USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 37:sc= 0.0587 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 2 22.832 23.087 -14.575 1.00 0.00 N ATOM 15 CA LYS A 2 24.204 23.469 -15.031 1.00 0.00 C ATOM 16 C LYS A 2 25.191 22.269 -14.889 1.00 0.00 C ATOM 17 O LYS A 2 25.176 21.585 -13.858 1.00 0.00 O ATOM 18 CB LYS A 2 24.780 24.765 -14.352 1.00 0.00 C ATOM 19 CG LYS A 2 25.052 24.824 -12.810 1.00 0.00 C ATOM 20 CD LYS A 2 26.001 25.937 -12.282 1.00 0.00 C ATOM 21 CE LYS A 2 25.419 27.355 -12.074 1.00 0.00 C ATOM 22 NZ LYS A 2 24.589 27.486 -10.859 1.00 0.00 N ATOM 0 HA LYS A 2 24.100 23.724 -16.086 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.723 24.992 -14.850 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.092 25.578 -14.585 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.092 24.935 -12.305 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.463 23.861 -12.506 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.410 25.602 -11.329 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.837 26.019 -12.976 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.240 28.070 -12.021 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.819 27.622 -12.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.234 28.461 -10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.786 26.828 -10.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.163 27.262 -10.021 1.00 0.00 H new ATOM 36 N TYR A 3 26.078 22.088 -15.897 1.00 0.00 N ATOM 37 CA TYR A 3 27.272 21.229 -15.827 1.00 0.00 C ATOM 38 C TYR A 3 28.401 22.236 -15.500 1.00 0.00 C ATOM 39 O TYR A 3 28.678 23.140 -16.301 1.00 0.00 O ATOM 40 CB TYR A 3 27.485 20.454 -17.153 1.00 0.00 C ATOM 41 CG TYR A 3 27.798 21.166 -18.509 1.00 0.00 C ATOM 42 CD1 TYR A 3 26.955 22.133 -19.055 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.909 20.770 -19.249 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.204 22.670 -20.302 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.136 21.290 -20.508 1.00 0.00 C ATOM 46 CZ TYR A 3 28.289 22.241 -21.033 1.00 0.00 C ATOM 47 OH TYR A 3 28.534 22.769 -22.273 1.00 0.00 O ATOM 0 H TYR A 3 25.975 22.549 -16.801 1.00 0.00 H new ATOM 0 HA TYR A 3 27.212 20.437 -15.081 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.300 19.753 -16.975 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.584 19.861 -17.314 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.095 22.467 -18.494 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.599 20.050 -18.835 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.547 23.427 -20.704 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.983 20.949 -21.085 1.00 0.00 H new ATOM 0 HH TYR A 3 29.339 22.357 -22.651 1.00 0.00 H new ATOM 57 N GLU A 4 28.954 22.122 -14.277 1.00 0.00 N ATOM 58 CA GLU A 4 30.159 22.874 -13.860 1.00 0.00 C ATOM 59 C GLU A 4 31.249 21.802 -14.081 1.00 0.00 C ATOM 60 O GLU A 4 31.408 20.888 -13.261 1.00 0.00 O ATOM 61 CB GLU A 4 30.035 23.424 -12.415 1.00 0.00 C ATOM 62 CG GLU A 4 31.340 24.047 -11.875 1.00 0.00 C ATOM 63 CD GLU A 4 31.165 24.707 -10.516 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.518 25.774 -10.444 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.674 24.162 -9.513 1.00 0.00 O ATOM 0 H GLU A 4 28.582 21.509 -13.551 1.00 0.00 H new ATOM 0 HA GLU A 4 30.363 23.793 -14.410 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.246 24.175 -12.388 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.728 22.615 -11.753 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.103 23.272 -11.801 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.705 24.786 -12.588 1.00 0.00 H new ATOM 72 N TYR A 5 31.919 21.954 -15.233 1.00 0.00 N ATOM 73 CA TYR A 5 32.788 20.901 -15.780 1.00 0.00 C ATOM 74 C TYR A 5 34.206 21.495 -15.942 1.00 0.00 C ATOM 75 O TYR A 5 34.509 22.094 -16.979 1.00 0.00 O ATOM 76 CB TYR A 5 32.042 20.277 -17.021 1.00 0.00 C ATOM 77 CG TYR A 5 32.329 20.739 -18.477 1.00 0.00 C ATOM 78 CD1 TYR A 5 32.029 22.032 -18.892 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.818 19.840 -19.421 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.226 22.413 -20.206 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.986 20.220 -20.739 1.00 0.00 C ATOM 82 CZ TYR A 5 32.694 21.507 -21.131 1.00 0.00 C ATOM 83 OH TYR A 5 32.892 21.891 -22.431 1.00 0.00 O ATOM 0 H TYR A 5 31.876 22.798 -15.805 1.00 0.00 H new ATOM 0 HA TYR A 5 32.968 20.036 -15.142 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.227 19.203 -16.991 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.975 20.422 -16.851 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.638 22.745 -18.181 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.069 18.834 -19.120 1.00 0.00 H new ATOM 0 HE1 TYR A 5 32.012 23.427 -20.509 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.347 19.505 -21.464 1.00 0.00 H new ATOM 0 HH TYR A 5 33.226 21.130 -22.950 1.00 0.00 H new ATOM 93 N THR A 6 35.032 21.334 -14.877 1.00 0.00 N ATOM 94 CA THR A 6 36.407 21.900 -14.781 1.00 0.00 C ATOM 95 C THR A 6 37.359 20.842 -15.406 1.00 0.00 C ATOM 96 O THR A 6 37.381 19.681 -14.982 1.00 0.00 O ATOM 97 CB THR A 6 36.824 22.194 -13.308 1.00 0.00 C ATOM 98 OG1 THR A 6 35.737 22.707 -12.544 1.00 0.00 O ATOM 99 CG2 THR A 6 38.008 23.151 -13.078 1.00 0.00 C ATOM 0 H THR A 6 34.761 20.802 -14.050 1.00 0.00 H new ATOM 0 HA THR A 6 36.454 22.855 -15.305 1.00 0.00 H new ATOM 0 HB THR A 6 37.150 21.205 -12.985 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.034 22.878 -11.626 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.184 23.261 -12.008 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.901 22.745 -13.553 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.778 24.125 -13.510 1.00 0.00 H new ATOM 107 N ILE A 7 38.151 21.319 -16.363 1.00 0.00 N ATOM 108 CA ILE A 7 38.981 20.485 -17.265 1.00 0.00 C ATOM 109 C ILE A 7 40.424 20.633 -16.660 1.00 0.00 C ATOM 110 O ILE A 7 40.957 21.735 -16.854 1.00 0.00 O ATOM 111 CB ILE A 7 38.857 20.777 -18.817 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.448 21.161 -19.380 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.499 19.639 -19.674 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.217 20.283 -19.141 1.00 0.00 C ATOM 0 H ILE A 7 38.244 22.318 -16.547 1.00 0.00 H new ATOM 0 HA ILE A 7 38.637 19.451 -17.282 1.00 0.00 H new ATOM 0 HB ILE A 7 39.426 21.701 -18.916 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.211 22.150 -18.988 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.557 21.264 -20.460 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.393 19.877 -20.732 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.557 19.549 -19.426 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.996 18.696 -19.462 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.348 20.736 -19.619 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.388 19.293 -19.564 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.036 20.193 -18.070 1.00 0.00 H new ATOM 140 N SER A 9 42.393 22.113 -14.264 1.00 0.00 N ATOM 141 CA SER A 9 42.094 23.190 -13.272 1.00 0.00 C ATOM 142 C SER A 9 41.177 24.333 -13.824 1.00 0.00 C ATOM 143 O SER A 9 40.818 25.228 -13.046 1.00 0.00 O ATOM 144 CB SER A 9 43.435 23.778 -12.784 1.00 0.00 C ATOM 145 OG SER A 9 44.208 22.783 -12.124 1.00 0.00 O ATOM 0 HA SER A 9 41.531 22.736 -12.457 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.993 24.177 -13.631 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.248 24.610 -12.105 1.00 0.00 H new ATOM 0 HG SER A 9 44.084 21.921 -12.573 1.00 0.00 H new ATOM 151 N TYR A 10 40.796 24.300 -15.125 1.00 0.00 N ATOM 152 CA TYR A 10 40.135 25.419 -15.833 1.00 0.00 C ATOM 153 C TYR A 10 38.602 25.202 -15.809 1.00 0.00 C ATOM 154 O TYR A 10 38.143 24.184 -16.339 1.00 0.00 O ATOM 155 CB TYR A 10 40.678 25.435 -17.299 1.00 0.00 C ATOM 156 CG TYR A 10 40.567 26.814 -17.976 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.388 27.206 -18.600 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.648 27.689 -17.954 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.290 28.449 -19.191 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.543 28.931 -18.549 1.00 0.00 C ATOM 161 CZ TYR A 10 40.368 29.310 -19.168 1.00 0.00 C ATOM 162 OH TYR A 10 40.269 30.546 -19.751 1.00 0.00 O ATOM 0 H TYR A 10 40.942 23.483 -15.718 1.00 0.00 H new ATOM 0 HA TYR A 10 40.347 26.375 -15.354 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.722 25.123 -17.295 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.129 24.703 -17.890 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.543 26.533 -18.622 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.569 27.397 -17.472 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.370 28.748 -19.671 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.384 29.609 -18.530 1.00 0.00 H new ATOM 0 HH TYR A 10 41.116 31.027 -19.645 1.00 0.00 H new ATOM 172 N THR A 11 37.818 26.134 -15.217 1.00 0.00 N ATOM 173 CA THR A 11 36.346 25.960 -15.020 1.00 0.00 C ATOM 174 C THR A 11 35.589 26.460 -16.291 1.00 0.00 C ATOM 175 O THR A 11 35.930 27.510 -16.849 1.00 0.00 O ATOM 176 CB THR A 11 35.881 26.669 -13.708 1.00 0.00 C ATOM 177 OG1 THR A 11 36.818 26.475 -12.651 1.00 0.00 O ATOM 178 CG2 THR A 11 34.521 26.228 -13.136 1.00 0.00 C ATOM 0 H THR A 11 38.176 27.021 -14.863 1.00 0.00 H new ATOM 0 HA THR A 11 36.106 24.904 -14.895 1.00 0.00 H new ATOM 0 HB THR A 11 35.796 27.707 -14.031 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.500 26.932 -11.844 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.309 26.791 -12.227 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.739 26.417 -13.871 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.552 25.163 -12.905 1.00 0.00 H new ATOM 186 N PHE A 12 34.539 25.705 -16.673 1.00 0.00 N ATOM 187 CA PHE A 12 33.595 26.082 -17.757 1.00 0.00 C ATOM 188 C PHE A 12 32.177 25.775 -17.204 1.00 0.00 C ATOM 189 O PHE A 12 31.941 24.690 -16.654 1.00 0.00 O ATOM 190 CB PHE A 12 33.820 25.241 -19.034 1.00 0.00 C ATOM 191 CG PHE A 12 35.174 25.315 -19.783 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.284 24.648 -19.271 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.266 25.890 -21.047 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.438 24.537 -20.015 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.425 25.766 -21.789 1.00 0.00 C ATOM 196 CZ PHE A 12 37.503 25.073 -21.278 1.00 0.00 C ATOM 0 H PHE A 12 34.317 24.810 -16.238 1.00 0.00 H new ATOM 0 HA PHE A 12 33.734 27.128 -18.030 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.654 24.197 -18.768 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.041 25.517 -19.745 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.240 24.214 -18.283 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.426 26.436 -21.450 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.296 24.026 -19.603 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.487 26.212 -22.771 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.398 24.952 -21.871 1.00 0.00 H new ATOM 206 N ARG A 13 31.246 26.721 -17.402 1.00 0.00 N ATOM 207 CA ARG A 13 29.907 26.699 -16.738 1.00 0.00 C ATOM 208 C ARG A 13 28.854 27.107 -17.800 1.00 0.00 C ATOM 209 O ARG A 13 28.988 28.179 -18.406 1.00 0.00 O ATOM 210 CB ARG A 13 29.812 27.646 -15.507 1.00 0.00 C ATOM 211 CG ARG A 13 30.824 27.425 -14.352 1.00 0.00 C ATOM 212 CD ARG A 13 30.580 28.307 -13.121 1.00 0.00 C ATOM 213 NE ARG A 13 31.605 28.028 -12.084 1.00 0.00 N ATOM 214 CZ ARG A 13 31.805 28.732 -10.940 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.110 29.808 -10.541 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.774 28.318 -10.145 1.00 0.00 N ATOM 0 H ARG A 13 31.385 27.521 -18.019 1.00 0.00 H new ATOM 0 HA ARG A 13 29.731 25.694 -16.355 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.925 28.670 -15.862 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.807 27.561 -15.094 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.787 26.379 -14.048 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.831 27.613 -14.726 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.615 29.359 -13.405 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.584 28.118 -12.720 1.00 0.00 H new ATOM 0 HE ARG A 13 32.219 27.230 -12.247 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.350 30.168 -11.119 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.341 30.266 -9.660 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.332 27.504 -10.402 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.965 28.812 -9.273 1.00 0.00 H new ATOM 230 N GLY A 14 27.820 26.259 -17.994 1.00 0.00 N ATOM 231 CA GLY A 14 26.740 26.499 -18.988 1.00 0.00 C ATOM 232 C GLY A 14 25.325 25.914 -18.623 1.00 0.00 C ATOM 233 O GLY A 14 25.190 25.545 -17.449 1.00 0.00 O ATOM 0 H GLY A 14 27.707 25.391 -17.470 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.640 27.575 -19.134 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.051 26.075 -19.943 1.00 0.00 H new ATOM 237 N PRO A 15 24.242 25.808 -19.491 1.00 0.00 N ATOM 238 CA PRO A 15 22.874 25.355 -19.052 1.00 0.00 C ATOM 239 C PRO A 15 22.423 23.909 -19.489 1.00 0.00 C ATOM 240 O PRO A 15 21.290 23.665 -19.926 1.00 0.00 O ATOM 241 CB PRO A 15 22.083 26.503 -19.703 1.00 0.00 C ATOM 242 CG PRO A 15 22.844 26.966 -20.961 1.00 0.00 C ATOM 243 CD PRO A 15 24.180 26.227 -20.920 1.00 0.00 C ATOM 0 HA PRO A 15 22.757 25.215 -17.977 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.080 26.170 -19.968 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.969 27.330 -19.002 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.289 26.725 -21.867 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.992 28.046 -20.956 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.199 25.374 -21.599 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.014 26.872 -21.195 1.00 0.00 H new ATOM 251 N GLY A 16 23.396 23.005 -19.353 1.00 0.00 N ATOM 252 CA GLY A 16 23.366 21.666 -19.964 1.00 0.00 C ATOM 253 C GLY A 16 23.988 20.565 -19.095 1.00 0.00 C ATOM 254 O GLY A 16 24.472 20.811 -17.983 1.00 0.00 O ATOM 0 H GLY A 16 24.240 23.181 -18.809 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.331 21.401 -20.181 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.893 21.702 -20.918 1.00 0.00 H new ATOM 258 N CYS A 17 23.952 19.326 -19.639 1.00 0.00 N ATOM 259 CA CYS A 17 24.699 18.154 -19.094 1.00 0.00 C ATOM 260 C CYS A 17 24.994 17.187 -20.310 1.00 0.00 C ATOM 261 O CYS A 17 24.239 16.213 -20.440 1.00 0.00 O ATOM 262 CB CYS A 17 24.076 17.517 -17.818 1.00 0.00 C ATOM 263 SG CYS A 17 24.856 15.966 -17.377 1.00 0.00 S ATOM 0 H CYS A 17 23.404 19.104 -20.470 1.00 0.00 H new ATOM 0 HA CYS A 17 25.654 18.469 -18.674 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.166 18.215 -16.986 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.011 17.351 -17.981 1.00 0.00 H new ATOM 268 N PRO A 18 26.057 17.356 -21.192 1.00 0.00 N ATOM 269 CA PRO A 18 26.463 16.321 -22.187 1.00 0.00 C ATOM 270 C PRO A 18 27.306 15.165 -21.546 1.00 0.00 C ATOM 271 O PRO A 18 27.813 15.327 -20.427 1.00 0.00 O ATOM 272 CB PRO A 18 27.207 17.185 -23.229 1.00 0.00 C ATOM 273 CG PRO A 18 27.844 18.357 -22.484 1.00 0.00 C ATOM 274 CD PRO A 18 26.910 18.574 -21.301 1.00 0.00 C ATOM 0 HA PRO A 18 25.642 15.755 -22.628 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.969 16.597 -23.741 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.516 17.545 -23.991 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.857 18.123 -22.158 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.909 19.245 -23.113 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.478 18.730 -20.384 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.297 19.462 -21.451 1.00 0.00 H new ATOM 282 N THR A 19 27.481 14.025 -22.267 1.00 0.00 N ATOM 283 CA THR A 19 28.343 12.885 -21.811 1.00 0.00 C ATOM 284 C THR A 19 29.866 13.255 -21.888 1.00 0.00 C ATOM 285 O THR A 19 30.299 13.894 -22.853 1.00 0.00 O ATOM 286 CB THR A 19 27.957 11.531 -22.474 1.00 0.00 C ATOM 287 OG1 THR A 19 28.612 10.506 -21.740 1.00 0.00 O ATOM 288 CG2 THR A 19 28.267 11.282 -23.963 1.00 0.00 C ATOM 0 H THR A 19 27.037 13.865 -23.171 1.00 0.00 H new ATOM 0 HA THR A 19 28.142 12.714 -20.753 1.00 0.00 H new ATOM 0 HB THR A 19 26.867 11.547 -22.446 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.391 9.634 -22.128 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.925 10.286 -24.244 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.753 12.027 -24.571 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.342 11.357 -24.128 1.00 0.00 H new ATOM 296 N LEU A 20 30.617 12.857 -20.843 1.00 0.00 N ATOM 297 CA LEU A 20 32.018 13.317 -20.587 1.00 0.00 C ATOM 298 C LEU A 20 32.824 12.168 -19.937 1.00 0.00 C ATOM 299 O LEU A 20 32.362 11.549 -18.971 1.00 0.00 O ATOM 300 CB LEU A 20 32.037 14.590 -19.657 1.00 0.00 C ATOM 301 CG LEU A 20 31.591 15.959 -20.315 1.00 0.00 C ATOM 302 CD1 LEU A 20 30.945 16.942 -19.315 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.725 16.681 -21.099 1.00 0.00 C ATOM 0 H LEU A 20 30.276 12.201 -20.140 1.00 0.00 H new ATOM 0 HA LEU A 20 32.475 13.592 -21.538 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.389 14.396 -18.802 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.048 14.713 -19.269 1.00 0.00 H new ATOM 0 HG LEU A 20 30.830 15.656 -21.034 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.664 17.858 -19.835 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.057 16.486 -18.879 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.658 17.177 -18.524 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.342 17.610 -21.520 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.551 16.902 -20.423 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.078 16.037 -21.904 1.00 0.00 H new ATOM 315 N LYS A 21 34.047 11.948 -20.466 1.00 0.00 N ATOM 316 CA LYS A 21 34.960 10.850 -20.077 1.00 0.00 C ATOM 317 C LYS A 21 35.571 10.952 -18.617 1.00 0.00 C ATOM 318 O LYS A 21 35.554 12.082 -18.112 1.00 0.00 O ATOM 319 CB LYS A 21 36.082 10.702 -21.168 1.00 0.00 C ATOM 320 CG LYS A 21 35.787 9.849 -22.438 1.00 0.00 C ATOM 321 CD LYS A 21 34.794 10.374 -23.511 1.00 0.00 C ATOM 322 CE LYS A 21 35.283 11.453 -24.506 1.00 0.00 C ATOM 323 NZ LYS A 21 36.148 10.920 -25.577 1.00 0.00 N ATOM 0 H LYS A 21 34.438 12.545 -21.195 1.00 0.00 H new ATOM 0 HA LYS A 21 34.349 9.948 -20.031 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.354 11.704 -21.500 1.00 0.00 H new ATOM 0 HB3 LYS A 21 36.961 10.278 -20.682 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.739 9.670 -22.937 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.417 8.881 -22.100 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.452 9.518 -24.093 1.00 0.00 H new ATOM 0 HD3 LYS A 21 33.924 10.774 -22.990 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.418 11.938 -24.957 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.829 12.221 -23.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.439 11.695 -26.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.991 10.481 -25.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.624 10.208 -26.124 1.00 0.00 H new ATOM 337 N PRO A 22 36.143 9.893 -17.912 1.00 0.00 N ATOM 338 CA PRO A 22 36.738 10.046 -16.552 1.00 0.00 C ATOM 339 C PRO A 22 38.049 10.892 -16.543 1.00 0.00 C ATOM 340 O PRO A 22 38.825 10.834 -17.504 1.00 0.00 O ATOM 341 CB PRO A 22 36.928 8.594 -16.081 1.00 0.00 C ATOM 342 CG PRO A 22 37.066 7.746 -17.345 1.00 0.00 C ATOM 343 CD PRO A 22 36.191 8.473 -18.360 1.00 0.00 C ATOM 0 HA PRO A 22 36.100 10.615 -15.876 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.814 8.502 -15.453 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.078 8.265 -15.483 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.102 7.688 -17.678 1.00 0.00 H new ATOM 0 HG3 PRO A 22 36.726 6.724 -17.181 1.00 0.00 H new ATOM 0 HD2 PRO A 22 36.608 8.394 -19.364 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.191 8.040 -18.395 1.00 0.00 H new ATOM 361 N ILE A 24 37.608 14.547 -15.748 1.00 0.00 N ATOM 362 CA ILE A 24 36.947 15.889 -15.618 1.00 0.00 C ATOM 363 C ILE A 24 36.023 15.767 -14.352 1.00 0.00 C ATOM 364 O ILE A 24 35.274 14.789 -14.214 1.00 0.00 O ATOM 365 CB ILE A 24 36.183 16.344 -16.929 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.076 16.397 -18.239 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.436 17.722 -16.757 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.338 16.284 -19.581 1.00 0.00 C ATOM 0 HA ILE A 24 37.680 16.685 -15.491 1.00 0.00 H new ATOM 0 HB ILE A 24 35.451 15.549 -17.071 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.632 17.334 -18.234 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.808 15.592 -18.184 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.931 17.981 -17.688 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.701 17.640 -15.956 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.159 18.499 -16.508 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.058 16.334 -20.398 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.805 15.334 -19.624 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.626 17.104 -19.675 1.00 0.00 H new ATOM 380 N THR A 25 36.031 16.827 -13.515 1.00 0.00 N ATOM 381 CA THR A 25 35.092 16.980 -12.373 1.00 0.00 C ATOM 382 C THR A 25 33.848 17.763 -12.920 1.00 0.00 C ATOM 383 O THR A 25 33.839 18.989 -13.077 1.00 0.00 O ATOM 384 CB THR A 25 35.795 17.656 -11.191 1.00 0.00 C ATOM 385 OG1 THR A 25 37.108 17.145 -10.971 1.00 0.00 O ATOM 386 CG2 THR A 25 35.088 17.672 -9.825 1.00 0.00 C ATOM 0 H THR A 25 36.687 17.603 -13.609 1.00 0.00 H new ATOM 0 HA THR A 25 34.752 16.023 -11.978 1.00 0.00 H new ATOM 0 HB THR A 25 35.792 18.687 -11.545 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.516 17.608 -10.209 1.00 0.00 H new ATOM 0 HG21 THR A 25 35.715 18.186 -9.097 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.135 18.193 -9.915 1.00 0.00 H new ATOM 0 HG23 THR A 25 34.912 16.648 -9.494 1.00 0.00 H new ATOM 394 N VAL A 26 32.856 16.939 -13.187 1.00 0.00 N ATOM 395 CA VAL A 26 31.604 17.286 -13.915 1.00 0.00 C ATOM 396 C VAL A 26 30.547 17.249 -12.764 1.00 0.00 C ATOM 397 O VAL A 26 30.342 16.191 -12.152 1.00 0.00 O ATOM 398 CB VAL A 26 31.292 16.280 -15.094 1.00 0.00 C ATOM 399 CG1 VAL A 26 29.998 16.639 -15.894 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.427 16.062 -16.137 1.00 0.00 C ATOM 0 H VAL A 26 32.879 15.961 -12.899 1.00 0.00 H new ATOM 0 HA VAL A 26 31.639 18.246 -14.430 1.00 0.00 H new ATOM 0 HB VAL A 26 31.166 15.352 -14.537 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.846 15.907 -16.687 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.140 16.629 -15.222 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.105 17.631 -16.332 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.094 15.352 -16.894 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.672 17.012 -16.612 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.311 15.669 -15.636 1.00 0.00 H new ATOM 410 N ARG A 27 29.871 18.391 -12.529 1.00 0.00 N ATOM 411 CA ARG A 27 28.727 18.488 -11.580 1.00 0.00 C ATOM 412 C ARG A 27 27.463 18.703 -12.474 1.00 0.00 C ATOM 413 O ARG A 27 27.054 19.839 -12.741 1.00 0.00 O ATOM 414 CB ARG A 27 29.055 19.597 -10.536 1.00 0.00 C ATOM 415 CG ARG A 27 28.089 19.690 -9.330 1.00 0.00 C ATOM 416 CD ARG A 27 28.444 20.797 -8.328 1.00 0.00 C ATOM 417 NE ARG A 27 27.463 20.811 -7.214 1.00 0.00 N ATOM 418 CZ ARG A 27 27.397 21.724 -6.211 1.00 0.00 C ATOM 419 NH1 ARG A 27 28.208 22.780 -6.047 1.00 0.00 N ATOM 420 NH2 ARG A 27 26.444 21.557 -5.312 1.00 0.00 N ATOM 0 H ARG A 27 30.096 19.274 -12.987 1.00 0.00 H new ATOM 0 HA ARG A 27 28.535 17.604 -10.972 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.063 19.428 -10.158 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.063 20.560 -11.047 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.078 19.860 -9.700 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.081 18.732 -8.810 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.448 20.635 -7.936 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.450 21.764 -8.830 1.00 0.00 H new ATOM 0 HE ARG A 27 26.771 20.062 -7.201 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.960 22.954 -6.714 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.073 23.409 -5.255 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.800 20.770 -5.391 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.352 22.215 -4.538 1.00 0.00 H new ATOM 434 N CYS A 28 26.876 17.567 -12.912 1.00 0.00 N ATOM 435 CA CYS A 28 25.786 17.502 -13.922 1.00 0.00 C ATOM 436 C CYS A 28 24.426 17.921 -13.322 1.00 0.00 C ATOM 437 O CYS A 28 24.039 17.430 -12.257 1.00 0.00 O ATOM 438 CB CYS A 28 25.743 16.037 -14.408 1.00 0.00 C ATOM 439 SG CYS A 28 24.367 15.599 -15.485 1.00 0.00 S ATOM 0 H CYS A 28 27.150 16.647 -12.568 1.00 0.00 H new ATOM 0 HA CYS A 28 25.978 18.193 -14.743 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.673 15.823 -14.935 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.715 15.386 -13.534 1.00 0.00 H new