USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 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 18:sc= -0.844 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= 0.55 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.99! C(o=-13!,f=-15!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.83! C(o=-13!,f=-14!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.86! C(o=-4!,f=-4!) USER MOD Set 2.2: A 25 ASN : amide:sc= -0.136 X(o=-4,f=-4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.953 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.19 K(o=-1.2,f=-5.8!) USER MOD Single : A 32 GLN : amide:sc= -0.291 K(o=-0.29,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.902 -8.837 -0.618 1.00 0.00 N ATOM 125 CA PRO A 12 -2.367 -8.442 -1.951 1.00 0.00 C ATOM 126 C PRO A 12 -2.312 -6.932 -2.159 1.00 0.00 C ATOM 127 O PRO A 12 -2.752 -6.421 -3.190 1.00 0.00 O ATOM 128 CB PRO A 12 -3.816 -8.933 -1.982 1.00 0.00 C ATOM 129 CG PRO A 12 -4.233 -8.973 -0.552 1.00 0.00 C ATOM 130 CD PRO A 12 -3.000 -9.334 0.229 1.00 0.00 C ATOM 0 HA PRO A 12 -1.744 -8.861 -2.741 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.450 -8.261 -2.560 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.891 -9.917 -2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.628 -8.008 -0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.023 -9.708 -0.396 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.994 -8.863 1.212 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.927 -10.409 0.391 1.00 0.00 H new ATOM 138 N HIS A 13 -1.768 -6.223 -1.176 1.00 0.00 N ATOM 139 CA HIS A 13 -1.655 -4.770 -1.253 1.00 0.00 C ATOM 140 C HIS A 13 -0.414 -4.282 -0.510 1.00 0.00 C ATOM 141 O HIS A 13 -0.388 -4.251 0.719 1.00 0.00 O ATOM 142 CB HIS A 13 -2.904 -4.108 -0.672 1.00 0.00 C ATOM 143 CG HIS A 13 -4.162 -4.452 -1.409 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.443 -3.985 -2.676 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.215 -5.223 -1.052 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.616 -4.453 -3.065 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.105 -5.207 -2.098 1.00 0.00 N ATOM 0 H HIS A 13 -1.398 -6.630 -0.317 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.562 -4.493 -2.303 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.011 -4.405 0.371 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.770 -3.026 -0.683 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.334 -5.753 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.093 -4.253 -4.013 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.999 -5.698 -2.123 1.00 0.00 H new ATOM 155 N GLU A 14 0.611 -3.903 -1.267 1.00 0.00 N ATOM 156 CA GLU A 14 1.855 -3.418 -0.679 1.00 0.00 C ATOM 157 C GLU A 14 2.045 -1.930 -0.959 1.00 0.00 C ATOM 158 O GLU A 14 1.675 -1.435 -2.024 1.00 0.00 O ATOM 159 CB GLU A 14 3.045 -4.208 -1.226 1.00 0.00 C ATOM 160 CG GLU A 14 4.221 -4.280 -0.266 1.00 0.00 C ATOM 161 CD GLU A 14 5.246 -5.320 -0.676 1.00 0.00 C ATOM 162 OE1 GLU A 14 6.031 -5.043 -1.608 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.263 -6.409 -0.067 1.00 0.00 O ATOM 0 H GLU A 14 0.605 -3.922 -2.287 1.00 0.00 H new ATOM 0 HA GLU A 14 1.798 -3.562 0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.719 -5.220 -1.465 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.376 -3.751 -2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.702 -3.303 -0.212 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.855 -4.511 0.734 1.00 0.00 H new ATOM 170 N CYS A 15 2.625 -1.222 0.004 1.00 0.00 N ATOM 171 CA CYS A 15 2.864 0.209 -0.137 1.00 0.00 C ATOM 172 C CYS A 15 4.213 0.472 -0.801 1.00 0.00 C ATOM 173 O CYS A 15 5.255 0.044 -0.305 1.00 0.00 O ATOM 174 CB CYS A 15 2.815 0.893 1.231 1.00 0.00 C ATOM 175 SG CYS A 15 2.542 2.692 1.154 1.00 0.00 S ATOM 0 H CYS A 15 2.938 -1.616 0.891 1.00 0.00 H new ATOM 0 HA CYS A 15 2.079 0.622 -0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.019 0.441 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.751 0.701 1.755 1.00 0.00 H new ATOM 0 HG CYS A 15 2.067 3.009 -0.014 1.00 0.00 H new ATOM 180 N ARG A 16 4.184 1.180 -1.926 1.00 0.00 N ATOM 181 CA ARG A 16 5.403 1.499 -2.658 1.00 0.00 C ATOM 182 C ARG A 16 6.105 2.708 -2.045 1.00 0.00 C ATOM 183 O ARG A 16 7.272 2.971 -2.334 1.00 0.00 O ATOM 184 CB ARG A 16 5.082 1.774 -4.129 1.00 0.00 C ATOM 185 CG ARG A 16 6.180 2.529 -4.861 1.00 0.00 C ATOM 186 CD ARG A 16 6.080 2.336 -6.366 1.00 0.00 C ATOM 187 NE ARG A 16 5.249 3.359 -6.995 1.00 0.00 N ATOM 188 CZ ARG A 16 4.639 3.194 -8.163 1.00 0.00 C ATOM 189 NH1 ARG A 16 4.766 2.053 -8.826 1.00 0.00 N ATOM 190 NH2 ARG A 16 3.900 4.173 -8.671 1.00 0.00 N ATOM 0 H ARG A 16 3.330 1.543 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 16 6.072 0.641 -2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.904 0.826 -4.637 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.157 2.347 -4.189 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.113 3.591 -4.624 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.154 2.185 -4.513 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.079 2.362 -6.802 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.665 1.351 -6.578 1.00 0.00 H new ATOM 0 HE ARG A 16 5.131 4.249 -6.511 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.333 1.299 -8.439 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.296 1.929 -9.723 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.801 5.053 -8.164 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.432 4.046 -9.568 1.00 0.00 H new ATOM 204 N GLU A 17 5.385 3.438 -1.199 1.00 0.00 N ATOM 205 CA GLU A 17 5.939 4.618 -0.547 1.00 0.00 C ATOM 206 C GLU A 17 6.987 4.226 0.491 1.00 0.00 C ATOM 207 O GLU A 17 8.079 4.793 0.533 1.00 0.00 O ATOM 208 CB GLU A 17 4.826 5.431 0.118 1.00 0.00 C ATOM 209 CG GLU A 17 3.747 5.890 -0.849 1.00 0.00 C ATOM 210 CD GLU A 17 4.151 7.124 -1.631 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.004 7.889 -1.135 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.614 7.325 -2.741 1.00 0.00 O ATOM 0 H GLU A 17 4.417 3.233 -0.949 1.00 0.00 H new ATOM 0 HA GLU A 17 6.420 5.230 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.367 4.829 0.902 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.264 6.304 0.601 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.520 5.082 -1.544 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.832 6.099 -0.294 1.00 0.00 H new ATOM 219 N CYS A 18 6.646 3.251 1.327 1.00 0.00 N ATOM 220 CA CYS A 18 7.554 2.782 2.366 1.00 0.00 C ATOM 221 C CYS A 18 7.839 1.291 2.207 1.00 0.00 C ATOM 222 O CYS A 18 8.974 0.845 2.365 1.00 0.00 O ATOM 223 CB CYS A 18 6.963 3.054 3.751 1.00 0.00 C ATOM 224 SG CYS A 18 5.289 2.377 3.991 1.00 0.00 S ATOM 0 H CYS A 18 5.747 2.770 1.305 1.00 0.00 H new ATOM 0 HA CYS A 18 8.493 3.327 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.626 2.632 4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.935 4.131 3.917 1.00 0.00 H new ATOM 0 HG CYS A 18 4.580 2.584 2.921 1.00 0.00 H new ATOM 229 N GLY A 19 6.798 0.526 1.892 1.00 0.00 N ATOM 230 CA GLY A 19 6.957 -0.906 1.716 1.00 0.00 C ATOM 231 C GLY A 19 5.972 -1.705 2.547 1.00 0.00 C ATOM 232 O GLY A 19 5.960 -2.935 2.496 1.00 0.00 O ATOM 0 H GLY A 19 5.848 0.872 1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.826 -1.156 0.663 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.973 -1.192 1.988 1.00 0.00 H new ATOM 236 N LYS A 20 5.145 -1.005 3.316 1.00 0.00 N ATOM 237 CA LYS A 20 4.152 -1.656 4.162 1.00 0.00 C ATOM 238 C LYS A 20 3.287 -2.614 3.349 1.00 0.00 C ATOM 239 O LYS A 20 3.473 -2.759 2.141 1.00 0.00 O ATOM 240 CB LYS A 20 3.268 -0.609 4.844 1.00 0.00 C ATOM 241 CG LYS A 20 3.798 -0.149 6.191 1.00 0.00 C ATOM 242 CD LYS A 20 2.700 0.468 7.041 1.00 0.00 C ATOM 243 CE LYS A 20 2.988 0.306 8.526 1.00 0.00 C ATOM 244 NZ LYS A 20 4.013 1.276 9.001 1.00 0.00 N ATOM 0 H LYS A 20 5.143 0.014 3.371 1.00 0.00 H new ATOM 0 HA LYS A 20 4.681 -2.229 4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.170 0.255 4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.268 -1.022 4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.236 -0.996 6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.595 0.579 6.040 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.604 1.527 6.801 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.746 -0.001 6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.067 0.445 9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.332 -0.710 8.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.181 1.133 10.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.900 1.127 8.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.675 2.246 8.839 1.00 0.00 H new ATOM 258 N SER A 21 2.341 -3.264 4.019 1.00 0.00 N ATOM 259 CA SER A 21 1.450 -4.210 3.358 1.00 0.00 C ATOM 260 C SER A 21 0.131 -4.334 4.115 1.00 0.00 C ATOM 261 O SER A 21 0.098 -4.256 5.344 1.00 0.00 O ATOM 262 CB SER A 21 2.119 -5.582 3.247 1.00 0.00 C ATOM 263 OG SER A 21 3.452 -5.463 2.782 1.00 0.00 O ATOM 0 H SER A 21 2.172 -3.153 5.019 1.00 0.00 H new ATOM 0 HA SER A 21 1.240 -3.834 2.357 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.112 -6.073 4.220 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.548 -6.214 2.567 1.00 0.00 H new ATOM 0 HG SER A 21 3.858 -6.353 2.721 1.00 0.00 H new ATOM 269 N PHE A 22 -0.954 -4.528 3.373 1.00 0.00 N ATOM 270 CA PHE A 22 -2.276 -4.662 3.974 1.00 0.00 C ATOM 271 C PHE A 22 -3.085 -5.748 3.270 1.00 0.00 C ATOM 272 O PHE A 22 -3.084 -5.841 2.043 1.00 0.00 O ATOM 273 CB PHE A 22 -3.026 -3.330 3.910 1.00 0.00 C ATOM 274 CG PHE A 22 -2.218 -2.163 4.402 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.187 -1.645 3.636 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.490 -1.585 5.631 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.441 -0.572 4.087 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.749 -0.511 6.088 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.723 -0.004 5.314 1.00 0.00 C ATOM 0 H PHE A 22 -0.944 -4.596 2.355 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.146 -4.948 5.018 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.330 -3.143 2.880 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.937 -3.406 4.503 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.963 -2.084 2.675 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.291 -1.978 6.240 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.361 -0.178 3.481 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.972 -0.069 7.048 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.142 0.835 5.668 1.00 0.00 H new ATOM 289 N SER A 23 -3.775 -6.568 4.057 1.00 0.00 N ATOM 290 CA SER A 23 -4.585 -7.650 3.511 1.00 0.00 C ATOM 291 C SER A 23 -5.804 -7.099 2.778 1.00 0.00 C ATOM 292 O SER A 23 -6.400 -7.779 1.942 1.00 0.00 O ATOM 293 CB SER A 23 -5.031 -8.595 4.629 1.00 0.00 C ATOM 294 OG SER A 23 -5.356 -9.875 4.115 1.00 0.00 O ATOM 0 H SER A 23 -3.789 -6.503 5.075 1.00 0.00 H new ATOM 0 HA SER A 23 -3.975 -8.205 2.798 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.237 -8.688 5.370 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.897 -8.175 5.141 1.00 0.00 H new ATOM 0 HG SER A 23 -5.636 -10.461 4.849 1.00 0.00 H new ATOM 300 N PHE A 24 -6.171 -5.863 3.098 1.00 0.00 N ATOM 301 CA PHE A 24 -7.320 -5.219 2.471 1.00 0.00 C ATOM 302 C PHE A 24 -6.917 -3.898 1.824 1.00 0.00 C ATOM 303 O PHE A 24 -6.257 -3.066 2.446 1.00 0.00 O ATOM 304 CB PHE A 24 -8.423 -4.980 3.504 1.00 0.00 C ATOM 305 CG PHE A 24 -9.235 -6.206 3.810 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.668 -7.279 4.478 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.565 -6.284 3.430 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.413 -8.409 4.760 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.315 -7.411 3.709 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.738 -8.474 4.376 1.00 0.00 C ATOM 0 H PHE A 24 -5.689 -5.287 3.788 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.698 -5.883 1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.972 -4.613 4.426 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.087 -4.196 3.140 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.633 -7.232 4.782 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.021 -5.455 2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.959 -9.240 5.280 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.350 -7.460 3.406 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.322 -9.355 4.597 1.00 0.00 H new ATOM 320 N ASN A 25 -7.319 -3.712 0.571 1.00 0.00 N ATOM 321 CA ASN A 25 -6.999 -2.493 -0.162 1.00 0.00 C ATOM 322 C ASN A 25 -7.360 -1.256 0.656 1.00 0.00 C ATOM 323 O ASN A 25 -6.498 -0.438 0.976 1.00 0.00 O ATOM 324 CB ASN A 25 -7.741 -2.467 -1.500 1.00 0.00 C ATOM 325 CG ASN A 25 -7.476 -1.197 -2.284 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.379 -0.388 -2.500 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.233 -1.016 -2.714 1.00 0.00 N ATOM 0 H ASN A 25 -7.867 -4.390 0.042 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.925 -2.483 -0.349 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.439 -3.328 -2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.812 -2.563 -1.320 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.994 -0.180 -3.247 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.517 -1.713 -2.511 1.00 0.00 H new ATOM 334 N SER A 26 -8.639 -1.128 0.992 1.00 0.00 N ATOM 335 CA SER A 26 -9.115 0.010 1.770 1.00 0.00 C ATOM 336 C SER A 26 -8.059 0.462 2.773 1.00 0.00 C ATOM 337 O SER A 26 -7.834 1.658 2.956 1.00 0.00 O ATOM 338 CB SER A 26 -10.409 -0.352 2.502 1.00 0.00 C ATOM 339 OG SER A 26 -10.210 -1.449 3.377 1.00 0.00 O ATOM 0 H SER A 26 -9.365 -1.798 0.738 1.00 0.00 H new ATOM 0 HA SER A 26 -9.313 0.832 1.082 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.763 0.509 3.068 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.185 -0.597 1.776 1.00 0.00 H new ATOM 0 HG SER A 26 -11.051 -1.660 3.834 1.00 0.00 H new ATOM 345 N GLN A 27 -7.414 -0.504 3.420 1.00 0.00 N ATOM 346 CA GLN A 27 -6.382 -0.206 4.405 1.00 0.00 C ATOM 347 C GLN A 27 -5.214 0.535 3.763 1.00 0.00 C ATOM 348 O GLN A 27 -4.926 1.681 4.110 1.00 0.00 O ATOM 349 CB GLN A 27 -5.884 -1.496 5.060 1.00 0.00 C ATOM 350 CG GLN A 27 -6.985 -2.301 5.731 1.00 0.00 C ATOM 351 CD GLN A 27 -6.446 -3.466 6.538 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.682 -4.628 6.206 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.718 -3.160 7.606 1.00 0.00 N ATOM 0 H GLN A 27 -7.588 -1.499 3.279 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.820 0.436 5.169 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.402 -2.115 4.304 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.124 -1.248 5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.561 -1.647 6.385 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.670 -2.676 4.971 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.547 -2.183 7.844 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.329 -3.902 8.188 1.00 0.00 H new ATOM 362 N LEU A 28 -4.544 -0.125 2.825 1.00 0.00 N ATOM 363 CA LEU A 28 -3.407 0.471 2.133 1.00 0.00 C ATOM 364 C LEU A 28 -3.733 1.887 1.668 1.00 0.00 C ATOM 365 O LEU A 28 -2.856 2.749 1.610 1.00 0.00 O ATOM 366 CB LEU A 28 -3.003 -0.391 0.936 1.00 0.00 C ATOM 367 CG LEU A 28 -1.942 0.202 0.009 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.709 0.608 0.801 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.572 -0.791 -1.083 1.00 0.00 C ATOM 0 H LEU A 28 -4.769 -1.074 2.526 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.574 0.521 2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.637 -1.347 1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.896 -0.600 0.347 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.357 1.093 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.036 1.028 0.125 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.985 1.354 1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.293 -0.267 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.816 -0.352 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.177 -1.700 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.458 -1.034 -1.670 1.00 0.00 H new ATOM 381 N ILE A 29 -5.000 2.119 1.341 1.00 0.00 N ATOM 382 CA ILE A 29 -5.442 3.431 0.884 1.00 0.00 C ATOM 383 C ILE A 29 -5.433 4.442 2.026 1.00 0.00 C ATOM 384 O ILE A 29 -5.015 5.586 1.853 1.00 0.00 O ATOM 385 CB ILE A 29 -6.857 3.369 0.279 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.965 2.199 -0.701 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.195 4.681 -0.413 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.564 2.556 -2.115 1.00 0.00 C ATOM 0 H ILE A 29 -5.738 1.416 1.384 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.740 3.750 0.113 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.574 3.211 1.084 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.336 1.382 -0.349 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.991 1.832 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.198 4.622 -0.836 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.154 5.495 0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.476 4.868 -1.211 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.665 1.679 -2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.209 3.352 -2.486 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.528 2.894 -2.125 1.00 0.00 H new ATOM 400 N VAL A 30 -5.896 4.010 3.195 1.00 0.00 N ATOM 401 CA VAL A 30 -5.939 4.876 4.367 1.00 0.00 C ATOM 402 C VAL A 30 -4.536 5.167 4.887 1.00 0.00 C ATOM 403 O VAL A 30 -4.300 6.191 5.529 1.00 0.00 O ATOM 404 CB VAL A 30 -6.775 4.248 5.498 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.738 5.126 6.740 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.207 4.021 5.039 1.00 0.00 C ATOM 0 H VAL A 30 -6.246 3.066 3.355 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.408 5.809 4.055 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.341 3.281 5.752 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.334 4.666 7.528 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.708 5.233 7.080 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.146 6.109 6.503 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.783 3.577 5.851 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.654 4.974 4.756 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.212 3.349 4.181 1.00 0.00 H new ATOM 416 N HIS A 31 -3.607 4.259 4.606 1.00 0.00 N ATOM 417 CA HIS A 31 -2.225 4.418 5.045 1.00 0.00 C ATOM 418 C HIS A 31 -1.466 5.363 4.118 1.00 0.00 C ATOM 419 O HIS A 31 -0.807 6.297 4.574 1.00 0.00 O ATOM 420 CB HIS A 31 -1.524 3.060 5.094 1.00 0.00 C ATOM 421 CG HIS A 31 -0.030 3.156 5.053 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.727 3.581 6.125 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.849 2.878 4.062 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.006 3.561 5.794 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.107 3.137 4.547 1.00 0.00 N ATOM 0 H HIS A 31 -3.786 3.406 4.077 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.235 4.850 6.046 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.822 2.539 6.004 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.864 2.454 4.254 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.606 2.519 3.073 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.829 3.843 6.434 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.978 3.021 4.029 1.00 0.00 H new ATOM 433 N GLN A 32 -1.564 5.112 2.817 1.00 0.00 N ATOM 434 CA GLN A 32 -0.885 5.940 1.827 1.00 0.00 C ATOM 435 C GLN A 32 -1.190 7.417 2.051 1.00 0.00 C ATOM 436 O GLN A 32 -0.417 8.288 1.652 1.00 0.00 O ATOM 437 CB GLN A 32 -1.304 5.530 0.414 1.00 0.00 C ATOM 438 CG GLN A 32 -0.617 4.267 -0.081 1.00 0.00 C ATOM 439 CD GLN A 32 -0.567 4.185 -1.594 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.672 5.199 -2.286 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.406 2.975 -2.117 1.00 0.00 N ATOM 0 H GLN A 32 -2.106 4.343 2.424 1.00 0.00 H new ATOM 0 HA GLN A 32 0.189 5.788 1.939 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.383 5.379 0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.083 6.347 -0.273 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.398 4.231 0.315 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.142 3.395 0.309 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.323 2.162 -1.506 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.365 2.858 -3.129 1.00 0.00 H new ATOM 450 N ARG A 33 -2.321 7.692 2.693 1.00 0.00 N ATOM 451 CA ARG A 33 -2.729 9.064 2.969 1.00 0.00 C ATOM 452 C ARG A 33 -1.724 9.756 3.885 1.00 0.00 C ATOM 453 O ARG A 33 -1.818 10.960 4.129 1.00 0.00 O ATOM 454 CB ARG A 33 -4.118 9.087 3.608 1.00 0.00 C ATOM 455 CG ARG A 33 -5.109 8.145 2.945 1.00 0.00 C ATOM 456 CD ARG A 33 -6.541 8.623 3.129 1.00 0.00 C ATOM 457 NE ARG A 33 -6.941 9.568 2.090 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.922 10.452 2.239 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.600 10.510 3.377 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.227 11.279 1.247 1.00 0.00 N ATOM 0 H ARG A 33 -2.971 6.983 3.032 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.763 9.604 2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.028 8.823 4.662 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.511 10.103 3.566 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.884 8.068 1.881 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.001 7.146 3.367 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.214 7.765 3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.643 9.095 4.106 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.440 9.548 1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.369 9.875 4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.352 11.190 3.488 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.708 11.236 0.370 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.980 11.957 1.362 1.00 0.00 H new ATOM 474 N ILE A 34 -0.764 8.988 4.390 1.00 0.00 N ATOM 475 CA ILE A 34 0.257 9.527 5.279 1.00 0.00 C ATOM 476 C ILE A 34 1.444 10.067 4.488 1.00 0.00 C ATOM 477 O ILE A 34 2.097 11.025 4.904 1.00 0.00 O ATOM 478 CB ILE A 34 0.758 8.462 6.272 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.748 7.518 5.585 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.414 7.681 6.847 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.329 6.474 6.512 1.00 0.00 C ATOM 0 H ILE A 34 -0.672 7.990 4.198 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.207 10.341 5.836 1.00 0.00 H new ATOM 0 HB ILE A 34 1.272 8.964 7.092 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.246 7.018 4.757 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.561 8.105 5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.044 6.932 7.547 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.086 8.364 7.368 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.953 7.187 6.039 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.022 5.840 5.958 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.860 6.966 7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.525 5.862 6.920 1.00 0.00 H new ATOM 493 N HIS A 35 1.718 9.447 3.344 1.00 0.00 N ATOM 494 CA HIS A 35 2.825 9.867 2.493 1.00 0.00 C ATOM 495 C HIS A 35 2.465 11.131 1.717 1.00 0.00 C ATOM 496 O HIS A 35 3.097 12.175 1.882 1.00 0.00 O ATOM 497 CB HIS A 35 3.202 8.748 1.522 1.00 0.00 C ATOM 498 CG HIS A 35 3.711 7.513 2.199 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.939 7.450 2.825 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.151 6.290 2.348 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.112 6.240 3.328 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.041 5.518 3.053 1.00 0.00 N ATOM 0 H HIS A 35 1.188 8.652 2.986 1.00 0.00 H new ATOM 0 HA HIS A 35 3.680 10.086 3.133 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.330 8.490 0.922 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.964 9.116 0.835 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.184 5.979 1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.981 5.900 3.871 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.898 4.544 3.321 1.00 0.00 H new