USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 11 SER OG : rot -170:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0011 USER MOD Single : A 20 LYS NZ :NH3+ 177:sc=-0.00521 (180deg=-0.018) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 22.393 26.018 26.946 1.00 0.00 N ATOM 58 CA LEU A 5 23.825 25.995 27.251 1.00 0.00 C ATOM 59 C LEU A 5 24.168 25.087 28.447 1.00 0.00 C ATOM 60 O LEU A 5 25.116 24.298 28.379 1.00 0.00 O ATOM 61 CB LEU A 5 24.259 27.453 27.512 1.00 0.00 C ATOM 62 CG LEU A 5 25.776 27.687 27.404 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.188 27.884 25.944 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.196 28.930 28.186 1.00 0.00 C ATOM 0 HA LEU A 5 24.368 25.570 26.407 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.750 28.105 26.801 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.927 27.747 28.508 1.00 0.00 H new ATOM 0 HG LEU A 5 26.268 26.807 27.818 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.264 28.048 25.889 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.926 26.996 25.369 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.668 28.749 25.533 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.273 29.072 28.093 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.679 29.803 27.787 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.936 28.804 29.237 1.00 0.00 H new ATOM 76 N ARG A 6 23.370 25.156 29.522 1.00 0.00 N ATOM 77 CA ARG A 6 23.552 24.395 30.772 1.00 0.00 C ATOM 78 C ARG A 6 23.310 22.900 30.550 1.00 0.00 C ATOM 79 O ARG A 6 24.096 22.076 31.023 1.00 0.00 O ATOM 80 CB ARG A 6 22.610 24.991 31.834 1.00 0.00 C ATOM 81 CG ARG A 6 22.842 24.451 33.252 1.00 0.00 C ATOM 82 CD ARG A 6 21.827 24.975 34.273 1.00 0.00 C ATOM 83 NE ARG A 6 21.684 26.441 34.258 1.00 0.00 N ATOM 84 CZ ARG A 6 22.475 27.341 34.812 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.571 27.048 35.441 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.147 28.596 34.736 1.00 0.00 N ATOM 0 H ARG A 6 22.551 25.763 29.549 1.00 0.00 H new ATOM 0 HA ARG A 6 24.581 24.480 31.121 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.731 26.074 31.845 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.579 24.789 31.544 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.797 23.362 33.231 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.847 24.722 33.577 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.856 24.521 34.075 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.130 24.657 35.271 1.00 0.00 H new ATOM 0 HE ARG A 6 20.873 26.806 33.758 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.864 26.075 35.529 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.140 27.791 35.848 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.291 28.871 34.254 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.746 29.306 35.158 1.00 0.00 H new ATOM 100 N ARG A 7 22.281 22.576 29.752 1.00 0.00 N ATOM 101 CA ARG A 7 21.981 21.228 29.222 1.00 0.00 C ATOM 102 C ARG A 7 23.163 20.668 28.421 1.00 0.00 C ATOM 103 O ARG A 7 23.627 19.563 28.692 1.00 0.00 O ATOM 104 CB ARG A 7 20.695 21.296 28.371 1.00 0.00 C ATOM 105 CG ARG A 7 19.941 19.964 28.190 1.00 0.00 C ATOM 106 CD ARG A 7 20.718 18.784 27.582 1.00 0.00 C ATOM 107 NE ARG A 7 21.299 19.083 26.257 1.00 0.00 N ATOM 108 CZ ARG A 7 21.826 18.216 25.412 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.868 16.939 25.645 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.347 18.645 24.301 1.00 0.00 N ATOM 0 H ARG A 7 21.604 23.273 29.443 1.00 0.00 H new ATOM 0 HA ARG A 7 21.818 20.542 30.053 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.017 22.017 28.828 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.954 21.682 27.385 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.568 19.654 29.166 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.071 20.153 27.561 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.518 18.495 28.264 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.051 17.927 27.493 1.00 0.00 H new ATOM 0 HE ARG A 7 21.292 20.060 25.965 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.483 16.566 26.513 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.286 16.309 24.960 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.346 19.643 24.089 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.757 17.984 23.641 1.00 0.00 H new ATOM 124 N CYS A 8 23.698 21.443 27.475 1.00 0.00 N ATOM 125 CA CYS A 8 24.842 21.015 26.667 1.00 0.00 C ATOM 126 C CYS A 8 26.095 20.739 27.525 1.00 0.00 C ATOM 127 O CYS A 8 26.759 19.722 27.331 1.00 0.00 O ATOM 128 CB CYS A 8 25.082 22.057 25.568 1.00 0.00 C ATOM 129 SG CYS A 8 26.522 21.766 24.511 1.00 0.00 S ATOM 0 H CYS A 8 23.354 22.376 27.249 1.00 0.00 H new ATOM 0 HA CYS A 8 24.616 20.059 26.196 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.195 22.103 24.937 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.191 23.035 26.037 1.00 0.00 H new ATOM 134 N GLU A 9 26.374 21.560 28.546 1.00 0.00 N ATOM 135 CA GLU A 9 27.485 21.305 29.473 1.00 0.00 C ATOM 136 C GLU A 9 27.306 19.992 30.253 1.00 0.00 C ATOM 137 O GLU A 9 28.233 19.183 30.279 1.00 0.00 O ATOM 138 CB GLU A 9 27.685 22.486 30.440 1.00 0.00 C ATOM 139 CG GLU A 9 28.336 23.706 29.768 1.00 0.00 C ATOM 140 CD GLU A 9 28.690 24.828 30.760 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.502 24.672 31.992 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.201 25.885 30.327 1.00 0.00 O1- ATOM 0 H GLU A 9 25.845 22.408 28.751 1.00 0.00 H new ATOM 0 HA GLU A 9 28.382 21.200 28.863 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.720 22.778 30.854 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.306 22.164 31.276 1.00 0.00 H new ATOM 0 HG2 GLU A 9 29.241 23.388 29.251 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.658 24.100 29.011 1.00 0.00 H new ATOM 149 N LEU A 10 26.127 19.717 30.831 1.00 0.00 N ATOM 150 CA LEU A 10 25.892 18.465 31.570 1.00 0.00 C ATOM 151 C LEU A 10 25.818 17.213 30.676 1.00 0.00 C ATOM 152 O LEU A 10 26.029 16.098 31.158 1.00 0.00 O ATOM 153 CB LEU A 10 24.702 18.617 32.533 1.00 0.00 C ATOM 154 CG LEU A 10 23.285 18.808 31.961 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.641 17.525 31.423 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.363 19.348 33.055 1.00 0.00 C ATOM 0 H LEU A 10 25.322 20.343 30.802 1.00 0.00 H new ATOM 0 HA LEU A 10 26.777 18.283 32.180 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.681 17.732 33.169 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.911 19.469 33.179 1.00 0.00 H new ATOM 0 HG LEU A 10 23.402 19.498 31.125 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.646 17.750 31.040 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.256 17.119 30.620 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.563 16.792 32.226 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.360 19.484 32.651 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.328 18.640 33.883 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.743 20.305 33.411 1.00 0.00 H new ATOM 168 N SER A 11 25.569 17.386 29.377 1.00 0.00 N ATOM 169 CA SER A 11 25.667 16.321 28.370 1.00 0.00 C ATOM 170 C SER A 11 27.119 16.034 27.946 1.00 0.00 C ATOM 171 O SER A 11 27.474 14.876 27.715 1.00 0.00 O ATOM 172 CB SER A 11 24.785 16.676 27.173 1.00 0.00 C ATOM 173 OG SER A 11 24.723 15.598 26.257 1.00 0.00 O ATOM 0 H SER A 11 25.288 18.285 28.985 1.00 0.00 H new ATOM 0 HA SER A 11 25.307 15.395 28.818 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.781 16.925 27.517 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.180 17.561 26.674 1.00 0.00 H new ATOM 0 HG SER A 11 24.289 15.896 25.430 1.00 0.00 H new ATOM 179 N CYS A 12 27.997 17.044 27.912 1.00 0.00 N ATOM 180 CA CYS A 12 29.444 16.830 27.747 1.00 0.00 C ATOM 181 C CYS A 12 30.117 16.339 29.046 1.00 0.00 C ATOM 182 O CYS A 12 31.086 15.580 28.978 1.00 0.00 O ATOM 183 CB CYS A 12 30.106 18.103 27.215 1.00 0.00 C ATOM 184 SG CYS A 12 29.550 18.582 25.562 1.00 0.00 S ATOM 0 H CYS A 12 27.730 18.025 27.997 1.00 0.00 H new ATOM 0 HA CYS A 12 29.582 16.034 27.015 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.905 18.921 27.906 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.186 17.959 27.197 1.00 0.00 H new ATOM 189 N ARG A 13 29.564 16.663 30.228 1.00 0.00 N ATOM 190 CA ARG A 13 30.002 16.136 31.538 1.00 0.00 C ATOM 191 C ARG A 13 29.949 14.607 31.610 1.00 0.00 C ATOM 192 O ARG A 13 30.773 14.009 32.300 1.00 0.00 O ATOM 193 CB ARG A 13 29.153 16.770 32.651 1.00 0.00 C ATOM 194 CG ARG A 13 29.644 16.437 34.073 1.00 0.00 C ATOM 195 CD ARG A 13 28.724 17.053 35.130 1.00 0.00 C ATOM 196 NE ARG A 13 27.417 16.374 35.157 1.00 0.00 N ATOM 197 CZ ARG A 13 26.283 16.834 35.641 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.154 17.997 36.211 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.225 16.093 35.541 1.00 0.00 N ATOM 0 H ARG A 13 28.782 17.313 30.304 1.00 0.00 H new ATOM 0 HA ARG A 13 31.049 16.408 31.674 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.151 17.852 32.522 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.122 16.434 32.545 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.682 15.356 34.204 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.659 16.810 34.208 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.194 16.983 36.111 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.582 18.113 34.920 1.00 0.00 H new ATOM 0 HE ARG A 13 27.388 15.438 34.753 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.962 18.612 36.303 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.245 18.293 36.565 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.284 15.177 35.096 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.333 16.425 35.908 1.00 0.00 H new ATOM 213 N SER A 14 29.083 13.960 30.828 1.00 0.00 N ATOM 214 CA SER A 14 29.067 12.500 30.631 1.00 0.00 C ATOM 215 C SER A 14 30.393 11.931 30.081 1.00 0.00 C ATOM 216 O SER A 14 30.648 10.740 30.245 1.00 0.00 O ATOM 217 CB SER A 14 27.938 12.132 29.658 1.00 0.00 C ATOM 218 OG SER A 14 26.723 12.751 30.037 1.00 0.00 O ATOM 0 H SER A 14 28.355 14.442 30.300 1.00 0.00 H new ATOM 0 HA SER A 14 28.913 12.060 31.616 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.208 12.440 28.648 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.809 11.050 29.637 1.00 0.00 H new ATOM 0 HG SER A 14 26.018 12.504 29.402 1.00 0.00 H new ATOM 224 N LEU A 15 31.235 12.778 29.468 1.00 0.00 N ATOM 225 CA LEU A 15 32.592 12.503 28.972 1.00 0.00 C ATOM 226 C LEU A 15 33.697 13.178 29.822 1.00 0.00 C ATOM 227 O LEU A 15 34.887 13.036 29.530 1.00 0.00 O ATOM 228 CB LEU A 15 32.709 12.993 27.511 1.00 0.00 C ATOM 229 CG LEU A 15 31.520 12.682 26.580 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.764 13.316 25.212 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.291 11.181 26.403 1.00 0.00 C ATOM 0 H LEU A 15 30.964 13.746 29.293 1.00 0.00 H new ATOM 0 HA LEU A 15 32.745 11.426 29.040 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.857 14.073 27.525 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.606 12.554 27.075 1.00 0.00 H new ATOM 0 HG LEU A 15 30.627 13.099 27.046 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.923 13.096 24.554 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.864 14.396 25.324 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.679 12.909 24.780 1.00 0.00 H new ATOM 0 HD21 LEU A 15 30.442 11.018 25.739 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.182 10.725 25.972 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.085 10.728 27.373 1.00 0.00 H new ATOM 243 N GLY A 16 33.307 13.957 30.837 1.00 0.00 N ATOM 244 CA GLY A 16 34.148 14.848 31.645 1.00 0.00 C ATOM 245 C GLY A 16 34.188 16.309 31.168 1.00 0.00 C ATOM 246 O GLY A 16 34.486 17.191 31.976 1.00 0.00 O ATOM 0 H GLY A 16 32.332 13.984 31.136 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.790 14.827 32.674 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.165 14.456 31.653 1.00 0.00 H new ATOM 250 N LEU A 17 33.856 16.573 29.900 1.00 0.00 N ATOM 251 CA LEU A 17 33.981 17.857 29.208 1.00 0.00 C ATOM 252 C LEU A 17 32.940 18.920 29.597 1.00 0.00 C ATOM 253 O LEU A 17 31.959 18.671 30.299 1.00 0.00 O ATOM 254 CB LEU A 17 33.759 17.527 27.719 1.00 0.00 C ATOM 255 CG LEU A 17 34.947 17.125 26.857 1.00 0.00 C ATOM 256 CD1 LEU A 17 35.774 18.339 26.441 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.843 16.042 27.452 1.00 0.00 C ATOM 0 H LEU A 17 33.469 15.850 29.293 1.00 0.00 H new ATOM 0 HA LEU A 17 34.950 18.285 29.465 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.030 16.718 27.669 1.00 0.00 H new ATOM 0 HB3 LEU A 17 33.299 18.400 27.256 1.00 0.00 H new ATOM 0 HG LEU A 17 34.497 16.673 25.973 1.00 0.00 H new ATOM 0 HD11 LEU A 17 36.614 18.014 25.827 1.00 0.00 H new ATOM 0 HD12 LEU A 17 35.150 19.026 25.869 1.00 0.00 H new ATOM 0 HD13 LEU A 17 36.150 18.845 27.330 1.00 0.00 H new ATOM 0 HD21 LEU A 17 36.660 15.826 26.763 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.251 16.389 28.401 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.259 15.137 27.617 1.00 0.00 H new ATOM 269 N LEU A 18 33.161 20.108 29.039 1.00 0.00 N ATOM 270 CA LEU A 18 32.212 21.217 28.920 1.00 0.00 C ATOM 271 C LEU A 18 31.753 21.302 27.451 1.00 0.00 C ATOM 272 O LEU A 18 32.279 20.598 26.582 1.00 0.00 O ATOM 273 CB LEU A 18 32.875 22.531 29.374 1.00 0.00 C ATOM 274 CG LEU A 18 32.926 22.698 30.898 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.872 23.841 31.257 1.00 0.00 C ATOM 276 CD2 LEU A 18 31.548 23.045 31.455 1.00 0.00 C ATOM 0 H LEU A 18 34.067 20.339 28.631 1.00 0.00 H new ATOM 0 HA LEU A 18 31.346 21.049 29.560 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.890 22.572 28.978 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.330 23.371 28.943 1.00 0.00 H new ATOM 0 HG LEU A 18 33.270 21.756 31.325 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.907 23.958 32.340 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.871 23.617 30.884 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.514 24.765 30.804 1.00 0.00 H new ATOM 0 HD21 LEU A 18 31.611 23.158 32.537 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.201 23.979 31.012 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.846 22.246 31.214 1.00 0.00 H new ATOM 288 N GLY A 19 30.801 22.183 27.147 1.00 0.00 N ATOM 289 CA GLY A 19 30.315 22.369 25.782 1.00 0.00 C ATOM 290 C GLY A 19 29.838 23.781 25.473 1.00 0.00 C ATOM 291 O GLY A 19 29.567 24.585 26.370 1.00 0.00 O ATOM 0 H GLY A 19 30.348 22.784 27.835 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.112 22.107 25.086 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.495 21.674 25.603 1.00 0.00 H new ATOM 295 N LYS A 20 29.724 24.054 24.173 1.00 0.00 N ATOM 296 CA LYS A 20 29.100 25.241 23.576 1.00 0.00 C ATOM 297 C LYS A 20 27.788 24.877 22.882 1.00 0.00 C ATOM 298 O LYS A 20 27.706 23.845 22.217 1.00 0.00 O ATOM 299 CB LYS A 20 30.072 25.954 22.612 1.00 0.00 C ATOM 300 CG LYS A 20 30.643 25.092 21.464 1.00 0.00 C ATOM 301 CD LYS A 20 32.014 24.478 21.801 1.00 0.00 C ATOM 302 CE LYS A 20 32.578 23.551 20.712 1.00 0.00 C ATOM 303 NZ LYS A 20 32.605 24.173 19.363 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.086 23.416 23.464 1.00 0.00 H new ATOM 0 HA LYS A 20 28.865 25.940 24.379 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.557 26.809 22.175 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.906 26.347 23.194 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.939 24.292 21.232 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.735 25.705 20.567 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.726 25.284 21.980 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.928 23.916 22.731 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.590 23.253 20.987 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.978 22.642 20.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.042 23.515 18.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.633 24.387 19.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.158 25.053 19.397 1.00 0.00 H new ATOM 317 N CYS A 21 26.796 25.760 22.969 1.00 0.00 N ATOM 318 CA CYS A 21 25.544 25.662 22.218 1.00 0.00 C ATOM 319 C CYS A 21 25.432 26.857 21.259 1.00 0.00 C ATOM 320 O CYS A 21 25.272 28.004 21.694 1.00 0.00 O ATOM 321 CB CYS A 21 24.358 25.530 23.191 1.00 0.00 C ATOM 322 SG CYS A 21 23.298 24.125 22.781 1.00 0.00 S ATOM 0 H CYS A 21 26.839 26.580 23.575 1.00 0.00 H new ATOM 0 HA CYS A 21 25.529 24.763 21.601 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.734 25.416 24.208 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.769 26.447 23.171 1.00 0.00 H new ATOM 0 HG CYS A 21 22.317 24.058 23.632 1.00 0.00 H new ATOM 327 N ILE A 22 25.589 26.592 19.959 1.00 0.00 N ATOM 328 CA ILE A 22 25.669 27.603 18.894 1.00 0.00 C ATOM 329 C ILE A 22 25.323 26.989 17.527 1.00 0.00 C ATOM 330 O ILE A 22 25.549 25.801 17.294 1.00 0.00 O ATOM 331 CB ILE A 22 27.060 28.283 18.903 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.055 29.515 17.977 1.00 0.00 C ATOM 333 CG2 ILE A 22 28.212 27.324 18.555 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.232 30.459 18.224 1.00 0.00 C ATOM 0 H ILE A 22 25.667 25.639 19.605 1.00 0.00 H new ATOM 0 HA ILE A 22 24.927 28.379 19.084 1.00 0.00 H new ATOM 0 HB ILE A 22 27.248 28.606 19.927 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.077 29.182 16.939 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.123 30.063 18.117 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.157 27.866 18.580 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.241 26.511 19.281 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.055 26.914 17.557 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.169 31.305 17.540 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.199 30.820 19.252 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.168 29.926 18.056 1.00 0.00 H new ATOM 346 N GLY A 23 24.717 27.764 16.625 1.00 0.00 N ATOM 347 CA GLY A 23 24.139 27.242 15.378 1.00 0.00 C ATOM 348 C GLY A 23 22.897 26.372 15.619 1.00 0.00 C ATOM 349 O GLY A 23 22.553 25.531 14.785 1.00 0.00 O ATOM 0 H GLY A 23 24.611 28.772 16.736 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.873 28.076 14.729 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.892 26.656 14.851 1.00 0.00 H new ATOM 353 N GLU A 24 22.247 26.550 16.776 1.00 0.00 N ATOM 354 CA GLU A 24 21.182 25.688 17.312 1.00 0.00 C ATOM 355 C GLU A 24 21.640 24.215 17.475 1.00 0.00 C ATOM 356 O GLU A 24 20.859 23.279 17.297 1.00 0.00 O ATOM 357 CB GLU A 24 19.848 25.893 16.551 1.00 0.00 C ATOM 358 CG GLU A 24 19.402 27.371 16.506 1.00 0.00 C ATOM 359 CD GLU A 24 17.996 27.584 15.923 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.294 28.542 16.305 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.567 26.830 15.006 1.00 0.00 O1- ATOM 0 H GLU A 24 22.458 27.334 17.393 1.00 0.00 H new ATOM 0 HA GLU A 24 20.967 26.003 18.333 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.956 25.520 15.532 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.069 25.298 17.027 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.430 27.779 17.516 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.119 27.938 15.913 1.00 0.00 H new ATOM 368 N GLU A 25 22.918 23.993 17.814 1.00 0.00 N ATOM 369 CA GLU A 25 23.538 22.674 18.032 1.00 0.00 C ATOM 370 C GLU A 25 24.598 22.706 19.152 1.00 0.00 C ATOM 371 O GLU A 25 25.390 23.646 19.262 1.00 0.00 O ATOM 372 CB GLU A 25 24.127 22.178 16.695 1.00 0.00 C ATOM 373 CG GLU A 25 25.109 20.994 16.744 1.00 0.00 C ATOM 374 CD GLU A 25 24.515 19.644 17.184 1.00 0.00 C ATOM 375 OE1 GLU A 25 24.966 18.596 16.658 1.00 0.00 O ATOM 376 OE2 GLU A 25 23.601 19.593 18.044 1.00 0.00 O1- ATOM 0 H GLU A 25 23.578 24.759 17.950 1.00 0.00 H new ATOM 0 HA GLU A 25 22.775 21.974 18.372 1.00 0.00 H new ATOM 0 HB2 GLU A 25 23.297 21.900 16.045 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.636 23.017 16.220 1.00 0.00 H new ATOM 0 HG2 GLU A 25 25.548 20.870 15.754 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.922 21.250 17.423 1.00 0.00 H new ATOM 383 N CYS A 26 24.630 21.652 19.972 1.00 0.00 N ATOM 384 CA CYS A 26 25.624 21.446 21.028 1.00 0.00 C ATOM 385 C CYS A 26 26.899 20.760 20.494 1.00 0.00 C ATOM 386 O CYS A 26 26.814 19.791 19.734 1.00 0.00 O ATOM 387 CB CYS A 26 24.972 20.622 22.148 1.00 0.00 C ATOM 388 SG CYS A 26 26.061 20.068 23.491 1.00 0.00 S ATOM 0 H CYS A 26 23.946 20.897 19.918 1.00 0.00 H new ATOM 0 HA CYS A 26 25.943 22.413 21.417 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.169 21.216 22.584 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.511 19.742 21.699 1.00 0.00 H new ATOM 393 N GLU A 27 28.076 21.206 20.939 1.00 0.00 N ATOM 394 CA GLU A 27 29.376 20.551 20.712 1.00 0.00 C ATOM 395 C GLU A 27 30.293 20.700 21.938 1.00 0.00 C ATOM 396 O GLU A 27 30.366 21.781 22.528 1.00 0.00 O ATOM 397 CB GLU A 27 30.095 21.157 19.493 1.00 0.00 C ATOM 398 CG GLU A 27 29.447 20.919 18.123 1.00 0.00 C ATOM 399 CD GLU A 27 29.495 19.474 17.610 1.00 0.00 C ATOM 400 OE1 GLU A 27 28.802 19.177 16.610 1.00 0.00 O ATOM 401 OE2 GLU A 27 30.289 18.631 18.107 1.00 0.00 O1- ATOM 0 H GLU A 27 28.158 22.062 21.487 1.00 0.00 H new ATOM 0 HA GLU A 27 29.172 19.495 20.532 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.179 22.233 19.647 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.109 20.759 19.464 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.404 21.233 18.175 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.938 21.562 17.392 1.00 0.00 H new ATOM 408 N CYS A 28 31.041 19.654 22.302 1.00 0.00 N ATOM 409 CA CYS A 28 31.995 19.724 23.415 1.00 0.00 C ATOM 410 C CYS A 28 33.331 20.369 23.015 1.00 0.00 C ATOM 411 O CYS A 28 33.696 20.467 21.838 1.00 0.00 O ATOM 412 CB CYS A 28 32.194 18.347 24.086 1.00 0.00 C ATOM 413 SG CYS A 28 30.664 17.399 24.326 1.00 0.00 S ATOM 0 H CYS A 28 31.004 18.745 21.841 1.00 0.00 H new ATOM 0 HA CYS A 28 31.551 20.385 24.159 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.881 17.757 23.479 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.671 18.494 25.055 1.00 0.00 H new ATOM 418 N VAL A 29 34.075 20.810 24.025 1.00 0.00 N ATOM 419 CA VAL A 29 35.485 21.233 23.911 1.00 0.00 C ATOM 420 C VAL A 29 36.418 19.990 23.824 1.00 0.00 C ATOM 421 O VAL A 29 35.932 18.913 23.462 1.00 0.00 O ATOM 422 CB VAL A 29 35.809 22.284 25.012 1.00 0.00 C ATOM 423 CG1 VAL A 29 35.541 23.676 24.430 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.985 22.200 26.300 1.00 0.00 C ATOM 0 H VAL A 29 33.713 20.889 24.975 1.00 0.00 H new ATOM 0 HA VAL A 29 35.674 21.759 22.975 1.00 0.00 H new ATOM 0 HB VAL A 29 36.844 22.084 25.289 1.00 0.00 H new ATOM 0 HG11 VAL A 29 35.760 24.433 25.182 1.00 0.00 H new ATOM 0 HG12 VAL A 29 36.177 23.835 23.559 1.00 0.00 H new ATOM 0 HG13 VAL A 29 34.495 23.751 24.134 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.304 22.983 26.988 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.929 22.331 26.065 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.135 21.226 26.765 1.00 0.00 H new ATOM 434 N PRO A 30 37.744 20.086 24.067 1.00 0.00 N ATOM 435 CA PRO A 30 38.649 18.929 24.161 1.00 0.00 C ATOM 436 C PRO A 30 39.364 18.775 25.522 1.00 0.00 C ATOM 437 O PRO A 30 40.123 17.817 25.711 1.00 0.00 O ATOM 438 CB PRO A 30 39.647 19.160 23.029 1.00 0.00 C ATOM 439 CG PRO A 30 39.814 20.678 22.995 1.00 0.00 C ATOM 440 CD PRO A 30 38.495 21.214 23.552 1.00 0.00 C ATOM 0 HA PRO A 30 38.091 17.997 24.077 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.595 18.657 23.222 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.271 18.777 22.080 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.662 20.999 23.601 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.993 21.036 21.981 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.681 21.942 24.341 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.930 21.726 22.773 1.00 0.00 H new ATOM 448 N TYR A 31 39.152 19.720 26.445 1.00 0.00 N ATOM 449 CA TYR A 31 39.798 19.828 27.766 1.00 0.00 C ATOM 450 C TYR A 31 39.115 18.981 28.853 1.00 0.00 C ATOM 451 O TYR A 31 38.096 19.427 29.425 1.00 0.00 O ATOM 452 CB TYR A 31 39.883 21.319 28.162 1.00 0.00 C ATOM 453 CG TYR A 31 40.341 22.266 27.062 1.00 0.00 C ATOM 454 CD1 TYR A 31 41.667 22.224 26.593 1.00 0.00 C ATOM 455 CD2 TYR A 31 39.431 23.187 26.501 1.00 0.00 C ATOM 456 CE1 TYR A 31 42.080 23.088 25.557 1.00 0.00 C ATOM 457 CE2 TYR A 31 39.836 24.048 25.461 1.00 0.00 C ATOM 458 CZ TYR A 31 41.163 23.996 24.984 1.00 0.00 C ATOM 459 OH TYR A 31 41.565 24.815 23.975 1.00 0.00 O ATOM 460 OXT TYR A 31 39.614 17.874 29.160 1.00 0.00 O1- ATOM 0 H TYR A 31 38.487 20.476 26.284 1.00 0.00 H new ATOM 0 HA TYR A 31 40.803 19.414 27.684 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.901 21.641 28.509 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.566 21.414 29.006 1.00 0.00 H new ATOM 0 HD1 TYR A 31 42.370 21.529 27.027 1.00 0.00 H new ATOM 0 HD2 TYR A 31 38.417 23.233 26.871 1.00 0.00 H new ATOM 0 HE1 TYR A 31 43.099 23.055 25.202 1.00 0.00 H new ATOM 0 HE2 TYR A 31 39.133 24.745 25.031 1.00 0.00 H new ATOM 0 HH TYR A 31 40.814 25.377 23.691 1.00 0.00 H new