USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 Set 1.1: A 26 HIS : no HD1:sc= -0.0645 K(o=-0.92,f=-1.9) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.86 K(o=-0.92,f=-1.7) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.107 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 180:sc= 0 USER MOD Single : A 27 TYR OH : rot -106:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 8.822 -4.918 7.339 1.00 0.00 N ATOM 49 CA LYS A 4 7.710 -4.008 7.643 1.00 0.00 C ATOM 50 C LYS A 4 7.231 -3.200 6.420 1.00 0.00 C ATOM 51 O LYS A 4 8.024 -2.955 5.507 1.00 0.00 O ATOM 52 CB LYS A 4 8.099 -3.098 8.839 1.00 0.00 C ATOM 53 CG LYS A 4 9.459 -2.362 8.777 1.00 0.00 C ATOM 54 CD LYS A 4 9.632 -1.506 7.515 1.00 0.00 C ATOM 55 CE LYS A 4 10.663 -0.383 7.599 1.00 0.00 C ATOM 56 NZ LYS A 4 12.037 -0.881 7.365 1.00 0.00 N ATOM 0 HA LYS A 4 6.849 -4.614 7.927 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.318 -2.347 8.956 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.091 -3.710 9.741 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.559 -1.725 9.656 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.263 -3.096 8.822 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.908 -2.163 6.690 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.667 -1.067 7.264 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.425 0.385 6.864 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.609 0.088 8.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.709 -0.090 7.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.274 -1.596 8.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.095 -1.308 6.418 1.00 0.00 H new ATOM 70 N PRO A 5 5.962 -2.759 6.372 1.00 0.00 N ATOM 71 CA PRO A 5 5.474 -1.987 5.243 1.00 0.00 C ATOM 72 C PRO A 5 6.077 -0.579 5.188 1.00 0.00 C ATOM 73 O PRO A 5 6.661 -0.106 6.165 1.00 0.00 O ATOM 74 CB PRO A 5 3.950 -2.007 5.346 1.00 0.00 C ATOM 75 CG PRO A 5 3.652 -2.299 6.815 1.00 0.00 C ATOM 76 CD PRO A 5 4.930 -2.925 7.378 1.00 0.00 C ATOM 0 HA PRO A 5 5.788 -2.425 4.296 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.522 -1.053 5.040 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.521 -2.771 4.698 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.394 -1.386 7.351 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.806 -2.978 6.916 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.219 -2.440 8.310 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.776 -3.981 7.602 1.00 0.00 H new ATOM 84 N GLU A 6 5.932 0.087 4.044 1.00 0.00 N ATOM 85 CA GLU A 6 6.427 1.449 3.863 1.00 0.00 C ATOM 86 C GLU A 6 5.838 2.396 4.912 1.00 0.00 C ATOM 87 O GLU A 6 4.694 2.234 5.344 1.00 0.00 O ATOM 88 CB GLU A 6 6.089 1.965 2.456 1.00 0.00 C ATOM 89 CG GLU A 6 7.170 2.926 1.925 1.00 0.00 C ATOM 90 CD GLU A 6 8.307 2.195 1.210 1.00 0.00 C ATOM 91 OE1 GLU A 6 8.010 1.629 0.127 1.00 0.00 O ATOM 92 OE2 GLU A 6 9.451 2.241 1.727 1.00 0.00 O ATOM 0 H GLU A 6 5.471 -0.300 3.221 1.00 0.00 H new ATOM 0 HA GLU A 6 7.510 1.424 3.986 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.986 1.121 1.774 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.127 2.476 2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.712 3.638 1.238 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.579 3.502 2.755 1.00 0.00 H new ATOM 99 N ALA A 7 6.619 3.405 5.299 1.00 0.00 N ATOM 100 CA ALA A 7 6.240 4.367 6.322 1.00 0.00 C ATOM 101 C ALA A 7 6.796 5.746 5.928 1.00 0.00 C ATOM 102 O ALA A 7 7.954 6.054 6.227 1.00 0.00 O ATOM 103 CB ALA A 7 6.709 3.865 7.699 1.00 0.00 C ATOM 0 H ALA A 7 7.543 3.575 4.903 1.00 0.00 H new ATOM 0 HA ALA A 7 5.158 4.473 6.397 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.425 4.586 8.465 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.242 2.904 7.914 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.793 3.749 7.694 1.00 0.00 H new ATOM 109 N PRO A 8 6.027 6.549 5.168 1.00 0.00 N ATOM 110 CA PRO A 8 6.436 7.899 4.807 1.00 0.00 C ATOM 111 C PRO A 8 6.386 8.807 6.050 1.00 0.00 C ATOM 112 O PRO A 8 5.721 8.512 7.040 1.00 0.00 O ATOM 113 CB PRO A 8 5.475 8.337 3.703 1.00 0.00 C ATOM 114 CG PRO A 8 4.243 7.446 3.852 1.00 0.00 C ATOM 115 CD PRO A 8 4.666 6.278 4.736 1.00 0.00 C ATOM 0 HA PRO A 8 7.463 7.954 4.445 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.212 9.390 3.807 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.928 8.218 2.719 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.417 7.996 4.303 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.898 7.093 2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.000 6.182 5.594 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.615 5.339 4.186 1.00 0.00 H new ATOM 123 N GLY A 9 7.086 9.937 5.966 1.00 0.00 N ATOM 124 CA GLY A 9 7.150 10.952 7.010 1.00 0.00 C ATOM 125 C GLY A 9 7.747 12.229 6.436 1.00 0.00 C ATOM 126 O GLY A 9 8.315 12.199 5.352 1.00 0.00 O ATOM 0 H GLY A 9 7.640 10.176 5.144 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.153 11.148 7.404 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.757 10.596 7.843 1.00 0.00 H new ATOM 130 N GLU A 10 7.563 13.356 7.131 1.00 0.00 N ATOM 131 CA GLU A 10 8.008 14.707 6.732 1.00 0.00 C ATOM 132 C GLU A 10 7.190 15.286 5.552 1.00 0.00 C ATOM 133 O GLU A 10 6.894 16.481 5.544 1.00 0.00 O ATOM 134 CB GLU A 10 9.534 14.703 6.476 1.00 0.00 C ATOM 135 CG GLU A 10 10.267 15.997 6.881 1.00 0.00 C ATOM 136 CD GLU A 10 10.893 16.002 8.295 1.00 0.00 C ATOM 137 OE1 GLU A 10 11.486 14.979 8.722 1.00 0.00 O ATOM 138 OE2 GLU A 10 10.827 17.078 8.943 1.00 0.00 O ATOM 0 H GLU A 10 7.078 13.358 8.029 1.00 0.00 H new ATOM 0 HA GLU A 10 7.811 15.390 7.559 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.976 13.868 7.019 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.709 14.521 5.416 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.057 16.188 6.154 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.564 16.827 6.813 1.00 0.00 H new ATOM 145 N ASP A 11 6.723 14.425 4.640 1.00 0.00 N ATOM 146 CA ASP A 11 5.971 14.739 3.417 1.00 0.00 C ATOM 147 C ASP A 11 4.775 13.781 3.198 1.00 0.00 C ATOM 148 O ASP A 11 4.177 13.780 2.124 1.00 0.00 O ATOM 149 CB ASP A 11 6.954 14.727 2.211 1.00 0.00 C ATOM 150 CG ASP A 11 6.914 15.955 1.278 1.00 0.00 C ATOM 151 OD1 ASP A 11 6.243 16.954 1.647 1.00 0.00 O ATOM 152 OD2 ASP A 11 7.616 15.891 0.242 1.00 0.00 O ATOM 0 H ASP A 11 6.870 13.421 4.743 1.00 0.00 H new ATOM 0 HA ASP A 11 5.533 15.732 3.517 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.968 14.626 2.598 1.00 0.00 H new ATOM 0 HB3 ASP A 11 6.751 13.838 1.614 1.00 0.00 H new ATOM 157 N ALA A 12 4.419 12.971 4.205 1.00 0.00 N ATOM 158 CA ALA A 12 3.325 11.992 4.183 1.00 0.00 C ATOM 159 C ALA A 12 1.949 12.677 4.125 1.00 0.00 C ATOM 160 O ALA A 12 1.187 12.680 5.101 1.00 0.00 O ATOM 161 CB ALA A 12 3.454 11.042 5.380 1.00 0.00 C ATOM 0 H ALA A 12 4.910 12.982 5.099 1.00 0.00 H new ATOM 0 HA ALA A 12 3.404 11.399 3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.640 10.318 5.359 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.408 10.517 5.327 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.406 11.615 6.306 1.00 0.00 H new ATOM 167 N SER A 13 1.657 13.292 2.981 1.00 0.00 N ATOM 168 CA SER A 13 0.437 14.036 2.698 1.00 0.00 C ATOM 169 C SER A 13 -0.814 13.129 2.783 1.00 0.00 C ATOM 170 O SER A 13 -0.690 11.899 2.791 1.00 0.00 O ATOM 171 CB SER A 13 0.573 14.729 1.340 1.00 0.00 C ATOM 172 OG SER A 13 -0.052 13.986 0.305 1.00 0.00 O ATOM 0 H SER A 13 2.299 13.283 2.188 1.00 0.00 H new ATOM 0 HA SER A 13 0.296 14.804 3.459 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.129 15.723 1.393 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.629 14.864 1.105 1.00 0.00 H new ATOM 0 HG SER A 13 0.053 14.459 -0.547 1.00 0.00 H new ATOM 178 N PRO A 14 -2.039 13.691 2.757 1.00 0.00 N ATOM 179 CA PRO A 14 -3.250 12.879 2.774 1.00 0.00 C ATOM 180 C PRO A 14 -3.421 12.040 1.501 1.00 0.00 C ATOM 181 O PRO A 14 -4.171 11.068 1.500 1.00 0.00 O ATOM 182 CB PRO A 14 -4.402 13.862 2.985 1.00 0.00 C ATOM 183 CG PRO A 14 -3.876 15.216 2.512 1.00 0.00 C ATOM 184 CD PRO A 14 -2.352 15.096 2.537 1.00 0.00 C ATOM 0 HA PRO A 14 -3.211 12.138 3.572 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.282 13.563 2.416 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.698 13.901 4.033 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.235 15.447 1.509 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.217 16.019 3.165 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.922 15.444 1.598 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.929 15.714 3.329 1.00 0.00 H new ATOM 192 N GLU A 15 -2.697 12.365 0.427 1.00 0.00 N ATOM 193 CA GLU A 15 -2.645 11.532 -0.780 1.00 0.00 C ATOM 194 C GLU A 15 -1.811 10.263 -0.558 1.00 0.00 C ATOM 195 O GLU A 15 -2.121 9.215 -1.120 1.00 0.00 O ATOM 196 CB GLU A 15 -2.084 12.339 -1.970 1.00 0.00 C ATOM 197 CG GLU A 15 -2.992 12.256 -3.215 1.00 0.00 C ATOM 198 CD GLU A 15 -2.248 11.997 -4.531 1.00 0.00 C ATOM 199 OE1 GLU A 15 -1.161 12.584 -4.718 1.00 0.00 O ATOM 200 OE2 GLU A 15 -2.814 11.273 -5.386 1.00 0.00 O ATOM 0 H GLU A 15 -2.131 13.211 0.368 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.665 11.223 -1.010 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.969 13.382 -1.676 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.091 11.967 -2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.723 11.462 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.549 13.189 -3.305 1.00 0.00 H new ATOM 207 N GLU A 16 -0.795 10.323 0.319 1.00 0.00 N ATOM 208 CA GLU A 16 0.047 9.168 0.612 1.00 0.00 C ATOM 209 C GLU A 16 -0.737 8.099 1.371 1.00 0.00 C ATOM 210 O GLU A 16 -0.496 6.914 1.180 1.00 0.00 O ATOM 211 CB GLU A 16 1.299 9.579 1.414 1.00 0.00 C ATOM 212 CG GLU A 16 2.586 9.016 0.790 1.00 0.00 C ATOM 213 CD GLU A 16 3.543 10.105 0.327 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.411 10.510 -0.849 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.410 10.481 1.144 1.00 0.00 O ATOM 0 H GLU A 16 -0.542 11.166 0.835 1.00 0.00 H new ATOM 0 HA GLU A 16 0.372 8.750 -0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.362 10.666 1.458 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.207 9.223 2.440 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.090 8.382 1.519 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.326 8.383 -0.058 1.00 0.00 H new ATOM 222 N LEU A 17 -1.737 8.482 2.172 1.00 0.00 N ATOM 223 CA LEU A 17 -2.612 7.509 2.816 1.00 0.00 C ATOM 224 C LEU A 17 -3.278 6.594 1.781 1.00 0.00 C ATOM 225 O LEU A 17 -3.307 5.384 1.974 1.00 0.00 O ATOM 226 CB LEU A 17 -3.669 8.222 3.675 1.00 0.00 C ATOM 227 CG LEU A 17 -3.833 7.560 5.055 1.00 0.00 C ATOM 228 CD1 LEU A 17 -2.760 8.065 6.031 1.00 0.00 C ATOM 229 CD2 LEU A 17 -5.239 7.845 5.587 1.00 0.00 C ATOM 0 H LEU A 17 -1.956 9.455 2.386 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.002 6.884 3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.386 9.266 3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.626 8.214 3.153 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.703 6.482 4.956 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.894 7.584 7.000 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.771 7.825 5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.852 9.145 6.146 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.360 7.378 6.564 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.382 8.922 5.679 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.978 7.439 4.897 1.00 0.00 H new ATOM 241 N SER A 18 -3.746 7.151 0.657 1.00 0.00 N ATOM 242 CA SER A 18 -4.332 6.386 -0.448 1.00 0.00 C ATOM 243 C SER A 18 -3.318 5.457 -1.134 1.00 0.00 C ATOM 244 O SER A 18 -3.709 4.475 -1.765 1.00 0.00 O ATOM 245 CB SER A 18 -4.957 7.335 -1.481 1.00 0.00 C ATOM 246 OG SER A 18 -5.734 8.340 -0.853 1.00 0.00 O ATOM 0 H SER A 18 -3.728 8.157 0.489 1.00 0.00 H new ATOM 0 HA SER A 18 -5.105 5.752 -0.015 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.170 7.799 -2.075 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.582 6.766 -2.169 1.00 0.00 H new ATOM 0 HG SER A 18 -6.118 8.930 -1.535 1.00 0.00 H new ATOM 252 N ARG A 19 -2.007 5.710 -0.988 1.00 0.00 N ATOM 253 CA ARG A 19 -0.930 4.838 -1.481 1.00 0.00 C ATOM 254 C ARG A 19 -0.766 3.581 -0.625 1.00 0.00 C ATOM 255 O ARG A 19 -0.394 2.524 -1.127 1.00 0.00 O ATOM 256 CB ARG A 19 0.374 5.656 -1.589 1.00 0.00 C ATOM 257 CG ARG A 19 1.427 5.430 -0.483 1.00 0.00 C ATOM 258 CD ARG A 19 2.410 4.299 -0.783 1.00 0.00 C ATOM 259 NE ARG A 19 3.788 4.797 -0.689 1.00 0.00 N ATOM 260 CZ ARG A 19 4.877 4.204 -1.149 1.00 0.00 C ATOM 261 NH1 ARG A 19 4.825 3.033 -1.743 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.045 4.780 -1.016 1.00 0.00 N ATOM 0 H ARG A 19 -1.660 6.544 -0.514 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.195 4.475 -2.474 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.837 5.433 -2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.112 6.714 -1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.986 6.354 -0.334 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.914 5.213 0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.261 3.480 -0.079 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.225 3.900 -1.780 1.00 0.00 H new ATOM 0 HE ARG A 19 3.919 5.693 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.929 2.559 -1.859 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.680 2.598 -2.089 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.117 5.688 -0.557 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.884 4.321 -1.372 1.00 0.00 H new ATOM 276 N TYR A 20 -1.088 3.679 0.678 1.00 0.00 N ATOM 277 CA TYR A 20 -0.959 2.619 1.675 1.00 0.00 C ATOM 278 C TYR A 20 -2.060 1.546 1.539 1.00 0.00 C ATOM 279 O TYR A 20 -2.296 0.754 2.447 1.00 0.00 O ATOM 280 CB TYR A 20 -0.916 3.280 3.064 1.00 0.00 C ATOM 281 CG TYR A 20 -0.507 2.357 4.199 1.00 0.00 C ATOM 282 CD1 TYR A 20 0.829 1.914 4.298 1.00 0.00 C ATOM 283 CD2 TYR A 20 -1.464 1.933 5.145 1.00 0.00 C ATOM 284 CE1 TYR A 20 1.201 1.051 5.352 1.00 0.00 C ATOM 285 CE2 TYR A 20 -1.096 1.063 6.186 1.00 0.00 C ATOM 286 CZ TYR A 20 0.244 0.622 6.288 1.00 0.00 C ATOM 287 OH TYR A 20 0.611 -0.201 7.308 1.00 0.00 O ATOM 0 H TYR A 20 -1.461 4.541 1.075 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.032 2.068 1.517 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.222 4.119 3.030 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.901 3.690 3.286 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.562 2.233 3.572 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.484 2.279 5.069 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.225 0.719 5.439 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.832 0.733 6.904 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.171 -0.401 7.864 1.00 0.00 H new ATOM 297 N TYR A 21 -2.739 1.514 0.397 1.00 0.00 N ATOM 298 CA TYR A 21 -3.862 0.645 0.069 1.00 0.00 C ATOM 299 C TYR A 21 -3.496 -0.292 -1.078 1.00 0.00 C ATOM 300 O TYR A 21 -3.599 -1.511 -0.941 1.00 0.00 O ATOM 301 CB TYR A 21 -5.090 1.498 -0.270 1.00 0.00 C ATOM 302 CG TYR A 21 -5.867 1.983 0.950 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.284 2.904 1.838 1.00 0.00 C ATOM 304 CD2 TYR A 21 -7.174 1.518 1.183 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.997 3.365 2.965 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.897 1.975 2.306 1.00 0.00 C ATOM 307 CZ TYR A 21 -7.309 2.899 3.196 1.00 0.00 C ATOM 308 OH TYR A 21 -8.003 3.338 4.276 1.00 0.00 O ATOM 0 H TYR A 21 -2.503 2.137 -0.375 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.104 0.024 0.932 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.769 2.363 -0.851 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.758 0.917 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.281 3.262 1.656 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.625 0.811 0.502 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.542 4.069 3.646 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.900 1.617 2.484 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.890 2.921 4.287 1.00 0.00 H new ATOM 318 N ALA A 22 -3.004 0.262 -2.194 1.00 0.00 N ATOM 319 CA ALA A 22 -2.566 -0.530 -3.329 1.00 0.00 C ATOM 320 C ALA A 22 -1.379 -1.436 -2.954 1.00 0.00 C ATOM 321 O ALA A 22 -1.352 -2.618 -3.305 1.00 0.00 O ATOM 322 CB ALA A 22 -2.213 0.420 -4.488 1.00 0.00 C ATOM 0 H ALA A 22 -2.903 1.268 -2.326 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.372 -1.193 -3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.882 -0.162 -5.348 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.092 1.003 -4.761 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.414 1.093 -4.176 1.00 0.00 H new ATOM 328 N SER A 23 -0.420 -0.886 -2.192 1.00 0.00 N ATOM 329 CA SER A 23 0.728 -1.642 -1.690 1.00 0.00 C ATOM 330 C SER A 23 0.305 -2.701 -0.673 1.00 0.00 C ATOM 331 O SER A 23 0.829 -3.805 -0.726 1.00 0.00 O ATOM 332 CB SER A 23 1.776 -0.707 -1.077 1.00 0.00 C ATOM 333 OG SER A 23 3.077 -1.148 -1.397 1.00 0.00 O ATOM 0 H SER A 23 -0.423 0.094 -1.910 1.00 0.00 H new ATOM 0 HA SER A 23 1.174 -2.154 -2.543 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.628 0.308 -1.447 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.653 -0.673 0.005 1.00 0.00 H new ATOM 0 HG SER A 23 3.735 -0.540 -1.000 1.00 0.00 H new ATOM 339 N LEU A 24 -0.682 -2.415 0.198 1.00 0.00 N ATOM 340 CA LEU A 24 -1.235 -3.361 1.181 1.00 0.00 C ATOM 341 C LEU A 24 -1.596 -4.699 0.524 1.00 0.00 C ATOM 342 O LEU A 24 -1.220 -5.764 1.008 1.00 0.00 O ATOM 343 CB LEU A 24 -2.411 -2.711 1.954 1.00 0.00 C ATOM 344 CG LEU A 24 -3.832 -3.321 1.795 1.00 0.00 C ATOM 345 CD1 LEU A 24 -3.950 -4.730 2.403 1.00 0.00 C ATOM 346 CD2 LEU A 24 -4.908 -2.426 2.421 1.00 0.00 C ATOM 0 H LEU A 24 -1.126 -1.498 0.237 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.470 -3.596 1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.160 -2.728 3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.465 -1.664 1.656 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.993 -3.393 0.719 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.964 -5.104 2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.245 -5.399 1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.725 -4.686 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.887 -2.887 2.289 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.705 -2.303 3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.898 -1.451 1.935 1.00 0.00 H new ATOM 358 N ARG A 25 -2.297 -4.646 -0.615 1.00 0.00 N ATOM 359 CA ARG A 25 -2.720 -5.842 -1.340 1.00 0.00 C ATOM 360 C ARG A 25 -1.525 -6.584 -1.932 1.00 0.00 C ATOM 361 O ARG A 25 -1.454 -7.811 -1.848 1.00 0.00 O ATOM 362 CB ARG A 25 -3.708 -5.449 -2.435 1.00 0.00 C ATOM 363 CG ARG A 25 -4.484 -6.687 -2.901 1.00 0.00 C ATOM 364 CD ARG A 25 -5.352 -6.357 -4.120 1.00 0.00 C ATOM 365 NE ARG A 25 -4.935 -7.126 -5.307 1.00 0.00 N ATOM 366 CZ ARG A 25 -5.222 -6.852 -6.576 1.00 0.00 C ATOM 367 NH1 ARG A 25 -5.913 -5.787 -6.914 1.00 0.00 N ATOM 368 NH2 ARG A 25 -4.823 -7.661 -7.531 1.00 0.00 N ATOM 0 H ARG A 25 -2.585 -3.773 -1.056 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.209 -6.520 -0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.400 -4.694 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.176 -5.004 -3.276 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.786 -7.486 -3.151 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.113 -7.055 -2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.396 -6.574 -3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.287 -5.290 -4.335 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.366 -7.956 -5.137 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.244 -5.145 -6.194 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.118 -5.603 -7.896 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.292 -8.501 -7.299 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.044 -7.449 -8.504 1.00 0.00 H new ATOM 382 N HIS A 26 -0.581 -5.841 -2.506 1.00 0.00 N ATOM 383 CA HIS A 26 0.669 -6.425 -2.982 1.00 0.00 C ATOM 384 C HIS A 26 1.510 -7.006 -1.825 1.00 0.00 C ATOM 385 O HIS A 26 2.262 -7.951 -2.037 1.00 0.00 O ATOM 386 CB HIS A 26 1.433 -5.414 -3.849 1.00 0.00 C ATOM 387 CG HIS A 26 2.051 -6.044 -5.076 1.00 0.00 C ATOM 388 ND1 HIS A 26 1.432 -6.929 -5.936 1.00 0.00 N ATOM 389 CD2 HIS A 26 3.309 -5.810 -5.565 1.00 0.00 C ATOM 390 CE1 HIS A 26 2.313 -7.245 -6.898 1.00 0.00 C ATOM 391 NE2 HIS A 26 3.463 -6.573 -6.726 1.00 0.00 N ATOM 0 H HIS A 26 -0.659 -4.835 -2.652 1.00 0.00 H new ATOM 0 HA HIS A 26 0.437 -7.277 -3.620 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.753 -4.620 -4.157 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.217 -4.949 -3.251 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.049 -5.154 -5.131 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.123 -7.943 -7.700 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.287 -6.612 -7.325 1.00 0.00 H new ATOM 398 N TYR A 27 1.320 -6.501 -0.597 1.00 0.00 N ATOM 399 CA TYR A 27 1.898 -7.006 0.643 1.00 0.00 C ATOM 400 C TYR A 27 1.215 -8.272 1.168 1.00 0.00 C ATOM 401 O TYR A 27 1.896 -9.145 1.703 1.00 0.00 O ATOM 402 CB TYR A 27 1.859 -5.908 1.719 1.00 0.00 C ATOM 403 CG TYR A 27 3.237 -5.462 2.140 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.144 -6.417 2.630 1.00 0.00 C ATOM 405 CD2 TYR A 27 3.635 -4.121 1.993 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.436 -6.045 3.023 1.00 0.00 C ATOM 407 CE2 TYR A 27 4.946 -3.748 2.339 1.00 0.00 C ATOM 408 CZ TYR A 27 5.844 -4.708 2.869 1.00 0.00 C ATOM 409 OH TYR A 27 7.111 -4.357 3.206 1.00 0.00 O ATOM 0 H TYR A 27 0.726 -5.686 -0.441 1.00 0.00 H new ATOM 0 HA TYR A 27 2.927 -7.283 0.415 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.304 -5.051 1.339 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.318 -6.277 2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.841 -7.451 2.705 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.940 -3.384 1.618 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.112 -6.777 3.440 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.270 -2.727 2.200 1.00 0.00 H new ATOM 0 HH TYR A 27 7.098 -3.852 4.046 1.00 0.00 H new ATOM 419 N LEU A 28 -0.105 -8.404 0.998 1.00 0.00 N ATOM 420 CA LEU A 28 -0.871 -9.608 1.336 1.00 0.00 C ATOM 421 C LEU A 28 -0.265 -10.840 0.649 1.00 0.00 C ATOM 422 O LEU A 28 -0.014 -11.849 1.308 1.00 0.00 O ATOM 423 CB LEU A 28 -2.365 -9.352 1.020 1.00 0.00 C ATOM 424 CG LEU A 28 -3.201 -10.560 0.539 1.00 0.00 C ATOM 425 CD1 LEU A 28 -3.473 -11.550 1.678 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.531 -10.096 -0.072 1.00 0.00 C ATOM 0 H LEU A 28 -0.684 -7.658 0.612 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.813 -9.830 2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.836 -8.950 1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.421 -8.576 0.256 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.615 -11.070 -0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.063 -12.385 1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.527 -11.922 2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.023 -11.047 2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.102 -10.964 -0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.104 -9.549 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.333 -9.446 -0.924 1.00 0.00 H new ATOM 438 N ASN A 29 0.056 -10.738 -0.650 1.00 0.00 N ATOM 439 CA ASN A 29 0.730 -11.818 -1.381 1.00 0.00 C ATOM 440 C ASN A 29 2.240 -11.954 -1.078 1.00 0.00 C ATOM 441 O ASN A 29 2.895 -12.845 -1.615 1.00 0.00 O ATOM 442 CB ASN A 29 0.464 -11.711 -2.896 1.00 0.00 C ATOM 443 CG ASN A 29 1.247 -10.608 -3.588 1.00 0.00 C ATOM 444 OD1 ASN A 29 2.464 -10.591 -3.641 1.00 0.00 O ATOM 445 ND2 ASN A 29 0.568 -9.662 -4.186 1.00 0.00 N ATOM 0 H ASN A 29 -0.142 -9.913 -1.217 1.00 0.00 H new ATOM 0 HA ASN A 29 0.286 -12.741 -1.009 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.708 -12.664 -3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.601 -11.541 -3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.058 -8.922 -4.689 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.451 -9.665 -4.149 1.00 0.00 H new ATOM 452 N LEU A 30 2.777 -11.108 -0.189 1.00 0.00 N ATOM 453 CA LEU A 30 4.188 -11.053 0.183 1.00 0.00 C ATOM 454 C LEU A 30 4.409 -11.635 1.581 1.00 0.00 C ATOM 455 O LEU A 30 5.270 -12.493 1.780 1.00 0.00 O ATOM 456 CB LEU A 30 4.663 -9.587 0.062 1.00 0.00 C ATOM 457 CG LEU A 30 5.991 -9.424 -0.704 1.00 0.00 C ATOM 458 CD1 LEU A 30 5.767 -8.623 -1.989 1.00 0.00 C ATOM 459 CD2 LEU A 30 7.057 -8.731 0.153 1.00 0.00 C ATOM 0 H LEU A 30 2.214 -10.418 0.308 1.00 0.00 H new ATOM 0 HA LEU A 30 4.785 -11.668 -0.490 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.891 -9.005 -0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.777 -9.168 1.062 1.00 0.00 H new ATOM 0 HG LEU A 30 6.350 -10.423 -0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.713 -8.515 -2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.052 -9.146 -2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.377 -7.636 -1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.979 -8.634 -0.421 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.704 -7.741 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.247 -9.324 1.047 1.00 0.00 H new ATOM 471 N VAL A 31 3.587 -11.214 2.550 1.00 0.00 N ATOM 472 CA VAL A 31 3.551 -11.766 3.911 1.00 0.00 C ATOM 473 C VAL A 31 2.985 -13.195 3.927 1.00 0.00 C ATOM 474 O VAL A 31 3.307 -13.963 4.830 1.00 0.00 O ATOM 475 CB VAL A 31 2.780 -10.825 4.869 1.00 0.00 C ATOM 476 CG1 VAL A 31 2.739 -11.347 6.306 1.00 0.00 C ATOM 477 CG2 VAL A 31 3.449 -9.444 4.908 1.00 0.00 C ATOM 0 H VAL A 31 2.912 -10.462 2.407 1.00 0.00 H new ATOM 0 HA VAL A 31 4.577 -11.832 4.273 1.00 0.00 H new ATOM 0 HB VAL A 31 1.763 -10.770 4.481 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.186 -10.647 6.932 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.246 -12.319 6.326 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.756 -11.448 6.686 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.898 -8.792 5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.476 -9.547 5.259 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.449 -9.012 3.907 1.00 0.00 H new