USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 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 52 SER OG : rot 162:sc= 2.24 USER MOD Set 1.2: A 55 SER OG : rot -65:sc= 1.29 USER MOD Set 2.1: A 29 SER OG : rot -120:sc= -0.0989 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 1.07 K(o=0.98,f=-7.9!) USER MOD Single : A 16 GLN : amide:sc= 0.906 K(o=0.91,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.13 K(o=1.1,f=-0.021) USER MOD Single : A 34 GLN : amide:sc= 0.267 K(o=0.27,f=-8.5!) USER MOD Single : A 40 TYR OH : rot -46:sc= 1.03 USER MOD Single : A 46 ASN : amide:sc= -0.673 X(o=-0.67,f=-0.94) USER MOD Single : A 48 ASN : amide:sc= 1.72 K(o=1.7,f=-7.1!) USER MOD Single : A 49 ASN : amide:sc= 0.659 K(o=0.66,f=-10!) USER MOD Single : A 51 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0.03) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.933 -1.049 0.739 1.00 1.00 N ATOM 115 CA ALA A 9 -7.112 0.105 0.419 1.00 1.00 C ATOM 116 C ALA A 9 -5.979 -0.312 -0.511 1.00 1.00 C ATOM 117 O ALA A 9 -5.800 0.313 -1.546 1.00 1.00 O ATOM 118 CB ALA A 9 -6.515 0.742 1.677 1.00 1.00 C ATOM 0 HA ALA A 9 -7.752 0.841 -0.068 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -5.907 1.602 1.396 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.319 1.066 2.337 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -5.893 0.012 2.194 1.00 1.00 H new ATOM 124 N CYS A 10 -5.266 -1.394 -0.208 1.00 1.00 N ATOM 125 CA CYS A 10 -4.092 -1.765 -0.986 1.00 1.00 C ATOM 126 C CYS A 10 -4.433 -2.101 -2.442 1.00 1.00 C ATOM 127 O CYS A 10 -3.611 -1.885 -3.330 1.00 1.00 O ATOM 128 CB CYS A 10 -3.332 -2.878 -0.268 1.00 1.00 C ATOM 129 SG CYS A 10 -3.969 -4.559 -0.413 1.00 1.00 S ATOM 0 H CYS A 10 -5.480 -2.024 0.565 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.431 -0.901 -1.054 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.306 -2.875 -0.637 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.290 -2.626 0.792 1.00 1.00 H new ATOM 134 N VAL A 11 -5.647 -2.581 -2.712 1.00 1.00 N ATOM 135 CA VAL A 11 -6.123 -2.823 -4.068 1.00 1.00 C ATOM 136 C VAL A 11 -6.419 -1.470 -4.743 1.00 1.00 C ATOM 137 O VAL A 11 -6.131 -1.303 -5.925 1.00 1.00 O ATOM 138 CB VAL A 11 -7.353 -3.760 -4.018 1.00 1.00 C ATOM 139 CG1 VAL A 11 -7.854 -4.189 -5.407 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.074 -5.048 -3.222 1.00 1.00 C ATOM 0 H VAL A 11 -6.329 -2.813 -1.990 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.366 -3.326 -4.670 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.118 -3.160 -3.525 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -8.718 -4.844 -5.296 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.140 -3.306 -5.979 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.060 -4.721 -5.932 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.967 -5.673 -3.216 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.253 -5.593 -3.688 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.804 -4.791 -2.198 1.00 1.00 H new ATOM 150 N LEU A 12 -6.959 -0.495 -4.004 1.00 1.00 N ATOM 151 CA LEU A 12 -7.328 0.825 -4.500 1.00 1.00 C ATOM 152 C LEU A 12 -6.140 1.630 -5.013 1.00 1.00 C ATOM 153 O LEU A 12 -5.221 1.912 -4.246 1.00 1.00 O ATOM 154 CB LEU A 12 -8.171 1.575 -3.467 1.00 1.00 C ATOM 155 CG LEU A 12 -8.267 3.112 -3.498 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.907 3.678 -4.775 1.00 1.00 C ATOM 157 CD2 LEU A 12 -9.132 3.543 -2.305 1.00 1.00 C ATOM 0 H LEU A 12 -7.156 -0.613 -3.010 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.953 0.679 -5.381 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.187 1.188 -3.541 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.795 1.297 -2.483 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.249 3.499 -3.460 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.936 4.766 -4.716 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.318 3.377 -5.641 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.922 3.293 -4.875 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.222 4.629 -2.295 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -10.123 3.097 -2.394 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -8.666 3.209 -1.378 1.00 1.00 H new ATOM 169 N PRO A 13 -6.170 2.059 -6.286 1.00 1.00 N ATOM 170 CA PRO A 13 -5.162 2.930 -6.868 1.00 1.00 C ATOM 171 C PRO A 13 -4.852 4.157 -5.998 1.00 1.00 C ATOM 172 O PRO A 13 -5.688 4.661 -5.242 1.00 1.00 O ATOM 173 CB PRO A 13 -5.711 3.337 -8.236 1.00 1.00 C ATOM 174 CG PRO A 13 -6.685 2.214 -8.606 1.00 1.00 C ATOM 175 CD PRO A 13 -7.191 1.705 -7.257 1.00 1.00 C ATOM 0 HA PRO A 13 -4.209 2.408 -6.949 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.216 4.302 -8.190 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.913 3.430 -8.973 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -7.502 2.583 -9.226 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.188 1.424 -9.170 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.147 2.162 -7.002 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.349 0.627 -7.281 1.00 1.00 H new ATOM 183 N ALA A 14 -3.628 4.664 -6.140 1.00 1.00 N ATOM 184 CA ALA A 14 -3.143 5.798 -5.367 1.00 1.00 C ATOM 185 C ALA A 14 -3.712 7.103 -5.926 1.00 1.00 C ATOM 186 O ALA A 14 -3.947 7.221 -7.128 1.00 1.00 O ATOM 187 CB ALA A 14 -1.612 5.833 -5.413 1.00 1.00 C ATOM 0 H ALA A 14 -2.944 4.294 -6.800 1.00 1.00 H new ATOM 0 HA ALA A 14 -3.471 5.690 -4.333 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.250 6.682 -4.834 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.214 4.910 -4.991 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.281 5.931 -6.447 1.00 1.00 H new ATOM 193 N VAL A 15 -3.825 8.115 -5.069 1.00 1.00 N ATOM 194 CA VAL A 15 -4.223 9.474 -5.409 1.00 1.00 C ATOM 195 C VAL A 15 -3.233 10.387 -4.701 1.00 1.00 C ATOM 196 O VAL A 15 -2.783 10.091 -3.592 1.00 1.00 O ATOM 197 CB VAL A 15 -5.677 9.726 -4.965 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.090 11.206 -4.921 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.661 8.969 -5.870 1.00 1.00 C ATOM 0 H VAL A 15 -3.632 8.002 -4.074 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.202 9.659 -6.483 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.718 9.356 -3.941 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.128 11.285 -4.598 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.450 11.742 -4.220 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.985 11.643 -5.914 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.682 9.161 -5.539 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.544 9.308 -6.899 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.457 7.900 -5.815 1.00 1.00 H new ATOM 209 N GLN A 16 -2.895 11.494 -5.355 1.00 1.00 N ATOM 210 CA GLN A 16 -1.968 12.478 -4.811 1.00 1.00 C ATOM 211 C GLN A 16 -2.658 13.315 -3.740 1.00 1.00 C ATOM 212 O GLN A 16 -2.134 13.438 -2.640 1.00 1.00 O ATOM 213 CB GLN A 16 -1.409 13.411 -5.893 1.00 1.00 C ATOM 214 CG GLN A 16 -0.625 12.700 -7.001 1.00 1.00 C ATOM 215 CD GLN A 16 0.291 13.713 -7.679 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.106 14.409 -8.604 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.504 13.865 -7.180 1.00 1.00 N ATOM 0 H GLN A 16 -3.257 11.733 -6.278 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.135 11.924 -4.379 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -2.236 13.959 -6.345 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.759 14.147 -5.420 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.039 11.881 -6.584 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.310 12.264 -7.728 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.816 13.275 -6.409 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.129 14.573 -7.566 1.00 1.00 H new ATOM 226 N GLY A 17 -3.802 13.905 -4.086 1.00 1.00 N ATOM 227 CA GLY A 17 -4.549 14.840 -3.261 1.00 1.00 C ATOM 228 C GLY A 17 -4.667 16.190 -3.968 1.00 1.00 C ATOM 229 O GLY A 17 -4.103 16.363 -5.057 1.00 1.00 O ATOM 0 H GLY A 17 -4.248 13.734 -4.987 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.542 14.441 -3.055 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -4.051 14.967 -2.300 1.00 1.00 H new ATOM 233 N PRO A 18 -5.405 17.153 -3.393 1.00 1.00 N ATOM 234 CA PRO A 18 -5.593 18.466 -3.997 1.00 1.00 C ATOM 235 C PRO A 18 -4.373 19.384 -3.829 1.00 1.00 C ATOM 236 O PRO A 18 -4.141 20.245 -4.680 1.00 1.00 O ATOM 237 CB PRO A 18 -6.839 19.040 -3.308 1.00 1.00 C ATOM 238 CG PRO A 18 -6.862 18.363 -1.937 1.00 1.00 C ATOM 239 CD PRO A 18 -6.232 16.994 -2.203 1.00 1.00 C ATOM 0 HA PRO A 18 -5.717 18.388 -5.077 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.777 20.124 -3.215 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.743 18.820 -3.875 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.293 18.930 -1.200 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.878 18.269 -1.553 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.633 16.669 -1.353 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.999 16.236 -2.360 1.00 1.00 H new ATOM 247 N CYS A 19 -3.574 19.218 -2.770 1.00 1.00 N ATOM 248 CA CYS A 19 -2.472 20.128 -2.467 1.00 1.00 C ATOM 249 C CYS A 19 -1.241 19.859 -3.322 1.00 1.00 C ATOM 250 O CYS A 19 -1.045 18.779 -3.883 1.00 1.00 O ATOM 251 CB CYS A 19 -2.099 20.059 -0.986 1.00 1.00 C ATOM 252 SG CYS A 19 -3.547 20.158 0.084 1.00 1.00 S ATOM 0 H CYS A 19 -3.675 18.452 -2.104 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.826 21.131 -2.704 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.567 19.128 -0.790 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -1.416 20.874 -0.746 1.00 1.00 H new ATOM 257 N ARG A 20 -0.386 20.877 -3.400 1.00 1.00 N ATOM 258 CA ARG A 20 0.882 20.892 -4.142 1.00 1.00 C ATOM 259 C ARG A 20 2.114 20.715 -3.251 1.00 1.00 C ATOM 260 O ARG A 20 3.240 20.838 -3.725 1.00 1.00 O ATOM 261 CB ARG A 20 0.968 22.121 -5.060 1.00 1.00 C ATOM 262 CG ARG A 20 0.259 22.060 -6.434 1.00 1.00 C ATOM 263 CD ARG A 20 -1.192 21.559 -6.531 1.00 1.00 C ATOM 264 NE ARG A 20 -1.275 20.098 -6.383 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.249 19.268 -6.775 1.00 1.00 C ATOM 266 NH1 ARG A 20 -3.195 19.654 -7.628 1.00 1.00 N ATOM 267 NH2 ARG A 20 -2.248 18.039 -6.276 1.00 1.00 N ATOM 0 H ARG A 20 -0.564 21.761 -2.924 1.00 1.00 H new ATOM 0 HA ARG A 20 0.885 20.010 -4.783 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.563 22.973 -4.514 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.023 22.329 -5.239 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.284 23.065 -6.856 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.864 21.427 -7.083 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -1.794 22.038 -5.759 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.614 21.852 -7.492 1.00 1.00 H new ATOM 0 HE ARG A 20 -0.482 19.657 -5.918 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -3.189 20.604 -8.000 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -3.925 19.000 -7.910 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -1.522 17.756 -5.618 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -2.974 17.377 -6.550 1.00 1.00 H new ATOM 281 N GLY A 21 1.898 20.500 -1.959 1.00 1.00 N ATOM 282 CA GLY A 21 2.982 20.158 -1.046 1.00 1.00 C ATOM 283 C GLY A 21 3.280 18.708 -1.452 1.00 1.00 C ATOM 284 O GLY A 21 2.372 18.045 -1.952 1.00 1.00 O ATOM 0 H GLY A 21 0.980 20.557 -1.519 1.00 1.00 H new ATOM 0 HA2 GLY A 21 3.848 20.807 -1.177 1.00 1.00 H new ATOM 0 HA3 GLY A 21 2.679 20.237 -0.002 1.00 1.00 H new ATOM 288 N TRP A 22 4.476 18.162 -1.241 1.00 1.00 N ATOM 289 CA TRP A 22 4.813 16.847 -1.742 1.00 1.00 C ATOM 290 C TRP A 22 5.548 16.089 -0.649 1.00 1.00 C ATOM 291 O TRP A 22 6.469 16.606 -0.022 1.00 1.00 O ATOM 292 CB TRP A 22 5.680 16.995 -2.999 1.00 1.00 C ATOM 293 CG TRP A 22 5.076 17.656 -4.216 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.744 18.536 -4.992 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.757 17.507 -4.849 1.00 1.00 C ATOM 296 NE1 TRP A 22 4.940 18.970 -6.023 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.706 18.360 -5.995 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.596 16.739 -4.604 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.582 18.446 -6.834 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.462 16.810 -5.437 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.456 17.655 -6.559 1.00 1.00 C ATOM 0 H TRP A 22 5.226 18.619 -0.723 1.00 1.00 H new ATOM 0 HA TRP A 22 3.916 16.290 -2.013 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.571 17.559 -2.723 1.00 1.00 H new ATOM 0 HB3 TRP A 22 6.011 15.999 -3.293 1.00 1.00 H new ATOM 0 HD1 TRP A 22 6.763 18.854 -4.828 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.224 19.658 -6.721 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.578 16.077 -3.751 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.585 19.114 -7.682 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.592 16.211 -5.211 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.591 17.696 -7.205 1.00 1.00 H new ATOM 312 N GLU A 23 5.105 14.862 -0.453 1.00 1.00 N ATOM 313 CA GLU A 23 5.518 13.881 0.540 1.00 1.00 C ATOM 314 C GLU A 23 5.655 12.532 -0.205 1.00 1.00 C ATOM 315 O GLU A 23 4.678 12.083 -0.806 1.00 1.00 O ATOM 316 CB GLU A 23 4.436 13.889 1.646 1.00 1.00 C ATOM 317 CG GLU A 23 4.342 12.659 2.552 1.00 1.00 C ATOM 318 CD GLU A 23 5.438 12.440 3.592 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.600 12.811 3.357 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.081 11.792 4.611 1.00 1.00 O ATOM 0 H GLU A 23 4.368 14.485 -1.048 1.00 1.00 H new ATOM 0 HA GLU A 23 6.475 14.087 1.020 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.608 14.760 2.278 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.467 14.029 1.167 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.389 12.706 3.079 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.310 11.777 1.913 1.00 1.00 H new ATOM 327 N PRO A 24 6.834 11.884 -0.265 1.00 1.00 N ATOM 328 CA PRO A 24 6.988 10.550 -0.854 1.00 1.00 C ATOM 329 C PRO A 24 6.262 9.519 0.010 1.00 1.00 C ATOM 330 O PRO A 24 6.517 9.370 1.208 1.00 1.00 O ATOM 331 CB PRO A 24 8.499 10.303 -0.907 1.00 1.00 C ATOM 332 CG PRO A 24 9.047 11.148 0.243 1.00 1.00 C ATOM 333 CD PRO A 24 8.100 12.346 0.286 1.00 1.00 C ATOM 0 HA PRO A 24 6.554 10.471 -1.851 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.737 9.247 -0.776 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.921 10.609 -1.864 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.041 10.598 1.184 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.076 11.456 0.060 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.972 12.704 1.307 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.498 13.177 -0.296 1.00 1.00 H new ATOM 341 N ARG A 25 5.359 8.776 -0.621 1.00 1.00 N ATOM 342 CA ARG A 25 4.648 7.659 -0.019 1.00 1.00 C ATOM 343 C ARG A 25 4.791 6.456 -0.931 1.00 1.00 C ATOM 344 O ARG A 25 5.454 6.520 -1.965 1.00 1.00 O ATOM 345 CB ARG A 25 3.181 8.040 0.254 1.00 1.00 C ATOM 346 CG ARG A 25 3.035 9.128 1.326 1.00 1.00 C ATOM 347 CD ARG A 25 3.499 8.681 2.721 1.00 1.00 C ATOM 348 NE ARG A 25 3.394 9.764 3.714 1.00 1.00 N ATOM 349 CZ ARG A 25 2.334 10.172 4.420 1.00 1.00 C ATOM 350 NH1 ARG A 25 1.165 9.549 4.350 1.00 1.00 N ATOM 351 NH2 ARG A 25 2.475 11.225 5.217 1.00 1.00 N ATOM 0 H ARG A 25 5.096 8.941 -1.593 1.00 1.00 H new ATOM 0 HA ARG A 25 5.075 7.402 0.950 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.723 8.386 -0.672 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.633 7.152 0.568 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.610 10.004 1.024 1.00 1.00 H new ATOM 0 HG3 ARG A 25 1.991 9.435 1.380 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.899 7.832 3.047 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.532 8.339 2.666 1.00 1.00 H new ATOM 0 HE ARG A 25 4.257 10.279 3.889 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.056 8.735 3.745 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.375 9.884 4.901 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.375 11.701 5.279 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.683 11.558 5.767 1.00 1.00 H new ATOM 365 N TRP A 26 4.199 5.348 -0.524 1.00 1.00 N ATOM 366 CA TRP A 26 4.207 4.062 -1.182 1.00 1.00 C ATOM 367 C TRP A 26 2.760 3.597 -1.254 1.00 1.00 C ATOM 368 O TRP A 26 1.990 3.888 -0.339 1.00 1.00 O ATOM 369 CB TRP A 26 5.104 3.116 -0.373 1.00 1.00 C ATOM 370 CG TRP A 26 6.568 3.317 -0.598 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.354 4.265 -0.038 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.416 2.595 -1.524 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.634 4.161 -0.546 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.717 3.172 -1.505 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.187 1.520 -2.398 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.746 2.704 -2.339 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.166 1.138 -3.324 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.456 1.681 -3.260 1.00 1.00 C ATOM 0 H TRP A 26 3.660 5.326 0.342 1.00 1.00 H new ATOM 0 HA TRP A 26 4.609 4.097 -2.194 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.889 3.248 0.687 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.847 2.087 -0.624 1.00 1.00 H new ATOM 0 HD1 TRP A 26 7.031 4.991 0.693 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.419 4.742 -0.250 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.250 0.984 -2.356 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.740 3.121 -2.274 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 7.925 0.419 -4.093 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.229 1.314 -3.919 1.00 1.00 H new ATOM 389 N ALA A 27 2.383 2.913 -2.331 1.00 1.00 N ATOM 390 CA ALA A 27 1.067 2.310 -2.490 1.00 1.00 C ATOM 391 C ALA A 27 1.228 0.972 -3.195 1.00 1.00 C ATOM 392 O ALA A 27 2.127 0.820 -4.035 1.00 1.00 O ATOM 393 CB ALA A 27 0.142 3.219 -3.306 1.00 1.00 C ATOM 0 H ALA A 27 2.997 2.761 -3.131 1.00 1.00 H new ATOM 0 HA ALA A 27 0.617 2.169 -1.507 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.834 2.745 -3.410 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.029 4.175 -2.795 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.573 3.384 -4.294 1.00 1.00 H new ATOM 399 N TYR A 28 0.350 0.031 -2.869 1.00 1.00 N ATOM 400 CA TYR A 28 0.279 -1.264 -3.523 1.00 1.00 C ATOM 401 C TYR A 28 -0.523 -1.123 -4.811 1.00 1.00 C ATOM 402 O TYR A 28 -1.415 -0.285 -4.932 1.00 1.00 O ATOM 403 CB TYR A 28 -0.358 -2.289 -2.581 1.00 1.00 C ATOM 404 CG TYR A 28 -0.373 -3.720 -3.100 1.00 1.00 C ATOM 405 CD1 TYR A 28 -1.399 -4.166 -3.958 1.00 1.00 C ATOM 406 CD2 TYR A 28 0.615 -4.631 -2.680 1.00 1.00 C ATOM 407 CE1 TYR A 28 -1.461 -5.508 -4.367 1.00 1.00 C ATOM 408 CE2 TYR A 28 0.579 -5.966 -3.114 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.470 -6.416 -3.941 1.00 1.00 C ATOM 410 OH TYR A 28 -0.539 -7.730 -4.282 1.00 1.00 O ATOM 0 H TYR A 28 -0.343 0.151 -2.130 1.00 1.00 H new ATOM 0 HA TYR A 28 1.280 -1.617 -3.770 1.00 1.00 H new ATOM 0 HB2 TYR A 28 0.177 -2.269 -1.632 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.384 -1.983 -2.375 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -2.146 -3.467 -4.305 1.00 1.00 H new ATOM 0 HD2 TYR A 28 1.404 -4.301 -2.021 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -2.265 -5.843 -5.006 1.00 1.00 H new ATOM 0 HE2 TYR A 28 1.358 -6.651 -2.813 1.00 1.00 H new ATOM 0 HH TYR A 28 0.228 -8.207 -3.902 1.00 1.00 H new ATOM 420 N SER A 29 -0.061 -1.770 -5.867 1.00 1.00 N ATOM 421 CA SER A 29 -0.731 -1.887 -7.145 1.00 1.00 C ATOM 422 C SER A 29 -1.030 -3.360 -7.396 1.00 1.00 C ATOM 423 O SER A 29 -0.062 -4.098 -7.589 1.00 1.00 O ATOM 424 CB SER A 29 0.157 -1.176 -8.150 1.00 1.00 C ATOM 425 OG SER A 29 -0.075 0.197 -7.885 1.00 1.00 O ATOM 0 H SER A 29 0.838 -2.252 -5.852 1.00 1.00 H new ATOM 0 HA SER A 29 -1.708 -1.408 -7.209 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.206 -1.439 -8.015 1.00 1.00 H new ATOM 0 HB3 SER A 29 -0.108 -1.437 -9.175 1.00 1.00 H new ATOM 0 HG SER A 29 -0.431 0.630 -8.689 1.00 1.00 H new ATOM 431 N PRO A 30 -2.299 -3.803 -7.442 1.00 1.00 N ATOM 432 CA PRO A 30 -2.623 -5.187 -7.763 1.00 1.00 C ATOM 433 C PRO A 30 -2.278 -5.497 -9.222 1.00 1.00 C ATOM 434 O PRO A 30 -1.763 -6.576 -9.500 1.00 1.00 O ATOM 435 CB PRO A 30 -4.118 -5.346 -7.471 1.00 1.00 C ATOM 436 CG PRO A 30 -4.668 -3.937 -7.669 1.00 1.00 C ATOM 437 CD PRO A 30 -3.520 -3.033 -7.227 1.00 1.00 C ATOM 0 HA PRO A 30 -2.043 -5.893 -7.168 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.586 -6.059 -8.149 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.293 -5.707 -6.458 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.942 -3.757 -8.709 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.563 -3.769 -7.070 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.506 -2.109 -7.805 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.625 -2.752 -6.179 1.00 1.00 H new ATOM 445 N LEU A 31 -2.439 -4.531 -10.137 1.00 1.00 N ATOM 446 CA LEU A 31 -2.036 -4.668 -11.539 1.00 1.00 C ATOM 447 C LEU A 31 -0.533 -4.874 -11.710 1.00 1.00 C ATOM 448 O LEU A 31 -0.091 -5.399 -12.728 1.00 1.00 O ATOM 449 CB LEU A 31 -2.490 -3.452 -12.348 1.00 1.00 C ATOM 450 CG LEU A 31 -3.967 -3.559 -12.754 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.420 -2.200 -13.275 1.00 1.00 C ATOM 452 CD2 LEU A 31 -4.208 -4.605 -13.855 1.00 1.00 C ATOM 0 H LEU A 31 -2.856 -3.626 -9.921 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.527 -5.565 -11.915 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.339 -2.547 -11.760 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.873 -3.358 -13.242 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.530 -3.871 -11.874 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.468 -2.254 -13.569 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.301 -1.452 -12.491 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -3.815 -1.921 -14.138 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -5.269 -4.636 -14.101 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.637 -4.336 -14.744 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.888 -5.585 -13.502 1.00 1.00 H new ATOM 464 N LEU A 32 0.263 -4.441 -10.732 1.00 1.00 N ATOM 465 CA LEU A 32 1.702 -4.673 -10.687 1.00 1.00 C ATOM 466 C LEU A 32 2.039 -5.791 -9.697 1.00 1.00 C ATOM 467 O LEU A 32 3.197 -6.204 -9.634 1.00 1.00 O ATOM 468 CB LEU A 32 2.373 -3.361 -10.245 1.00 1.00 C ATOM 469 CG LEU A 32 2.534 -2.337 -11.383 1.00 1.00 C ATOM 470 CD1 LEU A 32 2.886 -0.963 -10.799 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.635 -2.748 -12.371 1.00 1.00 C ATOM 0 H LEU A 32 -0.084 -3.909 -9.934 1.00 1.00 H new ATOM 0 HA LEU A 32 2.062 -4.979 -11.669 1.00 1.00 H new ATOM 0 HB2 LEU A 32 1.784 -2.913 -9.445 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.355 -3.587 -9.829 1.00 1.00 H new ATOM 0 HG LEU A 32 1.586 -2.295 -11.919 1.00 1.00 H new ATOM 0 HD11 LEU A 32 2.999 -0.242 -11.608 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.089 -0.637 -10.131 1.00 1.00 H new ATOM 0 HD13 LEU A 32 3.821 -1.033 -10.242 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.716 -1.998 -13.158 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.586 -2.825 -11.844 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.386 -3.713 -12.813 1.00 1.00 H new ATOM 483 N GLN A 33 1.036 -6.271 -8.949 1.00 1.00 N ATOM 484 CA GLN A 33 1.076 -7.221 -7.847 1.00 1.00 C ATOM 485 C GLN A 33 2.259 -6.861 -6.938 1.00 1.00 C ATOM 486 O GLN A 33 2.995 -7.739 -6.483 1.00 1.00 O ATOM 487 CB GLN A 33 1.061 -8.661 -8.397 1.00 1.00 C ATOM 488 CG GLN A 33 0.590 -9.676 -7.340 1.00 1.00 C ATOM 489 CD GLN A 33 1.605 -10.781 -7.058 1.00 1.00 C ATOM 490 OE1 GLN A 33 1.410 -11.946 -7.400 1.00 1.00 O ATOM 491 NE2 GLN A 33 2.710 -10.473 -6.402 1.00 1.00 N ATOM 0 H GLN A 33 0.079 -5.966 -9.126 1.00 1.00 H new ATOM 0 HA GLN A 33 0.189 -7.164 -7.216 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.404 -8.711 -9.266 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.061 -8.930 -8.738 1.00 1.00 H new ATOM 0 HG2 GLN A 33 0.374 -9.147 -6.412 1.00 1.00 H new ATOM 0 HG3 GLN A 33 -0.344 -10.129 -7.674 1.00 1.00 H new ATOM 0 HE21 GLN A 33 2.880 -9.509 -6.114 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.392 -11.199 -6.183 1.00 1.00 H new ATOM 500 N GLN A 34 2.473 -5.562 -6.703 1.00 1.00 N ATOM 501 CA GLN A 34 3.643 -5.075 -5.981 1.00 1.00 C ATOM 502 C GLN A 34 3.384 -3.647 -5.515 1.00 1.00 C ATOM 503 O GLN A 34 2.479 -2.977 -6.022 1.00 1.00 O ATOM 504 CB GLN A 34 4.787 -5.057 -7.014 1.00 1.00 C ATOM 505 CG GLN A 34 6.224 -5.077 -6.504 1.00 1.00 C ATOM 506 CD GLN A 34 7.266 -5.029 -7.623 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.395 -4.596 -7.397 1.00 1.00 O ATOM 508 NE2 GLN A 34 6.954 -5.469 -8.835 1.00 1.00 N ATOM 0 H GLN A 34 1.839 -4.824 -7.009 1.00 1.00 H new ATOM 0 HA GLN A 34 3.875 -5.695 -5.115 1.00 1.00 H new ATOM 0 HB2 GLN A 34 4.655 -5.917 -7.670 1.00 1.00 H new ATOM 0 HB3 GLN A 34 4.665 -4.165 -7.629 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.377 -4.228 -5.838 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.379 -5.979 -5.912 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.018 -5.828 -9.022 1.00 1.00 H new ATOM 0 HE22 GLN A 34 7.650 -5.448 -9.580 1.00 1.00 H new ATOM 517 N CYS A 35 4.248 -3.129 -4.650 1.00 1.00 N ATOM 518 CA CYS A 35 4.193 -1.741 -4.217 1.00 1.00 C ATOM 519 C CYS A 35 5.182 -0.874 -4.976 1.00 1.00 C ATOM 520 O CYS A 35 6.295 -1.289 -5.316 1.00 1.00 O ATOM 521 CB CYS A 35 4.441 -1.608 -2.721 1.00 1.00 C ATOM 522 SG CYS A 35 3.097 -2.233 -1.698 1.00 1.00 S ATOM 0 H CYS A 35 5.008 -3.663 -4.229 1.00 1.00 H new ATOM 0 HA CYS A 35 3.184 -1.391 -4.436 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.357 -2.142 -2.466 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.607 -0.557 -2.483 1.00 1.00 H new ATOM 527 N HIS A 36 4.797 0.386 -5.162 1.00 1.00 N ATOM 528 CA HIS A 36 5.620 1.411 -5.804 1.00 1.00 C ATOM 529 C HIS A 36 5.573 2.714 -4.997 1.00 1.00 C ATOM 530 O HIS A 36 4.567 2.958 -4.327 1.00 1.00 O ATOM 531 CB HIS A 36 5.153 1.622 -7.256 1.00 1.00 C ATOM 532 CG HIS A 36 3.757 2.187 -7.386 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.387 3.501 -7.143 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.631 1.483 -7.719 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.051 3.586 -7.292 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.582 2.376 -7.656 1.00 1.00 N ATOM 0 H HIS A 36 3.885 0.732 -4.865 1.00 1.00 H new ATOM 0 HA HIS A 36 6.658 1.080 -5.830 1.00 1.00 H new ATOM 0 HB2 HIS A 36 5.852 2.293 -7.756 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.196 0.668 -7.781 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.014 4.266 -6.896 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.575 0.436 -7.979 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.455 4.475 -7.145 1.00 1.00 H new ATOM 0 HE2 HIS A 36 0.606 2.156 -7.854 1.00 1.00 H new ATOM 545 N PRO A 37 6.610 3.568 -5.064 1.00 1.00 N ATOM 546 CA PRO A 37 6.570 4.879 -4.435 1.00 1.00 C ATOM 547 C PRO A 37 5.642 5.794 -5.241 1.00 1.00 C ATOM 548 O PRO A 37 5.241 5.438 -6.357 1.00 1.00 O ATOM 549 CB PRO A 37 8.007 5.403 -4.433 1.00 1.00 C ATOM 550 CG PRO A 37 8.790 4.499 -5.390 1.00 1.00 C ATOM 551 CD PRO A 37 7.817 3.421 -5.862 1.00 1.00 C ATOM 0 HA PRO A 37 6.185 4.838 -3.416 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.043 6.442 -4.761 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.432 5.370 -3.430 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.176 5.070 -6.235 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.649 4.054 -4.888 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.596 3.537 -6.923 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.248 2.428 -5.733 1.00 1.00 H new ATOM 559 N PHE A 38 5.294 6.965 -4.710 1.00 1.00 N ATOM 560 CA PHE A 38 4.531 7.977 -5.424 1.00 1.00 C ATOM 561 C PHE A 38 4.689 9.291 -4.674 1.00 1.00 C ATOM 562 O PHE A 38 5.063 9.294 -3.499 1.00 1.00 O ATOM 563 CB PHE A 38 3.048 7.593 -5.603 1.00 1.00 C ATOM 564 CG PHE A 38 2.141 7.644 -4.383 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.165 6.616 -3.418 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.191 8.677 -4.269 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.226 6.619 -2.369 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.254 8.667 -3.224 1.00 1.00 C ATOM 569 CZ PHE A 38 0.265 7.636 -2.273 1.00 1.00 C ATOM 0 H PHE A 38 5.540 7.237 -3.758 1.00 1.00 H new ATOM 0 HA PHE A 38 4.920 8.071 -6.438 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.623 8.250 -6.362 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.012 6.580 -6.003 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.901 5.829 -3.483 1.00 1.00 H new ATOM 0 HD2 PHE A 38 1.183 9.481 -4.990 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.246 5.831 -1.631 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.479 9.457 -3.152 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.461 7.625 -1.473 1.00 1.00 H new ATOM 579 N VAL A 39 4.425 10.405 -5.352 1.00 1.00 N ATOM 580 CA VAL A 39 4.415 11.701 -4.705 1.00 1.00 C ATOM 581 C VAL A 39 2.974 11.890 -4.242 1.00 1.00 C ATOM 582 O VAL A 39 2.064 11.996 -5.067 1.00 1.00 O ATOM 583 CB VAL A 39 4.897 12.794 -5.678 1.00 1.00 C ATOM 584 CG1 VAL A 39 4.945 14.132 -4.947 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.306 12.507 -6.225 1.00 1.00 C ATOM 0 H VAL A 39 4.216 10.429 -6.350 1.00 1.00 H new ATOM 0 HA VAL A 39 5.098 11.768 -3.858 1.00 1.00 H new ATOM 0 HB VAL A 39 4.196 12.815 -6.512 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.286 14.909 -5.632 1.00 1.00 H new ATOM 0 HG12 VAL A 39 3.949 14.382 -4.581 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.634 14.062 -4.106 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.601 13.305 -6.906 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.014 12.455 -5.398 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.302 11.557 -6.759 1.00 1.00 H new ATOM 595 N TYR A 40 2.772 11.912 -2.933 1.00 1.00 N ATOM 596 CA TYR A 40 1.514 12.196 -2.270 1.00 1.00 C ATOM 597 C TYR A 40 1.532 13.681 -1.894 1.00 1.00 C ATOM 598 O TYR A 40 2.603 14.277 -1.775 1.00 1.00 O ATOM 599 CB TYR A 40 1.431 11.245 -1.073 1.00 1.00 C ATOM 600 CG TYR A 40 0.446 11.590 0.011 1.00 1.00 C ATOM 601 CD1 TYR A 40 -0.933 11.655 -0.249 1.00 1.00 C ATOM 602 CD2 TYR A 40 0.933 11.848 1.301 1.00 1.00 C ATOM 603 CE1 TYR A 40 -1.815 12.002 0.786 1.00 1.00 C ATOM 604 CE2 TYR A 40 0.051 12.125 2.350 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.333 12.207 2.095 1.00 1.00 C ATOM 606 OH TYR A 40 -2.191 12.503 3.098 1.00 1.00 O ATOM 0 H TYR A 40 3.524 11.721 -2.271 1.00 1.00 H new ATOM 0 HA TYR A 40 0.627 12.032 -2.883 1.00 1.00 H new ATOM 0 HB2 TYR A 40 1.187 10.251 -1.447 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.421 11.182 -0.622 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.311 11.440 -1.237 1.00 1.00 H new ATOM 0 HD2 TYR A 40 1.997 11.833 1.485 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -2.869 12.113 0.579 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.428 12.275 3.351 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.816 13.196 2.800 1.00 1.00 H new ATOM 616 N GLY A 41 0.361 14.291 -1.713 1.00 1.00 N ATOM 617 CA GLY A 41 0.235 15.724 -1.484 1.00 1.00 C ATOM 618 C GLY A 41 0.182 16.139 -0.016 1.00 1.00 C ATOM 619 O GLY A 41 0.000 17.321 0.276 1.00 1.00 O ATOM 0 H GLY A 41 -0.532 13.798 -1.722 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.077 16.228 -1.959 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.669 16.078 -1.979 1.00 1.00 H new ATOM 623 N GLY A 42 0.293 15.188 0.914 1.00 1.00 N ATOM 624 CA GLY A 42 0.303 15.401 2.359 1.00 1.00 C ATOM 625 C GLY A 42 -1.084 15.643 2.949 1.00 1.00 C ATOM 626 O GLY A 42 -1.356 15.178 4.052 1.00 1.00 O ATOM 0 H GLY A 42 0.382 14.203 0.666 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.748 14.532 2.843 1.00 1.00 H new ATOM 0 HA3 GLY A 42 0.940 16.255 2.588 1.00 1.00 H new ATOM 630 N CYS A 43 -1.934 16.379 2.240 1.00 1.00 N ATOM 631 CA CYS A 43 -3.335 16.610 2.553 1.00 1.00 C ATOM 632 C CYS A 43 -4.154 15.438 1.976 1.00 1.00 C ATOM 633 O CYS A 43 -3.572 14.403 1.638 1.00 1.00 O ATOM 634 CB CYS A 43 -3.744 18.001 2.088 1.00 1.00 C ATOM 635 SG CYS A 43 -3.980 18.199 0.320 1.00 1.00 S ATOM 0 H CYS A 43 -1.645 16.855 1.385 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.531 16.617 3.625 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.672 18.273 2.591 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.984 18.710 2.415 1.00 1.00 H new ATOM 640 N GLU A 44 -5.485 15.515 2.020 1.00 1.00 N ATOM 641 CA GLU A 44 -6.455 14.481 1.637 1.00 1.00 C ATOM 642 C GLU A 44 -5.983 13.608 0.461 1.00 1.00 C ATOM 643 O GLU A 44 -5.543 14.112 -0.571 1.00 1.00 O ATOM 644 CB GLU A 44 -7.797 15.110 1.235 1.00 1.00 C ATOM 645 CG GLU A 44 -8.388 16.034 2.301 1.00 1.00 C ATOM 646 CD GLU A 44 -7.800 17.445 2.201 1.00 1.00 C ATOM 647 OE1 GLU A 44 -8.155 18.173 1.249 1.00 1.00 O ATOM 648 OE2 GLU A 44 -6.905 17.736 3.027 1.00 1.00 O ATOM 0 H GLU A 44 -5.950 16.362 2.348 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.563 13.851 2.520 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.661 15.675 0.312 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.511 14.315 1.020 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.471 16.080 2.186 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.190 15.624 3.291 1.00 1.00 H new ATOM 655 N GLY A 45 -6.136 12.292 0.591 1.00 1.00 N ATOM 656 CA GLY A 45 -5.808 11.281 -0.405 1.00 1.00 C ATOM 657 C GLY A 45 -6.426 9.961 0.058 1.00 1.00 C ATOM 658 O GLY A 45 -7.229 9.966 0.995 1.00 1.00 O ATOM 0 H GLY A 45 -6.514 11.882 1.445 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.198 11.565 -1.382 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.728 11.182 -0.510 1.00 1.00 H new ATOM 662 N ASN A 46 -6.054 8.832 -0.554 1.00 1.00 N ATOM 663 CA ASN A 46 -6.710 7.561 -0.227 1.00 1.00 C ATOM 664 C ASN A 46 -5.906 6.853 0.861 1.00 1.00 C ATOM 665 O ASN A 46 -4.802 7.265 1.224 1.00 1.00 O ATOM 666 CB ASN A 46 -6.851 6.589 -1.421 1.00 1.00 C ATOM 667 CG ASN A 46 -7.431 7.175 -2.704 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.927 8.292 -2.736 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.384 6.442 -3.802 1.00 1.00 N ATOM 0 H ASN A 46 -5.321 8.770 -1.261 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.718 7.819 0.096 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.867 6.179 -1.647 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.480 5.755 -1.111 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -7.761 6.808 -4.676 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -6.970 5.510 -3.776 1.00 1.00 H new ATOM 676 N GLY A 47 -6.456 5.735 1.330 1.00 1.00 N ATOM 677 CA GLY A 47 -5.921 4.960 2.446 1.00 1.00 C ATOM 678 C GLY A 47 -4.759 4.060 2.037 1.00 1.00 C ATOM 679 O GLY A 47 -4.043 3.568 2.903 1.00 1.00 O ATOM 0 H GLY A 47 -7.306 5.334 0.935 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.589 5.641 3.229 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.716 4.348 2.872 1.00 1.00 H new ATOM 683 N ASN A 48 -4.566 3.834 0.734 1.00 1.00 N ATOM 684 CA ASN A 48 -3.427 3.100 0.192 1.00 1.00 C ATOM 685 C ASN A 48 -2.248 4.055 0.262 1.00 1.00 C ATOM 686 O ASN A 48 -1.922 4.736 -0.717 1.00 1.00 O ATOM 687 CB ASN A 48 -3.727 2.668 -1.241 1.00 1.00 C ATOM 688 CG ASN A 48 -2.698 1.672 -1.782 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.665 1.399 -1.179 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.957 1.096 -2.935 1.00 1.00 N ATOM 0 H ASN A 48 -5.211 4.164 0.016 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.212 2.190 0.751 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.719 2.218 -1.281 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.750 3.547 -1.885 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.299 0.423 -3.328 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.816 1.323 -3.437 1.00 1.00 H new ATOM 697 N ASN A 49 -1.679 4.188 1.456 1.00 1.00 N ATOM 698 CA ASN A 49 -0.649 5.164 1.714 1.00 1.00 C ATOM 699 C ASN A 49 0.302 4.640 2.788 1.00 1.00 C ATOM 700 O ASN A 49 -0.057 4.533 3.958 1.00 1.00 O ATOM 701 CB ASN A 49 -1.409 6.424 2.165 1.00 1.00 C ATOM 702 CG ASN A 49 -0.565 7.667 2.078 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.601 7.657 2.447 1.00 1.00 O ATOM 704 ND2 ASN A 49 -1.130 8.769 1.611 1.00 1.00 N ATOM 0 H ASN A 49 -1.925 3.618 2.265 1.00 1.00 H new ATOM 0 HA ASN A 49 -0.027 5.378 0.845 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.299 6.549 1.547 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.750 6.291 3.192 1.00 1.00 H new ATOM 0 HD21 ASN A 49 -0.591 9.633 1.553 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -2.104 8.754 1.309 1.00 1.00 H new ATOM 711 N PHE A 50 1.544 4.379 2.394 1.00 1.00 N ATOM 712 CA PHE A 50 2.595 3.760 3.194 1.00 1.00 C ATOM 713 C PHE A 50 3.816 4.673 3.166 1.00 1.00 C ATOM 714 O PHE A 50 3.972 5.478 2.247 1.00 1.00 O ATOM 715 CB PHE A 50 2.882 2.363 2.600 1.00 1.00 C ATOM 716 CG PHE A 50 1.691 1.431 2.754 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.447 0.792 3.983 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.758 1.296 1.706 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.263 0.055 4.170 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.413 0.542 1.889 1.00 1.00 C ATOM 721 CZ PHE A 50 -0.671 -0.066 3.127 1.00 1.00 C ATOM 0 H PHE A 50 1.863 4.607 1.452 1.00 1.00 H new ATOM 0 HA PHE A 50 2.304 3.630 4.236 1.00 1.00 H new ATOM 0 HB2 PHE A 50 3.133 2.461 1.544 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.750 1.929 3.095 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.168 0.867 4.783 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.945 1.775 0.756 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.071 -0.420 5.121 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.115 0.430 1.076 1.00 1.00 H new ATOM 0 HZ PHE A 50 -1.583 -0.624 3.278 1.00 1.00 H new ATOM 731 N HIS A 51 4.716 4.563 4.146 1.00 1.00 N ATOM 732 CA HIS A 51 5.976 5.316 4.117 1.00 1.00 C ATOM 733 C HIS A 51 7.118 4.518 3.505 1.00 1.00 C ATOM 734 O HIS A 51 8.145 5.124 3.201 1.00 1.00 O ATOM 735 CB HIS A 51 6.386 5.820 5.510 1.00 1.00 C ATOM 736 CG HIS A 51 5.696 7.092 5.943 1.00 1.00 C ATOM 737 ND1 HIS A 51 6.107 8.371 5.599 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.665 7.196 6.837 1.00 1.00 C ATOM 739 CE1 HIS A 51 5.358 9.237 6.307 1.00 1.00 C ATOM 740 NE2 HIS A 51 4.460 8.550 7.046 1.00 1.00 N ATOM 0 H HIS A 51 4.599 3.965 4.964 1.00 1.00 H new ATOM 0 HA HIS A 51 5.783 6.179 3.480 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.175 5.040 6.242 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.464 5.984 5.521 1.00 1.00 H new ATOM 0 HD2 HIS A 51 4.119 6.382 7.290 1.00 1.00 H new ATOM 0 HE1 HIS A 51 5.459 10.312 6.287 1.00 1.00 H new ATOM 0 HE2 HIS A 51 3.751 8.959 7.655 1.00 1.00 H new ATOM 749 N SER A 52 6.968 3.217 3.273 1.00 1.00 N ATOM 750 CA SER A 52 8.083 2.405 2.816 1.00 1.00 C ATOM 751 C SER A 52 7.595 1.272 1.932 1.00 1.00 C ATOM 752 O SER A 52 6.424 0.903 1.937 1.00 1.00 O ATOM 753 CB SER A 52 8.881 1.910 4.041 1.00 1.00 C ATOM 754 OG SER A 52 8.021 1.563 5.108 1.00 1.00 O ATOM 0 H SER A 52 6.092 2.709 3.394 1.00 1.00 H new ATOM 0 HA SER A 52 8.754 3.002 2.199 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.483 1.046 3.761 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.572 2.688 4.366 1.00 1.00 H new ATOM 0 HG SER A 52 8.503 0.997 5.746 1.00 1.00 H new ATOM 760 N ARG A 53 8.534 0.733 1.155 1.00 1.00 N ATOM 761 CA ARG A 53 8.334 -0.444 0.322 1.00 1.00 C ATOM 762 C ARG A 53 7.962 -1.623 1.208 1.00 1.00 C ATOM 763 O ARG A 53 6.985 -2.306 0.938 1.00 1.00 O ATOM 764 CB ARG A 53 9.624 -0.691 -0.457 1.00 1.00 C ATOM 765 CG ARG A 53 9.557 -1.954 -1.303 1.00 1.00 C ATOM 766 CD ARG A 53 8.485 -1.963 -2.391 1.00 1.00 C ATOM 767 NE ARG A 53 8.452 -3.289 -3.006 1.00 1.00 N ATOM 768 CZ ARG A 53 8.675 -3.662 -4.265 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.716 -2.786 -5.262 1.00 1.00 N ATOM 770 NH2 ARG A 53 8.854 -4.949 -4.516 1.00 1.00 N ATOM 0 H ARG A 53 9.477 1.115 1.088 1.00 1.00 H new ATOM 0 HA ARG A 53 7.520 -0.302 -0.389 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.826 0.165 -1.101 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.458 -0.768 0.241 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.528 -2.107 -1.774 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.386 -2.804 -0.642 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.512 -1.720 -1.964 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.702 -1.204 -3.142 1.00 1.00 H new ATOM 0 HE ARG A 53 8.221 -4.051 -2.368 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.574 -1.793 -5.075 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.889 -3.106 -6.215 1.00 1.00 H new ATOM 0 HH21 ARG A 53 8.819 -5.627 -3.755 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.027 -5.263 -5.471 1.00 1.00 H new ATOM 784 N GLU A 54 8.782 -1.813 2.232 1.00 1.00 N ATOM 785 CA GLU A 54 8.655 -2.760 3.322 1.00 1.00 C ATOM 786 C GLU A 54 7.256 -2.761 3.907 1.00 1.00 C ATOM 787 O GLU A 54 6.525 -3.710 3.653 1.00 1.00 O ATOM 788 CB GLU A 54 9.753 -2.298 4.300 1.00 1.00 C ATOM 789 CG GLU A 54 9.682 -2.668 5.789 1.00 1.00 C ATOM 790 CD GLU A 54 9.690 -1.350 6.580 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.787 -0.519 6.306 1.00 1.00 O ATOM 792 OE2 GLU A 54 10.674 -1.086 7.297 1.00 1.00 O ATOM 0 H GLU A 54 9.630 -1.254 2.326 1.00 1.00 H new ATOM 0 HA GLU A 54 8.789 -3.801 3.029 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.702 -2.677 3.920 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.798 -1.211 4.241 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.779 -3.240 6.002 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.529 -3.293 6.072 1.00 1.00 H new ATOM 799 N SER A 55 6.842 -1.670 4.545 1.00 1.00 N ATOM 800 CA SER A 55 5.545 -1.639 5.223 1.00 1.00 C ATOM 801 C SER A 55 4.378 -1.932 4.284 1.00 1.00 C ATOM 802 O SER A 55 3.377 -2.494 4.703 1.00 1.00 O ATOM 803 CB SER A 55 5.331 -0.325 5.993 1.00 1.00 C ATOM 804 OG SER A 55 5.471 0.838 5.183 1.00 1.00 O ATOM 0 H SER A 55 7.377 -0.804 4.608 1.00 1.00 H new ATOM 0 HA SER A 55 5.567 -2.449 5.952 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.335 -0.331 6.437 1.00 1.00 H new ATOM 0 HB3 SER A 55 6.046 -0.274 6.814 1.00 1.00 H new ATOM 0 HG SER A 55 6.396 0.907 4.866 1.00 1.00 H new ATOM 810 N CYS A 56 4.487 -1.517 3.028 1.00 1.00 N ATOM 811 CA CYS A 56 3.462 -1.724 2.028 1.00 1.00 C ATOM 812 C CYS A 56 3.326 -3.180 1.626 1.00 1.00 C ATOM 813 O CYS A 56 2.217 -3.714 1.567 1.00 1.00 O ATOM 814 CB CYS A 56 3.887 -0.889 0.815 1.00 1.00 C ATOM 815 SG CYS A 56 2.670 -0.658 -0.489 1.00 1.00 S ATOM 0 H CYS A 56 5.305 -1.020 2.676 1.00 1.00 H new ATOM 0 HA CYS A 56 2.490 -1.429 2.424 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.191 0.095 1.172 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.769 -1.355 0.376 1.00 1.00 H new ATOM 820 N GLU A 57 4.448 -3.805 1.291 1.00 1.00 N ATOM 821 CA GLU A 57 4.430 -5.208 0.906 1.00 1.00 C ATOM 822 C GLU A 57 4.099 -6.080 2.108 1.00 1.00 C ATOM 823 O GLU A 57 3.477 -7.121 1.923 1.00 1.00 O ATOM 824 CB GLU A 57 5.666 -5.610 0.094 1.00 1.00 C ATOM 825 CG GLU A 57 5.573 -4.853 -1.244 1.00 1.00 C ATOM 826 CD GLU A 57 6.423 -5.387 -2.387 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.596 -5.790 -2.196 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.002 -5.159 -3.543 1.00 1.00 O ATOM 0 H GLU A 57 5.370 -3.369 1.278 1.00 1.00 H new ATOM 0 HA GLU A 57 3.619 -5.382 0.198 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.581 -5.349 0.625 1.00 1.00 H new ATOM 0 HB3 GLU A 57 5.689 -6.687 -0.070 1.00 1.00 H new ATOM 0 HG2 GLU A 57 4.531 -4.854 -1.565 1.00 1.00 H new ATOM 0 HG3 GLU A 57 5.852 -3.814 -1.068 1.00 1.00 H new ATOM 835 N ASP A 58 4.521 -5.685 3.311 1.00 1.00 N ATOM 836 CA ASP A 58 4.134 -6.384 4.528 1.00 1.00 C ATOM 837 C ASP A 58 2.652 -6.124 4.852 1.00 1.00 C ATOM 838 O ASP A 58 2.016 -6.997 5.437 1.00 1.00 O ATOM 839 CB ASP A 58 5.054 -5.977 5.687 1.00 1.00 C ATOM 840 CG ASP A 58 5.041 -7.008 6.822 1.00 1.00 C ATOM 841 OD1 ASP A 58 5.408 -8.175 6.539 1.00 1.00 O ATOM 842 OD2 ASP A 58 4.778 -6.603 7.975 1.00 1.00 O ATOM 0 H ASP A 58 5.132 -4.883 3.464 1.00 1.00 H new ATOM 0 HA ASP A 58 4.249 -7.457 4.376 1.00 1.00 H new ATOM 0 HB2 ASP A 58 6.072 -5.859 5.317 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.741 -5.008 6.075 1.00 1.00 H new ATOM 847 N ALA A 59 2.054 -4.987 4.428 1.00 1.00 N ATOM 848 CA ALA A 59 0.626 -4.759 4.643 1.00 1.00 C ATOM 849 C ALA A 59 -0.226 -5.638 3.725 1.00 1.00 C ATOM 850 O ALA A 59 -1.207 -6.216 4.190 1.00 1.00 O ATOM 851 CB ALA A 59 0.273 -3.282 4.446 1.00 1.00 C ATOM 0 H ALA A 59 2.538 -4.231 3.944 1.00 1.00 H new ATOM 0 HA ALA A 59 0.403 -5.035 5.674 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.795 -3.138 4.611 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.835 -2.676 5.156 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.527 -2.980 3.430 1.00 1.00 H new ATOM 857 N CYS A 60 0.130 -5.744 2.438 1.00 1.00 N ATOM 858 CA CYS A 60 -0.528 -6.647 1.501 1.00 1.00 C ATOM 859 C CYS A 60 0.464 -7.617 0.860 1.00 1.00 C ATOM 860 O CYS A 60 0.827 -7.465 -0.314 1.00 1.00 O ATOM 861 CB CYS A 60 -1.387 -5.891 0.487 1.00 1.00 C ATOM 862 SG CYS A 60 -3.011 -5.437 1.146 1.00 1.00 S ATOM 0 H CYS A 60 0.886 -5.201 2.022 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.223 -7.265 2.069 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.862 -4.989 0.173 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.520 -6.508 -0.402 1.00 1.00 H new