USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 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 2:sc= -2.9 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.71 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.4 K(o=-15,f=-17!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.99! C(o=-15!,f=-14!) USER MOD Single : A 13 HIS : no HD1:sc= -2.74! K(o=-2.7!,f=-1.7) USER MOD Single : A 20 LYS NZ :NH3+ -152:sc= 0.736 (180deg=-0.384) USER MOD Single : A 21 SER OG : rot 180:sc= -0.784 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.64 K(o=-1.6,f=-6.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc=-0.00968 K(o=-0.0097,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= -0.147 K(o=-0.15,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.812 -8.883 -0.309 1.00 0.00 N ATOM 125 CA PRO A 12 -2.161 -8.618 -1.708 1.00 0.00 C ATOM 126 C PRO A 12 -2.107 -7.133 -2.048 1.00 0.00 C ATOM 127 O PRO A 12 -2.456 -6.727 -3.157 1.00 0.00 O ATOM 128 CB PRO A 12 -3.596 -9.141 -1.819 1.00 0.00 C ATOM 129 CG PRO A 12 -4.137 -9.061 -0.434 1.00 0.00 C ATOM 130 CD PRO A 12 -2.974 -9.324 0.481 1.00 0.00 C ATOM 0 HA PRO A 12 -1.465 -9.092 -2.399 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.185 -8.537 -2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.616 -10.164 -2.193 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.571 -8.080 -0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.928 -9.795 -0.281 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.062 -8.766 1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.902 -10.379 0.747 1.00 0.00 H new ATOM 138 N HIS A 13 -1.668 -6.326 -1.087 1.00 0.00 N ATOM 139 CA HIS A 13 -1.568 -4.885 -1.287 1.00 0.00 C ATOM 140 C HIS A 13 -0.351 -4.319 -0.560 1.00 0.00 C ATOM 141 O HIS A 13 -0.355 -4.183 0.662 1.00 0.00 O ATOM 142 CB HIS A 13 -2.838 -4.191 -0.794 1.00 0.00 C ATOM 143 CG HIS A 13 -4.065 -4.568 -1.566 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.283 -4.177 -2.870 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.142 -5.307 -1.211 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.442 -4.658 -3.283 1.00 0.00 C ATOM 147 NE2 HIS A 13 -5.983 -5.348 -2.296 1.00 0.00 N ATOM 0 H HIS A 13 -1.376 -6.645 -0.163 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.452 -4.699 -2.355 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.991 -4.435 0.257 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.699 -3.112 -0.853 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.309 -5.777 -0.253 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.874 -4.512 -4.262 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.880 -5.833 -2.333 1.00 0.00 H new ATOM 155 N GLU A 14 0.689 -3.994 -1.322 1.00 0.00 N ATOM 156 CA GLU A 14 1.913 -3.445 -0.750 1.00 0.00 C ATOM 157 C GLU A 14 2.006 -1.943 -1.004 1.00 0.00 C ATOM 158 O GLU A 14 1.569 -1.449 -2.043 1.00 0.00 O ATOM 159 CB GLU A 14 3.137 -4.150 -1.337 1.00 0.00 C ATOM 160 CG GLU A 14 4.317 -4.216 -0.382 1.00 0.00 C ATOM 161 CD GLU A 14 5.412 -5.145 -0.871 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.175 -6.371 -0.915 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.505 -4.646 -1.211 1.00 0.00 O ATOM 0 H GLU A 14 0.708 -4.101 -2.336 1.00 0.00 H new ATOM 0 HA GLU A 14 1.888 -3.613 0.327 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.858 -5.163 -1.627 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.444 -3.631 -2.245 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.728 -3.215 -0.248 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.970 -4.552 0.595 1.00 0.00 H new ATOM 170 N CYS A 15 2.579 -1.222 -0.046 1.00 0.00 N ATOM 171 CA CYS A 15 2.730 0.223 -0.162 1.00 0.00 C ATOM 172 C CYS A 15 4.017 0.578 -0.902 1.00 0.00 C ATOM 173 O CYS A 15 5.117 0.312 -0.417 1.00 0.00 O ATOM 174 CB CYS A 15 2.730 0.871 1.224 1.00 0.00 C ATOM 175 SG CYS A 15 2.422 2.666 1.206 1.00 0.00 S ATOM 0 H CYS A 15 2.947 -1.616 0.820 1.00 0.00 H new ATOM 0 HA CYS A 15 1.885 0.606 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.970 0.389 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.692 0.683 1.701 1.00 0.00 H new ATOM 0 HG CYS A 15 2.216 3.059 -0.016 1.00 0.00 H new ATOM 180 N ARG A 16 3.871 1.180 -2.078 1.00 0.00 N ATOM 181 CA ARG A 16 5.021 1.570 -2.884 1.00 0.00 C ATOM 182 C ARG A 16 5.761 2.741 -2.245 1.00 0.00 C ATOM 183 O ARG A 16 6.911 3.020 -2.584 1.00 0.00 O ATOM 184 CB ARG A 16 4.575 1.945 -4.299 1.00 0.00 C ATOM 185 CG ARG A 16 5.579 2.808 -5.045 1.00 0.00 C ATOM 186 CD ARG A 16 5.390 2.707 -6.551 1.00 0.00 C ATOM 187 NE ARG A 16 4.458 3.712 -7.054 1.00 0.00 N ATOM 188 CZ ARG A 16 4.458 4.152 -8.308 1.00 0.00 C ATOM 189 NH1 ARG A 16 5.335 3.675 -9.181 1.00 0.00 N ATOM 190 NH2 ARG A 16 3.579 5.069 -8.690 1.00 0.00 N ATOM 0 H ARG A 16 2.968 1.408 -2.493 1.00 0.00 H new ATOM 0 HA ARG A 16 5.701 0.720 -2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.398 1.033 -4.869 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.624 2.475 -4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.471 3.847 -4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.591 2.500 -4.783 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.354 2.826 -7.046 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.022 1.713 -6.804 1.00 0.00 H new ATOM 0 HE ARG A 16 3.769 4.097 -6.408 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.011 2.969 -8.890 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.333 4.014 -10.143 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.903 5.437 -8.021 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.580 5.406 -9.653 1.00 0.00 H new ATOM 204 N GLU A 17 5.093 3.423 -1.320 1.00 0.00 N ATOM 205 CA GLU A 17 5.688 4.564 -0.635 1.00 0.00 C ATOM 206 C GLU A 17 6.796 4.114 0.313 1.00 0.00 C ATOM 207 O GLU A 17 7.930 4.587 0.230 1.00 0.00 O ATOM 208 CB GLU A 17 4.618 5.334 0.143 1.00 0.00 C ATOM 209 CG GLU A 17 3.563 5.974 -0.743 1.00 0.00 C ATOM 210 CD GLU A 17 4.061 7.233 -1.427 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.293 7.393 -1.550 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.219 8.058 -1.838 1.00 0.00 O ATOM 0 H GLU A 17 4.140 3.205 -1.028 1.00 0.00 H new ATOM 0 HA GLU A 17 6.123 5.220 -1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.130 4.655 0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.101 6.110 0.737 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.244 5.256 -1.499 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.686 6.214 -0.142 1.00 0.00 H new ATOM 219 N CYS A 18 6.460 3.196 1.213 1.00 0.00 N ATOM 220 CA CYS A 18 7.424 2.681 2.178 1.00 0.00 C ATOM 221 C CYS A 18 7.708 1.203 1.927 1.00 0.00 C ATOM 222 O CYS A 18 8.850 0.755 2.018 1.00 0.00 O ATOM 223 CB CYS A 18 6.905 2.877 3.604 1.00 0.00 C ATOM 224 SG CYS A 18 5.244 2.187 3.892 1.00 0.00 S ATOM 0 H CYS A 18 5.526 2.793 1.294 1.00 0.00 H new ATOM 0 HA CYS A 18 8.354 3.237 2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.605 2.415 4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.888 3.943 3.830 1.00 0.00 H new ATOM 0 HG CYS A 18 4.454 2.537 2.921 1.00 0.00 H new ATOM 229 N GLY A 19 6.659 0.450 1.609 1.00 0.00 N ATOM 230 CA GLY A 19 6.816 -0.969 1.350 1.00 0.00 C ATOM 231 C GLY A 19 5.886 -1.819 2.193 1.00 0.00 C ATOM 232 O GLY A 19 5.846 -3.041 2.048 1.00 0.00 O ATOM 0 H GLY A 19 5.704 0.798 1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.626 -1.166 0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.848 -1.259 1.548 1.00 0.00 H new ATOM 236 N LYS A 20 5.136 -1.172 3.079 1.00 0.00 N ATOM 237 CA LYS A 20 4.202 -1.875 3.950 1.00 0.00 C ATOM 238 C LYS A 20 3.292 -2.795 3.142 1.00 0.00 C ATOM 239 O LYS A 20 3.440 -2.918 1.926 1.00 0.00 O ATOM 240 CB LYS A 20 3.359 -0.874 4.742 1.00 0.00 C ATOM 241 CG LYS A 20 3.969 -0.488 6.078 1.00 0.00 C ATOM 242 CD LYS A 20 2.907 -0.044 7.069 1.00 0.00 C ATOM 243 CE LYS A 20 2.363 -1.219 7.867 1.00 0.00 C ATOM 244 NZ LYS A 20 1.191 -1.849 7.198 1.00 0.00 N ATOM 0 H LYS A 20 5.157 -0.161 3.213 1.00 0.00 H new ATOM 0 HA LYS A 20 4.780 -2.484 4.645 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.220 0.025 4.142 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.370 -1.300 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.517 -1.336 6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.690 0.316 5.931 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.329 0.695 7.750 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.091 0.444 6.535 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.149 -1.963 7.999 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.074 -0.880 8.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.575 -2.285 7.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.657 -1.124 6.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.521 -2.579 6.535 1.00 0.00 H new ATOM 258 N SER A 21 2.350 -3.438 3.826 1.00 0.00 N ATOM 259 CA SER A 21 1.418 -4.348 3.172 1.00 0.00 C ATOM 260 C SER A 21 0.115 -4.450 3.960 1.00 0.00 C ATOM 261 O SER A 21 0.114 -4.389 5.189 1.00 0.00 O ATOM 262 CB SER A 21 2.046 -5.735 3.022 1.00 0.00 C ATOM 263 OG SER A 21 3.391 -5.641 2.584 1.00 0.00 O ATOM 0 H SER A 21 2.213 -3.345 4.832 1.00 0.00 H new ATOM 0 HA SER A 21 1.194 -3.950 2.182 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.007 -6.261 3.976 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.468 -6.324 2.310 1.00 0.00 H new ATOM 0 HG SER A 21 3.770 -6.540 2.497 1.00 0.00 H new ATOM 269 N PHE A 22 -0.992 -4.606 3.242 1.00 0.00 N ATOM 270 CA PHE A 22 -2.303 -4.716 3.872 1.00 0.00 C ATOM 271 C PHE A 22 -3.126 -5.825 3.226 1.00 0.00 C ATOM 272 O PHE A 22 -3.064 -6.034 2.014 1.00 0.00 O ATOM 273 CB PHE A 22 -3.052 -3.385 3.774 1.00 0.00 C ATOM 274 CG PHE A 22 -2.280 -2.220 4.325 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.215 -1.683 3.620 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.620 -1.663 5.547 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.503 -0.611 4.125 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.911 -0.591 6.057 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.852 -0.064 5.344 1.00 0.00 C ATOM 0 H PHE A 22 -1.008 -4.659 2.224 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.154 -4.965 4.923 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.293 -3.189 2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.998 -3.469 4.309 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.938 -2.106 2.666 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.448 -2.071 6.108 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.326 -0.202 3.566 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.185 -0.166 7.012 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.298 0.774 5.739 1.00 0.00 H new ATOM 289 N SER A 23 -3.897 -6.535 4.043 1.00 0.00 N ATOM 290 CA SER A 23 -4.731 -7.626 3.552 1.00 0.00 C ATOM 291 C SER A 23 -5.797 -7.107 2.593 1.00 0.00 C ATOM 292 O SER A 23 -6.183 -7.792 1.646 1.00 0.00 O ATOM 293 CB SER A 23 -5.393 -8.357 4.722 1.00 0.00 C ATOM 294 OG SER A 23 -4.579 -9.420 5.186 1.00 0.00 O ATOM 0 H SER A 23 -3.962 -6.374 5.048 1.00 0.00 H new ATOM 0 HA SER A 23 -4.091 -8.324 3.012 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.578 -7.655 5.535 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.362 -8.746 4.410 1.00 0.00 H new ATOM 0 HG SER A 23 -5.024 -9.870 5.935 1.00 0.00 H new ATOM 300 N PHE A 24 -6.270 -5.891 2.847 1.00 0.00 N ATOM 301 CA PHE A 24 -7.293 -5.278 2.007 1.00 0.00 C ATOM 302 C PHE A 24 -6.811 -3.942 1.450 1.00 0.00 C ATOM 303 O PHE A 24 -6.077 -3.209 2.112 1.00 0.00 O ATOM 304 CB PHE A 24 -8.583 -5.075 2.805 1.00 0.00 C ATOM 305 CG PHE A 24 -9.409 -6.322 2.936 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.861 -7.480 3.463 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.735 -6.336 2.533 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.619 -8.629 3.584 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.498 -7.482 2.651 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.940 -8.630 3.179 1.00 0.00 C ATOM 0 H PHE A 24 -5.961 -5.311 3.627 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.492 -5.949 1.171 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.331 -4.709 3.800 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.181 -4.302 2.323 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.829 -7.485 3.783 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.177 -5.441 2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.179 -9.526 3.995 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.529 -7.480 2.331 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.535 -9.526 3.275 1.00 0.00 H new ATOM 320 N ASN A 25 -7.228 -3.633 0.227 1.00 0.00 N ATOM 321 CA ASN A 25 -6.838 -2.386 -0.422 1.00 0.00 C ATOM 322 C ASN A 25 -7.248 -1.183 0.422 1.00 0.00 C ATOM 323 O ASN A 25 -6.409 -0.373 0.817 1.00 0.00 O ATOM 324 CB ASN A 25 -7.473 -2.289 -1.811 1.00 0.00 C ATOM 325 CG ASN A 25 -7.338 -0.903 -2.412 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.060 0.021 -2.038 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.410 -0.754 -3.350 1.00 0.00 N ATOM 0 H ASN A 25 -7.836 -4.229 -0.335 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.753 -2.383 -0.525 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.004 -3.017 -2.474 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.529 -2.552 -1.744 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.273 0.155 -3.792 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.834 -1.549 -3.629 1.00 0.00 H new ATOM 334 N SER A 26 -8.544 -1.073 0.696 1.00 0.00 N ATOM 335 CA SER A 26 -9.067 0.033 1.490 1.00 0.00 C ATOM 336 C SER A 26 -8.070 0.445 2.569 1.00 0.00 C ATOM 337 O SER A 26 -7.879 1.632 2.831 1.00 0.00 O ATOM 338 CB SER A 26 -10.399 -0.358 2.132 1.00 0.00 C ATOM 339 OG SER A 26 -10.249 -1.491 2.970 1.00 0.00 O ATOM 0 H SER A 26 -9.251 -1.736 0.380 1.00 0.00 H new ATOM 0 HA SER A 26 -9.228 0.882 0.825 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.786 0.479 2.713 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.132 -0.572 1.354 1.00 0.00 H new ATOM 0 HG SER A 26 -11.114 -1.719 3.369 1.00 0.00 H new ATOM 345 N GLN A 27 -7.439 -0.545 3.192 1.00 0.00 N ATOM 346 CA GLN A 27 -6.463 -0.287 4.244 1.00 0.00 C ATOM 347 C GLN A 27 -5.263 0.479 3.696 1.00 0.00 C ATOM 348 O GLN A 27 -5.000 1.613 4.099 1.00 0.00 O ATOM 349 CB GLN A 27 -6.000 -1.601 4.874 1.00 0.00 C ATOM 350 CG GLN A 27 -7.134 -2.428 5.459 1.00 0.00 C ATOM 351 CD GLN A 27 -6.640 -3.542 6.360 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.773 -4.723 6.036 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.064 -3.173 7.498 1.00 0.00 N ATOM 0 H GLN A 27 -7.586 -1.533 2.986 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.943 0.324 5.009 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.481 -2.193 4.120 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.277 -1.383 5.660 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.799 -1.776 6.025 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.722 -2.856 4.647 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.975 -2.183 7.727 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.711 -3.880 8.143 1.00 0.00 H new ATOM 362 N LEU A 28 -4.538 -0.148 2.776 1.00 0.00 N ATOM 363 CA LEU A 28 -3.364 0.474 2.173 1.00 0.00 C ATOM 364 C LEU A 28 -3.669 1.903 1.736 1.00 0.00 C ATOM 365 O LEU A 28 -2.790 2.765 1.740 1.00 0.00 O ATOM 366 CB LEU A 28 -2.887 -0.348 0.974 1.00 0.00 C ATOM 367 CG LEU A 28 -1.736 0.251 0.165 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.515 0.459 1.047 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.396 -0.641 -1.020 1.00 0.00 C ATOM 0 H LEU A 28 -4.742 -1.086 2.431 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.573 0.504 2.923 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.580 -1.331 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.733 -0.502 0.305 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.052 1.222 -0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.294 0.886 0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.766 1.139 1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.196 -0.499 1.459 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.575 -0.199 -1.584 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.100 -1.627 -0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.269 -0.737 -1.665 1.00 0.00 H new ATOM 381 N ILE A 29 -4.921 2.147 1.362 1.00 0.00 N ATOM 382 CA ILE A 29 -5.342 3.472 0.925 1.00 0.00 C ATOM 383 C ILE A 29 -5.373 4.452 2.094 1.00 0.00 C ATOM 384 O ILE A 29 -5.011 5.620 1.949 1.00 0.00 O ATOM 385 CB ILE A 29 -6.734 3.432 0.267 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.809 2.291 -0.749 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.042 4.764 -0.401 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.354 2.686 -2.137 1.00 0.00 C ATOM 0 H ILE A 29 -5.661 1.445 1.353 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.611 3.809 0.190 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.481 3.254 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.196 1.461 -0.397 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.836 1.929 -0.801 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.029 4.720 -0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.025 5.558 0.346 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.293 4.969 -1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.434 1.828 -2.804 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.982 3.495 -2.509 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.317 3.020 -2.099 1.00 0.00 H new ATOM 400 N VAL A 30 -5.806 3.968 3.253 1.00 0.00 N ATOM 401 CA VAL A 30 -5.881 4.799 4.449 1.00 0.00 C ATOM 402 C VAL A 30 -4.493 5.081 5.011 1.00 0.00 C ATOM 403 O VAL A 30 -4.283 6.072 5.711 1.00 0.00 O ATOM 404 CB VAL A 30 -6.741 4.135 5.541 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.690 4.947 6.827 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.175 3.968 5.062 1.00 0.00 C ATOM 0 H VAL A 30 -6.110 3.004 3.390 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.346 5.739 4.152 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.335 3.145 5.748 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.303 4.463 7.587 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.660 5.009 7.177 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.071 5.951 6.639 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.768 3.497 5.846 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.596 4.945 4.826 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.190 3.341 4.170 1.00 0.00 H new ATOM 416 N HIS A 31 -3.545 4.202 4.699 1.00 0.00 N ATOM 417 CA HIS A 31 -2.174 4.356 5.172 1.00 0.00 C ATOM 418 C HIS A 31 -1.392 5.308 4.272 1.00 0.00 C ATOM 419 O HIS A 31 -0.723 6.223 4.752 1.00 0.00 O ATOM 420 CB HIS A 31 -1.475 2.998 5.227 1.00 0.00 C ATOM 421 CG HIS A 31 0.020 3.092 5.206 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.767 3.451 6.308 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.907 2.869 4.208 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.049 3.447 5.989 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.161 3.097 4.720 1.00 0.00 N ATOM 0 H HIS A 31 -3.701 3.376 4.121 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.208 4.779 6.176 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.785 2.475 6.132 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.805 2.394 4.381 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.672 2.568 3.198 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.866 3.689 6.652 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.037 3.010 4.204 1.00 0.00 H new ATOM 433 N GLN A 32 -1.481 5.085 2.964 1.00 0.00 N ATOM 434 CA GLN A 32 -0.780 5.922 1.998 1.00 0.00 C ATOM 435 C GLN A 32 -1.073 7.398 2.242 1.00 0.00 C ATOM 436 O GLN A 32 -0.289 8.268 1.863 1.00 0.00 O ATOM 437 CB GLN A 32 -1.183 5.539 0.573 1.00 0.00 C ATOM 438 CG GLN A 32 -0.488 4.289 0.059 1.00 0.00 C ATOM 439 CD GLN A 32 -0.409 4.245 -1.455 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.407 5.282 -2.118 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.344 3.040 -2.010 1.00 0.00 N ATOM 0 H GLN A 32 -2.031 4.332 2.550 1.00 0.00 H new ATOM 0 HA GLN A 32 0.290 5.758 2.122 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.262 5.385 0.538 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.958 6.370 -0.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.519 4.242 0.473 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.021 3.408 0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.348 2.207 -1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.290 2.948 -3.024 1.00 0.00 H new ATOM 450 N ARG A 33 -2.208 7.674 2.878 1.00 0.00 N ATOM 451 CA ARG A 33 -2.605 9.045 3.172 1.00 0.00 C ATOM 452 C ARG A 33 -1.608 9.709 4.117 1.00 0.00 C ATOM 453 O ARG A 33 -1.697 10.908 4.386 1.00 0.00 O ATOM 454 CB ARG A 33 -4.005 9.072 3.788 1.00 0.00 C ATOM 455 CG ARG A 33 -4.995 8.153 3.091 1.00 0.00 C ATOM 456 CD ARG A 33 -6.425 8.643 3.262 1.00 0.00 C ATOM 457 NE ARG A 33 -6.703 9.818 2.440 1.00 0.00 N ATOM 458 CZ ARG A 33 -6.816 9.779 1.117 1.00 0.00 C ATOM 459 NH1 ARG A 33 -6.675 8.630 0.470 1.00 0.00 N ATOM 460 NH2 ARG A 33 -7.070 10.891 0.439 1.00 0.00 N ATOM 0 H ARG A 33 -2.868 6.966 3.199 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.617 9.602 2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.936 8.788 4.838 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.386 10.093 3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.754 8.094 2.030 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.904 7.145 3.495 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.116 7.843 2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.603 8.884 4.310 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.817 10.718 2.907 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.479 7.774 0.988 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.762 8.603 -0.546 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.179 11.776 0.934 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.157 10.860 -0.577 1.00 0.00 H new ATOM 474 N ILE A 34 -0.661 8.923 4.617 1.00 0.00 N ATOM 475 CA ILE A 34 0.352 9.436 5.532 1.00 0.00 C ATOM 476 C ILE A 34 1.550 9.990 4.769 1.00 0.00 C ATOM 477 O ILE A 34 2.208 10.927 5.222 1.00 0.00 O ATOM 478 CB ILE A 34 0.836 8.344 6.504 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.830 7.413 5.806 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.346 7.554 7.046 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.410 6.355 6.718 1.00 0.00 C ATOM 0 H ILE A 34 -0.574 7.929 4.404 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.114 10.238 6.103 1.00 0.00 H new ATOM 0 HB ILE A 34 1.342 8.824 7.342 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.332 6.925 4.968 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.643 8.008 5.391 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.013 6.786 7.731 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.021 8.226 7.576 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.878 7.083 6.220 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.106 5.732 6.156 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.937 6.835 7.543 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.606 5.735 7.113 1.00 0.00 H new ATOM 493 N HIS A 35 1.828 9.406 3.608 1.00 0.00 N ATOM 494 CA HIS A 35 2.946 9.843 2.780 1.00 0.00 C ATOM 495 C HIS A 35 2.625 11.164 2.087 1.00 0.00 C ATOM 496 O HIS A 35 3.464 12.064 2.022 1.00 0.00 O ATOM 497 CB HIS A 35 3.286 8.776 1.739 1.00 0.00 C ATOM 498 CG HIS A 35 3.779 7.494 2.335 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.989 7.383 2.988 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.218 6.262 2.375 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.151 6.140 3.402 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.090 5.439 3.043 1.00 0.00 N ATOM 0 H HIS A 35 1.294 8.629 3.219 1.00 0.00 H new ATOM 0 HA HIS A 35 3.809 9.994 3.429 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.400 8.571 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.046 9.169 1.063 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.262 5.980 1.959 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.006 5.760 3.942 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.943 4.447 3.232 1.00 0.00 H new