USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 221 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 4 LYS NZ :NH3+ -136:sc= -0.146 (180deg=-1.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0407 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 79:sc= 0.216 USER MOD Single : A 26 HIS : no HE2:sc= 0.251 K(o=0.25,f=-1.8!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0779 K(o=-0.078,f=-0.77) USER MOD Single : A 32 THR OG1 : rot -47:sc= 0.082 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 9.528 -4.680 -8.628 1.00 0.00 N ATOM 49 CA LYS A 4 9.026 -4.229 -7.336 1.00 0.00 C ATOM 50 C LYS A 4 9.324 -2.729 -7.165 1.00 0.00 C ATOM 51 O LYS A 4 10.445 -2.315 -7.463 1.00 0.00 O ATOM 52 CB LYS A 4 9.722 -5.058 -6.244 1.00 0.00 C ATOM 53 CG LYS A 4 9.333 -4.634 -4.815 1.00 0.00 C ATOM 54 CD LYS A 4 10.252 -5.186 -3.719 1.00 0.00 C ATOM 55 CE LYS A 4 11.529 -4.349 -3.511 1.00 0.00 C ATOM 56 NZ LYS A 4 12.587 -4.631 -4.510 1.00 0.00 N ATOM 0 HA LYS A 4 7.947 -4.366 -7.265 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.474 -6.110 -6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.802 -4.967 -6.361 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.334 -3.545 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.313 -4.962 -4.616 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.699 -5.231 -2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.534 -6.208 -3.972 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.272 -3.291 -3.554 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.922 -4.541 -2.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.506 -4.708 -4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.375 -5.525 -4.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.623 -3.858 -5.205 1.00 0.00 H new ATOM 70 N PRO A 5 8.376 -1.939 -6.633 1.00 0.00 N ATOM 71 CA PRO A 5 8.519 -0.515 -6.387 1.00 0.00 C ATOM 72 C PRO A 5 9.532 -0.318 -5.277 1.00 0.00 C ATOM 73 O PRO A 5 9.457 -0.957 -4.221 1.00 0.00 O ATOM 74 CB PRO A 5 7.136 -0.008 -5.968 1.00 0.00 C ATOM 75 CG PRO A 5 6.486 -1.242 -5.354 1.00 0.00 C ATOM 76 CD PRO A 5 7.074 -2.368 -6.187 1.00 0.00 C ATOM 0 HA PRO A 5 8.868 0.030 -7.264 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.207 0.809 -5.250 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.568 0.365 -6.820 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.732 -1.347 -4.297 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.399 -1.208 -5.427 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.152 -3.281 -5.597 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.431 -2.592 -7.038 1.00 0.00 H new ATOM 84 N GLU A 6 10.498 0.559 -5.527 1.00 0.00 N ATOM 85 CA GLU A 6 11.473 0.856 -4.499 1.00 0.00 C ATOM 86 C GLU A 6 10.819 1.641 -3.337 1.00 0.00 C ATOM 87 O GLU A 6 9.757 2.244 -3.507 1.00 0.00 O ATOM 88 CB GLU A 6 12.661 1.606 -5.143 1.00 0.00 C ATOM 89 CG GLU A 6 13.993 1.494 -4.377 1.00 0.00 C ATOM 90 CD GLU A 6 15.191 2.143 -5.111 1.00 0.00 C ATOM 91 OE1 GLU A 6 15.053 2.508 -6.305 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.278 2.213 -4.488 1.00 0.00 O ATOM 0 H GLU A 6 10.621 1.060 -6.407 1.00 0.00 H new ATOM 0 HA GLU A 6 11.856 -0.065 -4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.807 1.225 -6.154 1.00 0.00 H new ATOM 0 HB3 GLU A 6 12.399 2.660 -5.235 1.00 0.00 H new ATOM 0 HG2 GLU A 6 13.880 1.963 -3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.213 0.441 -4.202 1.00 0.00 H new ATOM 99 N ALA A 7 11.437 1.634 -2.148 1.00 0.00 N ATOM 100 CA ALA A 7 10.953 2.388 -0.985 1.00 0.00 C ATOM 101 C ALA A 7 10.800 3.876 -1.248 1.00 0.00 C ATOM 102 O ALA A 7 11.603 4.453 -1.984 1.00 0.00 O ATOM 103 CB ALA A 7 11.868 2.113 0.222 1.00 0.00 C ATOM 0 H ALA A 7 12.289 1.104 -1.966 1.00 0.00 H new ATOM 0 HA ALA A 7 9.945 2.036 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.509 2.673 1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.858 1.047 0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.886 2.424 -0.014 1.00 0.00 H new ATOM 109 N PRO A 8 9.758 4.502 -0.656 1.00 0.00 N ATOM 110 CA PRO A 8 9.470 5.863 -0.974 1.00 0.00 C ATOM 111 C PRO A 8 10.530 6.778 -0.349 1.00 0.00 C ATOM 112 O PRO A 8 11.300 6.368 0.525 1.00 0.00 O ATOM 113 CB PRO A 8 8.069 6.153 -0.413 1.00 0.00 C ATOM 114 CG PRO A 8 8.045 5.260 0.814 1.00 0.00 C ATOM 115 CD PRO A 8 8.694 4.022 0.217 1.00 0.00 C ATOM 0 HA PRO A 8 9.490 6.045 -2.049 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.939 7.205 -0.158 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.282 5.897 -1.122 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.613 5.673 1.647 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.035 5.072 1.179 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.094 3.376 0.999 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.967 3.433 -0.342 1.00 0.00 H new ATOM 123 N GLY A 9 10.524 8.049 -0.746 1.00 0.00 N ATOM 124 CA GLY A 9 11.364 9.051 -0.098 1.00 0.00 C ATOM 125 C GLY A 9 11.065 9.158 1.405 1.00 0.00 C ATOM 126 O GLY A 9 9.906 9.211 1.813 1.00 0.00 O ATOM 0 H GLY A 9 9.950 8.407 -1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.413 8.795 -0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.204 10.020 -0.571 1.00 0.00 H new ATOM 130 N GLU A 10 12.113 9.256 2.231 1.00 0.00 N ATOM 131 CA GLU A 10 11.989 9.517 3.677 1.00 0.00 C ATOM 132 C GLU A 10 11.232 10.836 3.955 1.00 0.00 C ATOM 133 O GLU A 10 10.521 10.950 4.950 1.00 0.00 O ATOM 134 CB GLU A 10 13.394 9.547 4.321 1.00 0.00 C ATOM 135 CG GLU A 10 14.161 8.208 4.284 1.00 0.00 C ATOM 136 CD GLU A 10 15.627 8.350 4.782 1.00 0.00 C ATOM 137 OE1 GLU A 10 16.468 8.949 4.063 1.00 0.00 O ATOM 138 OE2 GLU A 10 15.939 7.857 5.893 1.00 0.00 O ATOM 0 H GLU A 10 13.078 9.156 1.917 1.00 0.00 H new ATOM 0 HA GLU A 10 11.406 8.711 4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.992 10.305 3.815 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.294 9.862 5.360 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.640 7.477 4.902 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.162 7.821 3.265 1.00 0.00 H new ATOM 145 N ASP A 11 11.320 11.790 3.020 1.00 0.00 N ATOM 146 CA ASP A 11 10.621 13.077 2.991 1.00 0.00 C ATOM 147 C ASP A 11 9.444 13.077 1.970 1.00 0.00 C ATOM 148 O ASP A 11 9.038 14.138 1.497 1.00 0.00 O ATOM 149 CB ASP A 11 11.669 14.189 2.748 1.00 0.00 C ATOM 150 CG ASP A 11 12.602 14.420 3.949 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.190 15.165 4.871 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.744 13.912 3.912 1.00 0.00 O ATOM 0 H ASP A 11 11.925 11.673 2.207 1.00 0.00 H new ATOM 0 HA ASP A 11 10.138 13.270 3.949 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.269 13.929 1.876 1.00 0.00 H new ATOM 0 HB3 ASP A 11 11.153 15.120 2.514 1.00 0.00 H new ATOM 157 N ALA A 12 8.892 11.900 1.606 1.00 0.00 N ATOM 158 CA ALA A 12 7.697 11.755 0.755 1.00 0.00 C ATOM 159 C ALA A 12 6.386 11.941 1.555 1.00 0.00 C ATOM 160 O ALA A 12 6.298 11.590 2.731 1.00 0.00 O ATOM 161 CB ALA A 12 7.702 10.379 0.026 1.00 0.00 C ATOM 0 H ALA A 12 9.276 11.004 1.904 1.00 0.00 H new ATOM 0 HA ALA A 12 7.737 12.548 0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.811 10.294 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.591 10.302 -0.600 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.708 9.576 0.764 1.00 0.00 H new ATOM 167 N SER A 13 5.333 12.442 0.894 1.00 0.00 N ATOM 168 CA SER A 13 3.972 12.552 1.448 1.00 0.00 C ATOM 169 C SER A 13 3.251 11.247 1.754 1.00 0.00 C ATOM 170 O SER A 13 3.484 10.230 1.117 1.00 0.00 O ATOM 171 CB SER A 13 3.086 13.406 0.518 1.00 0.00 C ATOM 172 OG SER A 13 3.326 13.110 -0.848 1.00 0.00 O ATOM 0 H SER A 13 5.403 12.790 -0.062 1.00 0.00 H new ATOM 0 HA SER A 13 4.127 13.024 2.418 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.036 13.228 0.750 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.278 14.463 0.701 1.00 0.00 H new ATOM 0 HG SER A 13 2.748 13.667 -1.410 1.00 0.00 H new ATOM 178 N PRO A 14 2.309 11.274 2.714 1.00 0.00 N ATOM 179 CA PRO A 14 1.810 10.078 3.348 1.00 0.00 C ATOM 180 C PRO A 14 0.920 9.240 2.438 1.00 0.00 C ATOM 181 O PRO A 14 0.854 8.018 2.542 1.00 0.00 O ATOM 182 CB PRO A 14 0.998 10.517 4.591 1.00 0.00 C ATOM 183 CG PRO A 14 0.803 12.004 4.338 1.00 0.00 C ATOM 184 CD PRO A 14 2.184 12.237 3.754 1.00 0.00 C ATOM 0 HA PRO A 14 2.662 9.450 3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.048 9.988 4.664 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.539 10.329 5.518 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.007 12.225 3.643 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.611 12.578 5.244 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.283 13.251 3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.959 12.106 4.509 1.00 0.00 H new ATOM 192 N GLU A 15 0.237 9.912 1.517 1.00 0.00 N ATOM 193 CA GLU A 15 -0.504 9.254 0.455 1.00 0.00 C ATOM 194 C GLU A 15 0.423 8.409 -0.443 1.00 0.00 C ATOM 195 O GLU A 15 0.043 7.321 -0.872 1.00 0.00 O ATOM 196 CB GLU A 15 -1.241 10.342 -0.336 1.00 0.00 C ATOM 197 CG GLU A 15 -2.252 9.752 -1.323 1.00 0.00 C ATOM 198 CD GLU A 15 -3.396 9.058 -0.571 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.296 9.796 -0.108 1.00 0.00 O ATOM 200 OE2 GLU A 15 -3.318 7.815 -0.407 1.00 0.00 O ATOM 0 H GLU A 15 0.184 10.930 1.489 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.225 8.552 0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.757 11.007 0.357 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.516 10.948 -0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.653 10.542 -1.958 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.754 9.038 -1.979 1.00 0.00 H new ATOM 207 N GLU A 16 1.672 8.849 -0.667 1.00 0.00 N ATOM 208 CA GLU A 16 2.673 8.070 -1.414 1.00 0.00 C ATOM 209 C GLU A 16 3.002 6.764 -0.690 1.00 0.00 C ATOM 210 O GLU A 16 3.187 5.715 -1.310 1.00 0.00 O ATOM 211 CB GLU A 16 3.983 8.858 -1.605 1.00 0.00 C ATOM 212 CG GLU A 16 3.818 10.142 -2.428 1.00 0.00 C ATOM 213 CD GLU A 16 3.734 9.753 -3.899 1.00 0.00 C ATOM 214 OE1 GLU A 16 4.802 9.498 -4.497 1.00 0.00 O ATOM 215 OE2 GLU A 16 2.610 9.501 -4.387 1.00 0.00 O ATOM 0 H GLU A 16 2.015 9.751 -0.337 1.00 0.00 H new ATOM 0 HA GLU A 16 2.234 7.858 -2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.388 9.114 -0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.715 8.215 -2.094 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.918 10.676 -2.124 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.660 10.813 -2.259 1.00 0.00 H new ATOM 222 N LEU A 17 3.046 6.848 0.640 1.00 0.00 N ATOM 223 CA LEU A 17 3.262 5.748 1.556 1.00 0.00 C ATOM 224 C LEU A 17 2.148 4.688 1.402 1.00 0.00 C ATOM 225 O LEU A 17 2.451 3.510 1.199 1.00 0.00 O ATOM 226 CB LEU A 17 3.457 6.364 2.977 1.00 0.00 C ATOM 227 CG LEU A 17 4.926 6.540 3.404 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.716 5.229 3.546 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.629 7.497 2.435 1.00 0.00 C ATOM 0 H LEU A 17 2.924 7.737 1.125 1.00 0.00 H new ATOM 0 HA LEU A 17 4.166 5.179 1.340 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.965 7.336 3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.954 5.729 3.706 1.00 0.00 H new ATOM 0 HG LEU A 17 4.903 6.961 4.409 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.739 5.452 3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.243 4.599 4.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.727 4.705 2.590 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.669 7.622 2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.591 7.086 1.426 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.128 8.465 2.452 1.00 0.00 H new ATOM 241 N SER A 18 0.871 5.101 1.394 1.00 0.00 N ATOM 242 CA SER A 18 -0.312 4.244 1.175 1.00 0.00 C ATOM 243 C SER A 18 -0.211 3.377 -0.092 1.00 0.00 C ATOM 244 O SER A 18 -0.157 2.146 -0.002 1.00 0.00 O ATOM 245 CB SER A 18 -1.570 5.125 1.135 1.00 0.00 C ATOM 246 OG SER A 18 -2.726 4.388 0.796 1.00 0.00 O ATOM 0 H SER A 18 0.621 6.078 1.545 1.00 0.00 H new ATOM 0 HA SER A 18 -0.369 3.543 2.008 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.713 5.595 2.108 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.427 5.927 0.411 1.00 0.00 H new ATOM 0 HG SER A 18 -3.503 4.985 0.784 1.00 0.00 H new ATOM 252 N ARG A 19 -0.150 4.011 -1.275 1.00 0.00 N ATOM 253 CA ARG A 19 -0.029 3.316 -2.571 1.00 0.00 C ATOM 254 C ARG A 19 1.167 2.349 -2.610 1.00 0.00 C ATOM 255 O ARG A 19 1.051 1.239 -3.138 1.00 0.00 O ATOM 256 CB ARG A 19 -0.008 4.326 -3.732 1.00 0.00 C ATOM 257 CG ARG A 19 1.160 5.314 -3.651 1.00 0.00 C ATOM 258 CD ARG A 19 1.260 6.200 -4.891 1.00 0.00 C ATOM 259 NE ARG A 19 2.582 6.856 -4.985 1.00 0.00 N ATOM 260 CZ ARG A 19 3.749 6.275 -5.251 1.00 0.00 C ATOM 261 NH1 ARG A 19 3.836 4.987 -5.498 1.00 0.00 N ATOM 262 NH2 ARG A 19 4.865 6.961 -5.277 1.00 0.00 N ATOM 0 H ARG A 19 -0.183 5.027 -1.361 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.915 2.693 -2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.048 3.784 -4.676 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.946 4.882 -3.739 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.041 5.942 -2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.091 4.762 -3.526 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.087 5.599 -5.784 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.478 6.959 -4.861 1.00 0.00 H new ATOM 0 HE ARG A 19 2.601 7.864 -4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.996 4.408 -5.489 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.743 4.566 -5.699 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.852 7.964 -5.091 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.747 6.492 -5.483 1.00 0.00 H new ATOM 276 N TYR A 20 2.303 2.768 -2.034 1.00 0.00 N ATOM 277 CA TYR A 20 3.527 1.983 -1.940 1.00 0.00 C ATOM 278 C TYR A 20 3.306 0.688 -1.145 1.00 0.00 C ATOM 279 O TYR A 20 3.592 -0.397 -1.658 1.00 0.00 O ATOM 280 CB TYR A 20 4.661 2.843 -1.354 1.00 0.00 C ATOM 281 CG TYR A 20 5.848 2.009 -0.930 1.00 0.00 C ATOM 282 CD1 TYR A 20 6.717 1.494 -1.908 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.037 1.687 0.430 1.00 0.00 C ATOM 284 CE1 TYR A 20 7.780 0.658 -1.532 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.110 0.861 0.811 1.00 0.00 C ATOM 286 CZ TYR A 20 7.984 0.347 -0.171 1.00 0.00 C ATOM 287 OH TYR A 20 9.040 -0.430 0.192 1.00 0.00 O ATOM 0 H TYR A 20 2.391 3.692 -1.610 1.00 0.00 H new ATOM 0 HA TYR A 20 3.824 1.677 -2.943 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.980 3.575 -2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.286 3.401 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.567 1.742 -2.948 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.360 2.074 1.177 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.441 0.253 -2.284 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.265 0.621 1.852 1.00 0.00 H new ATOM 0 HH TYR A 20 9.039 -0.549 1.165 1.00 0.00 H new ATOM 297 N TYR A 21 2.761 0.790 0.075 1.00 0.00 N ATOM 298 CA TYR A 21 2.471 -0.358 0.937 1.00 0.00 C ATOM 299 C TYR A 21 1.617 -1.415 0.224 1.00 0.00 C ATOM 300 O TYR A 21 1.972 -2.596 0.230 1.00 0.00 O ATOM 301 CB TYR A 21 1.785 0.118 2.228 1.00 0.00 C ATOM 302 CG TYR A 21 2.716 0.624 3.307 1.00 0.00 C ATOM 303 CD1 TYR A 21 3.704 -0.211 3.866 1.00 0.00 C ATOM 304 CD2 TYR A 21 2.559 1.939 3.777 1.00 0.00 C ATOM 305 CE1 TYR A 21 4.557 0.284 4.874 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.418 2.446 4.765 1.00 0.00 C ATOM 307 CZ TYR A 21 4.420 1.622 5.317 1.00 0.00 C ATOM 308 OH TYR A 21 5.231 2.135 6.282 1.00 0.00 O ATOM 0 H TYR A 21 2.507 1.685 0.494 1.00 0.00 H new ATOM 0 HA TYR A 21 3.419 -0.834 1.188 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.083 0.913 1.975 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.200 -0.707 2.634 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.808 -1.230 3.523 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.774 2.563 3.376 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.312 -0.355 5.307 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.311 3.467 5.102 1.00 0.00 H new ATOM 0 HH TYR A 21 4.987 3.069 6.452 1.00 0.00 H new ATOM 318 N ALA A 22 0.520 -0.997 -0.421 1.00 0.00 N ATOM 319 CA ALA A 22 -0.337 -1.900 -1.188 1.00 0.00 C ATOM 320 C ALA A 22 0.437 -2.602 -2.323 1.00 0.00 C ATOM 321 O ALA A 22 0.314 -3.817 -2.506 1.00 0.00 O ATOM 322 CB ALA A 22 -1.542 -1.108 -1.712 1.00 0.00 C ATOM 0 H ALA A 22 0.206 -0.027 -0.424 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.693 -2.699 -0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.190 -1.770 -2.286 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.099 -0.694 -0.871 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.194 -0.296 -2.351 1.00 0.00 H new ATOM 328 N SER A 23 1.278 -1.855 -3.057 1.00 0.00 N ATOM 329 CA SER A 23 2.116 -2.414 -4.127 1.00 0.00 C ATOM 330 C SER A 23 3.188 -3.397 -3.624 1.00 0.00 C ATOM 331 O SER A 23 3.526 -4.338 -4.344 1.00 0.00 O ATOM 332 CB SER A 23 2.792 -1.303 -4.927 1.00 0.00 C ATOM 333 OG SER A 23 1.834 -0.491 -5.580 1.00 0.00 O ATOM 0 H SER A 23 1.395 -0.850 -2.925 1.00 0.00 H new ATOM 0 HA SER A 23 1.434 -2.977 -4.764 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.400 -0.690 -4.262 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.466 -1.740 -5.664 1.00 0.00 H new ATOM 0 HG SER A 23 1.445 0.137 -4.937 1.00 0.00 H new ATOM 339 N LEU A 24 3.702 -3.227 -2.398 1.00 0.00 N ATOM 340 CA LEU A 24 4.673 -4.144 -1.786 1.00 0.00 C ATOM 341 C LEU A 24 4.119 -5.574 -1.743 1.00 0.00 C ATOM 342 O LEU A 24 4.687 -6.495 -2.342 1.00 0.00 O ATOM 343 CB LEU A 24 5.050 -3.630 -0.380 1.00 0.00 C ATOM 344 CG LEU A 24 6.394 -4.133 0.182 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.468 -5.656 0.357 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.565 -3.654 -0.682 1.00 0.00 C ATOM 0 H LEU A 24 3.453 -2.441 -1.797 1.00 0.00 H new ATOM 0 HA LEU A 24 5.578 -4.173 -2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.074 -2.541 -0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.259 -3.914 0.314 1.00 0.00 H new ATOM 0 HG LEU A 24 6.467 -3.700 1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.445 -5.929 0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.690 -5.981 1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.322 -6.141 -0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.501 -4.023 -0.263 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.447 -4.033 -1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.581 -2.564 -0.702 1.00 0.00 H new ATOM 358 N ARG A 25 2.975 -5.747 -1.063 1.00 0.00 N ATOM 359 CA ARG A 25 2.276 -7.030 -0.989 1.00 0.00 C ATOM 360 C ARG A 25 1.933 -7.546 -2.385 1.00 0.00 C ATOM 361 O ARG A 25 2.055 -8.742 -2.623 1.00 0.00 O ATOM 362 CB ARG A 25 1.011 -6.897 -0.130 1.00 0.00 C ATOM 363 CG ARG A 25 0.456 -8.254 0.336 1.00 0.00 C ATOM 364 CD ARG A 25 1.255 -8.834 1.518 1.00 0.00 C ATOM 365 NE ARG A 25 0.422 -9.703 2.375 1.00 0.00 N ATOM 366 CZ ARG A 25 -0.514 -9.304 3.233 1.00 0.00 C ATOM 367 NH1 ARG A 25 -0.808 -8.031 3.378 1.00 0.00 N ATOM 368 NH2 ARG A 25 -1.183 -10.180 3.951 1.00 0.00 N ATOM 0 H ARG A 25 2.512 -4.997 -0.550 1.00 0.00 H new ATOM 0 HA ARG A 25 2.939 -7.757 -0.519 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.234 -6.283 0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.244 -6.374 -0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.588 -8.137 0.628 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.478 -8.958 -0.496 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.102 -9.405 1.138 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.662 -8.018 2.116 1.00 0.00 H new ATOM 0 HE ARG A 25 0.580 -10.708 2.302 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.315 -7.328 2.827 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.529 -7.746 4.041 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.986 -11.176 3.853 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.898 -9.863 4.606 1.00 0.00 H new ATOM 382 N HIS A 26 1.554 -6.655 -3.312 1.00 0.00 N ATOM 383 CA HIS A 26 1.209 -7.010 -4.687 1.00 0.00 C ATOM 384 C HIS A 26 2.321 -7.779 -5.408 1.00 0.00 C ATOM 385 O HIS A 26 2.029 -8.798 -6.036 1.00 0.00 O ATOM 386 CB HIS A 26 0.841 -5.757 -5.490 1.00 0.00 C ATOM 387 CG HIS A 26 0.006 -6.062 -6.704 1.00 0.00 C ATOM 388 ND1 HIS A 26 -0.041 -7.259 -7.386 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.859 -5.198 -7.315 1.00 0.00 C ATOM 390 CE1 HIS A 26 -0.940 -7.120 -8.376 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.456 -5.882 -8.375 1.00 0.00 N ATOM 0 H HIS A 26 1.479 -5.656 -3.121 1.00 0.00 H new ATOM 0 HA HIS A 26 0.348 -7.676 -4.623 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.297 -5.066 -4.846 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.754 -5.250 -5.802 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.505 -8.095 -7.178 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.046 -4.173 -7.030 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.209 -7.898 -9.075 1.00 0.00 H new ATOM 399 N TYR A 27 3.572 -7.302 -5.321 1.00 0.00 N ATOM 400 CA TYR A 27 4.737 -8.008 -5.860 1.00 0.00 C ATOM 401 C TYR A 27 4.961 -9.342 -5.140 1.00 0.00 C ATOM 402 O TYR A 27 5.058 -10.381 -5.795 1.00 0.00 O ATOM 403 CB TYR A 27 5.992 -7.128 -5.770 1.00 0.00 C ATOM 404 CG TYR A 27 7.257 -7.885 -6.136 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.506 -8.218 -7.481 1.00 0.00 C ATOM 406 CD2 TYR A 27 8.136 -8.328 -5.125 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.619 -9.011 -7.813 1.00 0.00 C ATOM 408 CE2 TYR A 27 9.258 -9.111 -5.457 1.00 0.00 C ATOM 409 CZ TYR A 27 9.494 -9.465 -6.805 1.00 0.00 C ATOM 410 OH TYR A 27 10.542 -10.268 -7.135 1.00 0.00 O ATOM 0 H TYR A 27 3.801 -6.414 -4.874 1.00 0.00 H new ATOM 0 HA TYR A 27 4.540 -8.224 -6.910 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.880 -6.271 -6.434 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.086 -6.737 -4.757 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.843 -7.865 -8.257 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.948 -8.066 -4.094 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.804 -9.273 -8.844 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.936 -9.440 -4.684 1.00 0.00 H new ATOM 0 HH TYR A 27 11.049 -10.492 -6.327 1.00 0.00 H new ATOM 420 N LEU A 28 4.990 -9.329 -3.798 1.00 0.00 N ATOM 421 CA LEU A 28 5.124 -10.552 -3.000 1.00 0.00 C ATOM 422 C LEU A 28 4.055 -11.607 -3.344 1.00 0.00 C ATOM 423 O LEU A 28 4.317 -12.807 -3.287 1.00 0.00 O ATOM 424 CB LEU A 28 5.108 -10.224 -1.499 1.00 0.00 C ATOM 425 CG LEU A 28 6.482 -9.877 -0.893 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.268 -9.603 0.596 1.00 0.00 C ATOM 427 CD2 LEU A 28 7.501 -11.019 -1.023 1.00 0.00 C ATOM 0 H LEU A 28 4.922 -8.477 -3.242 1.00 0.00 H new ATOM 0 HA LEU A 28 6.088 -10.992 -3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.432 -9.385 -1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.695 -11.077 -0.960 1.00 0.00 H new ATOM 0 HG LEU A 28 6.882 -9.019 -1.432 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.222 -9.353 1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.576 -8.770 0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.853 -10.491 1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.448 -10.714 -0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.125 -11.902 -0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.654 -11.252 -2.077 1.00 0.00 H new ATOM 439 N ASN A 29 2.864 -11.170 -3.760 1.00 0.00 N ATOM 440 CA ASN A 29 1.777 -12.048 -4.165 1.00 0.00 C ATOM 441 C ASN A 29 2.094 -12.845 -5.447 1.00 0.00 C ATOM 442 O ASN A 29 1.686 -14.004 -5.574 1.00 0.00 O ATOM 443 CB ASN A 29 0.496 -11.213 -4.305 1.00 0.00 C ATOM 444 CG ASN A 29 -0.754 -12.014 -3.997 1.00 0.00 C ATOM 445 OD1 ASN A 29 -0.798 -12.828 -3.089 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.827 -11.772 -4.719 1.00 0.00 N ATOM 0 H ASN A 29 2.630 -10.179 -3.824 1.00 0.00 H new ATOM 0 HA ASN A 29 1.635 -12.804 -3.393 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.549 -10.356 -3.634 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.431 -10.820 -5.320 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.697 -12.265 -4.520 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.788 -11.091 -5.478 1.00 0.00 H new ATOM 453 N LEU A 30 2.852 -12.246 -6.379 1.00 0.00 N ATOM 454 CA LEU A 30 3.270 -12.878 -7.636 1.00 0.00 C ATOM 455 C LEU A 30 4.316 -13.983 -7.409 1.00 0.00 C ATOM 456 O LEU A 30 4.363 -14.951 -8.165 1.00 0.00 O ATOM 457 CB LEU A 30 3.807 -11.787 -8.584 1.00 0.00 C ATOM 458 CG LEU A 30 3.902 -12.205 -10.068 1.00 0.00 C ATOM 459 CD1 LEU A 30 2.513 -12.451 -10.671 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.631 -11.113 -10.862 1.00 0.00 C ATOM 0 H LEU A 30 3.197 -11.292 -6.276 1.00 0.00 H new ATOM 0 HA LEU A 30 2.406 -13.366 -8.088 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.162 -10.911 -8.509 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.797 -11.484 -8.243 1.00 0.00 H new ATOM 0 HG LEU A 30 4.461 -13.139 -10.125 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.617 -12.743 -11.716 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.013 -13.247 -10.119 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.921 -11.538 -10.607 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.698 -11.408 -11.909 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.079 -10.176 -10.783 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.634 -10.978 -10.458 1.00 0.00 H new ATOM 472 N VAL A 31 5.107 -13.873 -6.333 1.00 0.00 N ATOM 473 CA VAL A 31 6.156 -14.839 -5.950 1.00 0.00 C ATOM 474 C VAL A 31 5.697 -15.846 -4.888 1.00 0.00 C ATOM 475 O VAL A 31 6.483 -16.696 -4.466 1.00 0.00 O ATOM 476 CB VAL A 31 7.453 -14.123 -5.522 1.00 0.00 C ATOM 477 CG1 VAL A 31 8.009 -13.270 -6.671 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.255 -13.229 -4.299 1.00 0.00 C ATOM 0 H VAL A 31 5.036 -13.089 -5.684 1.00 0.00 H new ATOM 0 HA VAL A 31 6.369 -15.422 -6.846 1.00 0.00 H new ATOM 0 HB VAL A 31 8.161 -14.910 -5.260 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.924 -12.774 -6.346 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.227 -13.909 -7.526 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.272 -12.520 -6.957 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.200 -12.750 -4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.510 -12.465 -4.523 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.914 -13.833 -3.458 1.00 0.00 H new ATOM 488 N THR A 32 4.419 -15.781 -4.494 1.00 0.00 N ATOM 489 CA THR A 32 3.799 -16.662 -3.497 1.00 0.00 C ATOM 490 C THR A 32 2.563 -17.396 -4.032 1.00 0.00 C ATOM 491 O THR A 32 1.894 -18.071 -3.253 1.00 0.00 O ATOM 492 CB THR A 32 3.492 -15.873 -2.208 1.00 0.00 C ATOM 493 OG1 THR A 32 3.464 -16.747 -1.108 1.00 0.00 O ATOM 494 CG2 THR A 32 2.151 -15.141 -2.252 1.00 0.00 C ATOM 0 H THR A 32 3.768 -15.093 -4.872 1.00 0.00 H new ATOM 0 HA THR A 32 4.519 -17.445 -3.259 1.00 0.00 H new ATOM 0 HB THR A 32 4.284 -15.130 -2.115 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.929 -17.537 -1.332 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.997 -14.606 -1.315 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.151 -14.431 -3.079 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.347 -15.863 -2.394 1.00 0.00 H new