USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 15 CYS SG : rot 90:sc= 0.391 USER MOD Set 1.2: A 18 CYS SG : rot -11:sc= -0.641 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.126 K(o=-0.12,f=-1.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.698 K(o=-0.7,f=-1.6) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.158 13.799 -5.425 1.00 0.00 N ATOM 126 CA PRO A 12 -0.594 13.390 -4.135 1.00 0.00 C ATOM 127 C PRO A 12 -0.745 11.894 -3.884 1.00 0.00 C ATOM 128 O PRO A 12 0.207 11.222 -3.485 1.00 0.00 O ATOM 129 CB PRO A 12 -1.415 14.189 -3.120 1.00 0.00 C ATOM 130 CG PRO A 12 -2.708 14.460 -3.808 1.00 0.00 C ATOM 131 CD PRO A 12 -2.377 14.608 -5.267 1.00 0.00 C ATOM 0 HA PRO A 12 0.478 13.580 -4.080 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.567 13.623 -2.201 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.911 15.116 -2.845 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.413 13.644 -3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.174 15.365 -3.420 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.185 14.244 -5.901 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.205 15.650 -5.536 1.00 0.00 H new ATOM 139 N TYR A 13 -1.946 11.378 -4.119 1.00 0.00 N ATOM 140 CA TYR A 13 -2.223 9.961 -3.916 1.00 0.00 C ATOM 141 C TYR A 13 -1.734 9.135 -5.103 1.00 0.00 C ATOM 142 O TYR A 13 -1.623 9.638 -6.220 1.00 0.00 O ATOM 143 CB TYR A 13 -3.721 9.737 -3.707 1.00 0.00 C ATOM 144 CG TYR A 13 -4.333 10.659 -2.677 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.995 10.554 -1.334 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.250 11.635 -3.048 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.552 11.394 -0.389 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.811 12.481 -2.110 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.460 12.356 -0.782 1.00 0.00 C ATOM 150 OH TYR A 13 -6.016 13.195 0.155 1.00 0.00 O ATOM 0 H TYR A 13 -2.744 11.920 -4.450 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.687 9.636 -3.024 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.237 9.875 -4.657 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.886 8.704 -3.401 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.284 9.803 -1.023 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.529 11.734 -4.087 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.278 11.298 0.651 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.520 13.236 -2.415 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.634 13.815 -0.286 1.00 0.00 H new ATOM 160 N GLY A 14 -1.445 7.862 -4.851 1.00 0.00 N ATOM 161 CA GLY A 14 -0.972 6.986 -5.906 1.00 0.00 C ATOM 162 C GLY A 14 -0.903 5.536 -5.469 1.00 0.00 C ATOM 163 O GLY A 14 -0.980 5.235 -4.277 1.00 0.00 O ATOM 0 H GLY A 14 -1.530 7.422 -3.935 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.633 7.071 -6.768 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.017 7.312 -6.229 1.00 0.00 H new ATOM 167 N CYS A 15 -0.758 4.635 -6.434 1.00 0.00 N ATOM 168 CA CYS A 15 -0.681 3.208 -6.144 1.00 0.00 C ATOM 169 C CYS A 15 0.769 2.731 -6.145 1.00 0.00 C ATOM 170 O CYS A 15 1.558 3.112 -7.009 1.00 0.00 O ATOM 171 CB CYS A 15 -1.492 2.413 -7.169 1.00 0.00 C ATOM 172 SG CYS A 15 -1.763 0.670 -6.712 1.00 0.00 S ATOM 0 H CYS A 15 -0.691 4.868 -7.425 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.100 3.041 -5.152 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.459 2.896 -7.305 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.979 2.450 -8.130 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.862 0.567 -6.025 1.00 0.00 H new ATOM 177 N SER A 16 1.111 1.893 -5.171 1.00 0.00 N ATOM 178 CA SER A 16 2.465 1.366 -5.057 1.00 0.00 C ATOM 179 C SER A 16 2.628 0.100 -5.894 1.00 0.00 C ATOM 180 O SER A 16 3.641 -0.084 -6.568 1.00 0.00 O ATOM 181 CB SER A 16 2.799 1.070 -3.594 1.00 0.00 C ATOM 182 OG SER A 16 4.168 0.739 -3.439 1.00 0.00 O ATOM 0 H SER A 16 0.469 1.565 -4.450 1.00 0.00 H new ATOM 0 HA SER A 16 3.155 2.121 -5.434 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.560 1.939 -2.981 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.180 0.247 -3.236 1.00 0.00 H new ATOM 0 HG SER A 16 4.355 0.556 -2.495 1.00 0.00 H new ATOM 188 N GLN A 17 1.623 -0.767 -5.844 1.00 0.00 N ATOM 189 CA GLN A 17 1.654 -2.016 -6.597 1.00 0.00 C ATOM 190 C GLN A 17 1.923 -1.754 -8.075 1.00 0.00 C ATOM 191 O GLN A 17 2.616 -2.527 -8.737 1.00 0.00 O ATOM 192 CB GLN A 17 0.332 -2.768 -6.432 1.00 0.00 C ATOM 193 CG GLN A 17 0.190 -3.462 -5.087 1.00 0.00 C ATOM 194 CD GLN A 17 -1.201 -4.021 -4.862 1.00 0.00 C ATOM 195 OE1 GLN A 17 -2.108 -3.305 -4.435 1.00 0.00 O ATOM 196 NE2 GLN A 17 -1.377 -5.305 -5.150 1.00 0.00 N ATOM 0 H GLN A 17 0.777 -0.629 -5.291 1.00 0.00 H new ATOM 0 HA GLN A 17 2.464 -2.629 -6.203 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.493 -2.067 -6.559 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.244 -3.510 -7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.917 -4.271 -5.022 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.427 -2.756 -4.291 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.597 -5.860 -5.502 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.292 -5.736 -5.020 1.00 0.00 H new ATOM 205 N CYS A 18 1.371 -0.659 -8.587 1.00 0.00 N ATOM 206 CA CYS A 18 1.550 -0.295 -9.987 1.00 0.00 C ATOM 207 C CYS A 18 1.585 1.221 -10.154 1.00 0.00 C ATOM 208 O CYS A 18 0.875 1.949 -9.461 1.00 0.00 O ATOM 209 CB CYS A 18 0.425 -0.887 -10.838 1.00 0.00 C ATOM 210 SG CYS A 18 -1.243 -0.614 -10.159 1.00 0.00 S ATOM 0 H CYS A 18 0.796 -0.008 -8.053 1.00 0.00 H new ATOM 0 HA CYS A 18 2.503 -0.702 -10.323 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.474 -0.455 -11.837 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.591 -1.959 -10.946 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.148 -0.166 -8.942 1.00 0.00 H new ATOM 215 N ALA A 19 2.416 1.690 -11.079 1.00 0.00 N ATOM 216 CA ALA A 19 2.542 3.119 -11.339 1.00 0.00 C ATOM 217 C ALA A 19 1.187 3.740 -11.660 1.00 0.00 C ATOM 218 O ALA A 19 0.749 3.740 -12.810 1.00 0.00 O ATOM 219 CB ALA A 19 3.520 3.363 -12.479 1.00 0.00 C ATOM 0 H ALA A 19 3.012 1.101 -11.661 1.00 0.00 H new ATOM 0 HA ALA A 19 2.926 3.595 -10.437 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.605 4.434 -12.663 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.498 2.962 -12.212 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.159 2.868 -13.380 1.00 0.00 H new ATOM 225 N LYS A 20 0.527 4.268 -10.635 1.00 0.00 N ATOM 226 CA LYS A 20 -0.779 4.894 -10.807 1.00 0.00 C ATOM 227 C LYS A 20 -0.906 6.137 -9.932 1.00 0.00 C ATOM 228 O LYS A 20 -0.113 6.347 -9.014 1.00 0.00 O ATOM 229 CB LYS A 20 -1.892 3.901 -10.465 1.00 0.00 C ATOM 230 CG LYS A 20 -1.788 2.587 -11.220 1.00 0.00 C ATOM 231 CD LYS A 20 -2.521 2.648 -12.550 1.00 0.00 C ATOM 232 CE LYS A 20 -2.030 1.573 -13.507 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.476 1.828 -14.904 1.00 0.00 N ATOM 0 H LYS A 20 0.875 4.275 -9.676 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.876 5.194 -11.850 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.870 3.698 -9.394 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.856 4.360 -10.682 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.739 2.348 -11.393 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.202 1.783 -10.612 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.591 2.526 -12.383 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.378 3.630 -13.000 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.941 1.529 -13.476 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.398 0.600 -13.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.121 1.073 -15.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.515 1.845 -14.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.104 2.744 -15.225 1.00 0.00 H new ATOM 247 N THR A 21 -1.911 6.958 -10.220 1.00 0.00 N ATOM 248 CA THR A 21 -2.142 8.180 -9.460 1.00 0.00 C ATOM 249 C THR A 21 -3.633 8.435 -9.269 1.00 0.00 C ATOM 250 O THR A 21 -4.462 7.928 -10.026 1.00 0.00 O ATOM 251 CB THR A 21 -1.509 9.401 -10.152 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.978 9.498 -11.502 1.00 0.00 O ATOM 253 CG2 THR A 21 0.009 9.300 -10.144 1.00 0.00 C ATOM 0 H THR A 21 -2.578 6.799 -10.975 1.00 0.00 H new ATOM 0 HA THR A 21 -1.672 8.040 -8.487 1.00 0.00 H new ATOM 0 HB THR A 21 -1.802 10.295 -9.601 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.572 10.278 -11.934 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.434 10.173 -10.638 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.365 9.256 -9.115 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.316 8.398 -10.673 1.00 0.00 H new ATOM 261 N PHE A 22 -3.968 9.224 -8.254 1.00 0.00 N ATOM 262 CA PHE A 22 -5.361 9.546 -7.963 1.00 0.00 C ATOM 263 C PHE A 22 -5.476 10.917 -7.304 1.00 0.00 C ATOM 264 O PHE A 22 -4.583 11.342 -6.570 1.00 0.00 O ATOM 265 CB PHE A 22 -5.975 8.478 -7.056 1.00 0.00 C ATOM 266 CG PHE A 22 -5.824 7.081 -7.587 1.00 0.00 C ATOM 267 CD1 PHE A 22 -4.606 6.426 -7.512 1.00 0.00 C ATOM 268 CD2 PHE A 22 -6.901 6.423 -8.160 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.464 5.141 -8.001 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.765 5.138 -8.649 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.545 4.495 -8.569 1.00 0.00 C ATOM 0 H PHE A 22 -3.295 9.652 -7.619 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.907 9.569 -8.906 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.509 8.537 -6.072 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.035 8.694 -6.920 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.758 6.925 -7.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.857 6.920 -8.225 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.508 4.642 -7.939 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.612 4.637 -9.094 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.437 3.490 -8.949 1.00 0.00 H new ATOM 281 N SER A 23 -6.581 11.605 -7.572 1.00 0.00 N ATOM 282 CA SER A 23 -6.811 12.931 -7.009 1.00 0.00 C ATOM 283 C SER A 23 -7.281 12.831 -5.561 1.00 0.00 C ATOM 284 O SER A 23 -6.942 13.672 -4.727 1.00 0.00 O ATOM 285 CB SER A 23 -7.847 13.689 -7.842 1.00 0.00 C ATOM 286 OG SER A 23 -9.098 13.025 -7.828 1.00 0.00 O ATOM 0 H SER A 23 -7.331 11.267 -8.175 1.00 0.00 H new ATOM 0 HA SER A 23 -5.868 13.477 -7.030 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.964 14.700 -7.451 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.494 13.784 -8.869 1.00 0.00 H new ATOM 0 HG SER A 23 -9.743 13.530 -8.366 1.00 0.00 H new ATOM 292 N LEU A 24 -8.064 11.799 -5.269 1.00 0.00 N ATOM 293 CA LEU A 24 -8.582 11.587 -3.922 1.00 0.00 C ATOM 294 C LEU A 24 -8.224 10.195 -3.413 1.00 0.00 C ATOM 295 O LEU A 24 -8.238 9.223 -4.168 1.00 0.00 O ATOM 296 CB LEU A 24 -10.100 11.775 -3.902 1.00 0.00 C ATOM 297 CG LEU A 24 -10.621 13.094 -4.475 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.105 12.990 -4.789 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.357 14.237 -3.507 1.00 0.00 C ATOM 0 H LEU A 24 -8.355 11.095 -5.948 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.122 12.324 -3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.555 10.955 -4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.443 11.689 -2.871 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.088 13.301 -5.403 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.458 13.938 -5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.268 12.198 -5.520 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.655 12.759 -3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.734 15.168 -3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.863 14.038 -2.562 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.285 14.326 -3.333 1.00 0.00 H new ATOM 311 N LYS A 25 -7.905 10.105 -2.126 1.00 0.00 N ATOM 312 CA LYS A 25 -7.546 8.831 -1.513 1.00 0.00 C ATOM 313 C LYS A 25 -8.634 7.789 -1.750 1.00 0.00 C ATOM 314 O LYS A 25 -8.346 6.652 -2.124 1.00 0.00 O ATOM 315 CB LYS A 25 -7.315 9.012 -0.011 1.00 0.00 C ATOM 316 CG LYS A 25 -8.543 9.499 0.739 1.00 0.00 C ATOM 317 CD LYS A 25 -8.161 10.304 1.970 1.00 0.00 C ATOM 318 CE LYS A 25 -7.622 9.409 3.075 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.897 9.970 4.427 1.00 0.00 N ATOM 0 H LYS A 25 -7.888 10.900 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.624 8.479 -1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.992 8.062 0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.502 9.722 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.155 10.112 0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.152 8.645 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.409 11.046 1.702 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.032 10.849 2.334 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.073 8.420 2.994 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.547 9.281 2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.514 9.331 5.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.446 10.903 4.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.924 10.069 4.560 1.00 0.00 H new ATOM 333 N SER A 26 -9.884 8.184 -1.530 1.00 0.00 N ATOM 334 CA SER A 26 -11.015 7.282 -1.717 1.00 0.00 C ATOM 335 C SER A 26 -10.866 6.486 -3.010 1.00 0.00 C ATOM 336 O SER A 26 -10.949 5.258 -3.007 1.00 0.00 O ATOM 337 CB SER A 26 -12.325 8.071 -1.738 1.00 0.00 C ATOM 338 OG SER A 26 -12.764 8.367 -0.424 1.00 0.00 O ATOM 0 H SER A 26 -10.139 9.122 -1.222 1.00 0.00 H new ATOM 0 HA SER A 26 -11.034 6.583 -0.881 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.186 8.997 -2.296 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.091 7.497 -2.260 1.00 0.00 H new ATOM 0 HG SER A 26 -13.602 8.873 -0.465 1.00 0.00 H new ATOM 344 N GLN A 27 -10.647 7.195 -4.113 1.00 0.00 N ATOM 345 CA GLN A 27 -10.488 6.554 -5.413 1.00 0.00 C ATOM 346 C GLN A 27 -9.408 5.478 -5.361 1.00 0.00 C ATOM 347 O GLN A 27 -9.611 4.358 -5.831 1.00 0.00 O ATOM 348 CB GLN A 27 -10.137 7.595 -6.478 1.00 0.00 C ATOM 349 CG GLN A 27 -11.274 8.554 -6.789 1.00 0.00 C ATOM 350 CD GLN A 27 -12.584 7.840 -7.057 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.600 6.715 -7.558 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.692 8.490 -6.723 1.00 0.00 N ATOM 0 H GLN A 27 -10.576 8.212 -4.132 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.434 6.080 -5.675 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.271 8.167 -6.144 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.845 7.081 -7.394 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.404 9.241 -5.953 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.009 9.156 -7.658 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.632 9.421 -6.310 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.603 8.059 -6.879 1.00 0.00 H new ATOM 361 N LEU A 28 -8.261 5.825 -4.788 1.00 0.00 N ATOM 362 CA LEU A 28 -7.148 4.888 -4.676 1.00 0.00 C ATOM 363 C LEU A 28 -7.555 3.654 -3.877 1.00 0.00 C ATOM 364 O LEU A 28 -7.272 2.524 -4.277 1.00 0.00 O ATOM 365 CB LEU A 28 -5.950 5.568 -4.011 1.00 0.00 C ATOM 366 CG LEU A 28 -4.866 4.636 -3.468 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.176 3.900 -4.605 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.853 5.418 -2.644 1.00 0.00 C ATOM 0 H LEU A 28 -8.077 6.748 -4.394 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.867 4.572 -5.681 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.492 6.242 -4.735 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.317 6.184 -3.190 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.340 3.899 -2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.408 3.242 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.909 3.308 -5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.716 4.622 -5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.089 4.738 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.385 6.178 -3.269 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.359 5.898 -1.806 1.00 0.00 H new ATOM 380 N ILE A 29 -8.221 3.877 -2.750 1.00 0.00 N ATOM 381 CA ILE A 29 -8.669 2.783 -1.898 1.00 0.00 C ATOM 382 C ILE A 29 -9.435 1.738 -2.703 1.00 0.00 C ATOM 383 O ILE A 29 -9.152 0.543 -2.617 1.00 0.00 O ATOM 384 CB ILE A 29 -9.565 3.291 -0.753 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.776 4.227 0.165 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.132 2.120 0.036 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.645 4.993 1.138 1.00 0.00 C ATOM 0 H ILE A 29 -8.463 4.806 -2.405 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.775 2.327 -1.473 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.396 3.850 -1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.046 3.643 0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.217 4.936 -0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.763 2.496 0.842 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.725 1.489 -0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.314 1.536 0.458 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.019 5.636 1.757 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.359 5.604 0.585 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.184 4.291 1.774 1.00 0.00 H new ATOM 399 N VAL A 30 -10.405 2.197 -3.487 1.00 0.00 N ATOM 400 CA VAL A 30 -11.210 1.303 -4.310 1.00 0.00 C ATOM 401 C VAL A 30 -10.336 0.497 -5.264 1.00 0.00 C ATOM 402 O VAL A 30 -10.505 -0.714 -5.406 1.00 0.00 O ATOM 403 CB VAL A 30 -12.258 2.083 -5.126 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.050 1.140 -6.019 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.184 2.858 -4.201 1.00 0.00 C ATOM 0 H VAL A 30 -10.652 3.183 -3.569 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.723 0.623 -3.630 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.738 2.797 -5.764 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.785 1.709 -6.588 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.372 0.635 -6.706 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.561 0.400 -5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.918 3.403 -4.794 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.698 2.164 -3.536 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.600 3.563 -3.609 1.00 0.00 H new ATOM 415 N HIS A 31 -9.398 1.178 -5.916 1.00 0.00 N ATOM 416 CA HIS A 31 -8.495 0.525 -6.857 1.00 0.00 C ATOM 417 C HIS A 31 -7.766 -0.638 -6.192 1.00 0.00 C ATOM 418 O HIS A 31 -7.758 -1.755 -6.710 1.00 0.00 O ATOM 419 CB HIS A 31 -7.482 1.531 -7.405 1.00 0.00 C ATOM 420 CG HIS A 31 -6.372 0.898 -8.187 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.490 0.554 -9.517 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.118 0.548 -7.819 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.356 0.018 -9.933 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.507 0.004 -8.922 1.00 0.00 N ATOM 0 H HIS A 31 -9.244 2.181 -5.810 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.090 0.133 -7.682 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.002 2.247 -8.042 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.055 2.094 -6.575 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.679 0.673 -6.840 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.158 -0.346 -10.930 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.552 -0.353 -8.955 1.00 0.00 H new ATOM 432 N GLN A 32 -7.154 -0.368 -5.043 1.00 0.00 N ATOM 433 CA GLN A 32 -6.421 -1.392 -4.309 1.00 0.00 C ATOM 434 C GLN A 32 -7.214 -2.694 -4.253 1.00 0.00 C ATOM 435 O GLN A 32 -6.638 -3.782 -4.214 1.00 0.00 O ATOM 436 CB GLN A 32 -6.110 -0.910 -2.892 1.00 0.00 C ATOM 437 CG GLN A 32 -5.072 0.199 -2.841 1.00 0.00 C ATOM 438 CD GLN A 32 -4.436 0.341 -1.472 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.558 -0.438 -1.098 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.876 1.339 -0.715 1.00 0.00 N ATOM 0 H GLN A 32 -7.152 0.551 -4.601 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.485 -1.580 -4.835 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.030 -0.557 -2.427 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.757 -1.754 -2.299 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.295 -0.001 -3.579 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.541 1.143 -3.119 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.605 1.961 -1.064 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.485 1.484 0.216 1.00 0.00 H new ATOM 449 N ARG A 33 -8.537 -2.576 -4.250 1.00 0.00 N ATOM 450 CA ARG A 33 -9.409 -3.743 -4.198 1.00 0.00 C ATOM 451 C ARG A 33 -9.608 -4.336 -5.590 1.00 0.00 C ATOM 452 O ARG A 33 -10.712 -4.746 -5.948 1.00 0.00 O ATOM 453 CB ARG A 33 -10.763 -3.368 -3.592 1.00 0.00 C ATOM 454 CG ARG A 33 -10.675 -2.889 -2.153 1.00 0.00 C ATOM 455 CD ARG A 33 -12.004 -2.331 -1.669 1.00 0.00 C ATOM 456 NE ARG A 33 -12.901 -3.384 -1.200 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.022 -3.149 -0.527 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.381 -1.904 -0.245 1.00 0.00 N ATOM 459 NH2 ARG A 33 -14.786 -4.160 -0.134 1.00 0.00 N ATOM 0 H ARG A 33 -9.029 -1.683 -4.283 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.932 -4.494 -3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.219 -2.586 -4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.424 -4.233 -3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.371 -3.716 -1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.905 -2.122 -2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.826 -1.620 -0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.483 -1.781 -2.479 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.653 -4.353 -1.400 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.796 -1.124 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.242 -1.726 0.272 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.513 -5.119 -0.349 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -15.646 -3.978 0.383 1.00 0.00 H new