USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -81:sc= 0.00211 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.0478 X(o=-0.048,f=-0.16) USER MOD Single : A 12 ASN : amide:sc= 0.0854 X(o=0.085,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -34:sc= 1.2 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.104 -0.615 0.137 1.00 43.22 N ATOM 2 CA TRP A 1 2.906 -0.519 -1.078 1.00 71.50 C ATOM 3 C TRP A 1 2.624 0.785 -1.815 1.00 41.12 C ATOM 4 O TRP A 1 1.535 0.981 -2.354 1.00 70.24 O ATOM 5 CB TRP A 1 2.622 -1.710 -1.996 1.00 1.24 C ATOM 6 CG TRP A 1 3.844 -2.226 -2.694 1.00 54.01 C ATOM 7 CD1 TRP A 1 3.986 -2.457 -4.033 1.00 3.25 C ATOM 8 CD2 TRP A 1 5.093 -2.577 -2.089 1.00 12.11 C ATOM 9 NE1 TRP A 1 5.249 -2.930 -4.296 1.00 21.21 N ATOM 10 CE2 TRP A 1 5.948 -3.012 -3.120 1.00 73.14 C ATOM 11 CE3 TRP A 1 5.573 -2.564 -0.777 1.00 21.03 C ATOM 12 CZ2 TRP A 1 7.253 -3.431 -2.878 1.00 2.31 C ATOM 13 CZ3 TRP A 1 6.869 -2.980 -0.538 1.00 31.14 C ATOM 14 CH2 TRP A 1 7.697 -3.408 -1.584 1.00 3.13 C ATOM 0 H1 TRP A 1 2.314 -1.511 0.621 1.00 43.22 H new ATOM 0 H2 TRP A 1 2.332 0.181 0.767 1.00 43.22 H new ATOM 0 H3 TRP A 1 1.094 -0.583 -0.110 1.00 43.22 H new ATOM 0 HA TRP A 1 3.958 -0.532 -0.792 1.00 71.50 H new ATOM 0 HB2 TRP A 1 2.180 -2.515 -1.409 1.00 1.24 H new ATOM 0 HB3 TRP A 1 1.883 -1.417 -2.742 1.00 1.24 H new ATOM 0 HD1 TRP A 1 3.219 -2.292 -4.775 1.00 3.25 H new ATOM 0 HE1 TRP A 1 5.608 -3.180 -5.217 1.00 21.21 H new ATOM 0 HE3 TRP A 1 4.943 -2.235 0.036 1.00 21.03 H new ATOM 0 HZ2 TRP A 1 7.892 -3.762 -3.683 1.00 2.31 H new ATOM 0 HZ3 TRP A 1 7.250 -2.975 0.473 1.00 31.14 H new ATOM 0 HH2 TRP A 1 8.706 -3.726 -1.365 1.00 3.13 H new ATOM 25 N TRP A 2 3.611 1.673 -1.835 1.00 1.33 N ATOM 26 CA TRP A 2 3.468 2.960 -2.507 1.00 21.11 C ATOM 27 C TRP A 2 3.698 2.819 -4.008 1.00 33.45 C ATOM 28 O TRP A 2 3.091 3.532 -4.807 1.00 64.20 O ATOM 29 CB TRP A 2 4.450 3.976 -1.922 1.00 11.24 C ATOM 30 CG TRP A 2 5.592 4.295 -2.838 1.00 61.44 C ATOM 31 CD1 TRP A 2 6.853 3.774 -2.788 1.00 25.33 C ATOM 32 CD2 TRP A 2 5.577 5.208 -3.941 1.00 30.11 C ATOM 33 NE1 TRP A 2 7.624 4.308 -3.792 1.00 54.34 N ATOM 34 CE2 TRP A 2 6.864 5.190 -4.514 1.00 54.03 C ATOM 35 CE3 TRP A 2 4.602 6.037 -4.501 1.00 13.31 C ATOM 36 CZ2 TRP A 2 7.197 5.970 -5.618 1.00 2.50 C ATOM 37 CZ3 TRP A 2 4.935 6.812 -5.596 1.00 75.40 C ATOM 38 CH2 TRP A 2 6.223 6.773 -6.146 1.00 12.42 C ATOM 0 H TRP A 2 4.519 1.526 -1.394 1.00 1.33 H new ATOM 0 HA TRP A 2 2.450 3.315 -2.346 1.00 21.11 H new ATOM 0 HB2 TRP A 2 3.914 4.896 -1.688 1.00 11.24 H new ATOM 0 HB3 TRP A 2 4.845 3.589 -0.982 1.00 11.24 H new ATOM 0 HD1 TRP A 2 7.195 3.048 -2.065 1.00 25.33 H new ATOM 0 HE1 TRP A 2 8.603 4.084 -3.971 1.00 54.34 H new ATOM 0 HE3 TRP A 2 3.606 6.072 -4.086 1.00 13.31 H new ATOM 0 HZ2 TRP A 2 8.190 5.942 -6.043 1.00 2.50 H new ATOM 0 HZ3 TRP A 2 4.190 7.459 -6.035 1.00 75.40 H new ATOM 0 HH2 TRP A 2 6.452 7.389 -7.003 1.00 12.42 H new ATOM 49 N TRP A 3 4.575 1.895 -4.383 1.00 3.23 N ATOM 50 CA TRP A 3 4.884 1.661 -5.789 1.00 1.21 C ATOM 51 C TRP A 3 3.952 0.612 -6.384 1.00 34.34 C ATOM 52 O TRP A 3 4.314 -0.092 -7.327 1.00 35.34 O ATOM 53 CB TRP A 3 6.339 1.216 -5.946 1.00 0.14 C ATOM 54 CG TRP A 3 7.069 1.943 -7.035 1.00 35.24 C ATOM 55 CD1 TRP A 3 6.928 3.257 -7.380 1.00 74.53 C ATOM 56 CD2 TRP A 3 8.051 1.396 -7.921 1.00 31.11 C ATOM 57 NE1 TRP A 3 7.763 3.559 -8.428 1.00 43.12 N ATOM 58 CE2 TRP A 3 8.464 2.435 -8.778 1.00 13.13 C ATOM 59 CE3 TRP A 3 8.624 0.130 -8.073 1.00 14.31 C ATOM 60 CZ2 TRP A 3 9.421 2.245 -9.771 1.00 32.32 C ATOM 61 CZ3 TRP A 3 9.573 -0.057 -9.059 1.00 62.02 C ATOM 62 CH2 TRP A 3 9.965 0.995 -9.897 1.00 52.53 C ATOM 0 H TRP A 3 5.085 1.296 -3.734 1.00 3.23 H new ATOM 0 HA TRP A 3 4.738 2.597 -6.328 1.00 1.21 H new ATOM 0 HB2 TRP A 3 6.862 1.370 -5.002 1.00 0.14 H new ATOM 0 HB3 TRP A 3 6.364 0.146 -6.153 1.00 0.14 H new ATOM 0 HD1 TRP A 3 6.259 3.955 -6.900 1.00 74.53 H new ATOM 0 HE1 TRP A 3 7.848 4.473 -8.874 1.00 43.12 H new ATOM 0 HE3 TRP A 3 8.330 -0.687 -7.431 1.00 14.31 H new ATOM 0 HZ2 TRP A 3 9.723 3.055 -10.419 1.00 32.32 H new ATOM 0 HZ3 TRP A 3 10.021 -1.032 -9.186 1.00 62.02 H new ATOM 0 HH2 TRP A 3 10.711 0.816 -10.657 1.00 52.53 H new ATOM 73 N LYS A 4 2.749 0.511 -5.827 1.00 42.42 N ATOM 74 CA LYS A 4 1.763 -0.451 -6.303 1.00 61.43 C ATOM 75 C LYS A 4 1.361 -0.152 -7.744 1.00 3.51 C ATOM 76 O LYS A 4 0.771 -0.993 -8.422 1.00 24.11 O ATOM 77 CB LYS A 4 0.526 -0.433 -5.403 1.00 53.31 C ATOM 78 CG LYS A 4 -0.455 -1.555 -5.694 1.00 55.14 C ATOM 79 CD LYS A 4 -1.453 -1.732 -4.562 1.00 2.23 C ATOM 80 CE LYS A 4 -2.851 -2.016 -5.089 1.00 63.13 C ATOM 81 NZ LYS A 4 -3.848 -2.122 -3.988 1.00 60.45 N ATOM 0 H LYS A 4 2.434 1.085 -5.045 1.00 42.42 H new ATOM 0 HA LYS A 4 2.215 -1.442 -6.269 1.00 61.43 H new ATOM 0 HB2 LYS A 4 0.843 -0.500 -4.362 1.00 53.31 H new ATOM 0 HB3 LYS A 4 0.016 0.523 -5.520 1.00 53.31 H new ATOM 0 HG2 LYS A 4 -0.988 -1.342 -6.620 1.00 55.14 H new ATOM 0 HG3 LYS A 4 0.091 -2.486 -5.848 1.00 55.14 H new ATOM 0 HD2 LYS A 4 -1.133 -2.551 -3.918 1.00 2.23 H new ATOM 0 HD3 LYS A 4 -1.471 -0.832 -3.948 1.00 2.23 H new ATOM 0 HE2 LYS A 4 -3.149 -1.222 -5.774 1.00 63.13 H new ATOM 0 HE3 LYS A 4 -2.842 -2.944 -5.661 1.00 63.13 H new ATOM 0 HZ1 LYS A 4 -4.788 -2.316 -4.388 1.00 60.45 H new ATOM 0 HZ2 LYS A 4 -3.578 -2.896 -3.348 1.00 60.45 H new ATOM 0 HZ3 LYS A 4 -3.876 -1.228 -3.457 1.00 60.45 H new ATOM 95 N TYR A 5 1.686 1.051 -8.205 1.00 55.14 N ATOM 96 CA TYR A 5 1.357 1.462 -9.565 1.00 64.24 C ATOM 97 C TYR A 5 2.044 0.561 -10.587 1.00 71.43 C ATOM 98 O TYR A 5 1.562 0.396 -11.708 1.00 3.04 O ATOM 99 CB TYR A 5 1.769 2.917 -9.794 1.00 51.14 C ATOM 100 CG TYR A 5 1.295 3.858 -8.710 1.00 4.13 C ATOM 101 CD1 TYR A 5 -0.011 3.808 -8.241 1.00 15.30 C ATOM 102 CD2 TYR A 5 2.156 4.797 -8.153 1.00 32.52 C ATOM 103 CE1 TYR A 5 -0.448 4.667 -7.251 1.00 33.33 C ATOM 104 CE2 TYR A 5 1.728 5.658 -7.161 1.00 70.11 C ATOM 105 CZ TYR A 5 0.425 5.589 -6.714 1.00 0.42 C ATOM 106 OH TYR A 5 -0.006 6.445 -5.726 1.00 41.32 O ATOM 0 H TYR A 5 2.177 1.758 -7.657 1.00 55.14 H new ATOM 0 HA TYR A 5 0.278 1.372 -9.694 1.00 64.24 H new ATOM 0 HB2 TYR A 5 2.856 2.972 -9.862 1.00 51.14 H new ATOM 0 HB3 TYR A 5 1.373 3.251 -10.753 1.00 51.14 H new ATOM 0 HD1 TYR A 5 -0.697 3.085 -8.657 1.00 15.30 H new ATOM 0 HD2 TYR A 5 3.177 4.854 -8.502 1.00 32.52 H new ATOM 0 HE1 TYR A 5 -1.468 4.616 -6.900 1.00 33.33 H new ATOM 0 HE2 TYR A 5 2.410 6.381 -6.738 1.00 70.11 H new ATOM 0 HH TYR A 5 0.732 7.030 -5.456 1.00 41.32 H new ATOM 116 N GLU A 6 3.172 -0.021 -10.191 1.00 13.32 N ATOM 117 CA GLU A 6 3.925 -0.905 -11.072 1.00 21.32 C ATOM 118 C GLU A 6 3.500 -2.358 -10.877 1.00 52.15 C ATOM 119 O GLU A 6 3.923 -3.244 -11.620 1.00 62.12 O ATOM 120 CB GLU A 6 5.426 -0.763 -10.812 1.00 3.20 C ATOM 121 CG GLU A 6 5.875 0.674 -10.607 1.00 52.41 C ATOM 122 CD GLU A 6 7.105 1.023 -11.422 1.00 2.31 C ATOM 123 OE1 GLU A 6 7.884 0.102 -11.746 1.00 12.53 O ATOM 124 OE2 GLU A 6 7.289 2.218 -11.736 1.00 12.23 O ATOM 0 H GLU A 6 3.584 0.104 -9.266 1.00 13.32 H new ATOM 0 HA GLU A 6 3.713 -0.617 -12.102 1.00 21.32 H new ATOM 0 HB2 GLU A 6 5.690 -1.347 -9.930 1.00 3.20 H new ATOM 0 HB3 GLU A 6 5.974 -1.190 -11.652 1.00 3.20 H new ATOM 0 HG2 GLU A 6 5.061 1.347 -10.878 1.00 52.41 H new ATOM 0 HG3 GLU A 6 6.086 0.838 -9.550 1.00 52.41 H new ATOM 131 N ILE A 7 2.661 -2.593 -9.874 1.00 62.42 N ATOM 132 CA ILE A 7 2.178 -3.937 -9.582 1.00 63.33 C ATOM 133 C ILE A 7 0.910 -4.249 -10.369 1.00 54.50 C ATOM 134 O ILE A 7 0.705 -5.377 -10.819 1.00 40.51 O ATOM 135 CB ILE A 7 1.895 -4.120 -8.080 1.00 13.35 C ATOM 136 CG1 ILE A 7 3.198 -4.374 -7.320 1.00 20.34 C ATOM 137 CG2 ILE A 7 0.915 -5.263 -7.860 1.00 62.03 C ATOM 138 CD1 ILE A 7 3.861 -5.685 -7.680 1.00 64.10 C ATOM 0 H ILE A 7 2.302 -1.871 -9.250 1.00 62.42 H new ATOM 0 HA ILE A 7 2.967 -4.627 -9.881 1.00 63.33 H new ATOM 0 HB ILE A 7 1.446 -3.204 -7.696 1.00 13.35 H new ATOM 0 HG12 ILE A 7 3.892 -3.558 -7.521 1.00 20.34 H new ATOM 0 HG13 ILE A 7 2.993 -4.361 -6.249 1.00 20.34 H new ATOM 0 HG21 ILE A 7 0.725 -5.379 -6.793 1.00 62.03 H new ATOM 0 HG22 ILE A 7 -0.021 -5.043 -8.373 1.00 62.03 H new ATOM 0 HG23 ILE A 7 1.338 -6.186 -8.256 1.00 62.03 H new ATOM 0 HD11 ILE A 7 4.779 -5.799 -7.103 1.00 64.10 H new ATOM 0 HD12 ILE A 7 3.185 -6.509 -7.452 1.00 64.10 H new ATOM 0 HD13 ILE A 7 4.097 -5.693 -8.744 1.00 64.10 H new ATOM 150 N THR A 8 0.059 -3.240 -10.533 1.00 42.14 N ATOM 151 CA THR A 8 -1.190 -3.405 -11.266 1.00 44.24 C ATOM 152 C THR A 8 -0.950 -4.065 -12.620 1.00 1.45 C ATOM 153 O THR A 8 -1.840 -4.711 -13.174 1.00 2.31 O ATOM 154 CB THR A 8 -1.895 -2.053 -11.485 1.00 74.20 C ATOM 155 OG1 THR A 8 -1.200 -1.293 -12.479 1.00 51.43 O ATOM 156 CG2 THR A 8 -1.961 -1.261 -10.188 1.00 35.21 C ATOM 0 H THR A 8 0.213 -2.300 -10.168 1.00 42.14 H new ATOM 0 HA THR A 8 -1.830 -4.047 -10.660 1.00 44.24 H new ATOM 0 HB THR A 8 -2.912 -2.250 -11.824 1.00 74.20 H new ATOM 0 HG1 THR A 8 -0.426 -0.852 -12.071 1.00 51.43 H new ATOM 0 HG21 THR A 8 -2.463 -0.310 -10.367 1.00 35.21 H new ATOM 0 HG22 THR A 8 -2.517 -1.830 -9.442 1.00 35.21 H new ATOM 0 HG23 THR A 8 -0.951 -1.075 -9.824 1.00 35.21 H new ATOM 164 N THR A 9 0.259 -3.899 -13.148 1.00 31.02 N ATOM 165 CA THR A 9 0.616 -4.478 -14.437 1.00 34.33 C ATOM 166 C THR A 9 0.513 -5.999 -14.403 1.00 55.15 C ATOM 167 O THR A 9 -0.200 -6.600 -15.209 1.00 3.45 O ATOM 168 CB THR A 9 2.044 -4.081 -14.855 1.00 53.13 C ATOM 169 OG1 THR A 9 2.006 -2.900 -15.665 1.00 23.50 O ATOM 170 CG2 THR A 9 2.716 -5.208 -15.624 1.00 73.43 C ATOM 0 H THR A 9 1.007 -3.368 -12.702 1.00 31.02 H new ATOM 0 HA THR A 9 -0.091 -4.084 -15.167 1.00 34.33 H new ATOM 0 HB THR A 9 2.622 -3.884 -13.952 1.00 53.13 H new ATOM 0 HG1 THR A 9 2.918 -2.653 -15.926 1.00 23.50 H new ATOM 0 HG21 THR A 9 3.723 -4.904 -15.909 1.00 73.43 H new ATOM 0 HG22 THR A 9 2.769 -6.097 -14.995 1.00 73.43 H new ATOM 0 HG23 THR A 9 2.138 -5.432 -16.520 1.00 73.43 H new ATOM 178 N ILE A 10 1.227 -6.615 -13.468 1.00 33.32 N ATOM 179 CA ILE A 10 1.213 -8.066 -13.329 1.00 64.25 C ATOM 180 C ILE A 10 0.038 -8.526 -12.474 1.00 72.10 C ATOM 181 O ILE A 10 -0.424 -9.662 -12.593 1.00 40.50 O ATOM 182 CB ILE A 10 2.522 -8.584 -12.704 1.00 62.25 C ATOM 183 CG1 ILE A 10 2.485 -8.424 -11.183 1.00 72.33 C ATOM 184 CG2 ILE A 10 3.717 -7.847 -13.291 1.00 21.32 C ATOM 185 CD1 ILE A 10 2.904 -7.050 -10.710 1.00 31.23 C ATOM 0 H ILE A 10 1.823 -6.132 -12.795 1.00 33.32 H new ATOM 0 HA ILE A 10 1.111 -8.478 -14.333 1.00 64.25 H new ATOM 0 HB ILE A 10 2.624 -9.644 -12.936 1.00 62.25 H new ATOM 0 HG12 ILE A 10 1.475 -8.629 -10.829 1.00 72.33 H new ATOM 0 HG13 ILE A 10 3.139 -9.170 -10.731 1.00 72.33 H new ATOM 0 HG21 ILE A 10 4.635 -8.224 -12.840 1.00 21.32 H new ATOM 0 HG22 ILE A 10 3.750 -8.008 -14.369 1.00 21.32 H new ATOM 0 HG23 ILE A 10 3.623 -6.781 -13.086 1.00 21.32 H new ATOM 0 HD11 ILE A 10 2.854 -7.009 -9.622 1.00 31.23 H new ATOM 0 HD12 ILE A 10 3.925 -6.849 -11.034 1.00 31.23 H new ATOM 0 HD13 ILE A 10 2.235 -6.300 -11.133 1.00 31.23 H new ATOM 197 N HIS A 11 -0.444 -7.636 -11.612 1.00 63.01 N ATOM 198 CA HIS A 11 -1.568 -7.950 -10.738 1.00 12.55 C ATOM 199 C HIS A 11 -2.774 -8.414 -11.549 1.00 13.45 C ATOM 200 O HIS A 11 -3.684 -9.050 -11.018 1.00 4.34 O ATOM 201 CB HIS A 11 -1.943 -6.729 -9.897 1.00 14.13 C ATOM 202 CG HIS A 11 -3.081 -6.977 -8.955 1.00 73.10 C ATOM 203 ND1 HIS A 11 -3.199 -8.127 -8.204 1.00 32.24 N ATOM 204 CD2 HIS A 11 -4.155 -6.214 -8.644 1.00 32.33 C ATOM 205 CE1 HIS A 11 -4.297 -8.062 -7.472 1.00 53.01 C ATOM 206 NE2 HIS A 11 -4.895 -6.911 -7.720 1.00 55.23 N ATOM 0 H HIS A 11 -0.074 -6.692 -11.500 1.00 63.01 H new ATOM 0 HA HIS A 11 -1.266 -8.760 -10.075 1.00 12.55 H new ATOM 0 HB2 HIS A 11 -1.071 -6.411 -9.325 1.00 14.13 H new ATOM 0 HB3 HIS A 11 -2.206 -5.907 -10.562 1.00 14.13 H new ATOM 0 HD2 HIS A 11 -4.387 -5.239 -9.047 1.00 32.33 H new ATOM 0 HE1 HIS A 11 -4.646 -8.821 -6.787 1.00 53.01 H new ATOM 0 HE2 HIS A 11 -5.765 -6.591 -7.295 1.00 55.23 H new ATOM 214 N ASN A 12 -2.775 -8.090 -12.838 1.00 4.24 N ATOM 215 CA ASN A 12 -3.870 -8.472 -13.721 1.00 63.45 C ATOM 216 C ASN A 12 -3.776 -9.948 -14.096 1.00 33.52 C ATOM 217 O ASN A 12 -4.752 -10.548 -14.550 1.00 64.13 O ATOM 218 CB ASN A 12 -3.856 -7.612 -14.987 1.00 11.04 C ATOM 219 CG ASN A 12 -4.957 -6.569 -14.988 1.00 43.31 C ATOM 220 OD1 ASN A 12 -5.970 -6.720 -15.671 1.00 22.11 O ATOM 221 ND2 ASN A 12 -4.762 -5.502 -14.221 1.00 63.14 N ATOM 0 H ASN A 12 -2.030 -7.564 -13.294 1.00 4.24 H new ATOM 0 HA ASN A 12 -4.807 -8.309 -13.189 1.00 63.45 H new ATOM 0 HB2 ASN A 12 -2.889 -7.116 -15.076 1.00 11.04 H new ATOM 0 HB3 ASN A 12 -3.966 -8.254 -15.861 1.00 11.04 H new ATOM 0 HD21 ASN A 12 -5.467 -4.766 -14.182 1.00 63.14 H new ATOM 0 HD22 ASN A 12 -3.907 -5.418 -13.671 1.00 63.14 H new ATOM 228 N LEU A 13 -2.597 -10.529 -13.902 1.00 13.25 N ATOM 229 CA LEU A 13 -2.376 -11.936 -14.218 1.00 5.42 C ATOM 230 C LEU A 13 -1.962 -12.715 -12.973 1.00 40.25 C ATOM 231 O LEU A 13 -2.059 -13.942 -12.936 1.00 4.41 O ATOM 232 CB LEU A 13 -1.302 -12.072 -15.299 1.00 74.53 C ATOM 233 CG LEU A 13 0.146 -11.928 -14.830 1.00 53.21 C ATOM 234 CD1 LEU A 13 0.866 -13.265 -14.901 1.00 32.42 C ATOM 235 CD2 LEU A 13 0.874 -10.883 -15.663 1.00 23.12 C ATOM 0 H LEU A 13 -1.779 -10.048 -13.527 1.00 13.25 H new ATOM 0 HA LEU A 13 -3.313 -12.352 -14.589 1.00 5.42 H new ATOM 0 HB2 LEU A 13 -1.414 -13.047 -15.773 1.00 74.53 H new ATOM 0 HB3 LEU A 13 -1.490 -11.321 -16.066 1.00 74.53 H new ATOM 0 HG LEU A 13 0.140 -11.597 -13.791 1.00 53.21 H new ATOM 0 HD11 LEU A 13 1.895 -13.142 -14.563 1.00 32.42 H new ATOM 0 HD12 LEU A 13 0.358 -13.986 -14.261 1.00 32.42 H new ATOM 0 HD13 LEU A 13 0.862 -13.626 -15.929 1.00 32.42 H new ATOM 0 HD21 LEU A 13 1.903 -10.793 -15.316 1.00 23.12 H new ATOM 0 HD22 LEU A 13 0.869 -11.185 -16.710 1.00 23.12 H new ATOM 0 HD23 LEU A 13 0.371 -9.921 -15.560 1.00 23.12 H new ATOM 247 N PHE A 14 -1.503 -11.994 -11.956 1.00 22.12 N ATOM 248 CA PHE A 14 -1.076 -12.618 -10.709 1.00 3.33 C ATOM 249 C PHE A 14 -2.279 -13.022 -9.863 1.00 34.23 C ATOM 250 O PHE A 14 -2.199 -13.943 -9.050 1.00 22.14 O ATOM 251 CB PHE A 14 -0.180 -11.663 -9.917 1.00 45.12 C ATOM 252 CG PHE A 14 1.271 -12.053 -9.930 1.00 51.10 C ATOM 253 CD1 PHE A 14 1.760 -12.981 -9.025 1.00 62.44 C ATOM 254 CD2 PHE A 14 2.145 -11.491 -10.847 1.00 32.51 C ATOM 255 CE1 PHE A 14 3.095 -13.341 -9.035 1.00 34.33 C ATOM 256 CE2 PHE A 14 3.480 -11.848 -10.861 1.00 42.13 C ATOM 257 CZ PHE A 14 3.955 -12.775 -9.955 1.00 4.15 C ATOM 0 H PHE A 14 -1.417 -10.978 -11.970 1.00 22.12 H new ATOM 0 HA PHE A 14 -0.510 -13.516 -10.957 1.00 3.33 H new ATOM 0 HB2 PHE A 14 -0.282 -10.658 -10.327 1.00 45.12 H new ATOM 0 HB3 PHE A 14 -0.528 -11.623 -8.885 1.00 45.12 H new ATOM 0 HD1 PHE A 14 1.091 -13.428 -8.304 1.00 62.44 H new ATOM 0 HD2 PHE A 14 1.779 -10.766 -11.559 1.00 32.51 H new ATOM 0 HE1 PHE A 14 3.465 -14.065 -8.324 1.00 34.33 H new ATOM 0 HE2 PHE A 14 4.151 -11.402 -11.580 1.00 42.13 H new ATOM 0 HZ PHE A 14 4.997 -13.057 -9.966 1.00 4.15 H new ATOM 267 N ARG A 15 -3.394 -12.327 -10.060 1.00 54.42 N ATOM 268 CA ARG A 15 -4.615 -12.611 -9.315 1.00 23.31 C ATOM 269 C ARG A 15 -5.024 -14.072 -9.480 1.00 20.05 C ATOM 270 O ARG A 15 -5.677 -14.647 -8.609 1.00 21.34 O ATOM 271 CB ARG A 15 -5.748 -11.697 -9.783 1.00 14.03 C ATOM 272 CG ARG A 15 -6.033 -11.793 -11.273 1.00 31.33 C ATOM 273 CD ARG A 15 -7.327 -12.544 -11.545 1.00 61.42 C ATOM 274 NE ARG A 15 -7.582 -12.694 -12.975 1.00 51.24 N ATOM 275 CZ ARG A 15 -8.676 -13.261 -13.471 1.00 70.24 C ATOM 276 NH1 ARG A 15 -9.611 -13.730 -12.657 1.00 14.32 N ATOM 277 NH2 ARG A 15 -8.836 -13.360 -14.785 1.00 32.42 N ATOM 0 H ARG A 15 -3.477 -11.562 -10.730 1.00 54.42 H new ATOM 0 HA ARG A 15 -4.419 -12.423 -8.259 1.00 23.31 H new ATOM 0 HB2 ARG A 15 -6.655 -11.945 -9.232 1.00 14.03 H new ATOM 0 HB3 ARG A 15 -5.497 -10.666 -9.536 1.00 14.03 H new ATOM 0 HG2 ARG A 15 -6.096 -10.791 -11.698 1.00 31.33 H new ATOM 0 HG3 ARG A 15 -5.206 -12.299 -11.771 1.00 31.33 H new ATOM 0 HD2 ARG A 15 -7.279 -13.529 -11.080 1.00 61.42 H new ATOM 0 HD3 ARG A 15 -8.159 -12.013 -11.082 1.00 61.42 H new ATOM 0 HE ARG A 15 -6.882 -12.344 -13.629 1.00 51.24 H new ATOM 0 HH11 ARG A 15 -9.492 -13.656 -11.647 1.00 14.32 H new ATOM 0 HH12 ARG A 15 -10.450 -14.165 -13.041 1.00 14.32 H new ATOM 0 HH21 ARG A 15 -8.119 -13.001 -15.415 1.00 32.42 H new ATOM 0 HH22 ARG A 15 -9.676 -13.796 -15.165 1.00 32.42 H new ATOM 291 N LYS A 16 -4.636 -14.667 -10.603 1.00 13.42 N ATOM 292 CA LYS A 16 -4.961 -16.060 -10.883 1.00 33.11 C ATOM 293 C LYS A 16 -4.196 -16.995 -9.952 1.00 65.13 C ATOM 294 O LYS A 16 -4.634 -18.114 -9.681 1.00 41.13 O ATOM 295 CB LYS A 16 -4.639 -16.397 -12.340 1.00 61.44 C ATOM 296 CG LYS A 16 -5.368 -15.520 -13.343 1.00 73.43 C ATOM 297 CD LYS A 16 -4.495 -15.203 -14.545 1.00 43.24 C ATOM 298 CE LYS A 16 -4.805 -16.121 -15.718 1.00 24.13 C ATOM 299 NZ LYS A 16 -4.156 -17.453 -15.565 1.00 74.13 N ATOM 0 H LYS A 16 -4.095 -14.205 -11.335 1.00 13.42 H new ATOM 0 HA LYS A 16 -6.028 -16.200 -10.712 1.00 33.11 H new ATOM 0 HB2 LYS A 16 -3.565 -16.299 -12.498 1.00 61.44 H new ATOM 0 HB3 LYS A 16 -4.895 -17.440 -12.528 1.00 61.44 H new ATOM 0 HG2 LYS A 16 -6.276 -16.023 -13.675 1.00 73.43 H new ATOM 0 HG3 LYS A 16 -5.675 -14.592 -12.861 1.00 73.43 H new ATOM 0 HD2 LYS A 16 -4.648 -14.166 -14.843 1.00 43.24 H new ATOM 0 HD3 LYS A 16 -3.445 -15.304 -14.270 1.00 43.24 H new ATOM 0 HE2 LYS A 16 -5.884 -16.250 -15.803 1.00 24.13 H new ATOM 0 HE3 LYS A 16 -4.466 -15.656 -16.643 1.00 24.13 H new ATOM 0 HZ1 LYS A 16 -4.391 -18.050 -16.384 1.00 74.13 H new ATOM 0 HZ2 LYS A 16 -3.125 -17.332 -15.509 1.00 74.13 H new ATOM 0 HZ3 LYS A 16 -4.499 -17.908 -14.695 1.00 74.13 H new ATOM 313 N LEU A 17 -3.051 -16.530 -9.465 1.00 2.23 N ATOM 314 CA LEU A 17 -2.224 -17.324 -8.562 1.00 74.24 C ATOM 315 C LEU A 17 -2.618 -17.083 -7.109 1.00 13.23 C ATOM 316 O LEU A 17 -2.538 -17.985 -6.274 1.00 10.42 O ATOM 317 CB LEU A 17 -0.746 -16.988 -8.765 1.00 22.24 C ATOM 318 CG LEU A 17 0.253 -17.897 -8.047 1.00 42.05 C ATOM 319 CD1 LEU A 17 0.418 -19.208 -8.800 1.00 71.12 C ATOM 320 CD2 LEU A 17 1.595 -17.197 -7.892 1.00 42.34 C ATOM 0 H LEU A 17 -2.674 -15.607 -9.680 1.00 2.23 H new ATOM 0 HA LEU A 17 -2.386 -18.377 -8.792 1.00 74.24 H new ATOM 0 HB2 LEU A 17 -0.531 -17.017 -9.833 1.00 22.24 H new ATOM 0 HB3 LEU A 17 -0.578 -15.963 -8.434 1.00 22.24 H new ATOM 0 HG LEU A 17 -0.136 -18.119 -7.053 1.00 42.05 H new ATOM 0 HD11 LEU A 17 1.132 -19.842 -8.275 1.00 71.12 H new ATOM 0 HD12 LEU A 17 -0.544 -19.717 -8.859 1.00 71.12 H new ATOM 0 HD13 LEU A 17 0.784 -19.006 -9.807 1.00 71.12 H new ATOM 0 HD21 LEU A 17 2.293 -17.858 -7.379 1.00 42.34 H new ATOM 0 HD22 LEU A 17 1.990 -16.945 -8.876 1.00 42.34 H new ATOM 0 HD23 LEU A 17 1.465 -16.285 -7.309 1.00 42.34 H new ATOM 332 N THR A 18 -3.047 -15.860 -6.812 1.00 43.42 N ATOM 333 CA THR A 18 -3.454 -15.499 -5.460 1.00 74.51 C ATOM 334 C THR A 18 -4.546 -16.432 -4.948 1.00 71.22 C ATOM 335 O THR A 18 -4.568 -16.791 -3.770 1.00 53.23 O ATOM 336 CB THR A 18 -3.964 -14.047 -5.395 1.00 63.20 C ATOM 337 OG1 THR A 18 -5.162 -13.913 -6.168 1.00 45.00 O ATOM 338 CG2 THR A 18 -2.909 -13.080 -5.912 1.00 73.33 C ATOM 0 H THR A 18 -3.121 -15.102 -7.491 1.00 43.42 H new ATOM 0 HA THR A 18 -2.571 -15.595 -4.828 1.00 74.51 H new ATOM 0 HB THR A 18 -4.176 -13.806 -4.353 1.00 63.20 H new ATOM 0 HG1 THR A 18 -5.117 -14.506 -6.947 1.00 45.00 H new ATOM 0 HG21 THR A 18 -3.291 -12.061 -5.857 1.00 73.33 H new ATOM 0 HG22 THR A 18 -2.009 -13.164 -5.303 1.00 73.33 H new ATOM 0 HG23 THR A 18 -2.670 -13.322 -6.948 1.00 73.33 H new ATOM 346 N HIS A 19 -5.451 -16.823 -5.840 1.00 43.15 N ATOM 347 CA HIS A 19 -6.545 -17.716 -5.478 1.00 75.14 C ATOM 348 C HIS A 19 -6.013 -19.006 -4.861 1.00 0.43 C ATOM 349 O HIS A 19 -6.704 -19.664 -4.083 1.00 61.22 O ATOM 350 CB HIS A 19 -7.396 -18.039 -6.707 1.00 51.22 C ATOM 351 CG HIS A 19 -8.866 -17.867 -6.480 1.00 34.22 C ATOM 352 ND1 HIS A 19 -9.435 -16.668 -6.106 1.00 52.24 N ATOM 353 CD2 HIS A 19 -9.886 -18.752 -6.577 1.00 15.43 C ATOM 354 CE1 HIS A 19 -10.741 -16.822 -5.982 1.00 33.42 C ATOM 355 NE2 HIS A 19 -11.041 -18.078 -6.262 1.00 41.11 N ATOM 0 H HIS A 19 -5.448 -16.535 -6.819 1.00 43.15 H new ATOM 0 HA HIS A 19 -7.165 -17.209 -4.739 1.00 75.14 H new ATOM 0 HB2 HIS A 19 -7.087 -17.397 -7.532 1.00 51.22 H new ATOM 0 HB3 HIS A 19 -7.202 -19.067 -7.013 1.00 51.22 H new ATOM 0 HD2 HIS A 19 -9.807 -19.794 -6.851 1.00 15.43 H new ATOM 0 HE1 HIS A 19 -11.444 -16.052 -5.700 1.00 33.42 H new ATOM 0 HE2 HIS A 19 -11.978 -18.482 -6.247 1.00 41.11 H new ATOM 363 N ARG A 20 -4.781 -19.360 -5.213 1.00 34.04 N ATOM 364 CA ARG A 20 -4.158 -20.571 -4.694 1.00 65.54 C ATOM 365 C ARG A 20 -3.153 -20.238 -3.596 1.00 25.24 C ATOM 366 O ARG A 20 -2.880 -21.059 -2.719 1.00 23.30 O ATOM 367 CB ARG A 20 -3.461 -21.335 -5.823 1.00 14.14 C ATOM 368 CG ARG A 20 -4.396 -21.740 -6.951 1.00 22.12 C ATOM 369 CD ARG A 20 -3.743 -21.549 -8.311 1.00 1.22 C ATOM 370 NE ARG A 20 -4.686 -21.763 -9.405 1.00 43.55 N ATOM 371 CZ ARG A 20 -5.109 -22.962 -9.787 1.00 64.44 C ATOM 372 NH1 ARG A 20 -4.675 -24.051 -9.166 1.00 52.51 N ATOM 373 NH2 ARG A 20 -5.967 -23.076 -10.793 1.00 15.44 N ATOM 0 H ARG A 20 -4.195 -18.826 -5.855 1.00 34.04 H new ATOM 0 HA ARG A 20 -4.941 -21.198 -4.268 1.00 65.54 H new ATOM 0 HB2 ARG A 20 -2.661 -20.716 -6.230 1.00 14.14 H new ATOM 0 HB3 ARG A 20 -2.994 -22.229 -5.411 1.00 14.14 H new ATOM 0 HG2 ARG A 20 -4.685 -22.784 -6.828 1.00 22.12 H new ATOM 0 HG3 ARG A 20 -5.310 -21.148 -6.898 1.00 22.12 H new ATOM 0 HD2 ARG A 20 -3.333 -20.541 -8.378 1.00 1.22 H new ATOM 0 HD3 ARG A 20 -2.907 -22.241 -8.412 1.00 1.22 H new ATOM 0 HE ARG A 20 -5.039 -20.946 -9.903 1.00 43.55 H new ATOM 0 HH11 ARG A 20 -4.015 -23.968 -8.393 1.00 52.51 H new ATOM 0 HH12 ARG A 20 -5.002 -24.971 -9.462 1.00 52.51 H new ATOM 0 HH21 ARG A 20 -6.303 -22.242 -11.274 1.00 15.44 H new ATOM 0 HH22 ARG A 20 -6.291 -23.998 -11.085 1.00 15.44 H new ATOM 387 N LEU A 21 -2.605 -19.029 -3.649 1.00 64.23 N ATOM 388 CA LEU A 21 -1.629 -18.587 -2.659 1.00 40.31 C ATOM 389 C LEU A 21 -2.287 -18.386 -1.298 1.00 33.42 C ATOM 390 O LEU A 21 -2.119 -19.200 -0.389 1.00 71.24 O ATOM 391 CB LEU A 21 -0.966 -17.286 -3.114 1.00 4.41 C ATOM 392 CG LEU A 21 -0.113 -17.374 -4.380 1.00 52.23 C ATOM 393 CD1 LEU A 21 -0.023 -16.016 -5.059 1.00 14.20 C ATOM 394 CD2 LEU A 21 1.276 -17.901 -4.053 1.00 20.24 C ATOM 0 H LEU A 21 -2.820 -18.337 -4.367 1.00 64.23 H new ATOM 0 HA LEU A 21 -0.868 -19.362 -2.564 1.00 40.31 H new ATOM 0 HB2 LEU A 21 -1.746 -16.542 -3.276 1.00 4.41 H new ATOM 0 HB3 LEU A 21 -0.339 -16.918 -2.302 1.00 4.41 H new ATOM 0 HG LEU A 21 -0.591 -18.071 -5.068 1.00 52.23 H new ATOM 0 HD11 LEU A 21 0.588 -16.098 -5.958 1.00 14.20 H new ATOM 0 HD12 LEU A 21 -1.023 -15.678 -5.330 1.00 14.20 H new ATOM 0 HD13 LEU A 21 0.431 -15.297 -4.377 1.00 14.20 H new ATOM 0 HD21 LEU A 21 1.868 -17.957 -4.966 1.00 20.24 H new ATOM 0 HD22 LEU A 21 1.763 -17.230 -3.345 1.00 20.24 H new ATOM 0 HD23 LEU A 21 1.194 -18.895 -3.613 1.00 20.24 H new ATOM 406 N PHE A 22 -3.039 -17.299 -1.164 1.00 52.12 N ATOM 407 CA PHE A 22 -3.724 -16.992 0.086 1.00 75.01 C ATOM 408 C PHE A 22 -4.557 -18.181 0.556 1.00 75.14 C ATOM 409 O PHE A 22 -4.711 -18.410 1.756 1.00 40.35 O ATOM 410 CB PHE A 22 -4.620 -15.764 -0.087 1.00 55.22 C ATOM 411 CG PHE A 22 -3.862 -14.510 -0.414 1.00 43.45 C ATOM 412 CD1 PHE A 22 -3.573 -14.182 -1.729 1.00 53.34 C ATOM 413 CD2 PHE A 22 -3.436 -13.659 0.593 1.00 13.30 C ATOM 414 CE1 PHE A 22 -2.876 -13.028 -2.034 1.00 65.11 C ATOM 415 CE2 PHE A 22 -2.739 -12.504 0.294 1.00 3.44 C ATOM 416 CZ PHE A 22 -2.457 -12.189 -1.021 1.00 2.54 C ATOM 0 H PHE A 22 -3.190 -16.616 -1.906 1.00 52.12 H new ATOM 0 HA PHE A 22 -2.969 -16.778 0.842 1.00 75.01 H new ATOM 0 HB2 PHE A 22 -5.342 -15.960 -0.880 1.00 55.22 H new ATOM 0 HB3 PHE A 22 -5.188 -15.607 0.830 1.00 55.22 H new ATOM 0 HD1 PHE A 22 -3.896 -14.836 -2.525 1.00 53.34 H new ATOM 0 HD2 PHE A 22 -3.651 -13.901 1.623 1.00 13.30 H new ATOM 0 HE1 PHE A 22 -2.660 -12.783 -3.063 1.00 65.11 H new ATOM 0 HE2 PHE A 22 -2.415 -11.848 1.088 1.00 3.44 H new ATOM 0 HZ PHE A 22 -1.910 -11.288 -1.256 1.00 2.54 H new ATOM 426 N ARG A 23 -5.093 -18.934 -0.399 1.00 74.41 N ATOM 427 CA ARG A 23 -5.912 -20.099 -0.084 1.00 53.32 C ATOM 428 C ARG A 23 -5.055 -21.232 0.473 1.00 13.51 C ATOM 429 O ARG A 23 -5.504 -22.003 1.322 1.00 44.34 O ATOM 430 CB ARG A 23 -6.659 -20.576 -1.331 1.00 51.11 C ATOM 431 CG ARG A 23 -7.341 -21.923 -1.155 1.00 1.25 C ATOM 432 CD ARG A 23 -6.667 -23.002 -1.988 1.00 10.14 C ATOM 433 NE ARG A 23 -7.469 -23.378 -3.149 1.00 32.05 N ATOM 434 CZ ARG A 23 -7.284 -24.498 -3.838 1.00 44.14 C ATOM 435 NH1 ARG A 23 -6.329 -25.347 -3.486 1.00 24.23 N ATOM 436 NH2 ARG A 23 -8.055 -24.770 -4.883 1.00 63.34 N ATOM 0 H ARG A 23 -4.975 -18.758 -1.397 1.00 74.41 H new ATOM 0 HA ARG A 23 -6.637 -19.807 0.676 1.00 53.32 H new ATOM 0 HB2 ARG A 23 -7.408 -19.832 -1.602 1.00 51.11 H new ATOM 0 HB3 ARG A 23 -5.957 -20.640 -2.162 1.00 51.11 H new ATOM 0 HG2 ARG A 23 -7.320 -22.208 -0.103 1.00 1.25 H new ATOM 0 HG3 ARG A 23 -8.389 -21.842 -1.442 1.00 1.25 H new ATOM 0 HD2 ARG A 23 -5.692 -22.647 -2.321 1.00 10.14 H new ATOM 0 HD3 ARG A 23 -6.491 -23.881 -1.368 1.00 10.14 H new ATOM 0 HE ARG A 23 -8.212 -22.746 -3.447 1.00 32.05 H new ATOM 0 HH11 ARG A 23 -5.734 -25.141 -2.684 1.00 24.23 H new ATOM 0 HH12 ARG A 23 -6.189 -26.206 -4.017 1.00 24.23 H new ATOM 0 HH21 ARG A 23 -8.790 -24.119 -5.158 1.00 63.34 H new ATOM 0 HH22 ARG A 23 -7.912 -25.630 -5.412 1.00 63.34 H new ATOM 450 N ARG A 24 -3.821 -21.325 -0.010 1.00 62.52 N ATOM 451 CA ARG A 24 -2.902 -22.365 0.438 1.00 1.32 C ATOM 452 C ARG A 24 -3.467 -23.752 0.149 1.00 35.15 C ATOM 453 O ARG A 24 -2.723 -24.688 -0.144 1.00 51.20 O ATOM 454 CB ARG A 24 -2.623 -22.217 1.935 1.00 22.31 C ATOM 455 CG ARG A 24 -1.346 -21.453 2.244 1.00 22.22 C ATOM 456 CD ARG A 24 -1.633 -20.180 3.024 1.00 54.32 C ATOM 457 NE ARG A 24 -1.918 -20.451 4.430 1.00 25.33 N ATOM 458 CZ ARG A 24 -0.989 -20.804 5.313 1.00 74.23 C ATOM 459 NH1 ARG A 24 0.276 -20.927 4.936 1.00 72.03 N ATOM 460 NH2 ARG A 24 -1.326 -21.034 6.575 1.00 30.44 N ATOM 0 H ARG A 24 -3.434 -20.693 -0.711 1.00 62.52 H new ATOM 0 HA ARG A 24 -1.968 -22.251 -0.112 1.00 1.32 H new ATOM 0 HB2 ARG A 24 -3.464 -21.707 2.404 1.00 22.31 H new ATOM 0 HB3 ARG A 24 -2.561 -23.208 2.384 1.00 22.31 H new ATOM 0 HG2 ARG A 24 -0.671 -22.088 2.818 1.00 22.22 H new ATOM 0 HG3 ARG A 24 -0.836 -21.204 1.314 1.00 22.22 H new ATOM 0 HD2 ARG A 24 -0.777 -19.509 2.951 1.00 54.32 H new ATOM 0 HD3 ARG A 24 -2.482 -19.664 2.575 1.00 54.32 H new ATOM 0 HE ARG A 24 -2.882 -20.365 4.752 1.00 25.33 H new ATOM 0 HH11 ARG A 24 0.539 -20.751 3.966 1.00 72.03 H new ATOM 0 HH12 ARG A 24 0.987 -21.198 5.616 1.00 72.03 H new ATOM 0 HH21 ARG A 24 -2.298 -20.940 6.868 1.00 30.44 H new ATOM 0 HH22 ARG A 24 -0.613 -21.305 7.252 1.00 30.44 H new