USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 219 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 6 ASN : amide:sc= 0.15 K(o=0.15,f=-1.6) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.11 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 11.047 21.898 22.560 1.00 0.00 N ATOM 62 CA ASN A 6 10.920 21.597 21.131 1.00 0.00 C ATOM 63 C ASN A 6 12.304 21.672 20.470 1.00 0.00 C ATOM 64 O ASN A 6 12.984 22.701 20.573 1.00 0.00 O ATOM 65 CB ASN A 6 9.941 22.577 20.452 1.00 0.00 C ATOM 66 CG ASN A 6 8.514 22.390 20.921 1.00 0.00 C ATOM 67 OD1 ASN A 6 8.079 23.001 21.889 1.00 0.00 O ATOM 68 ND2 ASN A 6 7.737 21.577 20.249 1.00 0.00 N ATOM 0 HA ASN A 6 10.520 20.590 21.013 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.256 23.600 20.657 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.986 22.440 19.372 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.765 21.451 20.531 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.104 21.070 19.443 1.00 0.00 H new ATOM 75 N LEU A 7 12.692 20.642 19.711 1.00 0.00 N ATOM 76 CA LEU A 7 13.853 20.720 18.820 1.00 0.00 C ATOM 77 C LEU A 7 13.679 21.873 17.838 1.00 0.00 C ATOM 78 O LEU A 7 14.612 22.654 17.745 1.00 0.00 O ATOM 79 CB LEU A 7 14.157 19.360 18.162 1.00 0.00 C ATOM 80 CG LEU A 7 15.153 19.384 16.976 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.657 17.948 16.787 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.545 19.763 15.620 1.00 0.00 C ATOM 0 H LEU A 7 12.216 19.740 19.697 1.00 0.00 H new ATOM 0 HA LEU A 7 14.746 20.946 19.403 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.550 18.689 18.926 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.218 18.930 17.813 1.00 0.00 H new ATOM 0 HG LEU A 7 15.905 20.130 17.232 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.364 17.917 15.958 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.151 17.613 17.699 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.814 17.292 16.569 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.323 19.751 14.856 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.767 19.046 15.357 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.112 20.762 15.682 1.00 0.00 H new ATOM 94 N ARG A 8 12.516 22.073 17.202 1.00 0.00 N ATOM 95 CA ARG A 8 12.257 23.172 16.247 1.00 0.00 C ATOM 96 C ARG A 8 12.698 24.547 16.759 1.00 0.00 C ATOM 97 O ARG A 8 13.354 25.295 16.035 1.00 0.00 O ATOM 98 CB ARG A 8 10.757 23.146 15.883 1.00 0.00 C ATOM 99 CG ARG A 8 10.225 24.361 15.101 1.00 0.00 C ATOM 100 CD ARG A 8 11.011 24.719 13.833 1.00 0.00 C ATOM 101 NE ARG A 8 10.948 23.672 12.803 1.00 0.00 N ATOM 102 CZ ARG A 8 10.230 23.711 11.699 1.00 0.00 C ATOM 103 NH1 ARG A 8 9.279 24.575 11.496 1.00 0.00 N ATOM 104 NH2 ARG A 8 10.480 22.895 10.727 1.00 0.00 N ATOM 0 H ARG A 8 11.708 21.465 17.337 1.00 0.00 H new ATOM 0 HA ARG A 8 12.865 23.008 15.357 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.563 22.249 15.295 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.183 23.054 16.805 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.188 24.169 14.824 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.223 25.226 15.764 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.621 25.650 13.421 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.053 24.899 14.097 1.00 0.00 H new ATOM 0 HE ARG A 8 11.513 22.837 12.958 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.058 25.268 12.211 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.754 24.560 10.621 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.237 22.216 10.813 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.920 22.930 9.875 1.00 0.00 H new ATOM 118 N ARG A 9 12.393 24.888 18.015 1.00 0.00 N ATOM 119 CA ARG A 9 12.715 26.214 18.573 1.00 0.00 C ATOM 120 C ARG A 9 14.170 26.359 19.019 1.00 0.00 C ATOM 121 O ARG A 9 14.700 27.467 18.936 1.00 0.00 O ATOM 122 CB ARG A 9 11.670 26.611 19.629 1.00 0.00 C ATOM 123 CG ARG A 9 10.408 27.068 18.882 1.00 0.00 C ATOM 124 CD ARG A 9 9.252 27.494 19.783 1.00 0.00 C ATOM 125 NE ARG A 9 8.456 26.353 20.263 1.00 0.00 N ATOM 126 CZ ARG A 9 7.420 25.807 19.649 1.00 0.00 C ATOM 127 NH1 ARG A 9 7.071 26.087 18.424 1.00 0.00 N ATOM 128 NH2 ARG A 9 6.701 24.936 20.288 1.00 0.00 N ATOM 0 H ARG A 9 11.922 24.264 18.670 1.00 0.00 H new ATOM 0 HA ARG A 9 12.643 26.946 17.769 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.445 25.767 20.281 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.051 27.411 20.263 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.670 27.902 18.231 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.069 26.256 18.239 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.646 28.042 20.639 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.604 28.179 19.236 1.00 0.00 H new ATOM 0 HE ARG A 9 8.730 25.944 21.156 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.609 26.763 17.882 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.260 25.630 18.008 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.939 24.683 21.247 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.898 24.504 19.831 1.00 0.00 H new ATOM 142 N CYS A 10 14.852 25.249 19.323 1.00 0.00 N ATOM 143 CA CYS A 10 16.313 25.198 19.403 1.00 0.00 C ATOM 144 C CYS A 10 16.922 25.284 17.996 1.00 0.00 C ATOM 145 O CYS A 10 17.856 26.043 17.777 1.00 0.00 O ATOM 146 CB CYS A 10 16.694 23.898 20.126 1.00 0.00 C ATOM 147 SG CYS A 10 18.400 23.274 19.968 1.00 0.00 S ATOM 0 H CYS A 10 14.401 24.356 19.521 1.00 0.00 H new ATOM 0 HA CYS A 10 16.709 26.045 19.963 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.491 24.039 21.188 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.022 23.115 19.774 1.00 0.00 H new ATOM 152 N GLU A 11 16.347 24.578 17.017 1.00 0.00 N ATOM 153 CA GLU A 11 16.778 24.519 15.622 1.00 0.00 C ATOM 154 C GLU A 11 16.863 25.915 15.023 1.00 0.00 C ATOM 155 O GLU A 11 17.899 26.282 14.486 1.00 0.00 O ATOM 156 CB GLU A 11 15.873 23.593 14.786 1.00 0.00 C ATOM 157 CG GLU A 11 16.593 23.008 13.574 1.00 0.00 C ATOM 158 CD GLU A 11 15.621 22.591 12.464 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.111 21.451 12.456 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.377 23.414 11.545 1.00 0.00 O ATOM 0 H GLU A 11 15.523 24.002 17.189 1.00 0.00 H new ATOM 0 HA GLU A 11 17.778 24.087 15.600 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.510 22.781 15.416 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.999 24.151 14.450 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.295 23.744 13.181 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.179 22.143 13.885 1.00 0.00 H new ATOM 167 N LEU A 12 15.822 26.728 15.184 1.00 0.00 N ATOM 168 CA LEU A 12 15.786 28.080 14.633 1.00 0.00 C ATOM 169 C LEU A 12 16.736 29.069 15.324 1.00 0.00 C ATOM 170 O LEU A 12 17.335 29.896 14.634 1.00 0.00 O ATOM 171 CB LEU A 12 14.331 28.554 14.620 1.00 0.00 C ATOM 172 CG LEU A 12 13.657 28.170 13.293 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.140 28.290 13.426 1.00 0.00 C ATOM 174 CD2 LEU A 12 14.091 29.087 12.145 1.00 0.00 C ATOM 0 H LEU A 12 14.981 26.469 15.699 1.00 0.00 H new ATOM 0 HA LEU A 12 16.169 28.045 13.613 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.789 28.108 15.454 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.292 29.635 14.756 1.00 0.00 H new ATOM 0 HG LEU A 12 13.957 27.146 13.071 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.669 28.016 12.482 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.790 27.622 14.213 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.877 29.317 13.678 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.591 28.781 11.226 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.820 30.116 12.379 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.171 29.017 12.012 1.00 0.00 H new ATOM 186 N SER A 13 16.960 28.942 16.634 1.00 0.00 N ATOM 187 CA SER A 13 17.996 29.717 17.340 1.00 0.00 C ATOM 188 C SER A 13 19.416 29.264 16.967 1.00 0.00 C ATOM 189 O SER A 13 20.329 30.077 16.847 1.00 0.00 O ATOM 190 CB SER A 13 17.778 29.636 18.854 1.00 0.00 C ATOM 191 OG SER A 13 16.547 30.256 19.175 1.00 0.00 O ATOM 0 H SER A 13 16.436 28.306 17.235 1.00 0.00 H new ATOM 0 HA SER A 13 17.902 30.756 17.023 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.772 28.595 19.179 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.596 30.129 19.379 1.00 0.00 H new ATOM 0 HG SER A 13 16.399 30.207 20.142 1.00 0.00 H new ATOM 197 N CYS A 14 19.592 27.974 16.681 1.00 0.00 N ATOM 198 CA CYS A 14 20.813 27.383 16.138 1.00 0.00 C ATOM 199 C CYS A 14 21.048 27.675 14.648 1.00 0.00 C ATOM 200 O CYS A 14 22.167 27.567 14.149 1.00 0.00 O ATOM 201 CB CYS A 14 20.717 25.877 16.331 1.00 0.00 C ATOM 202 SG CYS A 14 20.918 25.271 18.022 1.00 0.00 S ATOM 0 H CYS A 14 18.856 27.284 16.828 1.00 0.00 H new ATOM 0 HA CYS A 14 21.654 27.829 16.669 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.746 25.546 15.962 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.474 25.403 15.706 1.00 0.00 H new ATOM 207 N ARG A 15 20.013 28.056 13.907 1.00 0.00 N ATOM 208 CA ARG A 15 20.090 28.356 12.469 1.00 0.00 C ATOM 209 C ARG A 15 20.368 29.823 12.177 1.00 0.00 C ATOM 210 O ARG A 15 20.795 30.143 11.066 1.00 0.00 O ATOM 211 CB ARG A 15 18.748 27.976 11.872 1.00 0.00 C ATOM 212 CG ARG A 15 18.665 26.475 11.555 1.00 0.00 C ATOM 213 CD ARG A 15 17.238 25.965 11.310 1.00 0.00 C ATOM 214 NE ARG A 15 16.556 26.666 10.208 1.00 0.00 N ATOM 215 CZ ARG A 15 15.266 26.627 9.930 1.00 0.00 C ATOM 216 NH1 ARG A 15 14.445 25.812 10.526 1.00 0.00 N ATOM 217 NH2 ARG A 15 14.765 27.422 9.033 1.00 0.00 N ATOM 0 H ARG A 15 19.075 28.169 14.291 1.00 0.00 H new ATOM 0 HA ARG A 15 20.919 27.795 12.038 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.953 28.245 12.567 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.581 28.549 10.960 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.270 26.267 10.673 1.00 0.00 H new ATOM 0 HG3 ARG A 15 19.103 25.915 12.381 1.00 0.00 H new ATOM 0 HD2 ARG A 15 17.273 24.898 11.088 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.655 26.082 12.223 1.00 0.00 H new ATOM 0 HE ARG A 15 17.139 27.239 9.598 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.791 25.170 11.239 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.455 25.815 10.280 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.369 28.080 8.540 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.768 27.388 8.822 1.00 0.00 H new ATOM 231 N SER A 16 20.224 30.693 13.181 1.00 0.00 N ATOM 232 CA SER A 16 20.860 32.019 13.253 1.00 0.00 C ATOM 233 C SER A 16 22.378 31.969 13.005 1.00 0.00 C ATOM 234 O SER A 16 22.990 33.000 12.738 1.00 0.00 O ATOM 235 CB SER A 16 20.666 32.575 14.671 1.00 0.00 C ATOM 236 OG SER A 16 19.294 32.679 15.007 1.00 0.00 O ATOM 0 H SER A 16 19.643 30.490 13.995 1.00 0.00 H new ATOM 0 HA SER A 16 20.398 32.636 12.482 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.169 31.927 15.389 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.135 33.556 14.745 1.00 0.00 H new ATOM 0 HG SER A 16 19.206 33.034 15.916 1.00 0.00 H new ATOM 242 N LEU A 17 22.965 30.772 13.121 1.00 0.00 N ATOM 243 CA LEU A 17 24.393 30.454 13.155 1.00 0.00 C ATOM 244 C LEU A 17 24.890 29.765 11.869 1.00 0.00 C ATOM 245 O LEU A 17 26.062 29.399 11.777 1.00 0.00 O ATOM 246 CB LEU A 17 24.635 29.532 14.370 1.00 0.00 C ATOM 247 CG LEU A 17 23.749 29.753 15.617 1.00 0.00 C ATOM 248 CD1 LEU A 17 24.129 28.717 16.677 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.994 31.129 16.242 1.00 0.00 C ATOM 0 H LEU A 17 22.399 29.927 13.200 1.00 0.00 H new ATOM 0 HA LEU A 17 24.953 31.386 13.235 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.504 28.501 14.042 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.676 29.640 14.673 1.00 0.00 H new ATOM 0 HG LEU A 17 22.708 29.670 15.305 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.512 28.860 17.564 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.967 27.715 16.281 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.179 28.837 16.943 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.355 31.251 17.116 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.039 31.212 16.542 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.763 31.906 15.513 1.00 0.00 H new ATOM 261 N GLY A 18 23.984 29.490 10.922 1.00 0.00 N ATOM 262 CA GLY A 18 24.218 28.611 9.770 1.00 0.00 C ATOM 263 C GLY A 18 24.129 27.104 10.072 1.00 0.00 C ATOM 264 O GLY A 18 24.309 26.298 9.155 1.00 0.00 O ATOM 0 H GLY A 18 23.043 29.883 10.937 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.493 28.854 8.994 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.206 28.827 9.362 1.00 0.00 H new ATOM 268 N LEU A 19 23.847 26.703 11.317 1.00 0.00 N ATOM 269 CA LEU A 19 23.855 25.308 11.784 1.00 0.00 C ATOM 270 C LEU A 19 22.449 24.678 11.780 1.00 0.00 C ATOM 271 O LEU A 19 21.473 25.294 11.364 1.00 0.00 O ATOM 272 CB LEU A 19 24.498 25.244 13.188 1.00 0.00 C ATOM 273 CG LEU A 19 25.886 25.892 13.313 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.383 25.750 14.751 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.915 25.240 12.388 1.00 0.00 C ATOM 0 H LEU A 19 23.598 27.362 12.054 1.00 0.00 H new ATOM 0 HA LEU A 19 24.450 24.718 11.087 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.826 25.727 13.898 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.577 24.198 13.484 1.00 0.00 H new ATOM 0 HG LEU A 19 25.780 26.939 13.029 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.367 26.209 14.843 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.687 26.246 15.427 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.450 24.693 15.010 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.880 25.732 12.512 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.012 24.184 12.638 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.588 25.339 11.353 1.00 0.00 H new ATOM 287 N LEU A 20 22.350 23.434 12.250 1.00 0.00 N ATOM 288 CA LEU A 20 21.116 22.779 12.699 1.00 0.00 C ATOM 289 C LEU A 20 20.987 22.954 14.217 1.00 0.00 C ATOM 290 O LEU A 20 21.980 23.250 14.872 1.00 0.00 O ATOM 291 CB LEU A 20 21.210 21.294 12.298 1.00 0.00 C ATOM 292 CG LEU A 20 20.111 20.347 12.797 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.778 20.663 12.118 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.471 18.909 12.444 1.00 0.00 C ATOM 0 H LEU A 20 23.164 22.826 12.333 1.00 0.00 H new ATOM 0 HA LEU A 20 20.229 23.216 12.240 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.228 21.242 11.209 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.168 20.912 12.652 1.00 0.00 H new ATOM 0 HG LEU A 20 20.024 20.476 13.876 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.012 19.980 12.485 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.489 21.689 12.344 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.882 20.545 11.039 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.688 18.240 12.800 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.566 18.813 11.362 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.417 18.644 12.916 1.00 0.00 H new ATOM 306 N GLY A 21 19.814 22.701 14.797 1.00 0.00 N ATOM 307 CA GLY A 21 19.676 22.427 16.235 1.00 0.00 C ATOM 308 C GLY A 21 18.952 21.111 16.532 1.00 0.00 C ATOM 309 O GLY A 21 18.142 20.643 15.736 1.00 0.00 O ATOM 0 H GLY A 21 18.931 22.679 14.287 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.666 22.400 16.690 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.132 23.247 16.704 1.00 0.00 H new ATOM 313 N LYS A 22 19.270 20.510 17.680 1.00 0.00 N ATOM 314 CA LYS A 22 18.770 19.224 18.168 1.00 0.00 C ATOM 315 C LYS A 22 18.611 19.277 19.688 1.00 0.00 C ATOM 316 O LYS A 22 19.582 19.099 20.424 1.00 0.00 O ATOM 317 CB LYS A 22 19.708 18.081 17.739 1.00 0.00 C ATOM 318 CG LYS A 22 19.643 17.769 16.233 1.00 0.00 C ATOM 319 CD LYS A 22 20.195 16.364 15.977 1.00 0.00 C ATOM 320 CE LYS A 22 20.210 16.018 14.488 1.00 0.00 C ATOM 321 NZ LYS A 22 20.623 14.613 14.274 1.00 0.00 N ATOM 0 H LYS A 22 19.925 20.936 18.335 1.00 0.00 H new ATOM 0 HA LYS A 22 17.793 19.027 17.727 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.732 18.343 18.004 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.453 17.182 18.300 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.614 17.836 15.881 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.220 18.505 15.673 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.207 16.294 16.376 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.590 15.633 16.513 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.219 16.178 14.064 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.893 16.686 13.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 20.625 14.403 13.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.578 14.469 14.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.956 13.978 14.757 1.00 0.00 H new ATOM 335 N CYS A 23 17.384 19.523 20.150 1.00 0.00 N ATOM 336 CA CYS A 23 17.021 19.608 21.574 1.00 0.00 C ATOM 337 C CYS A 23 16.409 18.302 22.107 1.00 0.00 C ATOM 338 O CYS A 23 15.352 18.267 22.739 1.00 0.00 O ATOM 339 CB CYS A 23 16.174 20.850 21.820 1.00 0.00 C ATOM 340 SG CYS A 23 16.155 21.447 23.530 1.00 0.00 S ATOM 0 H CYS A 23 16.589 19.674 19.529 1.00 0.00 H new ATOM 0 HA CYS A 23 17.930 19.726 22.164 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.538 21.651 21.177 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.149 20.637 21.515 1.00 0.00 H new ATOM 0 HG CYS A 23 15.405 22.505 23.612 1.00 0.00 H new ATOM 345 N ILE A 24 17.098 17.213 21.780 1.00 0.00 N ATOM 346 CA ILE A 24 16.871 15.847 22.252 1.00 0.00 C ATOM 347 C ILE A 24 17.974 15.482 23.258 1.00 0.00 C ATOM 348 O ILE A 24 19.142 15.781 23.019 1.00 0.00 O ATOM 349 CB ILE A 24 16.827 14.843 21.080 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.903 15.169 20.022 1.00 0.00 C ATOM 351 CG2 ILE A 24 15.420 14.837 20.458 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.133 14.090 18.963 1.00 0.00 C ATOM 0 H ILE A 24 17.885 17.263 21.133 1.00 0.00 H new ATOM 0 HA ILE A 24 15.900 15.794 22.743 1.00 0.00 H new ATOM 0 HB ILE A 24 17.047 13.847 21.464 1.00 0.00 H new ATOM 0 HG12 ILE A 24 17.624 16.094 19.518 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.846 15.357 20.535 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.391 14.128 19.631 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.690 14.545 21.213 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.181 15.834 20.089 1.00 0.00 H new ATOM 0 HD11 ILE A 24 18.907 14.419 18.270 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.449 13.166 19.448 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.207 13.914 18.415 1.00 0.00 H new ATOM 364 N GLY A 25 17.692 14.850 24.398 1.00 0.00 N ATOM 365 CA GLY A 25 16.382 14.451 24.932 1.00 0.00 C ATOM 366 C GLY A 25 15.454 15.639 25.206 1.00 0.00 C ATOM 367 O GLY A 25 14.404 15.737 24.580 1.00 0.00 O ATOM 0 H GLY A 25 18.443 14.578 25.033 1.00 0.00 H new ATOM 0 HA2 GLY A 25 15.899 13.777 24.225 1.00 0.00 H new ATOM 0 HA3 GLY A 25 16.529 13.892 25.856 1.00 0.00 H new ATOM 371 N GLU A 26 15.877 16.612 26.013 1.00 0.00 N ATOM 372 CA GLU A 26 15.222 17.936 26.125 1.00 0.00 C ATOM 373 C GLU A 26 16.249 19.094 26.156 1.00 0.00 C ATOM 374 O GLU A 26 15.979 20.173 26.683 1.00 0.00 O ATOM 375 CB GLU A 26 14.268 18.009 27.336 1.00 0.00 C ATOM 376 CG GLU A 26 13.231 16.878 27.495 1.00 0.00 C ATOM 377 CD GLU A 26 12.194 16.758 26.366 1.00 0.00 C ATOM 378 OE1 GLU A 26 11.767 17.785 25.787 1.00 0.00 O ATOM 379 OE2 GLU A 26 11.722 15.629 26.093 1.00 0.00 O ATOM 0 H GLU A 26 16.692 16.512 26.618 1.00 0.00 H new ATOM 0 HA GLU A 26 14.620 18.058 25.225 1.00 0.00 H new ATOM 0 HB2 GLU A 26 14.875 18.039 28.241 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.729 18.955 27.283 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.764 15.931 27.576 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.701 17.026 28.436 1.00 0.00 H new ATOM 386 N GLU A 27 17.450 18.867 25.614 1.00 0.00 N ATOM 387 CA GLU A 27 18.651 19.699 25.829 1.00 0.00 C ATOM 388 C GLU A 27 19.355 20.087 24.512 1.00 0.00 C ATOM 389 O GLU A 27 19.695 19.230 23.691 1.00 0.00 O ATOM 390 CB GLU A 27 19.590 18.958 26.799 1.00 0.00 C ATOM 391 CG GLU A 27 19.911 17.506 26.400 1.00 0.00 C ATOM 392 CD GLU A 27 19.516 16.506 27.494 1.00 0.00 C ATOM 393 OE1 GLU A 27 18.342 16.065 27.531 1.00 0.00 O ATOM 394 OE2 GLU A 27 20.407 16.109 28.279 1.00 0.00 O ATOM 0 H GLU A 27 17.624 18.076 24.994 1.00 0.00 H new ATOM 0 HA GLU A 27 18.348 20.648 26.271 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.524 19.515 26.875 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.138 18.956 27.791 1.00 0.00 H new ATOM 0 HG2 GLU A 27 19.386 17.259 25.477 1.00 0.00 H new ATOM 0 HG3 GLU A 27 20.977 17.415 26.194 1.00 0.00 H new ATOM 401 N CYS A 28 19.557 21.385 24.274 1.00 0.00 N ATOM 402 CA CYS A 28 19.837 21.946 22.940 1.00 0.00 C ATOM 403 C CYS A 28 21.322 21.864 22.531 1.00 0.00 C ATOM 404 O CYS A 28 22.178 22.544 23.107 1.00 0.00 O ATOM 405 CB CYS A 28 19.311 23.390 22.898 1.00 0.00 C ATOM 406 SG CYS A 28 19.510 24.302 21.332 1.00 0.00 S ATOM 0 H CYS A 28 19.531 22.091 25.010 1.00 0.00 H new ATOM 0 HA CYS A 28 19.317 21.336 22.201 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.250 23.371 23.145 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.811 23.955 23.684 1.00 0.00 H new ATOM 411 N LYS A 29 21.626 21.080 21.488 1.00 0.00 N ATOM 412 CA LYS A 29 22.871 21.167 20.695 1.00 0.00 C ATOM 413 C LYS A 29 22.602 21.969 19.416 1.00 0.00 C ATOM 414 O LYS A 29 21.541 21.770 18.827 1.00 0.00 O ATOM 415 CB LYS A 29 23.375 19.743 20.354 1.00 0.00 C ATOM 416 CG LYS A 29 24.824 19.761 19.822 1.00 0.00 C ATOM 417 CD LYS A 29 25.371 18.425 19.296 1.00 0.00 C ATOM 418 CE LYS A 29 25.179 17.282 20.285 1.00 0.00 C ATOM 419 NZ LYS A 29 26.082 16.149 19.986 1.00 0.00 N ATOM 0 H LYS A 29 20.999 20.346 21.159 1.00 0.00 H new ATOM 0 HA LYS A 29 23.643 21.675 21.273 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.322 19.116 21.244 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.719 19.294 19.608 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.885 20.496 19.019 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.478 20.108 20.622 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.873 18.177 18.359 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.433 18.534 19.074 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.366 17.640 21.297 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.144 16.942 20.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.925 15.388 20.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.886 15.792 19.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.070 16.469 20.041 1.00 0.00 H new ATOM 433 N CYS A 30 23.559 22.773 18.936 1.00 0.00 N ATOM 434 CA CYS A 30 23.592 23.201 17.525 1.00 0.00 C ATOM 435 C CYS A 30 24.681 22.438 16.783 1.00 0.00 C ATOM 436 O CYS A 30 25.790 22.248 17.286 1.00 0.00 O ATOM 437 CB CYS A 30 23.757 24.713 17.320 1.00 0.00 C ATOM 438 SG CYS A 30 22.828 25.779 18.447 1.00 0.00 S ATOM 0 H CYS A 30 24.323 23.142 19.502 1.00 0.00 H new ATOM 0 HA CYS A 30 22.611 22.963 17.113 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.815 24.957 17.412 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.462 24.954 16.299 1.00 0.00 H new ATOM 443 N VAL A 31 24.349 21.968 15.587 1.00 0.00 N ATOM 444 CA VAL A 31 24.993 20.816 14.967 1.00 0.00 C ATOM 445 C VAL A 31 25.463 21.175 13.558 1.00 0.00 C ATOM 446 O VAL A 31 24.655 21.685 12.769 1.00 0.00 O ATOM 447 CB VAL A 31 24.030 19.606 14.936 1.00 0.00 C ATOM 448 CG1 VAL A 31 24.839 18.309 14.847 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.099 19.498 16.154 1.00 0.00 C ATOM 0 H VAL A 31 23.615 22.382 15.012 1.00 0.00 H new ATOM 0 HA VAL A 31 25.863 20.537 15.561 1.00 0.00 H new ATOM 0 HB VAL A 31 23.398 19.762 14.062 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.159 17.457 14.825 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.440 18.317 13.938 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.494 18.229 15.714 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.460 18.621 16.047 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.696 19.403 17.061 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.480 20.393 16.219 1.00 0.00 H new ATOM 459 N PRO A 32 26.730 20.906 13.188 1.00 0.00 N ATOM 460 CA PRO A 32 27.179 20.973 11.804 1.00 0.00 C ATOM 461 C PRO A 32 26.516 19.849 10.996 1.00 0.00 C ATOM 462 O PRO A 32 26.962 18.697 11.020 1.00 0.00 O ATOM 463 CB PRO A 32 28.714 20.889 11.854 1.00 0.00 C ATOM 464 CG PRO A 32 29.061 21.215 13.306 1.00 0.00 C ATOM 465 CD PRO A 32 27.863 20.659 14.066 1.00 0.00 C ATOM 0 HA PRO A 32 26.893 21.896 11.299 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.068 19.897 11.573 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.174 21.598 11.166 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.993 20.742 13.616 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.179 22.287 13.464 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.982 19.595 14.271 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.737 21.157 15.027 1.00 0.00 H new ATOM 473 N TYR A 33 25.383 20.156 10.349 1.00 0.00 N ATOM 474 CA TYR A 33 24.613 19.160 9.581 1.00 0.00 C ATOM 475 C TYR A 33 25.314 18.733 8.291 1.00 0.00 C ATOM 476 O TYR A 33 25.923 19.575 7.601 1.00 0.00 O ATOM 477 CB TYR A 33 23.162 19.601 9.357 1.00 0.00 C ATOM 478 CG TYR A 33 22.962 20.826 8.489 1.00 0.00 C ATOM 479 CD1 TYR A 33 22.856 20.694 7.092 1.00 0.00 C ATOM 480 CD2 TYR A 33 22.869 22.095 9.086 1.00 0.00 C ATOM 481 CE1 TYR A 33 22.656 21.833 6.289 1.00 0.00 C ATOM 482 CE2 TYR A 33 22.649 23.237 8.288 1.00 0.00 C ATOM 483 CZ TYR A 33 22.539 23.107 6.884 1.00 0.00 C ATOM 484 OH TYR A 33 22.353 24.194 6.096 1.00 0.00 O ATOM 485 OXT TYR A 33 25.254 17.515 7.955 1.00 0.00 O ATOM 0 H TYR A 33 24.975 21.091 10.341 1.00 0.00 H new ATOM 0 HA TYR A 33 24.568 18.262 10.197 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.617 18.771 8.908 1.00 0.00 H new ATOM 0 HB3 TYR A 33 22.708 19.792 10.329 1.00 0.00 H new ATOM 0 HD1 TYR A 33 22.928 19.718 6.635 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.966 22.196 10.157 1.00 0.00 H new ATOM 0 HE1 TYR A 33 22.592 21.731 5.216 1.00 0.00 H new ATOM 0 HE2 TYR A 33 22.565 24.210 8.749 1.00 0.00 H new ATOM 0 HH TYR A 33 22.290 24.996 6.655 1.00 0.00 H new