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=-0.00586 (180deg=-0.00586) 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 33:sc= 0.0604 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= 0.00143 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 22.561 23.616 -14.774 1.00 0.00 N ATOM 15 CA LYS A 2 23.946 23.954 -15.206 1.00 0.00 C ATOM 16 C LYS A 2 24.936 22.846 -14.765 1.00 0.00 C ATOM 17 O LYS A 2 24.952 22.471 -13.589 1.00 0.00 O ATOM 18 CB LYS A 2 24.380 25.388 -14.767 1.00 0.00 C ATOM 19 CG LYS A 2 24.549 25.808 -13.275 1.00 0.00 C ATOM 20 CD LYS A 2 25.913 25.463 -12.626 1.00 0.00 C ATOM 21 CE LYS A 2 26.003 25.892 -11.151 1.00 0.00 C ATOM 22 NZ LYS A 2 27.319 25.550 -10.589 1.00 0.00 N ATOM 0 HA LYS A 2 23.963 23.984 -16.295 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.336 25.583 -15.253 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.655 26.076 -15.201 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.395 26.885 -13.201 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.760 25.332 -12.692 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.081 24.388 -12.697 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.710 25.948 -13.189 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.835 26.966 -11.069 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.218 25.401 -10.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.359 25.848 -9.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.466 24.522 -10.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.064 26.038 -11.127 1.00 0.00 H new ATOM 36 N TYR A 3 25.780 22.392 -15.715 1.00 0.00 N ATOM 37 CA TYR A 3 26.971 21.552 -15.474 1.00 0.00 C ATOM 38 C TYR A 3 28.132 22.537 -15.161 1.00 0.00 C ATOM 39 O TYR A 3 28.280 23.568 -15.834 1.00 0.00 O ATOM 40 CB TYR A 3 27.235 20.641 -16.711 1.00 0.00 C ATOM 41 CG TYR A 3 27.605 21.207 -18.125 1.00 0.00 C ATOM 42 CD1 TYR A 3 26.803 22.133 -18.793 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.705 20.692 -18.806 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.102 22.544 -20.076 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.975 21.074 -20.107 1.00 0.00 C ATOM 46 CZ TYR A 3 28.184 22.008 -20.737 1.00 0.00 C ATOM 47 OH TYR A 3 28.478 22.410 -22.013 1.00 0.00 O ATOM 0 H TYR A 3 25.646 22.607 -16.703 1.00 0.00 H new ATOM 0 HA TYR A 3 26.849 20.866 -14.636 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.040 19.962 -16.429 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.339 20.035 -16.845 1.00 0.00 H new ATOM 0 HD1 TYR A 3 25.932 22.535 -18.297 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.355 19.985 -18.312 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.487 23.287 -20.562 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.811 20.637 -20.632 1.00 0.00 H new ATOM 0 HH TYR A 3 29.273 21.934 -22.331 1.00 0.00 H new ATOM 57 N GLU A 4 28.840 22.270 -14.049 1.00 0.00 N ATOM 58 CA GLU A 4 30.035 23.047 -13.642 1.00 0.00 C ATOM 59 C GLU A 4 31.115 21.996 -13.935 1.00 0.00 C ATOM 60 O GLU A 4 31.292 21.037 -13.167 1.00 0.00 O ATOM 61 CB GLU A 4 29.971 23.554 -12.179 1.00 0.00 C ATOM 62 CG GLU A 4 31.291 24.173 -11.679 1.00 0.00 C ATOM 63 CD GLU A 4 31.175 24.789 -10.294 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.721 25.948 -10.187 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.538 24.117 -9.304 1.00 0.00 O ATOM 0 H GLU A 4 28.605 21.514 -13.406 1.00 0.00 H new ATOM 0 HA GLU A 4 30.190 23.995 -14.157 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.177 24.297 -12.096 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.700 22.723 -11.528 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.063 23.404 -11.664 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.616 24.938 -12.384 1.00 0.00 H new ATOM 72 N TYR A 5 31.783 22.226 -15.076 1.00 0.00 N ATOM 73 CA TYR A 5 32.615 21.199 -15.702 1.00 0.00 C ATOM 74 C TYR A 5 34.054 21.733 -15.821 1.00 0.00 C ATOM 75 O TYR A 5 34.379 22.419 -16.797 1.00 0.00 O ATOM 76 CB TYR A 5 31.844 20.722 -16.981 1.00 0.00 C ATOM 77 CG TYR A 5 32.035 21.452 -18.327 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.403 22.660 -18.586 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.798 20.870 -19.329 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.487 23.231 -19.842 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.937 21.477 -20.559 1.00 0.00 C ATOM 82 CZ TYR A 5 32.269 22.654 -20.821 1.00 0.00 C ATOM 83 OH TYR A 5 32.398 23.260 -22.043 1.00 0.00 O ATOM 0 H TYR A 5 31.760 23.113 -15.579 1.00 0.00 H new ATOM 0 HA TYR A 5 32.770 20.284 -15.131 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.104 19.676 -17.142 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.780 20.753 -16.746 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.845 23.155 -17.805 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.291 19.927 -19.143 1.00 0.00 H new ATOM 0 HE1 TYR A 5 30.937 24.135 -20.058 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.567 21.032 -21.315 1.00 0.00 H new ATOM 0 HH TYR A 5 32.985 22.722 -22.615 1.00 0.00 H new ATOM 93 N THR A 6 34.884 21.418 -14.796 1.00 0.00 N ATOM 94 CA THR A 6 36.306 21.840 -14.721 1.00 0.00 C ATOM 95 C THR A 6 37.125 20.714 -15.407 1.00 0.00 C ATOM 96 O THR A 6 37.064 19.549 -14.997 1.00 0.00 O ATOM 97 CB THR A 6 36.804 22.065 -13.262 1.00 0.00 C ATOM 98 OG1 THR A 6 35.782 22.605 -12.428 1.00 0.00 O ATOM 99 CG2 THR A 6 38.043 22.956 -13.068 1.00 0.00 C ATOM 0 H THR A 6 34.585 20.862 -13.995 1.00 0.00 H new ATOM 0 HA THR A 6 36.429 22.804 -15.216 1.00 0.00 H new ATOM 0 HB THR A 6 37.092 21.052 -12.982 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.132 22.730 -11.521 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.278 23.026 -12.006 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.890 22.522 -13.599 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.840 23.952 -13.461 1.00 0.00 H new ATOM 107 N ILE A 7 37.894 21.133 -16.412 1.00 0.00 N ATOM 108 CA ILE A 7 38.688 20.252 -17.300 1.00 0.00 C ATOM 109 C ILE A 7 40.142 20.344 -16.682 1.00 0.00 C ATOM 110 O ILE A 7 40.702 21.438 -16.842 1.00 0.00 O ATOM 111 CB ILE A 7 38.594 20.556 -18.851 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.184 20.852 -19.471 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.343 19.469 -19.694 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.058 19.814 -19.437 1.00 0.00 C ATOM 0 H ILE A 7 37.992 22.121 -16.646 1.00 0.00 H new ATOM 0 HA ILE A 7 38.298 19.234 -17.312 1.00 0.00 H new ATOM 0 HB ILE A 7 39.095 21.522 -18.915 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.804 21.747 -18.979 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.346 21.108 -20.518 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.258 19.709 -20.754 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.395 19.449 -19.409 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.898 18.492 -19.506 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.171 20.224 -19.920 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.376 18.915 -19.965 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.825 19.564 -18.402 1.00 0.00 H new ATOM 140 N SER A 9 42.292 21.714 -14.386 1.00 0.00 N ATOM 141 CA SER A 9 42.084 22.818 -13.400 1.00 0.00 C ATOM 142 C SER A 9 41.222 24.010 -13.944 1.00 0.00 C ATOM 143 O SER A 9 40.959 24.948 -13.180 1.00 0.00 O ATOM 144 CB SER A 9 43.471 23.325 -12.951 1.00 0.00 C ATOM 145 OG SER A 9 44.194 22.291 -12.296 1.00 0.00 O ATOM 0 HA SER A 9 41.514 22.410 -12.565 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.033 23.677 -13.816 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.353 24.175 -12.279 1.00 0.00 H new ATOM 0 HG SER A 9 43.957 21.426 -12.690 1.00 0.00 H new ATOM 151 N TYR A 10 40.780 23.966 -15.225 1.00 0.00 N ATOM 152 CA TYR A 10 40.160 25.105 -15.941 1.00 0.00 C ATOM 153 C TYR A 10 38.623 24.986 -15.815 1.00 0.00 C ATOM 154 O TYR A 10 38.075 24.010 -16.340 1.00 0.00 O ATOM 155 CB TYR A 10 40.610 25.026 -17.440 1.00 0.00 C ATOM 156 CG TYR A 10 40.636 26.395 -18.143 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.484 26.930 -18.707 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.823 27.117 -18.211 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.517 28.162 -19.329 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.850 28.348 -18.837 1.00 0.00 C ATOM 161 CZ TYR A 10 40.700 28.869 -19.396 1.00 0.00 C ATOM 162 OH TYR A 10 40.732 30.093 -20.011 1.00 0.00 O ATOM 0 H TYR A 10 40.846 23.124 -15.797 1.00 0.00 H new ATOM 0 HA TYR A 10 40.468 26.063 -15.522 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.604 24.581 -17.490 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.935 24.361 -17.980 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.557 26.378 -18.658 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.725 26.715 -17.774 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.617 28.572 -19.763 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.774 28.905 -18.889 1.00 0.00 H new ATOM 0 HH TYR A 10 41.641 30.456 -19.969 1.00 0.00 H new ATOM 172 N THR A 11 37.921 25.946 -15.157 1.00 0.00 N ATOM 173 CA THR A 11 36.445 25.861 -14.929 1.00 0.00 C ATOM 174 C THR A 11 35.717 26.417 -16.189 1.00 0.00 C ATOM 175 O THR A 11 36.030 27.522 -16.649 1.00 0.00 O ATOM 176 CB THR A 11 35.995 26.580 -13.616 1.00 0.00 C ATOM 177 OG1 THR A 11 36.951 26.394 -12.576 1.00 0.00 O ATOM 178 CG2 THR A 11 34.644 26.126 -13.027 1.00 0.00 C ATOM 0 H THR A 11 38.349 26.789 -14.774 1.00 0.00 H new ATOM 0 HA THR A 11 36.168 24.817 -14.784 1.00 0.00 H new ATOM 0 HB THR A 11 35.898 27.618 -13.935 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.647 26.855 -11.766 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.434 26.692 -12.119 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.852 26.302 -13.755 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.689 25.063 -12.790 1.00 0.00 H new ATOM 186 N PHE A 12 34.742 25.633 -16.680 1.00 0.00 N ATOM 187 CA PHE A 12 33.838 26.027 -17.789 1.00 0.00 C ATOM 188 C PHE A 12 32.398 25.753 -17.262 1.00 0.00 C ATOM 189 O PHE A 12 32.161 24.731 -16.600 1.00 0.00 O ATOM 190 CB PHE A 12 34.099 25.181 -19.057 1.00 0.00 C ATOM 191 CG PHE A 12 35.476 25.178 -19.763 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.527 24.451 -19.212 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.619 25.693 -21.048 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.667 24.208 -19.948 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.764 25.440 -21.779 1.00 0.00 C ATOM 196 CZ PHE A 12 37.775 24.677 -21.236 1.00 0.00 C ATOM 0 H PHE A 12 34.553 24.698 -16.319 1.00 0.00 H new ATOM 0 HA PHE A 12 33.992 27.069 -18.069 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.875 24.146 -18.798 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.364 25.490 -19.800 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.449 24.075 -18.202 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.830 26.294 -21.476 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.479 23.646 -19.511 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.867 25.841 -22.777 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.652 24.447 -21.822 1.00 0.00 H new ATOM 206 N ARG A 13 31.445 26.650 -17.579 1.00 0.00 N ATOM 207 CA ARG A 13 30.087 26.643 -16.955 1.00 0.00 C ATOM 208 C ARG A 13 29.059 26.882 -18.091 1.00 0.00 C ATOM 209 O ARG A 13 29.148 27.904 -18.783 1.00 0.00 O ATOM 210 CB ARG A 13 29.918 27.710 -15.836 1.00 0.00 C ATOM 211 CG ARG A 13 30.896 27.648 -14.631 1.00 0.00 C ATOM 212 CD ARG A 13 30.581 28.647 -13.510 1.00 0.00 C ATOM 213 NE ARG A 13 31.572 28.508 -12.408 1.00 0.00 N ATOM 214 CZ ARG A 13 32.626 29.328 -12.152 1.00 0.00 C ATOM 215 NH1 ARG A 13 32.965 30.419 -12.852 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.386 29.020 -11.117 1.00 0.00 N ATOM 0 H ARG A 13 31.581 27.394 -18.263 1.00 0.00 H new ATOM 0 HA ARG A 13 29.931 25.682 -16.465 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.011 28.695 -16.294 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.902 27.633 -15.449 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.881 26.640 -14.218 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.909 27.830 -14.990 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.602 29.664 -13.902 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.575 28.473 -13.129 1.00 0.00 H new ATOM 0 HE ARG A 13 31.447 27.715 -11.779 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.410 30.699 -13.660 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.778 30.969 -12.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.170 28.199 -10.552 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.189 29.603 -10.883 1.00 0.00 H new ATOM 230 N GLY A 14 28.107 25.939 -18.264 1.00 0.00 N ATOM 231 CA GLY A 14 27.087 25.983 -19.348 1.00 0.00 C ATOM 232 C GLY A 14 25.629 25.542 -18.946 1.00 0.00 C ATOM 233 O GLY A 14 25.465 25.278 -17.747 1.00 0.00 O ATOM 0 H GLY A 14 28.020 25.123 -17.658 1.00 0.00 H new ATOM 0 HA2 GLY A 14 27.043 27.000 -19.736 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.426 25.345 -20.164 1.00 0.00 H new ATOM 237 N PRO A 15 24.542 25.442 -19.811 1.00 0.00 N ATOM 238 CA PRO A 15 23.142 25.130 -19.348 1.00 0.00 C ATOM 239 C PRO A 15 22.582 23.693 -19.678 1.00 0.00 C ATOM 240 O PRO A 15 21.441 23.506 -20.125 1.00 0.00 O ATOM 241 CB PRO A 15 22.444 26.281 -20.092 1.00 0.00 C ATOM 242 CG PRO A 15 23.241 26.586 -21.376 1.00 0.00 C ATOM 243 CD PRO A 15 24.514 25.747 -21.269 1.00 0.00 C ATOM 0 HA PRO A 15 23.012 25.082 -18.267 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.418 26.006 -20.339 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.393 27.166 -19.458 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.669 26.322 -22.266 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.475 27.648 -21.451 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.463 24.844 -21.877 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.398 26.298 -21.591 1.00 0.00 H new ATOM 251 N GLY A 16 23.473 22.728 -19.448 1.00 0.00 N ATOM 252 CA GLY A 16 23.344 21.348 -19.947 1.00 0.00 C ATOM 253 C GLY A 16 23.854 20.280 -18.969 1.00 0.00 C ATOM 254 O GLY A 16 24.255 20.584 -17.839 1.00 0.00 O ATOM 0 H GLY A 16 24.321 22.880 -18.901 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.296 21.150 -20.171 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.893 21.259 -20.885 1.00 0.00 H new ATOM 258 N CYS A 17 23.827 19.015 -19.448 1.00 0.00 N ATOM 259 CA CYS A 17 24.485 17.858 -18.775 1.00 0.00 C ATOM 260 C CYS A 17 24.990 16.879 -19.914 1.00 0.00 C ATOM 261 O CYS A 17 24.306 15.869 -20.141 1.00 0.00 O ATOM 262 CB CYS A 17 23.625 17.189 -17.675 1.00 0.00 C ATOM 263 SG CYS A 17 23.366 18.331 -16.312 1.00 0.00 S ATOM 0 H CYS A 17 23.349 18.762 -20.313 1.00 0.00 H new ATOM 0 HA CYS A 17 25.341 18.204 -18.195 1.00 0.00 H new ATOM 0 HB2 CYS A 17 22.665 16.882 -18.090 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.119 16.287 -17.315 1.00 0.00 H new ATOM 268 N PRO A 18 26.146 17.091 -20.648 1.00 0.00 N ATOM 269 CA PRO A 18 26.686 16.102 -21.623 1.00 0.00 C ATOM 270 C PRO A 18 27.558 14.990 -20.947 1.00 0.00 C ATOM 271 O PRO A 18 28.080 15.201 -19.844 1.00 0.00 O ATOM 272 CB PRO A 18 27.447 17.029 -22.593 1.00 0.00 C ATOM 273 CG PRO A 18 27.954 18.225 -21.787 1.00 0.00 C ATOM 274 CD PRO A 18 26.948 18.343 -20.648 1.00 0.00 C ATOM 0 HA PRO A 18 25.933 15.494 -22.124 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.279 16.499 -23.056 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.792 17.360 -23.399 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.964 18.057 -21.414 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.984 19.132 -22.391 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.459 18.474 -19.694 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.306 19.213 -20.788 1.00 0.00 H new ATOM 282 N THR A 19 27.754 13.848 -21.650 1.00 0.00 N ATOM 283 CA THR A 19 28.719 12.781 -21.261 1.00 0.00 C ATOM 284 C THR A 19 30.138 13.175 -21.770 1.00 0.00 C ATOM 285 O THR A 19 30.291 13.601 -22.922 1.00 0.00 O ATOM 286 CB THR A 19 28.316 11.397 -21.847 1.00 0.00 C ATOM 287 OG1 THR A 19 28.024 11.499 -23.236 1.00 0.00 O ATOM 288 CG2 THR A 19 27.163 10.662 -21.142 1.00 0.00 C ATOM 0 H THR A 19 27.246 13.636 -22.509 1.00 0.00 H new ATOM 0 HA THR A 19 28.714 12.692 -20.175 1.00 0.00 H new ATOM 0 HB THR A 19 29.199 10.784 -21.668 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.775 10.617 -23.584 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.977 9.712 -21.643 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.431 10.478 -20.102 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.263 11.275 -21.181 1.00 0.00 H new ATOM 296 N LEU A 20 31.139 13.021 -20.881 1.00 0.00 N ATOM 297 CA LEU A 20 32.529 13.516 -21.103 1.00 0.00 C ATOM 298 C LEU A 20 33.570 12.447 -20.642 1.00 0.00 C ATOM 299 O LEU A 20 33.353 11.751 -19.643 1.00 0.00 O ATOM 300 CB LEU A 20 32.788 14.856 -20.321 1.00 0.00 C ATOM 301 CG LEU A 20 32.059 16.215 -20.629 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.428 17.290 -19.566 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.323 16.803 -22.043 1.00 0.00 C ATOM 0 H LEU A 20 31.015 12.550 -19.985 1.00 0.00 H new ATOM 0 HA LEU A 20 32.643 13.702 -22.171 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.591 14.637 -19.271 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.856 15.058 -20.410 1.00 0.00 H new ATOM 0 HG LEU A 20 30.999 15.965 -20.591 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.913 18.222 -19.798 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.125 16.944 -18.578 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.505 17.458 -19.577 1.00 0.00 H new ATOM 0 HD21 LEU A 20 31.776 17.739 -22.156 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.390 16.989 -22.166 1.00 0.00 H new ATOM 0 HD23 LEU A 20 31.989 16.094 -22.800 1.00 0.00 H new ATOM 315 N LYS A 21 34.745 12.421 -21.323 1.00 0.00 N ATOM 316 CA LYS A 21 35.990 11.677 -20.958 1.00 0.00 C ATOM 317 C LYS A 21 36.275 11.411 -19.418 1.00 0.00 C ATOM 318 O LYS A 21 35.853 12.310 -18.679 1.00 0.00 O ATOM 319 CB LYS A 21 37.248 12.429 -21.520 1.00 0.00 C ATOM 320 CG LYS A 21 37.404 12.757 -23.042 1.00 0.00 C ATOM 321 CD LYS A 21 37.621 11.599 -24.047 1.00 0.00 C ATOM 322 CE LYS A 21 39.066 11.085 -24.178 1.00 0.00 C ATOM 323 NZ LYS A 21 39.142 10.002 -25.170 1.00 0.00 N ATOM 0 H LYS A 21 34.861 12.946 -22.190 1.00 0.00 H new ATOM 0 HA LYS A 21 35.810 10.698 -21.402 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.313 13.377 -20.986 1.00 0.00 H new ATOM 0 HB3 LYS A 21 38.120 11.841 -21.234 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.511 13.299 -23.354 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.245 13.443 -23.145 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.984 10.765 -23.753 1.00 0.00 H new ATOM 0 HD3 LYS A 21 37.282 11.928 -25.029 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.723 11.903 -24.473 1.00 0.00 H new ATOM 0 HE3 LYS A 21 39.419 10.726 -23.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 40.124 9.668 -25.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.530 9.215 -24.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.825 10.356 -26.095 1.00 0.00 H new ATOM 337 N PRO A 22 36.959 10.331 -18.870 1.00 0.00 N ATOM 338 CA PRO A 22 37.173 10.174 -17.402 1.00 0.00 C ATOM 339 C PRO A 22 38.225 11.166 -16.809 1.00 0.00 C ATOM 340 O PRO A 22 39.178 11.541 -17.501 1.00 0.00 O ATOM 341 CB PRO A 22 37.561 8.689 -17.262 1.00 0.00 C ATOM 342 CG PRO A 22 38.187 8.284 -18.595 1.00 0.00 C ATOM 343 CD PRO A 22 37.427 9.126 -19.611 1.00 0.00 C ATOM 0 HA PRO A 22 36.287 10.427 -16.820 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.265 8.546 -16.442 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.686 8.077 -17.041 1.00 0.00 H new ATOM 0 HG2 PRO A 22 39.256 8.495 -18.618 1.00 0.00 H new ATOM 0 HG3 PRO A 22 38.068 7.218 -18.787 1.00 0.00 H new ATOM 0 HD2 PRO A 22 38.069 9.405 -20.446 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.586 8.572 -20.027 1.00 0.00 H new ATOM 361 N ILE A 24 37.154 14.412 -15.369 1.00 0.00 N ATOM 362 CA ILE A 24 36.616 15.810 -15.400 1.00 0.00 C ATOM 363 C ILE A 24 35.627 15.815 -14.189 1.00 0.00 C ATOM 364 O ILE A 24 34.735 14.957 -14.108 1.00 0.00 O ATOM 365 CB ILE A 24 35.956 16.197 -16.784 1.00 0.00 C ATOM 366 CG1 ILE A 24 36.960 16.160 -18.013 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.214 17.588 -16.761 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.334 15.960 -19.396 1.00 0.00 C ATOM 0 HA ILE A 24 37.387 16.575 -15.311 1.00 0.00 H new ATOM 0 HB ILE A 24 35.215 15.411 -16.932 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.522 17.094 -18.024 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.678 15.358 -17.844 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.786 17.788 -17.743 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.418 17.564 -16.016 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.924 18.375 -16.508 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.118 15.952 -20.153 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.798 15.011 -19.419 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.639 16.774 -19.602 1.00 0.00 H new ATOM 380 N THR A 25 35.712 16.872 -13.358 1.00 0.00 N ATOM 381 CA THR A 25 34.698 17.155 -12.272 1.00 0.00 C ATOM 382 C THR A 25 33.435 17.962 -12.732 1.00 0.00 C ATOM 383 O THR A 25 33.064 19.047 -12.270 1.00 0.00 O ATOM 384 CB THR A 25 35.397 17.673 -11.013 1.00 0.00 C ATOM 385 OG1 THR A 25 34.487 17.595 -9.926 1.00 0.00 O ATOM 386 CG2 THR A 25 36.003 19.086 -11.030 1.00 0.00 C ATOM 0 H THR A 25 36.467 17.557 -13.402 1.00 0.00 H new ATOM 0 HA THR A 25 34.239 16.204 -12.003 1.00 0.00 H new ATOM 0 HB THR A 25 36.268 17.023 -10.929 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.922 17.923 -9.111 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.459 19.298 -10.063 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.762 19.147 -11.810 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.218 19.816 -11.229 1.00 0.00 H new ATOM 394 N VAL A 26 32.781 17.229 -13.611 1.00 0.00 N ATOM 395 CA VAL A 26 31.494 17.538 -14.292 1.00 0.00 C ATOM 396 C VAL A 26 30.373 17.091 -13.304 1.00 0.00 C ATOM 397 O VAL A 26 30.265 15.904 -12.979 1.00 0.00 O ATOM 398 CB VAL A 26 31.468 16.966 -15.765 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.657 15.443 -16.007 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.262 17.478 -16.609 1.00 0.00 C ATOM 0 H VAL A 26 33.148 16.324 -13.906 1.00 0.00 H new ATOM 0 HA VAL A 26 31.334 18.598 -14.489 1.00 0.00 H new ATOM 0 HB VAL A 26 32.408 17.395 -16.112 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.610 15.236 -17.076 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.627 15.131 -15.619 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.867 14.893 -15.496 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.308 17.045 -17.608 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.330 17.183 -16.128 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.304 18.565 -16.682 1.00 0.00 H new ATOM 410 N ARG A 27 29.641 18.103 -12.802 1.00 0.00 N ATOM 411 CA ARG A 27 28.690 17.974 -11.675 1.00 0.00 C ATOM 412 C ARG A 27 27.399 18.650 -12.210 1.00 0.00 C ATOM 413 O ARG A 27 27.272 19.881 -12.208 1.00 0.00 O ATOM 414 CB ARG A 27 29.338 18.635 -10.420 1.00 0.00 C ATOM 415 CG ARG A 27 28.602 18.421 -9.075 1.00 0.00 C ATOM 416 CD ARG A 27 29.298 19.084 -7.876 1.00 0.00 C ATOM 417 NE ARG A 27 28.523 18.836 -6.634 1.00 0.00 N ATOM 418 CZ ARG A 27 28.976 18.974 -5.361 1.00 0.00 C ATOM 419 NH1 ARG A 27 30.208 19.361 -4.997 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.124 18.702 -4.391 1.00 0.00 N ATOM 0 H ARG A 27 29.693 19.052 -13.173 1.00 0.00 H new ATOM 0 HA ARG A 27 28.448 16.961 -11.353 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.354 18.253 -10.319 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.417 19.707 -10.600 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.589 18.815 -9.159 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.513 17.351 -8.886 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.308 18.689 -7.768 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.391 20.156 -8.047 1.00 0.00 H new ATOM 0 HE ARG A 27 27.556 18.532 -6.748 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.904 19.583 -5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.449 19.433 -4.008 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.175 18.404 -4.615 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.415 18.790 -3.417 1.00 0.00 H new ATOM 434 N CYS A 28 26.458 17.792 -12.651 1.00 0.00 N ATOM 435 CA CYS A 28 25.168 18.190 -13.276 1.00 0.00 C ATOM 436 C CYS A 28 24.224 18.936 -12.295 1.00 0.00 C ATOM 437 O CYS A 28 24.094 18.538 -11.134 1.00 0.00 O ATOM 438 CB CYS A 28 24.481 16.909 -13.781 1.00 0.00 C ATOM 439 SG CYS A 28 22.949 17.280 -14.666 1.00 0.00 S ATOM 0 H CYS A 28 26.570 16.780 -12.584 1.00 0.00 H new ATOM 0 HA CYS A 28 25.378 18.885 -14.089 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.160 16.367 -14.439 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.265 16.254 -12.937 1.00 0.00 H new