USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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= -2.94 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.507 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.739 K(o=-4.3,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.143 X(o=-4.3,f=-4.3) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.065) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= 3 (180deg=1.99) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.04 K(o=-3,f=-3.9!) USER MOD Single : A 36 SER OG : rot -73:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.558 -1.127 0.784 1.00 0.00 N ATOM 100 CA ARG A 11 15.274 0.097 0.044 1.00 0.00 C ATOM 101 C ARG A 11 15.533 1.327 0.909 1.00 0.00 C ATOM 102 O ARG A 11 15.482 1.274 2.138 1.00 0.00 O ATOM 103 CB ARG A 11 13.825 0.099 -0.444 1.00 0.00 C ATOM 104 CG ARG A 11 13.549 -0.917 -1.540 1.00 0.00 C ATOM 105 CD ARG A 11 14.342 -0.607 -2.800 1.00 0.00 C ATOM 106 NE ARG A 11 14.032 -1.535 -3.884 1.00 0.00 N ATOM 107 CZ ARG A 11 12.976 -1.409 -4.681 1.00 0.00 C ATOM 108 NH1 ARG A 11 12.134 -0.398 -4.515 1.00 0.00 N ATOM 109 NH2 ARG A 11 12.762 -2.294 -5.645 1.00 0.00 N ATOM 0 HA ARG A 11 15.940 0.133 -0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.166 -0.103 0.401 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.576 1.094 -0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.804 -1.915 -1.185 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.484 -0.924 -1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.127 0.412 -3.122 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.408 -0.652 -2.578 1.00 0.00 H new ATOM 0 HE ARG A 11 14.661 -2.323 -4.038 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.296 0.285 -3.775 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.324 -0.303 -5.128 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.408 -3.072 -5.775 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.951 -2.196 -6.256 1.00 0.00 H new ATOM 123 N PRO A 12 15.818 2.462 0.253 1.00 0.00 N ATOM 124 CA PRO A 12 16.091 3.727 0.943 1.00 0.00 C ATOM 125 C PRO A 12 14.845 4.307 1.604 1.00 0.00 C ATOM 126 O PRO A 12 14.938 5.066 2.569 1.00 0.00 O ATOM 127 CB PRO A 12 16.576 4.646 -0.181 1.00 0.00 C ATOM 128 CG PRO A 12 15.965 4.086 -1.419 1.00 0.00 C ATOM 129 CD PRO A 12 15.897 2.598 -1.211 1.00 0.00 C ATOM 0 HA PRO A 12 16.811 3.603 1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.260 5.676 -0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.664 4.653 -0.245 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.972 4.502 -1.587 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.565 4.330 -2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 12 15.027 2.163 -1.703 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.776 2.095 -1.615 1.00 0.00 H new ATOM 137 N PHE A 13 13.679 3.945 1.079 1.00 0.00 N ATOM 138 CA PHE A 13 12.414 4.430 1.619 1.00 0.00 C ATOM 139 C PHE A 13 11.419 3.285 1.785 1.00 0.00 C ATOM 140 O PHE A 13 11.587 2.212 1.205 1.00 0.00 O ATOM 141 CB PHE A 13 11.824 5.505 0.704 1.00 0.00 C ATOM 142 CG PHE A 13 12.643 6.763 0.651 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.689 6.887 -0.249 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.368 7.821 1.503 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.444 8.043 -0.301 1.00 0.00 C ATOM 146 CE2 PHE A 13 13.120 8.979 1.456 1.00 0.00 C ATOM 147 CZ PHE A 13 14.160 9.090 0.554 1.00 0.00 C ATOM 0 H PHE A 13 13.584 3.318 0.280 1.00 0.00 H new ATOM 0 HA PHE A 13 12.608 4.864 2.600 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.728 5.101 -0.304 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.818 5.750 1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 13 13.917 6.070 -0.918 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.557 7.739 2.211 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.255 8.128 -1.009 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.895 9.797 2.124 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.750 9.994 0.517 1.00 0.00 H new ATOM 157 N LYS A 14 10.382 3.521 2.581 1.00 0.00 N ATOM 158 CA LYS A 14 9.358 2.512 2.825 1.00 0.00 C ATOM 159 C LYS A 14 8.037 3.162 3.224 1.00 0.00 C ATOM 160 O LYS A 14 7.999 4.334 3.600 1.00 0.00 O ATOM 161 CB LYS A 14 9.815 1.546 3.921 1.00 0.00 C ATOM 162 CG LYS A 14 8.724 0.599 4.390 1.00 0.00 C ATOM 163 CD LYS A 14 9.256 -0.409 5.395 1.00 0.00 C ATOM 164 CE LYS A 14 9.726 -1.683 4.710 1.00 0.00 C ATOM 165 NZ LYS A 14 10.195 -2.700 5.692 1.00 0.00 N ATOM 0 H LYS A 14 10.228 4.403 3.069 1.00 0.00 H new ATOM 0 HA LYS A 14 9.204 1.956 1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.657 0.962 3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.176 2.121 4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.913 1.171 4.841 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.304 0.073 3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.083 0.032 5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.477 -0.650 6.118 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.911 -2.099 4.118 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.534 -1.446 4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.507 -3.553 5.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.989 -2.313 6.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.417 -2.945 6.337 1.00 0.00 H new ATOM 179 N CYS A 15 6.956 2.394 3.140 1.00 0.00 N ATOM 180 CA CYS A 15 5.633 2.895 3.494 1.00 0.00 C ATOM 181 C CYS A 15 5.192 2.355 4.851 1.00 0.00 C ATOM 182 O CYS A 15 5.190 1.146 5.079 1.00 0.00 O ATOM 183 CB CYS A 15 4.614 2.504 2.421 1.00 0.00 C ATOM 184 SG CYS A 15 2.914 3.052 2.777 1.00 0.00 S ATOM 0 H CYS A 15 6.970 1.422 2.830 1.00 0.00 H new ATOM 0 HA CYS A 15 5.687 3.982 3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.928 2.925 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.619 1.420 2.308 1.00 0.00 H new ATOM 0 HG CYS A 15 2.126 2.677 1.813 1.00 0.00 H new ATOM 189 N ASN A 16 4.818 3.261 5.749 1.00 0.00 N ATOM 190 CA ASN A 16 4.375 2.877 7.084 1.00 0.00 C ATOM 191 C ASN A 16 2.927 2.398 7.060 1.00 0.00 C ATOM 192 O ASN A 16 2.458 1.760 8.002 1.00 0.00 O ATOM 193 CB ASN A 16 4.519 4.054 8.051 1.00 0.00 C ATOM 194 CG ASN A 16 4.754 3.603 9.479 1.00 0.00 C ATOM 195 OD1 ASN A 16 3.831 3.157 10.161 1.00 0.00 O ATOM 196 ND2 ASN A 16 5.994 3.718 9.940 1.00 0.00 N ATOM 0 H ASN A 16 4.813 4.266 5.576 1.00 0.00 H new ATOM 0 HA ASN A 16 5.005 2.056 7.426 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.349 4.684 7.731 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.619 4.667 8.010 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.212 3.431 10.894 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.728 4.093 9.340 1.00 0.00 H new ATOM 203 N GLU A 17 2.224 2.711 5.975 1.00 0.00 N ATOM 204 CA GLU A 17 0.829 2.313 5.829 1.00 0.00 C ATOM 205 C GLU A 17 0.712 0.806 5.625 1.00 0.00 C ATOM 206 O GLU A 17 0.048 0.113 6.396 1.00 0.00 O ATOM 207 CB GLU A 17 0.186 3.050 4.652 1.00 0.00 C ATOM 208 CG GLU A 17 0.491 4.539 4.626 1.00 0.00 C ATOM 209 CD GLU A 17 -0.277 5.310 5.683 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.475 5.583 5.463 1.00 0.00 O ATOM 211 OE2 GLU A 17 0.321 5.640 6.728 1.00 0.00 O ATOM 0 H GLU A 17 2.598 3.238 5.186 1.00 0.00 H new ATOM 0 HA GLU A 17 0.304 2.580 6.746 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.531 2.601 3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.894 2.910 4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.560 4.690 4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.248 4.939 3.642 1.00 0.00 H new ATOM 218 N CYS A 18 1.361 0.304 4.579 1.00 0.00 N ATOM 219 CA CYS A 18 1.330 -1.120 4.270 1.00 0.00 C ATOM 220 C CYS A 18 2.716 -1.739 4.421 1.00 0.00 C ATOM 221 O CYS A 18 2.875 -2.791 5.040 1.00 0.00 O ATOM 222 CB CYS A 18 0.811 -1.344 2.849 1.00 0.00 C ATOM 223 SG CYS A 18 1.844 -0.590 1.552 1.00 0.00 S ATOM 0 H CYS A 18 1.915 0.864 3.931 1.00 0.00 H new ATOM 0 HA CYS A 18 0.656 -1.605 4.976 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.740 -2.416 2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.199 -0.940 2.775 1.00 0.00 H new ATOM 0 HG CYS A 18 2.207 0.602 1.924 1.00 0.00 H new ATOM 228 N GLY A 19 3.719 -1.079 3.849 1.00 0.00 N ATOM 229 CA GLY A 19 5.079 -1.578 3.931 1.00 0.00 C ATOM 230 C GLY A 19 5.763 -1.621 2.579 1.00 0.00 C ATOM 231 O GLY A 19 6.782 -2.292 2.411 1.00 0.00 O ATOM 0 H GLY A 19 3.613 -0.207 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.655 -0.945 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.070 -2.579 4.362 1.00 0.00 H new ATOM 235 N LYS A 20 5.202 -0.905 1.611 1.00 0.00 N ATOM 236 CA LYS A 20 5.763 -0.863 0.266 1.00 0.00 C ATOM 237 C LYS A 20 7.028 -0.011 0.231 1.00 0.00 C ATOM 238 O LYS A 20 7.039 1.122 0.709 1.00 0.00 O ATOM 239 CB LYS A 20 4.734 -0.307 -0.721 1.00 0.00 C ATOM 240 CG LYS A 20 4.880 -0.861 -2.128 1.00 0.00 C ATOM 241 CD LYS A 20 6.330 -0.854 -2.582 1.00 0.00 C ATOM 242 CE LYS A 20 6.440 -0.909 -4.098 1.00 0.00 C ATOM 243 NZ LYS A 20 7.702 -0.287 -4.586 1.00 0.00 N ATOM 0 H LYS A 20 4.358 -0.345 1.733 1.00 0.00 H new ATOM 0 HA LYS A 20 6.023 -1.881 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.733 -0.531 -0.353 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.826 0.779 -0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.492 -1.879 -2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.279 -0.268 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.824 0.045 -2.213 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.853 -1.706 -2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.396 -1.947 -4.428 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.587 -0.396 -4.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.873 -0.576 -5.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.620 0.749 -4.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.496 -0.599 -3.990 1.00 0.00 H new ATOM 257 N GLY A 21 8.093 -0.565 -0.341 1.00 0.00 N ATOM 258 CA GLY A 21 9.348 0.159 -0.430 1.00 0.00 C ATOM 259 C GLY A 21 9.742 0.464 -1.861 1.00 0.00 C ATOM 260 O GLY A 21 9.565 -0.368 -2.752 1.00 0.00 O ATOM 0 H GLY A 21 8.109 -1.502 -0.744 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.266 1.092 0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.136 -0.427 0.043 1.00 0.00 H new ATOM 264 N PHE A 22 10.276 1.660 -2.085 1.00 0.00 N ATOM 265 CA PHE A 22 10.694 2.074 -3.419 1.00 0.00 C ATOM 266 C PHE A 22 12.163 2.487 -3.426 1.00 0.00 C ATOM 267 O PHE A 22 12.804 2.555 -2.378 1.00 0.00 O ATOM 268 CB PHE A 22 9.825 3.233 -3.912 1.00 0.00 C ATOM 269 CG PHE A 22 8.355 2.921 -3.916 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.673 2.724 -2.726 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.657 2.824 -5.109 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.321 2.436 -2.727 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.305 2.537 -5.115 1.00 0.00 C ATOM 274 CZ PHE A 22 5.636 2.344 -3.923 1.00 0.00 C ATOM 0 H PHE A 22 10.430 2.360 -1.359 1.00 0.00 H new ATOM 0 HA PHE A 22 10.571 1.224 -4.091 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.002 4.103 -3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.134 3.504 -4.922 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.203 2.796 -1.788 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.175 2.974 -6.045 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.801 2.283 -1.793 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.772 2.464 -6.052 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.579 2.122 -3.926 1.00 0.00 H new ATOM 284 N GLY A 23 12.689 2.760 -4.616 1.00 0.00 N ATOM 285 CA GLY A 23 14.078 3.162 -4.737 1.00 0.00 C ATOM 286 C GLY A 23 14.267 4.656 -4.569 1.00 0.00 C ATOM 287 O GLY A 23 15.142 5.098 -3.824 1.00 0.00 O ATOM 0 H GLY A 23 12.179 2.710 -5.498 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.671 2.638 -3.988 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.457 2.859 -5.713 1.00 0.00 H new ATOM 291 N ARG A 24 13.445 5.437 -5.262 1.00 0.00 N ATOM 292 CA ARG A 24 13.527 6.891 -5.188 1.00 0.00 C ATOM 293 C ARG A 24 12.465 7.448 -4.244 1.00 0.00 C ATOM 294 O ARG A 24 11.436 6.814 -4.009 1.00 0.00 O ATOM 295 CB ARG A 24 13.361 7.504 -6.579 1.00 0.00 C ATOM 296 CG ARG A 24 14.330 6.948 -7.610 1.00 0.00 C ATOM 297 CD ARG A 24 14.224 7.691 -8.932 1.00 0.00 C ATOM 298 NE ARG A 24 15.303 7.333 -9.849 1.00 0.00 N ATOM 299 CZ ARG A 24 16.539 7.809 -9.750 1.00 0.00 C ATOM 300 NH1 ARG A 24 16.852 8.657 -8.780 1.00 0.00 N ATOM 301 NH2 ARG A 24 17.467 7.436 -10.623 1.00 0.00 N ATOM 0 H ARG A 24 12.714 5.087 -5.881 1.00 0.00 H new ATOM 0 HA ARG A 24 14.510 7.155 -4.798 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.341 7.333 -6.923 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.497 8.583 -6.510 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.349 7.022 -7.230 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.126 5.889 -7.769 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.264 7.468 -9.397 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.247 8.765 -8.747 1.00 0.00 H new ATOM 0 HE ARG A 24 15.096 6.682 -10.607 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.143 8.946 -8.107 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.802 9.020 -8.707 1.00 0.00 H new ATOM 0 HH21 ARG A 24 17.231 6.783 -11.371 1.00 0.00 H new ATOM 0 HH22 ARG A 24 18.416 7.802 -10.546 1.00 0.00 H new ATOM 315 N ARG A 25 12.722 8.636 -3.707 1.00 0.00 N ATOM 316 CA ARG A 25 11.789 9.277 -2.789 1.00 0.00 C ATOM 317 C ARG A 25 10.468 9.589 -3.485 1.00 0.00 C ATOM 318 O ARG A 25 9.420 9.060 -3.114 1.00 0.00 O ATOM 319 CB ARG A 25 12.397 10.563 -2.226 1.00 0.00 C ATOM 320 CG ARG A 25 11.881 10.927 -0.844 1.00 0.00 C ATOM 321 CD ARG A 25 10.478 11.512 -0.909 1.00 0.00 C ATOM 322 NE ARG A 25 10.495 12.941 -1.207 1.00 0.00 N ATOM 323 CZ ARG A 25 10.724 13.880 -0.295 1.00 0.00 C ATOM 324 NH1 ARG A 25 10.955 13.541 0.965 1.00 0.00 N ATOM 325 NH2 ARG A 25 10.722 15.160 -0.644 1.00 0.00 N ATOM 0 H ARG A 25 13.569 9.174 -3.892 1.00 0.00 H new ATOM 0 HA ARG A 25 11.593 8.586 -1.969 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.481 10.454 -2.183 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.187 11.384 -2.911 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.878 10.040 -0.211 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.555 11.647 -0.381 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.902 10.989 -1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.971 11.346 0.042 1.00 0.00 H new ATOM 0 HE ARG A 25 10.322 13.235 -2.168 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.957 12.558 1.236 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.131 14.263 1.663 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.545 15.424 -1.613 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.898 15.880 0.057 1.00 0.00 H new ATOM 339 N SER A 26 10.526 10.451 -4.495 1.00 0.00 N ATOM 340 CA SER A 26 9.334 10.836 -5.241 1.00 0.00 C ATOM 341 C SER A 26 8.566 9.605 -5.712 1.00 0.00 C ATOM 342 O SER A 26 7.343 9.637 -5.850 1.00 0.00 O ATOM 343 CB SER A 26 9.716 11.704 -6.441 1.00 0.00 C ATOM 344 OG SER A 26 10.143 10.906 -7.532 1.00 0.00 O ATOM 0 H SER A 26 11.386 10.896 -4.815 1.00 0.00 H new ATOM 0 HA SER A 26 8.690 11.411 -4.576 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.862 12.310 -6.742 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.511 12.393 -6.157 1.00 0.00 H new ATOM 0 HG SER A 26 10.380 11.484 -8.287 1.00 0.00 H new ATOM 350 N HIS A 27 9.294 8.520 -5.958 1.00 0.00 N ATOM 351 CA HIS A 27 8.682 7.277 -6.414 1.00 0.00 C ATOM 352 C HIS A 27 7.727 6.723 -5.361 1.00 0.00 C ATOM 353 O HIS A 27 6.667 6.188 -5.690 1.00 0.00 O ATOM 354 CB HIS A 27 9.761 6.241 -6.735 1.00 0.00 C ATOM 355 CG HIS A 27 10.349 6.394 -8.104 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.927 5.351 -8.796 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.444 7.477 -8.911 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.355 5.786 -9.968 1.00 0.00 C ATOM 359 NE2 HIS A 27 11.073 7.073 -10.063 1.00 0.00 N ATOM 0 H HIS A 27 10.307 8.477 -5.849 1.00 0.00 H new ATOM 0 HA HIS A 27 8.113 7.492 -7.319 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.558 6.317 -5.995 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.334 5.243 -6.641 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.091 8.473 -8.690 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.851 5.191 -10.720 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.288 7.670 -10.862 1.00 0.00 H new ATOM 367 N LEU A 28 8.108 6.855 -4.096 1.00 0.00 N ATOM 368 CA LEU A 28 7.286 6.367 -2.994 1.00 0.00 C ATOM 369 C LEU A 28 6.220 7.391 -2.615 1.00 0.00 C ATOM 370 O LEU A 28 5.051 7.049 -2.441 1.00 0.00 O ATOM 371 CB LEU A 28 8.160 6.051 -1.779 1.00 0.00 C ATOM 372 CG LEU A 28 7.454 6.060 -0.423 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.630 4.795 -0.242 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.466 6.205 0.704 1.00 0.00 C ATOM 0 H LEU A 28 8.981 7.296 -3.807 1.00 0.00 H new ATOM 0 HA LEU A 28 6.788 5.455 -3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.609 5.069 -1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.976 6.773 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 28 6.780 6.916 -0.392 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.135 4.819 0.729 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.880 4.733 -1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.284 3.924 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.946 6.210 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.165 5.369 0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.013 7.140 0.584 1.00 0.00 H new ATOM 386 N ALA A 29 6.633 8.648 -2.492 1.00 0.00 N ATOM 387 CA ALA A 29 5.713 9.723 -2.139 1.00 0.00 C ATOM 388 C ALA A 29 4.355 9.524 -2.804 1.00 0.00 C ATOM 389 O ALA A 29 3.313 9.736 -2.185 1.00 0.00 O ATOM 390 CB ALA A 29 6.301 11.071 -2.528 1.00 0.00 C ATOM 0 H ALA A 29 7.598 8.947 -2.631 1.00 0.00 H new ATOM 0 HA ALA A 29 5.566 9.702 -1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.603 11.864 -2.258 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.243 11.223 -2.001 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.478 11.094 -3.603 1.00 0.00 H new ATOM 396 N GLY A 30 4.375 9.116 -4.069 1.00 0.00 N ATOM 397 CA GLY A 30 3.139 8.896 -4.797 1.00 0.00 C ATOM 398 C GLY A 30 2.372 7.692 -4.287 1.00 0.00 C ATOM 399 O GLY A 30 1.140 7.694 -4.267 1.00 0.00 O ATOM 0 H GLY A 30 5.225 8.934 -4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.511 9.783 -4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.364 8.759 -5.855 1.00 0.00 H new ATOM 403 N HIS A 31 3.100 6.659 -3.875 1.00 0.00 N ATOM 404 CA HIS A 31 2.480 5.442 -3.364 1.00 0.00 C ATOM 405 C HIS A 31 1.587 5.749 -2.166 1.00 0.00 C ATOM 406 O HIS A 31 0.696 4.969 -1.826 1.00 0.00 O ATOM 407 CB HIS A 31 3.552 4.426 -2.968 1.00 0.00 C ATOM 408 CG HIS A 31 3.005 3.219 -2.271 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.436 2.156 -2.941 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.943 2.908 -0.955 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.046 1.245 -2.068 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.343 1.677 -0.855 1.00 0.00 N ATOM 0 H HIS A 31 4.120 6.641 -3.885 1.00 0.00 H new ATOM 0 HA HIS A 31 1.863 5.018 -4.156 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.087 4.107 -3.863 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.279 4.912 -2.318 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.299 3.515 -0.136 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.566 0.307 -2.305 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.157 1.177 0.014 1.00 0.00 H new ATOM 420 N LEU A 32 1.831 6.889 -1.529 1.00 0.00 N ATOM 421 CA LEU A 32 1.049 7.300 -0.368 1.00 0.00 C ATOM 422 C LEU A 32 -0.127 8.176 -0.785 1.00 0.00 C ATOM 423 O LEU A 32 -1.147 8.232 -0.098 1.00 0.00 O ATOM 424 CB LEU A 32 1.934 8.054 0.627 1.00 0.00 C ATOM 425 CG LEU A 32 3.153 7.294 1.151 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.881 5.798 1.171 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.379 7.604 0.305 1.00 0.00 C ATOM 0 H LEU A 32 2.564 7.545 -1.797 1.00 0.00 H new ATOM 0 HA LEU A 32 0.657 6.403 0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.280 8.972 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.320 8.348 1.479 1.00 0.00 H new ATOM 0 HG LEU A 32 3.349 7.620 2.172 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.760 5.273 1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.030 5.592 1.820 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.658 5.455 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.237 7.054 0.693 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.194 7.306 -0.727 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.586 8.673 0.343 1.00 0.00 H new ATOM 439 N ARG A 33 0.021 8.856 -1.917 1.00 0.00 N ATOM 440 CA ARG A 33 -1.030 9.729 -2.427 1.00 0.00 C ATOM 441 C ARG A 33 -2.320 8.948 -2.659 1.00 0.00 C ATOM 442 O ARG A 33 -3.419 9.487 -2.516 1.00 0.00 O ATOM 443 CB ARG A 33 -0.582 10.393 -3.731 1.00 0.00 C ATOM 444 CG ARG A 33 0.564 11.375 -3.551 1.00 0.00 C ATOM 445 CD ARG A 33 0.828 12.163 -4.825 1.00 0.00 C ATOM 446 NE ARG A 33 0.992 11.290 -5.984 1.00 0.00 N ATOM 447 CZ ARG A 33 1.140 11.737 -7.226 1.00 0.00 C ATOM 448 NH1 ARG A 33 1.144 13.041 -7.469 1.00 0.00 N ATOM 449 NH2 ARG A 33 1.285 10.880 -8.229 1.00 0.00 N ATOM 0 H ARG A 33 0.858 8.819 -2.499 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.221 10.500 -1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.280 9.620 -4.437 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.431 10.915 -4.174 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.331 12.063 -2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.466 10.835 -3.263 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.002 12.851 -5.003 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.725 12.769 -4.697 1.00 0.00 H new ATOM 0 HE ARG A 33 0.993 10.281 -5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.033 13.703 -6.701 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.258 13.382 -8.424 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.283 9.876 -8.047 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.399 11.225 -9.182 1.00 0.00 H new ATOM 463 N LEU A 34 -2.180 7.677 -3.018 1.00 0.00 N ATOM 464 CA LEU A 34 -3.334 6.821 -3.270 1.00 0.00 C ATOM 465 C LEU A 34 -3.966 6.359 -1.961 1.00 0.00 C ATOM 466 O LEU A 34 -5.176 6.144 -1.885 1.00 0.00 O ATOM 467 CB LEU A 34 -2.922 5.609 -4.107 1.00 0.00 C ATOM 468 CG LEU A 34 -1.922 4.653 -3.457 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.639 3.674 -2.540 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.128 3.908 -4.519 1.00 0.00 C ATOM 0 H LEU A 34 -1.278 7.216 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.072 7.402 -3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.820 5.046 -4.361 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.495 5.968 -5.044 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.226 5.239 -2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.911 3.001 -2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.162 4.224 -1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.358 3.094 -3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.421 3.232 -4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.809 3.334 -5.147 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.584 4.624 -5.135 1.00 0.00 H new ATOM 482 N HIS A 35 -3.139 6.209 -0.932 1.00 0.00 N ATOM 483 CA HIS A 35 -3.616 5.775 0.376 1.00 0.00 C ATOM 484 C HIS A 35 -4.642 6.758 0.934 1.00 0.00 C ATOM 485 O HIS A 35 -5.551 6.371 1.668 1.00 0.00 O ATOM 486 CB HIS A 35 -2.446 5.634 1.350 1.00 0.00 C ATOM 487 CG HIS A 35 -1.830 4.269 1.352 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.493 3.145 1.795 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.603 3.851 0.961 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.702 2.094 1.677 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.549 2.495 1.173 1.00 0.00 N ATOM 0 H HIS A 35 -2.135 6.382 -0.978 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.096 4.804 0.255 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.682 6.368 1.096 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.792 5.869 2.357 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.186 4.468 0.558 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.955 1.079 1.947 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.252 1.895 0.974 1.00 0.00 H new ATOM 499 N SER A 36 -4.488 8.030 0.581 1.00 0.00 N ATOM 500 CA SER A 36 -5.398 9.068 1.050 1.00 0.00 C ATOM 501 C SER A 36 -6.785 8.890 0.442 1.00 0.00 C ATOM 502 O SER A 36 -7.790 9.281 1.036 1.00 0.00 O ATOM 503 CB SER A 36 -4.849 10.453 0.699 1.00 0.00 C ATOM 504 OG SER A 36 -5.042 10.745 -0.674 1.00 0.00 O ATOM 0 H SER A 36 -3.742 8.366 -0.028 1.00 0.00 H new ATOM 0 HA SER A 36 -5.482 8.981 2.133 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.345 11.209 1.308 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.786 10.498 0.938 1.00 0.00 H new ATOM 0 HG SER A 36 -4.423 10.209 -1.213 1.00 0.00 H new