USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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 91:sc= 0.914 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -1.4 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 22.619 25.366 26.102 1.00 0.00 N ATOM 58 CA LEU A 5 23.983 25.176 26.612 1.00 0.00 C ATOM 59 C LEU A 5 24.010 24.521 28.002 1.00 0.00 C ATOM 60 O LEU A 5 24.857 23.668 28.264 1.00 0.00 O ATOM 61 CB LEU A 5 24.687 26.545 26.592 1.00 0.00 C ATOM 62 CG LEU A 5 26.155 26.551 27.044 1.00 0.00 C ATOM 63 CD1 LEU A 5 27.044 25.653 26.182 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.690 27.980 26.954 1.00 0.00 C ATOM 0 HA LEU A 5 24.519 24.477 25.970 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.637 26.943 25.578 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.128 27.229 27.230 1.00 0.00 H new ATOM 0 HG LEU A 5 26.182 26.168 28.064 1.00 0.00 H new ATOM 0 HD11 LEU A 5 28.070 25.697 26.548 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.684 24.626 26.235 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.013 25.995 25.148 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.732 27.999 27.272 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.619 28.331 25.925 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.101 28.630 27.601 1.00 0.00 H new ATOM 76 N ARG A 6 23.038 24.838 28.865 1.00 0.00 N ATOM 77 CA ARG A 6 22.924 24.270 30.217 1.00 0.00 C ATOM 78 C ARG A 6 22.478 22.804 30.266 1.00 0.00 C ATOM 79 O ARG A 6 22.844 22.099 31.201 1.00 0.00 O ATOM 80 CB ARG A 6 22.102 25.227 31.096 1.00 0.00 C ATOM 81 CG ARG A 6 20.583 25.199 30.880 1.00 0.00 C ATOM 82 CD ARG A 6 19.906 26.379 31.603 1.00 0.00 C ATOM 83 NE ARG A 6 19.964 27.625 30.809 1.00 0.00 N ATOM 84 CZ ARG A 6 19.764 28.861 31.235 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.519 29.149 32.478 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.793 29.873 30.422 1.00 0.00 N ATOM 0 H ARG A 6 22.298 25.504 28.643 1.00 0.00 H new ATOM 0 HA ARG A 6 23.926 24.200 30.640 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.305 24.994 32.141 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.455 26.243 30.922 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.362 25.245 29.814 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.176 24.258 31.250 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.865 26.129 31.808 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.391 26.540 32.566 1.00 0.00 H new ATOM 0 HE ARG A 6 20.184 27.519 29.819 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.474 28.405 33.175 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.372 30.119 32.757 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.973 29.725 29.429 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.635 30.816 30.776 1.00 0.00 H new ATOM 100 N ARG A 7 21.772 22.313 29.236 1.00 0.00 N ATOM 101 CA ARG A 7 21.455 20.878 29.030 1.00 0.00 C ATOM 102 C ARG A 7 22.614 20.125 28.368 1.00 0.00 C ATOM 103 O ARG A 7 22.859 18.948 28.652 1.00 0.00 O ATOM 104 CB ARG A 7 20.173 20.739 28.177 1.00 0.00 C ATOM 105 CG ARG A 7 18.940 21.417 28.805 1.00 0.00 C ATOM 106 CD ARG A 7 17.666 21.197 27.972 1.00 0.00 C ATOM 107 NE ARG A 7 16.482 21.676 28.703 1.00 0.00 N ATOM 108 CZ ARG A 7 15.223 21.609 28.317 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.830 21.197 27.149 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.286 21.963 29.138 1.00 0.00 N ATOM 0 H ARG A 7 21.393 22.911 28.502 1.00 0.00 H new ATOM 0 HA ARG A 7 21.292 20.430 30.010 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.353 21.170 27.192 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.959 19.681 28.027 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.786 21.026 29.811 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.127 22.486 28.904 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.751 21.723 27.021 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.554 20.138 27.741 1.00 0.00 H new ATOM 0 HE ARG A 7 16.655 22.109 29.610 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.516 20.896 26.457 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.835 21.174 26.924 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.525 22.290 30.074 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.309 21.915 28.848 1.00 0.00 H new ATOM 124 N CYS A 8 23.343 20.817 27.496 1.00 0.00 N ATOM 125 CA CYS A 8 24.544 20.307 26.843 1.00 0.00 C ATOM 126 C CYS A 8 25.709 20.101 27.821 1.00 0.00 C ATOM 127 O CYS A 8 26.292 19.019 27.853 1.00 0.00 O ATOM 128 CB CYS A 8 24.929 21.289 25.743 1.00 0.00 C ATOM 129 SG CYS A 8 26.456 20.902 24.858 1.00 0.00 S ATOM 0 H CYS A 8 23.109 21.770 27.218 1.00 0.00 H new ATOM 0 HA CYS A 8 24.328 19.323 26.427 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.113 21.338 25.022 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.026 22.282 26.183 1.00 0.00 H new ATOM 134 N GLU A 9 26.040 21.092 28.658 1.00 0.00 N ATOM 135 CA GLU A 9 27.247 21.043 29.498 1.00 0.00 C ATOM 136 C GLU A 9 27.208 19.892 30.513 1.00 0.00 C ATOM 137 O GLU A 9 28.182 19.149 30.616 1.00 0.00 O ATOM 138 CB GLU A 9 27.518 22.411 30.153 1.00 0.00 C ATOM 139 CG GLU A 9 26.509 22.832 31.234 1.00 0.00 C ATOM 140 CD GLU A 9 26.609 24.312 31.632 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.621 24.850 32.194 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.666 24.957 31.416 1.00 0.00 O1- ATOM 0 H GLU A 9 25.487 21.942 28.773 1.00 0.00 H new ATOM 0 HA GLU A 9 28.094 20.826 28.847 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.514 22.393 30.596 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.530 23.173 29.374 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.500 22.629 30.875 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.662 22.216 32.120 1.00 0.00 H new ATOM 149 N LEU A 10 26.058 19.631 31.154 1.00 0.00 N ATOM 150 CA LEU A 10 25.903 18.477 32.051 1.00 0.00 C ATOM 151 C LEU A 10 25.955 17.133 31.301 1.00 0.00 C ATOM 152 O LEU A 10 26.323 16.110 31.880 1.00 0.00 O ATOM 153 CB LEU A 10 24.640 18.659 32.912 1.00 0.00 C ATOM 154 CG LEU A 10 23.268 18.538 32.218 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.768 17.095 32.108 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.211 19.294 33.024 1.00 0.00 C ATOM 0 H LEU A 10 25.220 20.206 31.067 1.00 0.00 H new ATOM 0 HA LEU A 10 26.758 18.439 32.726 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.674 17.923 33.715 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.693 19.643 33.379 1.00 0.00 H new ATOM 0 HG LEU A 10 23.410 18.947 31.217 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.798 17.083 31.610 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.480 16.506 31.530 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.669 16.667 33.106 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.244 19.205 32.529 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.146 18.871 34.026 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.489 20.346 33.092 1.00 0.00 H new ATOM 168 N SER A 11 25.640 17.128 30.002 1.00 0.00 N ATOM 169 CA SER A 11 25.796 15.959 29.120 1.00 0.00 C ATOM 170 C SER A 11 27.245 15.764 28.647 1.00 0.00 C ATOM 171 O SER A 11 27.659 14.633 28.394 1.00 0.00 O ATOM 172 CB SER A 11 24.853 16.061 27.914 1.00 0.00 C ATOM 173 OG SER A 11 23.500 16.185 28.338 1.00 0.00 O ATOM 0 H SER A 11 25.264 17.946 29.523 1.00 0.00 H new ATOM 0 HA SER A 11 25.530 15.083 29.711 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.128 16.921 27.304 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.962 15.177 27.286 1.00 0.00 H new ATOM 0 HG SER A 11 23.273 17.134 28.433 1.00 0.00 H new ATOM 179 N CYS A 12 28.043 16.833 28.560 1.00 0.00 N ATOM 180 CA CYS A 12 29.488 16.764 28.312 1.00 0.00 C ATOM 181 C CYS A 12 30.273 16.379 29.585 1.00 0.00 C ATOM 182 O CYS A 12 31.237 15.612 29.504 1.00 0.00 O ATOM 183 CB CYS A 12 29.957 18.100 27.725 1.00 0.00 C ATOM 184 SG CYS A 12 29.151 18.607 26.189 1.00 0.00 S ATOM 0 H CYS A 12 27.698 17.787 28.662 1.00 0.00 H new ATOM 0 HA CYS A 12 29.689 15.972 27.590 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.799 18.879 28.471 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.031 18.041 27.548 1.00 0.00 H new ATOM 189 N ARG A 13 29.826 16.820 30.774 1.00 0.00 N ATOM 190 CA ARG A 13 30.382 16.450 32.097 1.00 0.00 C ATOM 191 C ARG A 13 30.430 14.929 32.306 1.00 0.00 C ATOM 192 O ARG A 13 31.391 14.413 32.882 1.00 0.00 O ATOM 193 CB ARG A 13 29.540 17.163 33.175 1.00 0.00 C ATOM 194 CG ARG A 13 30.029 16.950 34.617 1.00 0.00 C ATOM 195 CD ARG A 13 29.100 17.613 35.646 1.00 0.00 C ATOM 196 NE ARG A 13 27.782 16.955 35.706 1.00 0.00 N ATOM 197 CZ ARG A 13 26.694 17.375 36.327 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.665 18.447 37.063 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.593 16.692 36.209 1.00 0.00 N ATOM 0 H ARG A 13 29.041 17.467 30.848 1.00 0.00 H new ATOM 0 HA ARG A 13 31.420 16.775 32.164 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.532 18.232 32.963 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.509 16.816 33.100 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.094 15.882 34.823 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.035 17.357 34.722 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.567 17.579 36.630 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.969 18.665 35.391 1.00 0.00 H new ATOM 0 HE ARG A 13 27.700 16.069 35.208 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.509 19.007 37.182 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.798 18.728 37.521 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.577 15.844 35.643 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.746 17.005 36.683 1.00 0.00 H new ATOM 213 N SER A 14 29.448 14.206 31.763 1.00 0.00 N ATOM 214 CA SER A 14 29.397 12.735 31.731 1.00 0.00 C ATOM 215 C SER A 14 30.503 12.100 30.871 1.00 0.00 C ATOM 216 O SER A 14 30.988 11.018 31.203 1.00 0.00 O ATOM 217 CB SER A 14 28.019 12.283 31.237 1.00 0.00 C ATOM 218 OG SER A 14 27.025 12.830 32.083 1.00 0.00 O ATOM 0 H SER A 14 28.638 14.638 31.318 1.00 0.00 H new ATOM 0 HA SER A 14 29.570 12.390 32.750 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.861 12.611 30.209 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.957 11.195 31.238 1.00 0.00 H new ATOM 0 HG SER A 14 26.140 12.547 31.773 1.00 0.00 H new ATOM 224 N LEU A 15 30.984 12.785 29.827 1.00 0.00 N ATOM 225 CA LEU A 15 32.183 12.393 29.065 1.00 0.00 C ATOM 226 C LEU A 15 33.478 12.744 29.819 1.00 0.00 C ATOM 227 O LEU A 15 34.442 11.973 29.804 1.00 0.00 O ATOM 228 CB LEU A 15 32.198 13.076 27.683 1.00 0.00 C ATOM 229 CG LEU A 15 30.886 13.051 26.884 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.100 13.744 25.538 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.386 11.628 26.630 1.00 0.00 C ATOM 0 H LEU A 15 30.548 13.639 29.480 1.00 0.00 H new ATOM 0 HA LEU A 15 32.140 11.311 28.937 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.492 14.117 27.821 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.973 12.604 27.079 1.00 0.00 H new ATOM 0 HG LEU A 15 30.134 13.571 27.478 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.171 13.728 24.969 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.405 14.777 25.705 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.877 13.222 24.979 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.456 11.665 26.062 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.135 11.075 26.064 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.209 11.129 27.583 1.00 0.00 H new ATOM 243 N GLY A 16 33.477 13.912 30.473 1.00 0.00 N ATOM 244 CA GLY A 16 34.620 14.518 31.169 1.00 0.00 C ATOM 245 C GLY A 16 35.056 15.882 30.611 1.00 0.00 C ATOM 246 O GLY A 16 36.194 16.287 30.839 1.00 0.00 O ATOM 0 H GLY A 16 32.638 14.489 30.534 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.367 14.635 32.223 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.465 13.832 31.118 1.00 0.00 H new ATOM 250 N LEU A 17 34.213 16.579 29.837 1.00 0.00 N ATOM 251 CA LEU A 17 34.546 17.861 29.193 1.00 0.00 C ATOM 252 C LEU A 17 33.356 18.844 29.203 1.00 0.00 C ATOM 253 O LEU A 17 32.254 18.471 29.590 1.00 0.00 O ATOM 254 CB LEU A 17 35.117 17.615 27.777 1.00 0.00 C ATOM 255 CG LEU A 17 34.429 16.547 26.902 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.634 16.893 25.431 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.017 15.141 27.068 1.00 0.00 C ATOM 0 H LEU A 17 33.264 16.264 29.636 1.00 0.00 H new ATOM 0 HA LEU A 17 35.325 18.348 29.779 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.090 18.561 27.235 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.166 17.338 27.882 1.00 0.00 H new ATOM 0 HG LEU A 17 33.385 16.545 27.215 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.149 16.140 24.809 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.199 17.871 25.223 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.701 16.916 25.208 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.483 14.445 26.422 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.072 15.153 26.794 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.915 14.824 28.106 1.00 0.00 H new ATOM 269 N LEU A 18 33.565 20.103 28.805 1.00 0.00 N ATOM 270 CA LEU A 18 32.517 21.134 28.741 1.00 0.00 C ATOM 271 C LEU A 18 31.930 21.295 27.325 1.00 0.00 C ATOM 272 O LEU A 18 32.529 20.879 26.330 1.00 0.00 O ATOM 273 CB LEU A 18 33.039 22.487 29.269 1.00 0.00 C ATOM 274 CG LEU A 18 33.432 22.591 30.756 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.394 21.992 31.706 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.788 21.961 31.047 1.00 0.00 C ATOM 0 H LEU A 18 34.481 20.443 28.513 1.00 0.00 H new ATOM 0 HA LEU A 18 31.707 20.795 29.386 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.911 22.761 28.675 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.272 23.237 29.075 1.00 0.00 H new ATOM 0 HG LEU A 18 33.485 23.663 30.943 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.737 22.101 32.735 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.445 22.513 31.583 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.260 20.935 31.478 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.016 22.062 32.108 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.763 20.904 30.780 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.557 22.465 30.461 1.00 0.00 H new ATOM 288 N GLY A 19 30.751 21.922 27.250 1.00 0.00 N ATOM 289 CA GLY A 19 30.047 22.256 26.001 1.00 0.00 C ATOM 290 C GLY A 19 30.246 23.707 25.526 1.00 0.00 C ATOM 291 O GLY A 19 30.597 24.575 26.331 1.00 0.00 O ATOM 0 H GLY A 19 30.242 22.222 28.082 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.386 21.580 25.216 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.981 22.075 26.140 1.00 0.00 H new ATOM 295 N LYS A 20 30.010 23.971 24.230 1.00 0.00 N ATOM 296 CA LYS A 20 29.947 25.310 23.596 1.00 0.00 C ATOM 297 C LYS A 20 28.966 25.338 22.416 1.00 0.00 C ATOM 298 O LYS A 20 28.856 24.343 21.703 1.00 0.00 O ATOM 299 CB LYS A 20 31.365 25.770 23.195 1.00 0.00 C ATOM 300 CG LYS A 20 32.113 24.909 22.159 1.00 0.00 C ATOM 301 CD LYS A 20 31.914 25.319 20.690 1.00 0.00 C ATOM 302 CE LYS A 20 32.759 24.383 19.817 1.00 0.00 C ATOM 303 NZ LYS A 20 32.712 24.727 18.381 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.849 23.222 23.557 1.00 0.00 H new ATOM 0 HA LYS A 20 29.557 26.021 24.324 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.294 26.785 22.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.974 25.818 24.098 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.179 24.942 22.386 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.794 23.873 22.275 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.862 25.250 20.415 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.216 26.356 20.540 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.794 24.414 20.158 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.410 23.359 19.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.302 24.059 17.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.730 24.671 18.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.071 25.693 18.244 1.00 0.00 H new ATOM 317 N CYS A 21 28.266 26.456 22.193 1.00 0.00 N ATOM 318 CA CYS A 21 27.291 26.621 21.091 1.00 0.00 C ATOM 319 C CYS A 21 27.868 27.322 19.848 1.00 0.00 C ATOM 320 O CYS A 21 28.707 28.219 19.963 1.00 0.00 O ATOM 321 CB CYS A 21 26.010 27.333 21.584 1.00 0.00 C ATOM 322 SG CYS A 21 24.701 26.185 22.113 1.00 0.00 S ATOM 0 H CYS A 21 28.357 27.287 22.777 1.00 0.00 H new ATOM 0 HA CYS A 21 27.034 25.611 20.770 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.266 27.989 22.416 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.626 27.967 20.785 1.00 0.00 H new ATOM 0 HG CYS A 21 23.666 26.862 22.513 1.00 0.00 H new ATOM 327 N ILE A 22 27.366 26.922 18.671 1.00 0.00 N ATOM 328 CA ILE A 22 27.565 27.572 17.363 1.00 0.00 C ATOM 329 C ILE A 22 26.235 27.538 16.584 1.00 0.00 C ATOM 330 O ILE A 22 25.623 26.478 16.392 1.00 0.00 O ATOM 331 CB ILE A 22 28.724 26.937 16.553 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.118 27.136 17.199 1.00 0.00 C ATOM 333 CG2 ILE A 22 28.759 27.433 15.096 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.630 28.582 17.279 1.00 0.00 C ATOM 0 H ILE A 22 26.778 26.092 18.600 1.00 0.00 H new ATOM 0 HA ILE A 22 27.862 28.608 17.530 1.00 0.00 H new ATOM 0 HB ILE A 22 28.507 25.869 16.562 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.089 26.727 18.209 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.843 26.547 16.637 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.588 26.959 14.570 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.822 27.176 14.602 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.892 28.515 15.083 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.613 28.594 17.749 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.703 28.998 16.274 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.937 29.181 17.870 1.00 0.00 H new ATOM 346 N GLY A 23 25.774 28.709 16.133 1.00 0.00 N ATOM 347 CA GLY A 23 24.522 28.938 15.409 1.00 0.00 C ATOM 348 C GLY A 23 23.275 28.736 16.272 1.00 0.00 C ATOM 349 O GLY A 23 22.570 29.687 16.616 1.00 0.00 O ATOM 0 H GLY A 23 26.297 29.573 16.273 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.520 29.954 15.013 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.477 28.263 14.554 1.00 0.00 H new ATOM 353 N GLU A 24 22.997 27.484 16.625 1.00 0.00 N ATOM 354 CA GLU A 24 21.759 27.020 17.274 1.00 0.00 C ATOM 355 C GLU A 24 21.941 25.708 18.060 1.00 0.00 C ATOM 356 O GLU A 24 20.963 25.147 18.548 1.00 0.00 O ATOM 357 CB GLU A 24 20.687 26.828 16.188 1.00 0.00 C ATOM 358 CG GLU A 24 20.984 25.629 15.267 1.00 0.00 C ATOM 359 CD GLU A 24 20.118 25.595 14.004 1.00 0.00 C ATOM 360 OE1 GLU A 24 20.276 24.636 13.211 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.297 26.513 13.761 1.00 0.00 O1- ATOM 0 H GLU A 24 23.656 26.723 16.461 1.00 0.00 H new ATOM 0 HA GLU A 24 21.460 27.775 18.001 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.716 26.685 16.662 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.618 27.735 15.587 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.034 25.656 14.976 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.832 24.706 15.826 1.00 0.00 H new ATOM 368 N GLU A 25 23.167 25.186 18.159 1.00 0.00 N ATOM 369 CA GLU A 25 23.429 23.844 18.684 1.00 0.00 C ATOM 370 C GLU A 25 24.777 23.776 19.407 1.00 0.00 C ATOM 371 O GLU A 25 25.763 24.375 18.964 1.00 0.00 O ATOM 372 CB GLU A 25 23.348 22.834 17.525 1.00 0.00 C ATOM 373 CG GLU A 25 23.289 21.371 17.990 1.00 0.00 C ATOM 374 CD GLU A 25 23.265 20.433 16.785 1.00 0.00 C ATOM 375 OE1 GLU A 25 22.258 19.734 16.549 1.00 0.00 O ATOM 376 OE2 GLU A 25 24.260 20.387 16.030 1.00 0.00 O1- ATOM 0 H GLU A 25 24.010 25.686 17.875 1.00 0.00 H new ATOM 0 HA GLU A 25 22.673 23.593 19.428 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.465 23.052 16.925 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.214 22.966 16.877 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.152 21.146 18.617 1.00 0.00 H new ATOM 0 HG3 GLU A 25 22.401 21.212 18.601 1.00 0.00 H new ATOM 383 N CYS A 26 24.820 23.034 20.511 1.00 0.00 N ATOM 384 CA CYS A 26 25.997 22.831 21.345 1.00 0.00 C ATOM 385 C CYS A 26 26.739 21.529 21.027 1.00 0.00 C ATOM 386 O CYS A 26 26.118 20.488 20.806 1.00 0.00 O ATOM 387 CB CYS A 26 25.553 22.847 22.811 1.00 0.00 C ATOM 388 SG CYS A 26 26.866 22.702 24.032 1.00 0.00 S ATOM 0 H CYS A 26 24.000 22.538 20.862 1.00 0.00 H new ATOM 0 HA CYS A 26 26.703 23.636 21.141 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.012 23.775 22.996 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.848 22.030 22.966 1.00 0.00 H new ATOM 393 N GLU A 27 28.068 21.564 21.098 1.00 0.00 N ATOM 394 CA GLU A 27 28.952 20.393 21.046 1.00 0.00 C ATOM 395 C GLU A 27 29.951 20.437 22.212 1.00 0.00 C ATOM 396 O GLU A 27 30.321 21.513 22.693 1.00 0.00 O ATOM 397 CB GLU A 27 29.716 20.326 19.709 1.00 0.00 C ATOM 398 CG GLU A 27 28.843 20.283 18.444 1.00 0.00 C ATOM 399 CD GLU A 27 28.092 18.968 18.189 1.00 0.00 C ATOM 400 OE1 GLU A 27 28.147 18.004 18.993 1.00 0.00 O ATOM 401 OE2 GLU A 27 27.441 18.880 17.119 1.00 0.00 O1- ATOM 0 H GLU A 27 28.582 22.440 21.197 1.00 0.00 H new ATOM 0 HA GLU A 27 28.332 19.500 21.129 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.375 21.192 19.644 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.353 19.441 19.719 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.113 21.090 18.503 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.477 20.489 17.582 1.00 0.00 H new ATOM 408 N CYS A 28 30.418 19.271 22.661 1.00 0.00 N ATOM 409 CA CYS A 28 31.487 19.175 23.654 1.00 0.00 C ATOM 410 C CYS A 28 32.859 19.468 23.017 1.00 0.00 C ATOM 411 O CYS A 28 33.093 19.121 21.852 1.00 0.00 O ATOM 412 CB CYS A 28 31.441 17.809 24.350 1.00 0.00 C ATOM 413 SG CYS A 28 29.795 17.227 24.837 1.00 0.00 S ATOM 0 H CYS A 28 30.065 18.367 22.346 1.00 0.00 H new ATOM 0 HA CYS A 28 31.332 19.936 24.419 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.886 17.068 23.685 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.068 17.855 25.241 1.00 0.00 H new ATOM 418 N VAL A 29 33.773 20.073 23.784 1.00 0.00 N ATOM 419 CA VAL A 29 35.137 20.446 23.357 1.00 0.00 C ATOM 420 C VAL A 29 36.201 20.092 24.405 1.00 0.00 C ATOM 421 O VAL A 29 35.923 20.189 25.599 1.00 0.00 O ATOM 422 CB VAL A 29 35.254 21.956 23.059 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.642 22.309 21.709 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.651 22.859 24.144 1.00 0.00 C ATOM 0 H VAL A 29 33.582 20.327 24.753 1.00 0.00 H new ATOM 0 HA VAL A 29 35.317 19.869 22.450 1.00 0.00 H new ATOM 0 HB VAL A 29 36.326 22.151 23.042 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.743 23.380 21.533 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.159 21.761 20.921 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.586 22.038 21.706 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.774 23.904 23.858 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.590 22.636 24.255 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.160 22.680 25.091 1.00 0.00 H new ATOM 434 N PRO A 30 37.451 19.781 24.007 1.00 0.00 N ATOM 435 CA PRO A 30 38.566 19.542 24.935 1.00 0.00 C ATOM 436 C PRO A 30 39.090 20.815 25.639 1.00 0.00 C ATOM 437 O PRO A 30 39.967 20.733 26.504 1.00 0.00 O ATOM 438 CB PRO A 30 39.656 18.917 24.057 1.00 0.00 C ATOM 439 CG PRO A 30 39.424 19.547 22.686 1.00 0.00 C ATOM 440 CD PRO A 30 37.903 19.657 22.625 1.00 0.00 C ATOM 0 HA PRO A 30 38.245 18.905 25.759 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.653 19.141 24.437 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.566 17.831 24.019 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.905 20.521 22.601 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.818 18.926 21.882 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.598 20.522 22.036 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.467 18.778 22.150 1.00 0.00 H new ATOM 448 N TYR A 31 38.596 21.997 25.249 1.00 0.00 N ATOM 449 CA TYR A 31 39.107 23.312 25.657 1.00 0.00 C ATOM 450 C TYR A 31 38.920 23.645 27.140 1.00 0.00 C ATOM 451 O TYR A 31 37.946 23.173 27.776 1.00 0.00 O ATOM 452 CB TYR A 31 38.499 24.394 24.746 1.00 0.00 C ATOM 453 CG TYR A 31 38.675 24.184 23.247 1.00 0.00 C ATOM 454 CD1 TYR A 31 39.876 23.659 22.725 1.00 0.00 C ATOM 455 CD2 TYR A 31 37.631 24.535 22.368 1.00 0.00 C ATOM 456 CE1 TYR A 31 40.013 23.444 21.341 1.00 0.00 C ATOM 457 CE2 TYR A 31 37.762 24.313 20.984 1.00 0.00 C ATOM 458 CZ TYR A 31 38.951 23.756 20.470 1.00 0.00 C ATOM 459 OH TYR A 31 39.089 23.537 19.137 1.00 0.00 O ATOM 460 OXT TYR A 31 39.735 24.443 27.656 1.00 0.00 O1- ATOM 0 H TYR A 31 37.799 22.066 24.616 1.00 0.00 H new ATOM 0 HA TYR A 31 40.190 23.281 25.533 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.432 24.463 24.960 1.00 0.00 H new ATOM 0 HB3 TYR A 31 38.940 25.354 25.012 1.00 0.00 H new ATOM 0 HD1 TYR A 31 40.693 23.421 23.390 1.00 0.00 H new ATOM 0 HD2 TYR A 31 36.726 24.977 22.758 1.00 0.00 H new ATOM 0 HE1 TYR A 31 40.933 23.039 20.946 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.952 24.569 20.317 1.00 0.00 H new ATOM 0 HH TYR A 31 38.267 23.804 18.675 1.00 0.00 H new