USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 180:sc= -3.54! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.39 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.65 K(o=-7,f=-16!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.248 K(o=-7,f=-7.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0305 X(o=-0.031,f=-0.13) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.95! C(o=-3.9!,f=-4.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.346 -1.527 0.533 1.00 0.00 N ATOM 100 CA ARG A 11 15.202 -0.273 -0.197 1.00 0.00 C ATOM 101 C ARG A 11 15.528 0.918 0.699 1.00 0.00 C ATOM 102 O ARG A 11 15.453 0.843 1.926 1.00 0.00 O ATOM 103 CB ARG A 11 13.780 -0.138 -0.744 1.00 0.00 C ATOM 104 CG ARG A 11 13.514 -1.000 -1.968 1.00 0.00 C ATOM 105 CD ARG A 11 14.248 -0.473 -3.191 1.00 0.00 C ATOM 106 NE ARG A 11 15.651 -0.878 -3.204 1.00 0.00 N ATOM 107 CZ ARG A 11 16.555 -0.371 -4.035 1.00 0.00 C ATOM 108 NH1 ARG A 11 16.204 0.556 -4.915 1.00 0.00 N ATOM 109 NH2 ARG A 11 17.812 -0.791 -3.986 1.00 0.00 N ATOM 0 HA ARG A 11 15.906 -0.283 -1.029 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.071 -0.406 0.040 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.595 0.906 -0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.827 -2.025 -1.768 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.443 -1.028 -2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.757 -0.838 -4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.185 0.615 -3.211 1.00 0.00 H new ATOM 0 HE ARG A 11 15.953 -1.589 -2.538 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.238 0.881 -4.955 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.900 0.944 -5.552 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.085 -1.504 -3.310 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.505 -0.401 -4.625 1.00 0.00 H new ATOM 123 N PRO A 12 15.901 2.045 0.074 1.00 0.00 N ATOM 124 CA PRO A 12 16.247 3.273 0.795 1.00 0.00 C ATOM 125 C PRO A 12 15.032 3.922 1.450 1.00 0.00 C ATOM 126 O PRO A 12 15.159 4.639 2.443 1.00 0.00 O ATOM 127 CB PRO A 12 16.812 4.181 -0.300 1.00 0.00 C ATOM 128 CG PRO A 12 16.185 3.690 -1.559 1.00 0.00 C ATOM 129 CD PRO A 12 16.013 2.206 -1.385 1.00 0.00 C ATOM 0 HA PRO A 12 16.944 3.083 1.612 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.563 5.226 -0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.899 4.115 -0.347 1.00 0.00 H new ATOM 0 HG2 PRO A 12 15.225 4.176 -1.732 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.815 3.911 -2.421 1.00 0.00 H new ATOM 0 HD2 PRO A 12 15.124 1.841 -1.899 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.862 1.653 -1.786 1.00 0.00 H new ATOM 137 N PHE A 13 13.855 3.666 0.888 1.00 0.00 N ATOM 138 CA PHE A 13 12.617 4.226 1.418 1.00 0.00 C ATOM 139 C PHE A 13 11.627 3.120 1.771 1.00 0.00 C ATOM 140 O PHE A 13 11.740 1.993 1.289 1.00 0.00 O ATOM 141 CB PHE A 13 11.990 5.183 0.402 1.00 0.00 C ATOM 142 CG PHE A 13 12.704 6.500 0.298 1.00 0.00 C ATOM 143 CD1 PHE A 13 14.018 6.559 -0.138 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.062 7.680 0.638 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.677 7.769 -0.235 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.716 8.893 0.543 1.00 0.00 C ATOM 147 CZ PHE A 13 14.026 8.938 0.107 1.00 0.00 C ATOM 0 H PHE A 13 13.733 3.075 0.066 1.00 0.00 H new ATOM 0 HA PHE A 13 12.857 4.778 2.327 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.982 4.705 -0.578 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.951 5.363 0.678 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.533 5.648 -0.405 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.038 7.651 0.981 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.701 7.801 -0.578 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.203 9.806 0.809 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.540 9.885 0.034 1.00 0.00 H new ATOM 157 N LYS A 14 10.657 3.451 2.617 1.00 0.00 N ATOM 158 CA LYS A 14 9.646 2.487 3.036 1.00 0.00 C ATOM 159 C LYS A 14 8.357 3.194 3.442 1.00 0.00 C ATOM 160 O LYS A 14 8.388 4.292 3.999 1.00 0.00 O ATOM 161 CB LYS A 14 10.167 1.644 4.201 1.00 0.00 C ATOM 162 CG LYS A 14 9.098 0.787 4.857 1.00 0.00 C ATOM 163 CD LYS A 14 8.427 1.517 6.009 1.00 0.00 C ATOM 164 CE LYS A 14 7.818 0.543 7.006 1.00 0.00 C ATOM 165 NZ LYS A 14 8.822 0.058 7.993 1.00 0.00 N ATOM 0 H LYS A 14 10.550 4.379 3.026 1.00 0.00 H new ATOM 0 HA LYS A 14 9.431 1.833 2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.968 0.999 3.842 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.602 2.305 4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.349 0.508 4.116 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.545 -0.138 5.222 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.157 2.149 6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.650 2.175 5.621 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.997 1.029 7.533 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.395 -0.307 6.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.367 -0.603 8.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.594 -0.428 7.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.207 0.866 8.522 1.00 0.00 H new ATOM 179 N CYS A 15 7.225 2.558 3.163 1.00 0.00 N ATOM 180 CA CYS A 15 5.924 3.125 3.500 1.00 0.00 C ATOM 181 C CYS A 15 5.478 2.674 4.888 1.00 0.00 C ATOM 182 O CYS A 15 5.505 1.485 5.204 1.00 0.00 O ATOM 183 CB CYS A 15 4.881 2.716 2.459 1.00 0.00 C ATOM 184 SG CYS A 15 3.190 3.278 2.840 1.00 0.00 S ATOM 0 H CYS A 15 7.182 1.648 2.704 1.00 0.00 H new ATOM 0 HA CYS A 15 6.018 4.211 3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.175 3.116 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.880 1.630 2.369 1.00 0.00 H new ATOM 0 HG CYS A 15 2.381 2.886 1.901 1.00 0.00 H new ATOM 189 N ASN A 16 5.067 3.632 5.712 1.00 0.00 N ATOM 190 CA ASN A 16 4.615 3.334 7.066 1.00 0.00 C ATOM 191 C ASN A 16 3.148 2.913 7.069 1.00 0.00 C ATOM 192 O ASN A 16 2.671 2.299 8.023 1.00 0.00 O ATOM 193 CB ASN A 16 4.809 4.552 7.971 1.00 0.00 C ATOM 194 CG ASN A 16 6.110 5.279 7.690 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.151 6.218 6.895 1.00 0.00 O ATOM 196 ND2 ASN A 16 7.182 4.846 8.344 1.00 0.00 N ATOM 0 H ASN A 16 5.038 4.621 5.466 1.00 0.00 H new ATOM 0 HA ASN A 16 5.213 2.507 7.448 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.975 5.240 7.834 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.792 4.233 9.013 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.086 5.296 8.196 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.102 4.064 8.994 1.00 0.00 H new ATOM 203 N GLU A 17 2.440 3.246 5.995 1.00 0.00 N ATOM 204 CA GLU A 17 1.028 2.903 5.875 1.00 0.00 C ATOM 205 C GLU A 17 0.843 1.392 5.771 1.00 0.00 C ATOM 206 O GLU A 17 0.159 0.780 6.592 1.00 0.00 O ATOM 207 CB GLU A 17 0.415 3.588 4.652 1.00 0.00 C ATOM 208 CG GLU A 17 0.756 5.065 4.548 1.00 0.00 C ATOM 209 CD GLU A 17 -0.012 5.913 5.544 1.00 0.00 C ATOM 210 OE1 GLU A 17 0.160 5.697 6.762 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.785 6.790 5.105 1.00 0.00 O ATOM 0 H GLU A 17 2.821 3.753 5.196 1.00 0.00 H new ATOM 0 HA GLU A 17 0.518 3.254 6.772 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.759 3.080 3.751 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.669 3.475 4.688 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.825 5.199 4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.541 5.413 3.538 1.00 0.00 H new ATOM 218 N CYS A 18 1.456 0.795 4.754 1.00 0.00 N ATOM 219 CA CYS A 18 1.360 -0.644 4.540 1.00 0.00 C ATOM 220 C CYS A 18 2.729 -1.306 4.669 1.00 0.00 C ATOM 221 O CYS A 18 2.873 -2.332 5.331 1.00 0.00 O ATOM 222 CB CYS A 18 0.768 -0.936 3.160 1.00 0.00 C ATOM 223 SG CYS A 18 1.772 -0.315 1.773 1.00 0.00 S ATOM 0 H CYS A 18 2.025 1.286 4.065 1.00 0.00 H new ATOM 0 HA CYS A 18 0.703 -1.057 5.305 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.644 -2.013 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.226 -0.493 3.102 1.00 0.00 H new ATOM 0 HG CYS A 18 1.190 -0.612 0.649 1.00 0.00 H new ATOM 228 N GLY A 19 3.731 -0.710 4.030 1.00 0.00 N ATOM 229 CA GLY A 19 5.075 -1.255 4.086 1.00 0.00 C ATOM 230 C GLY A 19 5.734 -1.313 2.722 1.00 0.00 C ATOM 231 O GLY A 19 6.765 -1.963 2.550 1.00 0.00 O ATOM 0 H GLY A 19 3.636 0.140 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.683 -0.646 4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.040 -2.258 4.512 1.00 0.00 H new ATOM 235 N LYS A 20 5.137 -0.633 1.749 1.00 0.00 N ATOM 236 CA LYS A 20 5.671 -0.609 0.393 1.00 0.00 C ATOM 237 C LYS A 20 7.002 0.135 0.345 1.00 0.00 C ATOM 238 O LYS A 20 7.162 1.180 0.974 1.00 0.00 O ATOM 239 CB LYS A 20 4.671 0.050 -0.560 1.00 0.00 C ATOM 240 CG LYS A 20 5.058 -0.068 -2.024 1.00 0.00 C ATOM 241 CD LYS A 20 5.073 -1.517 -2.482 1.00 0.00 C ATOM 242 CE LYS A 20 4.746 -1.637 -3.963 1.00 0.00 C ATOM 243 NZ LYS A 20 3.277 -1.612 -4.210 1.00 0.00 N ATOM 0 H LYS A 20 4.282 -0.091 1.875 1.00 0.00 H new ATOM 0 HA LYS A 20 5.839 -1.639 0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.690 -0.403 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.576 1.105 -0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.355 0.500 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.043 0.373 -2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.054 -1.951 -2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.351 -2.091 -1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.220 -0.820 -4.507 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.164 -2.565 -4.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.095 -1.696 -5.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.828 -2.406 -3.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.881 -0.716 -3.861 1.00 0.00 H new ATOM 257 N GLY A 21 7.953 -0.409 -0.408 1.00 0.00 N ATOM 258 CA GLY A 21 9.257 0.218 -0.525 1.00 0.00 C ATOM 259 C GLY A 21 9.579 0.624 -1.949 1.00 0.00 C ATOM 260 O GLY A 21 9.128 -0.013 -2.901 1.00 0.00 O ATOM 0 H GLY A 21 7.844 -1.273 -0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.293 1.098 0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.021 -0.471 -0.165 1.00 0.00 H new ATOM 264 N PHE A 22 10.361 1.688 -2.097 1.00 0.00 N ATOM 265 CA PHE A 22 10.742 2.180 -3.416 1.00 0.00 C ATOM 266 C PHE A 22 12.208 2.600 -3.438 1.00 0.00 C ATOM 267 O PHE A 22 12.819 2.817 -2.392 1.00 0.00 O ATOM 268 CB PHE A 22 9.855 3.361 -3.818 1.00 0.00 C ATOM 269 CG PHE A 22 8.392 3.025 -3.858 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.664 2.905 -2.685 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.744 2.831 -5.067 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.317 2.596 -2.718 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.397 2.522 -5.106 1.00 0.00 C ATOM 274 CZ PHE A 22 5.683 2.406 -3.930 1.00 0.00 C ATOM 0 H PHE A 22 10.743 2.226 -1.320 1.00 0.00 H new ATOM 0 HA PHE A 22 10.604 1.370 -4.132 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.013 4.179 -3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.164 3.720 -4.800 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.154 3.055 -1.734 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.298 2.922 -5.990 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.761 2.503 -1.797 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.904 2.372 -6.055 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.630 2.167 -3.958 1.00 0.00 H new ATOM 284 N GLY A 23 12.768 2.712 -4.638 1.00 0.00 N ATOM 285 CA GLY A 23 14.159 3.105 -4.775 1.00 0.00 C ATOM 286 C GLY A 23 14.370 4.586 -4.527 1.00 0.00 C ATOM 287 O GLY A 23 15.237 4.973 -3.743 1.00 0.00 O ATOM 0 H GLY A 23 12.284 2.538 -5.519 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.766 2.532 -4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.507 2.854 -5.777 1.00 0.00 H new ATOM 291 N ARG A 24 13.577 5.415 -5.197 1.00 0.00 N ATOM 292 CA ARG A 24 13.684 6.862 -5.048 1.00 0.00 C ATOM 293 C ARG A 24 12.603 7.392 -4.110 1.00 0.00 C ATOM 294 O ARG A 24 11.670 6.673 -3.752 1.00 0.00 O ATOM 295 CB ARG A 24 13.572 7.546 -6.411 1.00 0.00 C ATOM 296 CG ARG A 24 14.427 6.900 -7.489 1.00 0.00 C ATOM 297 CD ARG A 24 15.876 7.352 -7.396 1.00 0.00 C ATOM 298 NE ARG A 24 16.531 7.360 -8.701 1.00 0.00 N ATOM 299 CZ ARG A 24 17.850 7.345 -8.861 1.00 0.00 C ATOM 300 NH1 ARG A 24 18.649 7.320 -7.804 1.00 0.00 N ATOM 301 NH2 ARG A 24 18.371 7.354 -10.081 1.00 0.00 N ATOM 0 H ARG A 24 12.853 5.110 -5.848 1.00 0.00 H new ATOM 0 HA ARG A 24 14.659 7.087 -4.616 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.530 7.533 -6.730 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.861 8.592 -6.308 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.376 5.815 -7.394 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.028 7.153 -8.471 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.917 8.352 -6.964 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.420 6.690 -6.721 1.00 0.00 H new ATOM 0 HE ARG A 24 15.944 7.378 -9.535 1.00 0.00 H new ATOM 0 HH11 ARG A 24 18.252 7.312 -6.865 1.00 0.00 H new ATOM 0 HH12 ARG A 24 19.661 7.309 -7.930 1.00 0.00 H new ATOM 0 HH21 ARG A 24 17.759 7.372 -10.897 1.00 0.00 H new ATOM 0 HH22 ARG A 24 19.384 7.343 -10.203 1.00 0.00 H new ATOM 315 N ARG A 25 12.737 8.655 -3.716 1.00 0.00 N ATOM 316 CA ARG A 25 11.773 9.281 -2.819 1.00 0.00 C ATOM 317 C ARG A 25 10.452 9.542 -3.537 1.00 0.00 C ATOM 318 O ARG A 25 9.425 8.954 -3.201 1.00 0.00 O ATOM 319 CB ARG A 25 12.335 10.593 -2.268 1.00 0.00 C ATOM 320 CG ARG A 25 11.266 11.622 -1.937 1.00 0.00 C ATOM 321 CD ARG A 25 10.157 11.019 -1.089 1.00 0.00 C ATOM 322 NE ARG A 25 9.551 12.005 -0.199 1.00 0.00 N ATOM 323 CZ ARG A 25 8.811 13.024 -0.624 1.00 0.00 C ATOM 324 NH1 ARG A 25 8.587 13.188 -1.920 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.294 13.880 0.248 1.00 0.00 N ATOM 0 H ARG A 25 13.503 9.264 -4.004 1.00 0.00 H new ATOM 0 HA ARG A 25 11.587 8.597 -1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.914 10.381 -1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 25 13.023 11.019 -2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.718 12.460 -1.405 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.844 12.020 -2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.390 10.599 -1.740 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.559 10.196 -0.498 1.00 0.00 H new ATOM 0 HE ARG A 25 9.704 11.906 0.805 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.983 12.532 -2.593 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.019 13.971 -2.244 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.464 13.757 1.246 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.726 14.662 -0.080 1.00 0.00 H new ATOM 339 N SER A 26 10.487 10.429 -4.526 1.00 0.00 N ATOM 340 CA SER A 26 9.293 10.772 -5.288 1.00 0.00 C ATOM 341 C SER A 26 8.537 9.515 -5.708 1.00 0.00 C ATOM 342 O SER A 26 7.310 9.522 -5.819 1.00 0.00 O ATOM 343 CB SER A 26 9.668 11.592 -6.524 1.00 0.00 C ATOM 344 OG SER A 26 10.341 12.785 -6.160 1.00 0.00 O ATOM 0 H SER A 26 11.330 10.923 -4.818 1.00 0.00 H new ATOM 0 HA SER A 26 8.643 11.369 -4.648 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.304 10.997 -7.179 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.768 11.836 -7.089 1.00 0.00 H new ATOM 0 HG SER A 26 10.571 13.290 -6.968 1.00 0.00 H new ATOM 350 N HIS A 27 9.278 8.437 -5.942 1.00 0.00 N ATOM 351 CA HIS A 27 8.680 7.171 -6.350 1.00 0.00 C ATOM 352 C HIS A 27 7.740 6.642 -5.271 1.00 0.00 C ATOM 353 O HIS A 27 6.696 6.060 -5.572 1.00 0.00 O ATOM 354 CB HIS A 27 9.769 6.139 -6.644 1.00 0.00 C ATOM 355 CG HIS A 27 10.465 6.360 -7.952 1.00 0.00 C ATOM 356 ND1 HIS A 27 11.707 5.834 -8.241 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.087 7.053 -9.051 1.00 0.00 C ATOM 358 CE1 HIS A 27 12.062 6.196 -9.461 1.00 0.00 C ATOM 359 NE2 HIS A 27 11.096 6.936 -9.974 1.00 0.00 N ATOM 0 H HIS A 27 10.294 8.415 -5.856 1.00 0.00 H new ATOM 0 HA HIS A 27 8.102 7.346 -7.257 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.506 6.162 -5.841 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.325 5.143 -6.641 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.163 7.597 -9.178 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.985 5.932 -9.955 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.099 7.353 -10.905 1.00 0.00 H new ATOM 367 N LEU A 28 8.116 6.847 -4.013 1.00 0.00 N ATOM 368 CA LEU A 28 7.306 6.390 -2.889 1.00 0.00 C ATOM 369 C LEU A 28 6.241 7.421 -2.530 1.00 0.00 C ATOM 370 O LEU A 28 5.067 7.087 -2.375 1.00 0.00 O ATOM 371 CB LEU A 28 8.195 6.115 -1.674 1.00 0.00 C ATOM 372 CG LEU A 28 7.489 6.094 -0.318 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.573 4.885 -0.211 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.508 6.095 0.813 1.00 0.00 C ATOM 0 H LEU A 28 8.976 7.326 -3.746 1.00 0.00 H new ATOM 0 HA LEU A 28 6.807 5.467 -3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.688 5.154 -1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.978 6.873 -1.642 1.00 0.00 H new ATOM 0 HG LEU A 28 6.880 6.994 -0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.079 4.887 0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.822 4.927 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.160 3.973 -0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.988 6.080 1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.143 5.213 0.731 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.123 6.993 0.748 1.00 0.00 H new ATOM 386 N ALA A 29 6.658 8.677 -2.403 1.00 0.00 N ATOM 387 CA ALA A 29 5.739 9.757 -2.068 1.00 0.00 C ATOM 388 C ALA A 29 4.381 9.548 -2.730 1.00 0.00 C ATOM 389 O ALA A 29 3.339 9.732 -2.103 1.00 0.00 O ATOM 390 CB ALA A 29 6.328 11.098 -2.479 1.00 0.00 C ATOM 0 H ALA A 29 7.627 8.971 -2.527 1.00 0.00 H new ATOM 0 HA ALA A 29 5.592 9.753 -0.988 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.631 11.896 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.270 11.258 -1.955 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.506 11.103 -3.554 1.00 0.00 H new ATOM 396 N GLY A 30 4.401 9.164 -4.003 1.00 0.00 N ATOM 397 CA GLY A 30 3.166 8.937 -4.729 1.00 0.00 C ATOM 398 C GLY A 30 2.397 7.740 -4.206 1.00 0.00 C ATOM 399 O GLY A 30 1.166 7.756 -4.157 1.00 0.00 O ATOM 0 H GLY A 30 5.251 9.006 -4.544 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.539 9.826 -4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.391 8.787 -5.785 1.00 0.00 H new ATOM 403 N HIS A 31 3.122 6.698 -3.814 1.00 0.00 N ATOM 404 CA HIS A 31 2.500 5.486 -3.293 1.00 0.00 C ATOM 405 C HIS A 31 1.598 5.806 -2.104 1.00 0.00 C ATOM 406 O HIS A 31 0.734 5.010 -1.735 1.00 0.00 O ATOM 407 CB HIS A 31 3.571 4.476 -2.878 1.00 0.00 C ATOM 408 CG HIS A 31 3.026 3.300 -2.127 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.452 2.210 -2.749 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.970 3.046 -0.799 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.067 1.338 -1.835 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.370 1.820 -0.644 1.00 0.00 N ATOM 0 H HIS A 31 4.141 6.668 -3.847 1.00 0.00 H new ATOM 0 HA HIS A 31 1.889 5.052 -4.084 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.088 4.120 -3.769 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.313 4.980 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.330 3.688 -0.008 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.586 0.391 -2.029 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.188 1.357 0.247 1.00 0.00 H new ATOM 420 N LEU A 32 1.806 6.975 -1.509 1.00 0.00 N ATOM 421 CA LEU A 32 1.012 7.401 -0.362 1.00 0.00 C ATOM 422 C LEU A 32 -0.190 8.228 -0.808 1.00 0.00 C ATOM 423 O LEU A 32 -1.178 8.346 -0.083 1.00 0.00 O ATOM 424 CB LEU A 32 1.873 8.213 0.607 1.00 0.00 C ATOM 425 CG LEU A 32 3.084 7.489 1.197 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.814 5.996 1.302 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.324 7.750 0.355 1.00 0.00 C ATOM 0 H LEU A 32 2.518 7.645 -1.802 1.00 0.00 H new ATOM 0 HA LEU A 32 0.647 6.509 0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.225 9.105 0.089 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.241 8.550 1.428 1.00 0.00 H new ATOM 0 HG LEU A 32 3.262 7.877 2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.687 5.497 1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.952 5.827 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.610 5.593 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.176 7.227 0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.157 7.390 -0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.529 8.820 0.331 1.00 0.00 H new ATOM 439 N ARG A 33 -0.098 8.798 -2.005 1.00 0.00 N ATOM 440 CA ARG A 33 -1.178 9.614 -2.548 1.00 0.00 C ATOM 441 C ARG A 33 -2.458 8.796 -2.688 1.00 0.00 C ATOM 442 O ARG A 33 -3.563 9.338 -2.629 1.00 0.00 O ATOM 443 CB ARG A 33 -0.776 10.190 -3.907 1.00 0.00 C ATOM 444 CG ARG A 33 0.223 11.332 -3.813 1.00 0.00 C ATOM 445 CD ARG A 33 0.576 11.877 -5.188 1.00 0.00 C ATOM 446 NE ARG A 33 1.002 13.273 -5.130 1.00 0.00 N ATOM 447 CZ ARG A 33 0.920 14.109 -6.159 1.00 0.00 C ATOM 448 NH1 ARG A 33 0.430 13.693 -7.318 1.00 0.00 N ATOM 449 NH2 ARG A 33 1.327 15.365 -6.029 1.00 0.00 N ATOM 0 H ARG A 33 0.713 8.710 -2.617 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.365 10.434 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.349 9.394 -4.517 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.670 10.542 -4.422 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.193 12.131 -3.199 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.128 10.985 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.372 11.273 -5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.289 11.789 -5.846 1.00 0.00 H new ATOM 0 HE ARG A 33 1.383 13.625 -4.252 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.115 12.729 -7.422 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.368 14.337 -8.106 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.703 15.690 -5.138 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.264 16.006 -6.820 1.00 0.00 H new ATOM 463 N LEU A 34 -2.303 7.490 -2.875 1.00 0.00 N ATOM 464 CA LEU A 34 -3.447 6.597 -3.024 1.00 0.00 C ATOM 465 C LEU A 34 -4.002 6.190 -1.663 1.00 0.00 C ATOM 466 O LEU A 34 -5.155 5.772 -1.550 1.00 0.00 O ATOM 467 CB LEU A 34 -3.047 5.352 -3.817 1.00 0.00 C ATOM 468 CG LEU A 34 -1.882 4.540 -3.250 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.375 3.568 -2.190 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.158 3.797 -4.363 1.00 0.00 C ATOM 0 H LEU A 34 -1.396 7.026 -2.927 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.226 7.132 -3.568 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.916 4.699 -3.892 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.790 5.659 -4.831 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.178 5.228 -2.783 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.532 2.999 -1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.847 4.123 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.100 2.885 -2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.332 3.225 -3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.852 3.120 -4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.770 4.514 -5.087 1.00 0.00 H new ATOM 482 N HIS A 35 -3.174 6.317 -0.630 1.00 0.00 N ATOM 483 CA HIS A 35 -3.583 5.965 0.725 1.00 0.00 C ATOM 484 C HIS A 35 -4.557 6.998 1.284 1.00 0.00 C ATOM 485 O HIS A 35 -5.078 6.840 2.388 1.00 0.00 O ATOM 486 CB HIS A 35 -2.360 5.855 1.637 1.00 0.00 C ATOM 487 CG HIS A 35 -1.768 4.480 1.681 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.430 3.392 2.210 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.568 4.019 1.256 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.662 2.322 2.110 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.527 2.675 1.534 1.00 0.00 N ATOM 0 H HIS A 35 -2.217 6.661 -0.706 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.087 4.999 0.687 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.600 6.558 1.298 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.642 6.153 2.647 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.212 4.600 0.786 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.919 1.327 2.443 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.253 2.051 1.329 1.00 0.00 H new ATOM 499 N SER A 36 -4.799 8.054 0.514 1.00 0.00 N ATOM 500 CA SER A 36 -5.708 9.114 0.934 1.00 0.00 C ATOM 501 C SER A 36 -7.014 9.053 0.148 1.00 0.00 C ATOM 502 O SER A 36 -8.099 9.024 0.728 1.00 0.00 O ATOM 503 CB SER A 36 -5.050 10.482 0.747 1.00 0.00 C ATOM 504 OG SER A 36 -5.866 11.517 1.268 1.00 0.00 O ATOM 0 H SER A 36 -4.378 8.198 -0.404 1.00 0.00 H new ATOM 0 HA SER A 36 -5.933 8.968 1.990 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.081 10.494 1.245 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.866 10.659 -0.313 1.00 0.00 H new ATOM 0 HG SER A 36 -5.422 12.381 1.137 1.00 0.00 H new