USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 217 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 10 CYS SG : rot 139:sc= 1.81! USER MOD Set 1.2: A 13 CYS SG : rot -40:sc= 0.378 USER MOD Set 1.3: A 17 MET CE :methyl -128:sc= -0.531 (180deg=-0.932) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.165 K(o=-0.78,f=-2.8) USER MOD Set 1.5: A 30 CYS SG : rot 125:sc= -2.6! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -93:sc= 0.0587 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 25 GLN : amide:sc= 0.391 X(o=0.39,f=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 3.269 -11.401 -0.506 1.00 0.00 N ATOM 101 CA LEU A 7 2.053 -10.672 -0.187 1.00 0.00 C ATOM 102 C LEU A 7 1.628 -9.823 -1.376 1.00 0.00 C ATOM 103 O LEU A 7 2.151 -9.980 -2.480 1.00 0.00 O ATOM 104 CB LEU A 7 2.256 -9.775 1.042 1.00 0.00 C ATOM 105 CG LEU A 7 2.025 -10.430 2.415 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.740 -11.921 2.297 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.220 -10.191 3.320 1.00 0.00 C ATOM 0 HA LEU A 7 1.272 -11.398 0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.274 -9.386 1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.586 -8.920 0.955 1.00 0.00 H new ATOM 0 HG LEU A 7 1.143 -9.964 2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.583 -12.341 3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.845 -12.074 1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.587 -12.417 1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.043 -10.660 4.288 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.112 -10.622 2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.364 -9.119 3.457 1.00 0.00 H new ATOM 119 N TYR A 8 0.693 -8.920 -1.141 1.00 0.00 N ATOM 120 CA TYR A 8 0.197 -8.034 -2.184 1.00 0.00 C ATOM 121 C TYR A 8 0.472 -6.595 -1.785 1.00 0.00 C ATOM 122 O TYR A 8 0.256 -6.218 -0.634 1.00 0.00 O ATOM 123 CB TYR A 8 -1.303 -8.246 -2.395 1.00 0.00 C ATOM 124 CG TYR A 8 -1.763 -9.644 -2.061 1.00 0.00 C ATOM 125 CD1 TYR A 8 -2.040 -9.993 -0.750 1.00 0.00 C ATOM 126 CD2 TYR A 8 -1.891 -10.615 -3.041 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.427 -11.270 -0.420 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.288 -11.898 -2.722 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.553 -12.222 -1.408 1.00 0.00 C ATOM 130 OH TYR A 8 -2.940 -13.503 -1.083 1.00 0.00 O ATOM 0 H TYR A 8 0.257 -8.779 -0.230 1.00 0.00 H new ATOM 0 HA TYR A 8 0.708 -8.257 -3.121 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.853 -7.534 -1.780 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.551 -8.028 -3.434 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.950 -9.248 0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.677 -10.364 -4.070 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.631 -11.526 0.609 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.390 -12.643 -3.497 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.981 -14.049 -1.896 1.00 0.00 H new ATOM 140 N LEU A 9 1.069 -5.843 -2.690 1.00 0.00 N ATOM 141 CA LEU A 9 1.505 -4.489 -2.386 1.00 0.00 C ATOM 142 C LEU A 9 0.444 -3.461 -2.753 1.00 0.00 C ATOM 143 O LEU A 9 -0.200 -3.561 -3.802 1.00 0.00 O ATOM 144 CB LEU A 9 2.808 -4.187 -3.135 1.00 0.00 C ATOM 145 CG LEU A 9 3.523 -2.897 -2.721 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.852 -2.917 -1.238 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.790 -2.714 -3.537 1.00 0.00 C ATOM 0 H LEU A 9 1.264 -6.146 -3.644 1.00 0.00 H new ATOM 0 HA LEU A 9 1.673 -4.422 -1.311 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.492 -5.023 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.590 -4.135 -4.202 1.00 0.00 H new ATOM 0 HG LEU A 9 2.855 -2.057 -2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.359 -1.992 -0.965 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.931 -3.009 -0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.502 -3.765 -1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.289 -1.794 -3.233 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.456 -3.560 -3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.536 -2.657 -4.595 1.00 0.00 H new ATOM 159 N CYS A 10 0.366 -2.406 -1.944 1.00 0.00 N ATOM 160 CA CYS A 10 -0.478 -1.274 -2.231 1.00 0.00 C ATOM 161 C CYS A 10 0.195 -0.429 -3.311 1.00 0.00 C ATOM 162 O CYS A 10 1.266 -0.773 -3.818 1.00 0.00 O ATOM 163 CB CYS A 10 -0.715 -0.472 -0.930 1.00 0.00 C ATOM 164 SG CYS A 10 -1.553 1.142 -1.111 1.00 0.00 S ATOM 0 H CYS A 10 0.891 -2.323 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.452 -1.593 -2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.304 -1.089 -0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.250 -0.304 -0.452 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.415 1.294 -0.150 1.00 0.00 H new ATOM 169 N GLU A 11 -0.422 0.667 -3.631 1.00 0.00 N ATOM 170 CA GLU A 11 0.084 1.570 -4.649 1.00 0.00 C ATOM 171 C GLU A 11 0.085 3.004 -4.146 1.00 0.00 C ATOM 172 O GLU A 11 0.548 3.912 -4.836 1.00 0.00 O ATOM 173 CB GLU A 11 -0.770 1.471 -5.910 1.00 0.00 C ATOM 174 CG GLU A 11 -0.321 0.380 -6.862 1.00 0.00 C ATOM 175 CD GLU A 11 0.093 0.926 -8.208 1.00 0.00 C ATOM 176 OE1 GLU A 11 1.089 1.680 -8.267 1.00 0.00 O ATOM 177 OE2 GLU A 11 -0.577 0.607 -9.213 1.00 0.00 O ATOM 0 H GLU A 11 -1.294 0.972 -3.199 1.00 0.00 H new ATOM 0 HA GLU A 11 1.109 1.280 -4.882 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.806 1.289 -5.624 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.747 2.428 -6.431 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.515 -0.163 -6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.131 -0.337 -6.997 1.00 0.00 H new ATOM 184 N PHE A 12 -0.505 3.212 -2.979 1.00 0.00 N ATOM 185 CA PHE A 12 -0.648 4.550 -2.430 1.00 0.00 C ATOM 186 C PHE A 12 0.190 4.719 -1.167 1.00 0.00 C ATOM 187 O PHE A 12 0.862 5.738 -0.996 1.00 0.00 O ATOM 188 CB PHE A 12 -2.119 4.851 -2.145 1.00 0.00 C ATOM 189 CG PHE A 12 -3.006 4.652 -3.344 1.00 0.00 C ATOM 190 CD1 PHE A 12 -3.043 5.596 -4.358 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.797 3.517 -3.461 1.00 0.00 C ATOM 192 CE1 PHE A 12 -3.851 5.414 -5.464 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.606 3.332 -4.564 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.632 4.281 -5.566 1.00 0.00 C ATOM 0 H PHE A 12 -0.892 2.471 -2.395 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.282 5.262 -3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.464 4.209 -1.335 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.212 5.880 -1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.433 6.484 -4.283 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.779 2.771 -2.681 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.871 6.157 -6.247 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.218 2.446 -4.643 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.264 4.137 -6.430 1.00 0.00 H new ATOM 204 N CYS A 13 0.224 3.690 -0.325 1.00 0.00 N ATOM 205 CA CYS A 13 1.072 3.723 0.860 1.00 0.00 C ATOM 206 C CYS A 13 2.150 2.649 0.779 1.00 0.00 C ATOM 207 O CYS A 13 3.145 2.703 1.501 1.00 0.00 O ATOM 208 CB CYS A 13 0.242 3.576 2.144 1.00 0.00 C ATOM 209 SG CYS A 13 -0.497 1.930 2.410 1.00 0.00 S ATOM 0 H CYS A 13 -0.319 2.834 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 13 1.562 4.696 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.878 3.813 2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.558 4.317 2.127 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.939 1.465 1.279 1.00 0.00 H new ATOM 214 N LEU A 14 1.972 1.724 -0.161 1.00 0.00 N ATOM 215 CA LEU A 14 2.941 0.663 -0.419 1.00 0.00 C ATOM 216 C LEU A 14 3.196 -0.188 0.822 1.00 0.00 C ATOM 217 O LEU A 14 4.326 -0.287 1.308 1.00 0.00 O ATOM 218 CB LEU A 14 4.254 1.245 -0.948 1.00 0.00 C ATOM 219 CG LEU A 14 4.131 2.016 -2.261 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.197 3.095 -2.343 1.00 0.00 C ATOM 221 CD2 LEU A 14 4.234 1.066 -3.445 1.00 0.00 C ATOM 0 H LEU A 14 1.151 1.689 -0.766 1.00 0.00 H new ATOM 0 HA LEU A 14 2.513 0.012 -1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.672 1.909 -0.191 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.966 0.431 -1.086 1.00 0.00 H new ATOM 0 HG LEU A 14 3.154 2.498 -2.292 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.096 3.635 -3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.077 3.789 -1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.184 2.636 -2.292 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.145 1.630 -4.373 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.198 0.558 -3.421 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.433 0.328 -3.390 1.00 0.00 H new ATOM 233 N LYS A 15 2.164 -0.901 1.240 1.00 0.00 N ATOM 234 CA LYS A 15 2.282 -1.883 2.303 1.00 0.00 C ATOM 235 C LYS A 15 1.856 -3.240 1.764 1.00 0.00 C ATOM 236 O LYS A 15 1.223 -3.313 0.711 1.00 0.00 O ATOM 237 CB LYS A 15 1.416 -1.493 3.503 1.00 0.00 C ATOM 238 CG LYS A 15 2.074 -0.482 4.426 1.00 0.00 C ATOM 239 CD LYS A 15 2.311 -1.062 5.813 1.00 0.00 C ATOM 240 CE LYS A 15 1.009 -1.227 6.583 1.00 0.00 C ATOM 241 NZ LYS A 15 0.734 -2.650 6.914 1.00 0.00 N ATOM 0 H LYS A 15 1.224 -0.816 0.853 1.00 0.00 H new ATOM 0 HA LYS A 15 3.317 -1.927 2.641 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.473 -1.082 3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.175 -2.390 4.073 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.024 -0.161 3.998 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.444 0.404 4.504 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.806 -2.029 5.724 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.983 -0.410 6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.055 -0.643 7.502 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.185 -0.826 5.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.162 -2.718 7.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.664 -3.203 6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.507 -3.026 7.500 1.00 0.00 H new ATOM 255 N TYR A 16 2.254 -4.303 2.435 1.00 0.00 N ATOM 256 CA TYR A 16 1.956 -5.648 1.971 1.00 0.00 C ATOM 257 C TYR A 16 0.784 -6.244 2.744 1.00 0.00 C ATOM 258 O TYR A 16 0.798 -6.292 3.974 1.00 0.00 O ATOM 259 CB TYR A 16 3.186 -6.542 2.109 1.00 0.00 C ATOM 260 CG TYR A 16 4.295 -6.210 1.133 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.203 -6.573 -0.207 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.439 -5.544 1.553 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.224 -6.281 -1.096 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.456 -5.246 0.671 1.00 0.00 C ATOM 265 CZ TYR A 16 6.346 -5.618 -0.649 1.00 0.00 C ATOM 266 OH TYR A 16 7.371 -5.335 -1.524 1.00 0.00 O ATOM 0 H TYR A 16 2.785 -4.264 3.305 1.00 0.00 H new ATOM 0 HA TYR A 16 1.678 -5.589 0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.572 -6.459 3.125 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.887 -7.580 1.965 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.323 -7.090 -0.559 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.534 -5.254 2.589 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.141 -6.571 -2.133 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.336 -4.722 1.015 1.00 0.00 H new ATOM 0 HH TYR A 16 8.086 -4.863 -1.048 1.00 0.00 H new ATOM 276 N MET A 17 -0.227 -6.698 2.020 1.00 0.00 N ATOM 277 CA MET A 17 -1.406 -7.292 2.643 1.00 0.00 C ATOM 278 C MET A 17 -1.247 -8.799 2.736 1.00 0.00 C ATOM 279 O MET A 17 -0.693 -9.419 1.833 1.00 0.00 O ATOM 280 CB MET A 17 -2.674 -6.970 1.854 1.00 0.00 C ATOM 281 CG MET A 17 -2.838 -5.506 1.490 1.00 0.00 C ATOM 282 SD MET A 17 -2.348 -4.378 2.810 1.00 0.00 S ATOM 283 CE MET A 17 -1.798 -2.967 1.857 1.00 0.00 C ATOM 0 H MET A 17 -0.258 -6.668 1.001 1.00 0.00 H new ATOM 0 HA MET A 17 -1.499 -6.867 3.642 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.676 -7.561 0.938 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.539 -7.285 2.438 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.245 -5.292 0.601 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.880 -5.319 1.231 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.798 -2.677 2.180 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.776 -3.229 0.799 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.485 -2.134 2.010 1.00 0.00 H new ATOM 293 N LYS A 18 -1.735 -9.382 3.816 1.00 0.00 N ATOM 294 CA LYS A 18 -1.606 -10.816 4.034 1.00 0.00 C ATOM 295 C LYS A 18 -2.726 -11.584 3.344 1.00 0.00 C ATOM 296 O LYS A 18 -2.551 -12.740 2.964 1.00 0.00 O ATOM 297 CB LYS A 18 -1.600 -11.123 5.531 1.00 0.00 C ATOM 298 CG LYS A 18 -0.227 -10.989 6.166 1.00 0.00 C ATOM 299 CD LYS A 18 -0.057 -9.642 6.849 1.00 0.00 C ATOM 300 CE LYS A 18 0.989 -8.789 6.150 1.00 0.00 C ATOM 301 NZ LYS A 18 2.045 -8.324 7.086 1.00 0.00 N ATOM 0 H LYS A 18 -2.226 -8.885 4.559 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.660 -11.139 3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.293 -10.450 6.036 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.968 -12.137 5.688 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.082 -11.788 6.894 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.541 -11.110 5.402 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.011 -9.115 6.858 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.232 -9.794 7.889 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.446 -9.364 5.345 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.506 -7.926 5.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.738 -7.746 6.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.613 -7.754 7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.524 -9.146 7.505 1.00 0.00 H new ATOM 315 N SER A 19 -3.856 -10.925 3.134 1.00 0.00 N ATOM 316 CA SER A 19 -4.971 -11.540 2.435 1.00 0.00 C ATOM 317 C SER A 19 -5.389 -10.675 1.250 1.00 0.00 C ATOM 318 O SER A 19 -5.272 -9.446 1.296 1.00 0.00 O ATOM 319 CB SER A 19 -6.153 -11.759 3.387 1.00 0.00 C ATOM 320 OG SER A 19 -5.708 -12.177 4.669 1.00 0.00 O ATOM 0 H SER A 19 -4.023 -9.966 3.438 1.00 0.00 H new ATOM 0 HA SER A 19 -4.653 -12.513 2.062 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.724 -10.835 3.481 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.825 -12.509 2.970 1.00 0.00 H new ATOM 0 HG SER A 19 -6.481 -12.308 5.257 1.00 0.00 H new ATOM 326 N ARG A 20 -5.787 -11.319 0.160 1.00 0.00 N ATOM 327 CA ARG A 20 -6.127 -10.609 -1.067 1.00 0.00 C ATOM 328 C ARG A 20 -7.368 -9.744 -0.883 1.00 0.00 C ATOM 329 O ARG A 20 -7.443 -8.641 -1.420 1.00 0.00 O ATOM 330 CB ARG A 20 -6.340 -11.593 -2.215 1.00 0.00 C ATOM 331 CG ARG A 20 -5.922 -11.036 -3.564 1.00 0.00 C ATOM 332 CD ARG A 20 -6.230 -12.005 -4.690 1.00 0.00 C ATOM 333 NE ARG A 20 -7.583 -11.820 -5.209 1.00 0.00 N ATOM 334 CZ ARG A 20 -7.858 -11.442 -6.459 1.00 0.00 C ATOM 335 NH1 ARG A 20 -6.880 -11.109 -7.291 1.00 0.00 N ATOM 336 NH2 ARG A 20 -9.118 -11.373 -6.864 1.00 0.00 N ATOM 0 H ARG A 20 -5.882 -12.333 0.100 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.290 -9.954 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.776 -12.504 -2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.393 -11.873 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.438 -10.093 -3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.854 -10.818 -3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.509 -11.867 -5.496 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.115 -13.028 -4.331 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.365 -11.990 -4.577 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.910 -11.141 -6.977 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.098 -10.821 -8.245 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.874 -11.608 -6.221 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.332 -11.084 -7.819 1.00 0.00 H new ATOM 350 N THR A 21 -8.313 -10.226 -0.086 1.00 0.00 N ATOM 351 CA THR A 21 -9.536 -9.479 0.194 1.00 0.00 C ATOM 352 C THR A 21 -9.220 -8.153 0.872 1.00 0.00 C ATOM 353 O THR A 21 -9.863 -7.133 0.608 1.00 0.00 O ATOM 354 CB THR A 21 -10.471 -10.290 1.098 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.692 -11.101 1.986 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.388 -11.171 0.266 1.00 0.00 C ATOM 0 H THR A 21 -8.257 -11.132 0.379 1.00 0.00 H new ATOM 0 HA THR A 21 -10.028 -9.287 -0.760 1.00 0.00 H new ATOM 0 HB THR A 21 -11.086 -9.601 1.677 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.562 -11.988 1.590 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.044 -11.739 0.926 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.990 -10.548 -0.395 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.789 -11.859 -0.330 1.00 0.00 H new ATOM 364 N ILE A 22 -8.183 -8.167 1.701 1.00 0.00 N ATOM 365 CA ILE A 22 -7.718 -6.967 2.366 1.00 0.00 C ATOM 366 C ILE A 22 -7.160 -5.989 1.338 1.00 0.00 C ATOM 367 O ILE A 22 -7.570 -4.836 1.286 1.00 0.00 O ATOM 368 CB ILE A 22 -6.632 -7.303 3.414 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.258 -8.000 4.621 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.891 -6.050 3.850 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.274 -8.828 5.417 1.00 0.00 C ATOM 0 H ILE A 22 -7.648 -9.006 1.927 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.563 -6.510 2.881 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.911 -7.979 2.953 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.701 -7.249 5.275 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.069 -8.643 4.279 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.133 -6.314 4.587 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.412 -5.591 2.985 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.596 -5.345 4.291 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.787 -9.294 6.258 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.849 -9.602 4.778 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.476 -8.186 5.789 1.00 0.00 H new ATOM 382 N LEU A 23 -6.272 -6.485 0.480 1.00 0.00 N ATOM 383 CA LEU A 23 -5.678 -5.669 -0.578 1.00 0.00 C ATOM 384 C LEU A 23 -6.751 -5.088 -1.499 1.00 0.00 C ATOM 385 O LEU A 23 -6.684 -3.918 -1.880 1.00 0.00 O ATOM 386 CB LEU A 23 -4.687 -6.508 -1.395 1.00 0.00 C ATOM 387 CG LEU A 23 -3.494 -5.752 -2.002 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.564 -5.776 -3.514 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.421 -4.319 -1.504 1.00 0.00 C ATOM 0 H LEU A 23 -5.946 -7.451 0.496 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.149 -4.840 -0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.300 -7.300 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.234 -6.991 -2.205 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.587 -6.263 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.712 -5.236 -3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.543 -6.808 -3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.488 -5.301 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.564 -3.820 -1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.335 -3.792 -1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.311 -4.316 -0.420 1.00 0.00 H new ATOM 401 N GLN A 24 -7.729 -5.913 -1.857 1.00 0.00 N ATOM 402 CA GLN A 24 -8.802 -5.490 -2.745 1.00 0.00 C ATOM 403 C GLN A 24 -9.548 -4.292 -2.162 1.00 0.00 C ATOM 404 O GLN A 24 -9.700 -3.267 -2.820 1.00 0.00 O ATOM 405 CB GLN A 24 -9.776 -6.645 -2.996 1.00 0.00 C ATOM 406 CG GLN A 24 -9.280 -7.637 -4.036 1.00 0.00 C ATOM 407 CD GLN A 24 -10.371 -8.567 -4.528 1.00 0.00 C ATOM 408 OE1 GLN A 24 -10.993 -9.290 -3.746 1.00 0.00 O ATOM 409 NE2 GLN A 24 -10.610 -8.560 -5.831 1.00 0.00 N ATOM 0 H GLN A 24 -7.799 -6.881 -1.544 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.358 -5.192 -3.695 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.954 -7.171 -2.058 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.734 -6.239 -3.320 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.865 -7.091 -4.883 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.470 -8.228 -3.610 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.073 -7.947 -6.445 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.331 -9.168 -6.221 1.00 0.00 H new ATOM 418 N GLN A 25 -9.955 -4.406 -0.904 1.00 0.00 N ATOM 419 CA GLN A 25 -10.658 -3.319 -0.228 1.00 0.00 C ATOM 420 C GLN A 25 -9.724 -2.145 0.048 1.00 0.00 C ATOM 421 O GLN A 25 -10.137 -0.984 0.006 1.00 0.00 O ATOM 422 CB GLN A 25 -11.260 -3.816 1.082 1.00 0.00 C ATOM 423 CG GLN A 25 -12.565 -4.563 0.900 1.00 0.00 C ATOM 424 CD GLN A 25 -12.955 -5.348 2.132 1.00 0.00 C ATOM 425 OE1 GLN A 25 -13.952 -5.042 2.787 1.00 0.00 O ATOM 426 NE2 GLN A 25 -12.173 -6.364 2.454 1.00 0.00 N ATOM 0 H GLN A 25 -9.812 -5.238 -0.331 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.456 -2.976 -0.887 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.542 -4.469 1.578 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.426 -2.965 1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -13.356 -3.853 0.659 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.477 -5.242 0.052 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.357 -6.581 1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.386 -6.931 3.275 1.00 0.00 H new ATOM 435 N HIS A 26 -8.478 -2.462 0.376 1.00 0.00 N ATOM 436 CA HIS A 26 -7.484 -1.453 0.716 1.00 0.00 C ATOM 437 C HIS A 26 -7.270 -0.480 -0.440 1.00 0.00 C ATOM 438 O HIS A 26 -7.109 0.722 -0.230 1.00 0.00 O ATOM 439 CB HIS A 26 -6.152 -2.120 1.089 1.00 0.00 C ATOM 440 CG HIS A 26 -5.104 -1.145 1.518 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.853 -0.809 2.839 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.285 -0.360 0.768 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.920 0.159 2.843 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.560 0.447 1.614 1.00 0.00 N ATOM 0 H HIS A 26 -8.130 -3.420 0.414 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.857 -0.892 1.573 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.324 -2.835 1.893 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.784 -2.685 0.233 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.296 -1.222 3.660 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.215 -0.369 -0.310 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.524 0.632 3.730 1.00 0.00 H new ATOM 452 N MET A 27 -7.228 -1.007 -1.654 1.00 0.00 N ATOM 453 CA MET A 27 -6.956 -0.190 -2.829 1.00 0.00 C ATOM 454 C MET A 27 -8.088 0.798 -3.091 1.00 0.00 C ATOM 455 O MET A 27 -7.874 1.855 -3.685 1.00 0.00 O ATOM 456 CB MET A 27 -6.719 -1.078 -4.049 1.00 0.00 C ATOM 457 CG MET A 27 -5.289 -1.578 -4.148 1.00 0.00 C ATOM 458 SD MET A 27 -4.879 -2.184 -5.797 1.00 0.00 S ATOM 459 CE MET A 27 -3.088 -2.229 -5.697 1.00 0.00 C ATOM 0 H MET A 27 -7.379 -1.996 -1.852 1.00 0.00 H new ATOM 0 HA MET A 27 -6.052 0.388 -2.637 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.395 -1.932 -4.007 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.967 -0.520 -4.952 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.607 -0.771 -3.881 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.136 -2.377 -3.423 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.680 -2.584 -6.643 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.710 -1.228 -5.492 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.785 -2.902 -4.895 1.00 0.00 H new ATOM 469 N LYS A 28 -9.260 0.513 -2.538 1.00 0.00 N ATOM 470 CA LYS A 28 -10.391 1.432 -2.634 1.00 0.00 C ATOM 471 C LYS A 28 -10.537 2.223 -1.338 1.00 0.00 C ATOM 472 O LYS A 28 -11.580 2.819 -1.076 1.00 0.00 O ATOM 473 CB LYS A 28 -11.695 0.682 -2.938 1.00 0.00 C ATOM 474 CG LYS A 28 -11.506 -0.785 -3.283 1.00 0.00 C ATOM 475 CD LYS A 28 -11.101 -0.967 -4.736 1.00 0.00 C ATOM 476 CE LYS A 28 -11.505 -2.334 -5.262 1.00 0.00 C ATOM 477 NZ LYS A 28 -12.355 -2.233 -6.475 1.00 0.00 N ATOM 0 H LYS A 28 -9.454 -0.344 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.195 2.120 -3.457 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.354 0.758 -2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.200 1.176 -3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.744 -1.217 -2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.432 -1.327 -3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.566 -0.191 -5.344 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.022 -0.844 -4.832 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.611 -2.913 -5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.044 -2.877 -4.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.609 -3.187 -6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.221 -1.703 -6.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.832 -1.738 -7.225 1.00 0.00 H new ATOM 491 N LYS A 29 -9.505 2.171 -0.508 1.00 0.00 N ATOM 492 CA LYS A 29 -9.513 2.845 0.785 1.00 0.00 C ATOM 493 C LYS A 29 -8.347 3.822 0.884 1.00 0.00 C ATOM 494 O LYS A 29 -8.419 4.838 1.573 1.00 0.00 O ATOM 495 CB LYS A 29 -9.436 1.808 1.912 1.00 0.00 C ATOM 496 CG LYS A 29 -9.503 2.398 3.309 1.00 0.00 C ATOM 497 CD LYS A 29 -8.446 1.791 4.217 1.00 0.00 C ATOM 498 CE LYS A 29 -8.530 2.357 5.625 1.00 0.00 C ATOM 499 NZ LYS A 29 -8.267 1.318 6.657 1.00 0.00 N ATOM 0 H LYS A 29 -8.643 1.664 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.441 3.408 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.253 1.096 1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.507 1.247 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.364 3.478 3.257 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.492 2.224 3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.572 0.709 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.456 1.984 3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.809 3.168 5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.519 2.786 5.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.334 1.744 7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.970 0.556 6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.313 0.926 6.520 1.00 0.00 H new ATOM 513 N CYS A 30 -7.263 3.488 0.205 1.00 0.00 N ATOM 514 CA CYS A 30 -6.060 4.305 0.216 1.00 0.00 C ATOM 515 C CYS A 30 -6.184 5.474 -0.761 1.00 0.00 C ATOM 516 O CYS A 30 -5.336 6.369 -0.791 1.00 0.00 O ATOM 517 CB CYS A 30 -4.853 3.438 -0.144 1.00 0.00 C ATOM 518 SG CYS A 30 -3.357 3.757 0.846 1.00 0.00 S ATOM 0 H CYS A 30 -7.191 2.647 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.925 4.718 1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.130 2.390 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.614 3.592 -1.196 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.953 2.648 1.392 1.00 0.00 H new