.00 3.43 C ATOM 136 O TYR A 10 15.306 11.135 4.936 1.00 44.45 O ATOM 137 CB TYR A 10 12.896 10.457 3.183 1.00 25.42 C ATOM 138 CG TYR A 10 12.476 11.332 4.343 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.145 12.667 4.146 1.00 72.52 C ATOM 140 CD2 TYR A 10 12.412 10.825 5.634 1.00 12.12 C ATOM 141 CE1 TYR A 10 11.761 13.471 5.203 1.00 51.21 C ATOM 142 CE2 TYR A 10 12.029 11.620 6.696 1.00 61.43 C ATOM 143 CZ TYR A 10 11.704 12.943 6.475 1.00 74.31 C ATOM 144 OH TYR A 10 11.323 13.739 7.531 1.00 73.44 O ATOM 0 HA TYR A 10 14.526 11.657 2.460 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.266 10.682 2.322 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.719 9.413 3.443 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.188 13.084 3.150 1.00 72.52 H new ATOM 0 HD2 TYR A 10 12.666 9.790 5.811 1.00 12.12 H new ATOM 0 HE1 TYR A 10 11.507 14.507 5.033 1.00 51.21 H new ATOM 0 HE2 TYR A 10 11.984 11.209 7.694 1.00 61.43 H new ATOM 0 HH TYR A 10 11.334 13.213 8.358 1.00 73.44 H new ATOM 154 N ARG A 11 15.981 9.236 3.934 1.00 51.35 N ATOM 155 CA ARG A 11 16.880 8.855 5.017 1.00 63.33 C ATOM 156 C ARG A 11 18.305 8.675 4.502 1.00 1.32 C ATOM 157 O ARG A 11 19.214 8.345 5.263 1.00 44.11 O ATOM 158 CB ARG A 11 16.398 7.562 5.677 1.00 53.45 C ATOM 159 CG ARG A 11 15.673 7.785 6.994 1.00 52.13 C ATOM 160 CD ARG A 11 15.560 6.496 7.793 1.00 63.34 C ATOM 161 NE ARG A 11 14.421 5.687 7.369 1.00 41.52 N ATOM 162 CZ ARG A 11 14.257 4.413 7.707 1.00 31.41 C ATOM 163 NH1 ARG A 11 15.155 3.806 8.471 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 13.194 3.743 7.282 1.00 54.13 N ATOM 0 H ARG A 11 15.958 8.579 3.154 1.00 51.35 H new ATOM 0 HA ARG A 11 16.877 9.655 5.757 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.733 7.039 4.990 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.255 6.910 5.849 1.00 53.45 H new ATOM 0 HG2 ARG A 11 16.205 8.533 7.582 1.00 52.13 H new ATOM 0 HG3 ARG A 11 14.677 8.182 6.799 1.00 52.13 H new ATOM 0 HD2 ARG A 11 16.477 5.918 7.680 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.461 6.734 8.852 1.00 63.34 H new ATOM 0 HE ARG A 11 13.712 6.124 6.781 1.00 41.52 H new ATOM 0 HH11 ARG A 11 15.974 4.318 8.800 1.00 41.22 H new ATOM 0 HH12 ARG A 11 15.027 2.828 8.729 1.00 41.22 H new ATOM 0 HH21 ARG A 11 12.501 4.206 6.694 1.00 54.13 H new ATOM 0 HH22 ARG A 11 13.070 2.765 7.543 1.00 54.13 H new ATOM 178 N ASN A 12 18.492 8.895 3.204 1.00 71.41 N ATOM 179 CA ASN A 12 19.806 8.756 2.587 1.00 4.45 C ATOM 180 C ASN A 12 20.033 9.841 1.539 1.00 12.30 C ATOM 181 O ASN A 12 20.800 9.623 0.602 1.00 31.22 O ATOM 182 CB ASN A 12 19.948 7.374 1.946 1.00 53.30 C ATOM 183 CG ASN A 12 21.309 6.754 2.202 1.00 24.40 C ATOM 184 OD1 ASN A 12 22.334 7.433 2.137 1.00 23.44 O ATOM 185 ND2 ASN A 12 21.323 5.459 2.494 1.00 15.33 N ATOM 0 H ASN A 12 17.750 9.170 2.560 1.00 71.41 H new ATOM 0 HA ASN A 12 20.559 8.866 3.367 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.172 6.715 2.336 1.00 53.30 H new ATOM 0 HB3 ASN A 12 19.786 7.457 0.871 1.00 53.30 H new ATOM 0 HD21 ASN A 12 22.209 4.987 2.676 1.00 15.33 H new ATOM 0 HD22 ASN A 12 20.448 4.936 2.537 1.00 15.33 H new ATOM 212 N TYR A 14 17.955 13.229 2.063 1.00 55.20 N ATOM 213 CA TYR A 14 17.354 14.280 2.876 1.00 60.40 C ATOM 214 C TYR A 14 18.016 14.353 4.248 1.00 64.30 C ATOM 215 O TYR A 14 17.923 15.366 4.943 1.00 13.10 O ATOM 216 CB TYR A 14 15.852 14.036 3.034 1.00 14.01 C ATOM 217 CG TYR A 14 15.014 15.282 2.860 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.985 15.960 1.648 1.00 61.33 C ATOM 219 CD2 TYR A 14 14.250 15.781 3.909 1.00 52.21 C ATOM 220 CE1 TYR A 14 14.221 17.099 1.485 1.00 74.34 C ATOM 221 CE2 TYR A 14 13.482 16.919 3.754 1.00 54.41 C ATOM 222 CZ TYR A 14 13.471 17.575 2.541 1.00 25.14 C ATOM 223 OH TYR A 14 12.708 18.709 2.382 1.00 44.30 O ATOM 0 HA TYR A 14 17.509 15.231 2.367 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.535 13.290 2.305 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.663 13.616 4.022 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.570 15.590 0.819 1.00 61.33 H new ATOM 0 HD2 TYR A 14 14.257 15.271 4.861 1.00 52.21 H new ATOM 0 HE1 TYR A 14 14.211 17.614 0.536 1.00 74.34 H new ATOM 0 HE2 TYR A 14 12.893 17.293 4.579 1.00 54.41 H new ATOM 0 HH TYR A 14 12.241 18.909 3.220 1.00 44.30 H new ATOM 233 N THR A 15 18.687 13.272 4.633 1.00 1.21 N ATOM 234 CA THR A 15 19.365 13.211 5.921 1.00 54.32 C ATOM 235 C THR A 15 20.819 13.653 5.798 1.00 44.11 C ATOM 236 O THR A 15 21.440 14.057 6.781 1.00 53.11 O ATOM 237 CB THR A 15 19.321 11.790 6.513 1.00 53.12 C ATOM 238 OG1 THR A 15 17.963 11.395 6.737 1.00 35.51 O ATOM 239 CG2 THR A 15 20.097 11.724 7.820 1.00 72.31 C ATOM 0 H THR A 15 18.775 12.426 4.070 1.00 1.21 H new ATOM 0 HA THR A 15 18.836 13.891 6.589 1.00 54.32 H new ATOM 0 HB THR A 15 19.784 11.108 5.800 1.00 53.12 H new ATOM 0 HG1 THR A 15 17.939 10.659 7.384 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.052 10.711 8.219 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.137 11.997 7.640 1.00 72.31 H new ATOM 0 HG23 THR A 15 19.659 12.417 8.538 1.00 72.31 H new ATOM 247 N MET A 16 21.356 13.575 4.585 1.00 71.45 N ATOM 248 CA MET A 16 22.738 13.969 4.335 1.00 44.15 C ATOM 249 C MET A 16 22.834 15.466 4.059 1.00 22.24 C ATOM 250 O MET A 16 23.880 16.081 4.271 1.00 32.53 O ATOM 251 CB MET A 16 23.308 13.183 3.153 1.00 44.42 C ATOM 252 CG MET A 16 24.828 13.144 3.126 1.00 75.13 C ATOM 253 SD MET A 16 25.519 13.979 1.686 1.00 30.21 S ATOM 254 CE MET A 16 26.013 12.578 0.686 1.00 45.23 C ATOM 0 H MET A 16 20.856 13.243 3.760 1.00 71.45 H new ATOM 0 HA MET A 16 23.322 13.744 5.227 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.927 12.162 3.188 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.947 13.626 2.225 1.00 44.42 H new ATOM 0 HG2 MET A 16 25.216 13.610 4.032 1.00 75.13 H new ATOM 0 HG3 MET A 16 25.161 12.106 3.134 1.00 75.13 H new ATOM 0 HE1 MET A 16 26.460 12.933 -0.243 1.00 45.23 H new ATOM 0 HE2 MET A 16 26.741 11.979 1.233 1.00 45.23 H new ATOM 0 HE3 MET A 16 25.139 11.968 0.458 1.00 45.23 H new ATOM 264 N VAL A 17 21.737 16.048 3.585 1.00 10.14 N ATOM 265 CA VAL A 17 21.698 17.474 3.281 1.00 20.15 C ATOM 266 C VAL A 17 21.524 18.301 4.550 1.00 65.23 C ATOM 267 O VAL A 17 22.128 19.365 4.698 1.00 73.41 O ATOM 268 CB VAL A 17 20.557 17.808 2.303 1.00 64.22 C ATOM 269 CG1 VAL A 17 20.470 19.310 2.076 1.00 21.33 C ATOM 270 CG2 VAL A 17 20.752 17.072 0.986 1.00 4.15 C ATOM 0 H VAL A 17 20.863 15.554 3.403 1.00 10.14 H new ATOM 0 HA VAL A 17 22.651 17.725 2.815 1.00 20.15 H new ATOM 0 HB VAL A 17 19.616 17.476 2.743 1.00 64.22 H new ATOM 0 HG11 VAL A 17 19.658 19.527 1.382 1.00 21.33 H new ATOM 0 HG12 VAL A 17 20.280 19.811 3.025 1.00 21.33 H new ATOM 0 HG13 VAL A 17 21.410 19.670 1.658 1.00 21.33 H new ATOM 0 HG21 VAL A 17 19.936 17.320 0.307 1.00 4.15 H new ATOM 0 HG22 VAL A 17 21.700 17.371 0.539 1.00 4.15 H new ATOM 0 HG23 VAL A 17 20.759 15.997 1.167 1.00 4.15 H new ATOM 280 N LEU A 18 20.696 17.807 5.463 1.00 4.52 N ATOM 281 CA LEU A 18 20.442 18.500 6.721 1.00 41.03 C ATOM 282 C LEU A 18 21.635 18.374 7.663 1.00 50.02 C ATOM 283 O LEU A 18 21.904 19.268 8.466 1.00 24.12 O ATOM 284 CB LEU A 18 19.187 17.939 7.392 1.00 31.12 C ATOM 285 CG LEU A 18 19.383 16.680 8.236 1.00 73.10 C ATOM 286 CD1 LEU A 18 19.708 17.048 9.676 1.00 11.04 C ATOM 287 CD2 LEU A 18 18.144 15.799 8.176 1.00 32.11 C ATOM 0 H LEU A 18 20.189 16.929 5.356 1.00 4.52 H new ATOM 0 HA LEU A 18 20.287 19.556 6.500 1.00 41.03 H new ATOM 0 HB2 LEU A 18 18.761 18.715 8.027 1.00 31.12 H new ATOM 0 HB3 LEU A 18 18.451 17.722 6.617 1.00 31.12 H new ATOM 0 HG LEU A 18 20.223 16.119 7.827 1.00 73.10 H new ATOM 0 HD11 LEU A 18 19.844 16.139 10.262 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.624 17.638 9.703 1.00 11.04 H new ATOM 0 HD13 LEU A 18 18.889 17.631 10.096 1.00 11.04 H new ATOM 0 HD21 LEU A 18 18.302 14.907 8.783 1.00 32.11 H new ATOM 0 HD22 LEU A 18 17.286 16.351 8.559 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.955 15.506 7.143 1.00 32.11 H new ATOM 299 N HIS A 19 22.350 17.258 7.558 1.00 44.42 N ATOM 300 CA HIS A 19 23.517 17.015 8.399 1.00 25.20 C ATOM 301 C HIS A 19 24.664 17.946 8.018 1.00 24.21 C ATOM 302 O HIS A 19 25.177 18.690 8.853 1.00 35.45 O ATOM 303 CB HIS A 19 23.965 15.558 8.278 1.00 24.15 C ATOM 304 CG HIS A 19 25.355 15.315 8.779 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.482 15.569 8.026 1.00 40.34 N ATOM 306 CD2 HIS A 19 25.798 14.840 9.967 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.557 15.259 8.728 1.00 32.12 C ATOM 308 NE2 HIS A 19 27.169 14.815 9.910 1.00 33.43 N ATOM 0 H HIS A 19 22.142 16.508 6.899 1.00 44.42 H new ATOM 0 HA HIS A 19 23.237 17.216 9.433 1.00 25.20 H new ATOM 0 HB2 HIS A 19 23.272 14.926 8.833 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.906 15.254 7.233 1.00 24.15 H new ATOM 0 HD2 HIS A 19 25.186 14.537 10.804 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.579 15.353 8.393 1.00 32.12 H new ATOM 0 HE2 HIS A 19 27.788 14.504 10.659 1.00 33.43 H new ATOM 316 N LYS A 20 25.062 17.898 6.751 1.00 42.41 N ATOM 317 CA LYS A 20 26.148 18.737 6.258 1.00 10.32 C ATOM 318 C LYS A 20 25.780 20.214 6.351 1.00 42.20 C ATOM 319 O LYS A 20 24.635 20.595 6.107 1.00 11.34 O ATOM 320 CB LYS A 20 26.483 18.374 4.809 1.00 1.54 C ATOM 321 CG LYS A 20 27.401 19.375 4.128 1.00 31.54 C ATOM 322 CD LYS A 20 27.592 19.045 2.658 1.00 5.02 C ATOM 323 CE LYS A 20 26.280 19.122 1.894 1.00 70.12 C ATOM 324 NZ LYS A 20 26.356 20.078 0.754 1.00 44.12 N1+ ATOM 0 H LYS A 20 24.649 17.287 6.047 1.00 42.41 H new ATOM 0 HA LYS A 20 27.023 18.559 6.883 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.953 17.391 4.789 1.00 1.54 H new ATOM 0 HB3 LYS A 20 25.557 18.297 4.239 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.984 20.377 4.226 1.00 31.54 H new ATOM 0 HG3 LYS A 20 28.369 19.382 4.629 1.00 31.54 H new ATOM 0 HD2 LYS A 20 28.311 19.737 2.219 1.00 5.02 H new ATOM 0 HD3 LYS A 20 28.013 18.044 2.560 1.00 5.02 H new ATOM 0 HE2 LYS A 20 26.019 18.132 1.521 1.00 70.12 H new ATOM 0 HE3 LYS A 20 25.483 19.428 2.572 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 25.442 20.101 0.259 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 26.580 21.028 1.112 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 27.099 19.773 0.094 1.00 44.12 H new