USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 683 CYS SG : rot 130:sc= 0.762 USER MOD Set 1.2: A 686 CYS SG : rot -60:sc= 1.04 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.23 K(o=0.036,f=-4.6!) USER MOD Set 1.4: A 703 HIS : no HD1:sc= -2 K(o=0.036,f=-0.68) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -3.63! C(o=-3.6!,f=-3.3!) USER MOD Single : A 684 ASN : amide:sc= -0.0303 X(o=-0.03,f=-0.014) USER MOD Single : A 688 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 691 SER OG : rot 180:sc= 0 USER MOD Single : A 692 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.0474 USER MOD Single : A 694 SER OG : rot 180:sc= 0.0486 USER MOD Single : A 695 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00274) USER MOD Single : A 700 GLN : amide:sc= -0.13 K(o=-0.13,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -2.034 4.308 1.528 1.00 0.00 N ATOM 117 CA PRO A 680 -2.520 3.173 0.737 1.00 0.00 C ATOM 118 C PRO A 680 -1.423 2.151 0.456 1.00 0.00 C ATOM 119 O PRO A 680 -1.617 0.950 0.646 1.00 0.00 O ATOM 120 CB PRO A 680 -2.991 3.824 -0.565 1.00 0.00 C ATOM 121 CG PRO A 680 -2.196 5.079 -0.671 1.00 0.00 C ATOM 122 CD PRO A 680 -1.978 5.551 0.740 1.00 0.00 C ATOM 0 HA PRO A 680 -3.300 2.617 1.257 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.816 3.171 -1.420 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.060 4.034 -0.538 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.246 4.898 -1.173 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.728 5.830 -1.256 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.018 6.055 0.851 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.747 6.259 1.050 1.00 0.00 H new ATOM 130 N TYR A 681 -0.272 2.635 0.003 1.00 0.00 N ATOM 131 CA TYR A 681 0.854 1.763 -0.307 1.00 0.00 C ATOM 132 C TYR A 681 2.039 2.057 0.609 1.00 0.00 C ATOM 133 O TYR A 681 2.870 1.186 0.865 1.00 0.00 O ATOM 134 CB TYR A 681 1.271 1.932 -1.769 1.00 0.00 C ATOM 135 CG TYR A 681 1.696 3.341 -2.117 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.998 3.770 -1.890 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.797 4.242 -2.673 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.391 5.057 -2.207 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.181 5.529 -2.994 1.00 0.00 C ATOM 140 CZ TYR A 681 2.479 5.932 -2.759 1.00 0.00 C ATOM 141 OH TYR A 681 2.866 7.214 -3.076 1.00 0.00 O ATOM 0 H TYR A 681 -0.094 3.627 -0.158 1.00 0.00 H new ATOM 0 HA TYR A 681 0.538 0.733 -0.144 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.093 1.249 -1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.439 1.643 -2.411 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.715 3.087 -1.459 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.220 3.930 -2.858 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.407 5.375 -2.023 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.469 6.216 -3.427 1.00 0.00 H new ATOM 0 HH TYR A 681 2.105 7.701 -3.457 1.00 0.00 H new ATOM 151 N GLN A 682 2.107 3.291 1.099 1.00 0.00 N ATOM 152 CA GLN A 682 3.189 3.701 1.986 1.00 0.00 C ATOM 153 C GLN A 682 3.332 2.731 3.154 1.00 0.00 C ATOM 154 O GLN A 682 2.376 2.481 3.888 1.00 0.00 O ATOM 155 CB GLN A 682 2.939 5.116 2.509 1.00 0.00 C ATOM 156 CG GLN A 682 4.197 5.815 2.999 1.00 0.00 C ATOM 157 CD GLN A 682 4.060 7.325 3.010 1.00 0.00 C ATOM 158 OE1 GLN A 682 4.324 7.976 4.021 1.00 0.00 O ATOM 159 NE2 GLN A 682 3.644 7.890 1.882 1.00 0.00 N ATOM 0 H GLN A 682 1.426 4.023 0.897 1.00 0.00 H new ATOM 0 HA GLN A 682 4.117 3.692 1.415 1.00 0.00 H new ATOM 0 HB2 GLN A 682 2.487 5.713 1.717 1.00 0.00 H new ATOM 0 HB3 GLN A 682 2.217 5.071 3.325 1.00 0.00 H new ATOM 0 HG2 GLN A 682 4.432 5.468 4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 682 5.035 5.535 2.361 1.00 0.00 H new ATOM 0 HE21 GLN A 682 3.437 7.311 1.068 1.00 0.00 H new ATOM 0 HE22 GLN A 682 3.532 8.902 1.830 1.00 0.00 H new ATOM 168 N CYS A 683 4.533 2.187 3.322 1.00 0.00 N ATOM 169 CA CYS A 683 4.802 1.244 4.401 1.00 0.00 C ATOM 170 C CYS A 683 4.362 1.816 5.745 1.00 0.00 C ATOM 171 O CYS A 683 4.901 2.819 6.211 1.00 0.00 O ATOM 172 CB CYS A 683 6.292 0.898 4.444 1.00 0.00 C ATOM 173 SG CYS A 683 6.704 -0.475 5.568 1.00 0.00 S ATOM 0 H CYS A 683 5.336 2.383 2.724 1.00 0.00 H new ATOM 0 HA CYS A 683 4.231 0.336 4.208 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.624 0.642 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.851 1.783 4.748 1.00 0.00 H new ATOM 0 HG CYS A 683 7.439 -1.344 4.940 1.00 0.00 H new ATOM 178 N ASN A 684 3.379 1.169 6.364 1.00 0.00 N ATOM 179 CA ASN A 684 2.867 1.613 7.655 1.00 0.00 C ATOM 180 C ASN A 684 3.633 0.957 8.799 1.00 0.00 C ATOM 181 O ASN A 684 3.714 1.504 9.899 1.00 0.00 O ATOM 182 CB ASN A 684 1.376 1.289 7.773 1.00 0.00 C ATOM 183 CG ASN A 684 0.639 1.467 6.460 1.00 0.00 C ATOM 184 OD1 ASN A 684 0.261 2.580 6.094 1.00 0.00 O ATOM 185 ND2 ASN A 684 0.433 0.368 5.744 1.00 0.00 N ATOM 0 H ASN A 684 2.922 0.336 5.992 1.00 0.00 H new ATOM 0 HA ASN A 684 3.005 2.692 7.721 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.257 0.262 8.117 1.00 0.00 H new ATOM 0 HB3 ASN A 684 0.926 1.933 8.529 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.056 0.425 4.851 1.00 0.00 H new ATOM 0 HD22 ASN A 684 0.764 -0.534 6.087 1.00 0.00 H new ATOM 192 N GLU A 685 4.195 -0.218 8.532 1.00 0.00 N ATOM 193 CA GLU A 685 4.955 -0.948 9.540 1.00 0.00 C ATOM 194 C GLU A 685 6.023 -0.057 10.167 1.00 0.00 C ATOM 195 O GLU A 685 6.212 -0.056 11.383 1.00 0.00 O ATOM 196 CB GLU A 685 5.606 -2.187 8.921 1.00 0.00 C ATOM 197 CG GLU A 685 4.619 -3.113 8.230 1.00 0.00 C ATOM 198 CD GLU A 685 3.485 -3.541 9.141 1.00 0.00 C ATOM 199 OE1 GLU A 685 3.768 -4.156 10.191 1.00 0.00 O ATOM 200 OE2 GLU A 685 2.316 -3.262 8.805 1.00 0.00 O ATOM 0 H GLU A 685 4.138 -0.684 7.627 1.00 0.00 H new ATOM 0 HA GLU A 685 4.264 -1.262 10.323 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.359 -1.869 8.200 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.126 -2.742 9.702 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.207 -2.611 7.355 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.146 -3.997 7.872 1.00 0.00 H new ATOM 207 N CYS A 686 6.721 0.700 9.327 1.00 0.00 N ATOM 208 CA CYS A 686 7.771 1.596 9.796 1.00 0.00 C ATOM 209 C CYS A 686 7.419 3.050 9.498 1.00 0.00 C ATOM 210 O CYS A 686 7.844 3.961 10.209 1.00 0.00 O ATOM 211 CB CYS A 686 9.106 1.238 9.139 1.00 0.00 C ATOM 212 SG CYS A 686 9.142 1.499 7.337 1.00 0.00 S ATOM 0 H CYS A 686 6.578 0.711 8.317 1.00 0.00 H new ATOM 0 HA CYS A 686 7.861 1.477 10.876 1.00 0.00 H new ATOM 0 HB2 CYS A 686 9.895 1.834 9.597 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.333 0.193 9.348 1.00 0.00 H new ATOM 0 HG CYS A 686 8.224 0.770 6.775 1.00 0.00 H new ATOM 217 N GLY A 687 6.639 3.261 8.442 1.00 0.00 N ATOM 218 CA GLY A 687 6.243 4.606 8.069 1.00 0.00 C ATOM 219 C GLY A 687 7.177 5.223 7.046 1.00 0.00 C ATOM 220 O GLY A 687 7.579 6.379 7.178 1.00 0.00 O ATOM 0 H GLY A 687 6.274 2.524 7.838 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.231 4.585 7.666 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.218 5.234 8.959 1.00 0.00 H new ATOM 224 N LYS A 688 7.524 4.450 6.023 1.00 0.00 N ATOM 225 CA LYS A 688 8.417 4.925 4.972 1.00 0.00 C ATOM 226 C LYS A 688 7.695 4.983 3.630 1.00 0.00 C ATOM 227 O LYS A 688 6.685 4.308 3.428 1.00 0.00 O ATOM 228 CB LYS A 688 9.643 4.015 4.866 1.00 0.00 C ATOM 229 CG LYS A 688 10.815 4.656 4.144 1.00 0.00 C ATOM 230 CD LYS A 688 12.101 3.878 4.367 1.00 0.00 C ATOM 231 CE LYS A 688 12.660 4.113 5.761 1.00 0.00 C ATOM 232 NZ LYS A 688 13.471 5.360 5.830 1.00 0.00 N ATOM 0 H LYS A 688 7.200 3.491 5.899 1.00 0.00 H new ATOM 0 HA LYS A 688 8.742 5.932 5.233 1.00 0.00 H new ATOM 0 HB2 LYS A 688 9.959 3.726 5.869 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.362 3.100 4.344 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.601 4.709 3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 688 10.943 5.680 4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 688 11.913 2.814 4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 688 12.840 4.174 3.623 1.00 0.00 H new ATOM 0 HE2 LYS A 688 11.839 4.173 6.476 1.00 0.00 H new ATOM 0 HE3 LYS A 688 13.276 3.263 6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 13.834 5.485 6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 14.269 5.292 5.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 12.877 6.175 5.576 1.00 0.00 H new ATOM 246 N ALA A 689 8.220 5.791 2.715 1.00 0.00 N ATOM 247 CA ALA A 689 7.627 5.934 1.391 1.00 0.00 C ATOM 248 C ALA A 689 8.693 5.868 0.302 1.00 0.00 C ATOM 249 O ALA A 689 9.879 6.062 0.569 1.00 0.00 O ATOM 250 CB ALA A 689 6.854 7.241 1.297 1.00 0.00 C ATOM 0 H ALA A 689 9.055 6.357 2.866 1.00 0.00 H new ATOM 0 HA ALA A 689 6.936 5.105 1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 689 6.417 7.334 0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 689 6.061 7.249 2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.530 8.077 1.476 1.00 0.00 H new ATOM 256 N PHE A 690 8.263 5.592 -0.924 1.00 0.00 N ATOM 257 CA PHE A 690 9.181 5.498 -2.053 1.00 0.00 C ATOM 258 C PHE A 690 8.590 6.167 -3.291 1.00 0.00 C ATOM 259 O PHE A 690 7.375 6.319 -3.407 1.00 0.00 O ATOM 260 CB PHE A 690 9.504 4.034 -2.356 1.00 0.00 C ATOM 261 CG PHE A 690 10.288 3.356 -1.268 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.666 2.949 -0.099 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.646 3.125 -1.416 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.385 2.326 0.904 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.370 2.502 -0.417 1.00 0.00 C ATOM 266 CZ PHE A 690 11.739 2.101 0.744 1.00 0.00 C ATOM 0 H PHE A 690 7.284 5.429 -1.161 1.00 0.00 H new ATOM 0 HA PHE A 690 10.101 6.017 -1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.573 3.490 -2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 690 10.068 3.980 -3.287 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.608 3.120 0.030 1.00 0.00 H new ATOM 0 HD2 PHE A 690 12.145 3.435 -2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.889 2.015 1.812 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.428 2.329 -0.544 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.302 1.613 1.525 1.00 0.00 H new ATOM 276 N SER A 691 9.461 6.564 -4.214 1.00 0.00 N ATOM 277 CA SER A 691 9.027 7.220 -5.442 1.00 0.00 C ATOM 278 C SER A 691 7.961 6.391 -6.153 1.00 0.00 C ATOM 279 O SER A 691 6.991 6.933 -6.683 1.00 0.00 O ATOM 280 CB SER A 691 10.219 7.445 -6.373 1.00 0.00 C ATOM 281 OG SER A 691 9.915 8.409 -7.367 1.00 0.00 O ATOM 0 H SER A 691 10.471 6.443 -4.135 1.00 0.00 H new ATOM 0 HA SER A 691 8.595 8.185 -5.177 1.00 0.00 H new ATOM 0 HB2 SER A 691 11.080 7.776 -5.793 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.497 6.504 -6.848 1.00 0.00 H new ATOM 0 HG SER A 691 10.694 8.536 -7.948 1.00 0.00 H new ATOM 287 N GLN A 692 8.150 5.076 -6.160 1.00 0.00 N ATOM 288 CA GLN A 692 7.206 4.172 -6.807 1.00 0.00 C ATOM 289 C GLN A 692 6.935 2.952 -5.934 1.00 0.00 C ATOM 290 O GLN A 692 7.618 2.726 -4.934 1.00 0.00 O ATOM 291 CB GLN A 692 7.743 3.730 -8.170 1.00 0.00 C ATOM 292 CG GLN A 692 7.970 4.881 -9.136 1.00 0.00 C ATOM 293 CD GLN A 692 8.442 4.414 -10.499 1.00 0.00 C ATOM 294 OE1 GLN A 692 9.607 4.055 -10.676 1.00 0.00 O ATOM 295 NE2 GLN A 692 7.539 4.415 -11.472 1.00 0.00 N ATOM 0 H GLN A 692 8.948 4.612 -5.725 1.00 0.00 H new ATOM 0 HA GLN A 692 6.268 4.708 -6.951 1.00 0.00 H new ATOM 0 HB2 GLN A 692 8.683 3.197 -8.026 1.00 0.00 H new ATOM 0 HB3 GLN A 692 7.042 3.025 -8.616 1.00 0.00 H new ATOM 0 HG2 GLN A 692 7.043 5.443 -9.250 1.00 0.00 H new ATOM 0 HG3 GLN A 692 8.708 5.564 -8.715 1.00 0.00 H new ATOM 0 HE21 GLN A 692 6.585 4.720 -11.282 1.00 0.00 H new ATOM 0 HE22 GLN A 692 7.800 4.110 -12.410 1.00 0.00 H new ATOM 304 N THR A 693 5.934 2.166 -6.317 1.00 0.00 N ATOM 305 CA THR A 693 5.571 0.969 -5.569 1.00 0.00 C ATOM 306 C THR A 693 6.535 -0.175 -5.861 1.00 0.00 C ATOM 307 O THR A 693 6.707 -1.079 -5.043 1.00 0.00 O ATOM 308 CB THR A 693 4.137 0.514 -5.897 1.00 0.00 C ATOM 309 OG1 THR A 693 3.824 0.827 -7.259 1.00 0.00 O ATOM 310 CG2 THR A 693 3.132 1.183 -4.973 1.00 0.00 C ATOM 0 H THR A 693 5.359 2.337 -7.142 1.00 0.00 H new ATOM 0 HA THR A 693 5.628 1.228 -4.512 1.00 0.00 H new ATOM 0 HB THR A 693 4.079 -0.564 -5.750 1.00 0.00 H new ATOM 0 HG1 THR A 693 2.911 0.533 -7.461 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.126 0.846 -5.224 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.356 0.919 -3.939 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.192 2.265 -5.092 1.00 0.00 H new ATOM 318 N SER A 694 7.163 -0.129 -7.031 1.00 0.00 N ATOM 319 CA SER A 694 8.109 -1.165 -7.433 1.00 0.00 C ATOM 320 C SER A 694 9.163 -1.386 -6.352 1.00 0.00 C ATOM 321 O SER A 694 9.308 -2.490 -5.827 1.00 0.00 O ATOM 322 CB SER A 694 8.785 -0.784 -8.751 1.00 0.00 C ATOM 323 OG SER A 694 8.922 0.622 -8.867 1.00 0.00 O ATOM 0 H SER A 694 7.034 0.614 -7.718 1.00 0.00 H new ATOM 0 HA SER A 694 7.556 -2.094 -7.572 1.00 0.00 H new ATOM 0 HB2 SER A 694 9.767 -1.254 -8.809 1.00 0.00 H new ATOM 0 HB3 SER A 694 8.199 -1.166 -9.587 1.00 0.00 H new ATOM 0 HG SER A 694 9.358 0.839 -9.717 1.00 0.00 H new ATOM 329 N LYS A 695 9.897 -0.328 -6.025 1.00 0.00 N ATOM 330 CA LYS A 695 10.938 -0.404 -5.007 1.00 0.00 C ATOM 331 C LYS A 695 10.339 -0.714 -3.639 1.00 0.00 C ATOM 332 O LYS A 695 10.945 -1.417 -2.829 1.00 0.00 O ATOM 333 CB LYS A 695 11.718 0.911 -4.947 1.00 0.00 C ATOM 334 CG LYS A 695 12.914 0.952 -5.882 1.00 0.00 C ATOM 335 CD LYS A 695 12.508 1.357 -7.289 1.00 0.00 C ATOM 336 CE LYS A 695 13.677 1.957 -8.056 1.00 0.00 C ATOM 337 NZ LYS A 695 13.935 3.368 -7.658 1.00 0.00 N ATOM 0 H LYS A 695 9.790 0.593 -6.451 1.00 0.00 H new ATOM 0 HA LYS A 695 11.618 -1.211 -5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.047 1.734 -5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.061 1.074 -3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 695 13.653 1.656 -5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 695 13.391 -0.028 -5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 695 12.129 0.486 -7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 695 11.694 2.080 -7.240 1.00 0.00 H new ATOM 0 HE2 LYS A 695 14.572 1.360 -7.879 1.00 0.00 H new ATOM 0 HE3 LYS A 695 13.471 1.913 -9.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 14.717 3.752 -8.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 13.079 3.936 -7.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 14.190 3.403 -6.650 1.00 0.00 H new ATOM 351 N LEU A 696 9.145 -0.188 -3.387 1.00 0.00 N ATOM 352 CA LEU A 696 8.463 -0.411 -2.117 1.00 0.00 C ATOM 353 C LEU A 696 8.257 -1.901 -1.864 1.00 0.00 C ATOM 354 O LEU A 696 8.427 -2.379 -0.743 1.00 0.00 O ATOM 355 CB LEU A 696 7.114 0.311 -2.107 1.00 0.00 C ATOM 356 CG LEU A 696 6.152 -0.080 -0.985 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.705 0.347 0.366 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.780 0.535 -1.220 1.00 0.00 C ATOM 0 H LEU A 696 8.629 0.396 -4.045 1.00 0.00 H new ATOM 0 HA LEU A 696 9.089 -0.009 -1.321 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.299 1.383 -2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.620 0.129 -3.062 1.00 0.00 H new ATOM 0 HG LEU A 696 6.047 -1.165 -0.985 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.007 0.060 1.152 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.664 -0.141 0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.841 1.428 0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.108 0.246 -0.412 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.868 1.621 -1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.379 0.179 -2.169 1.00 0.00 H new ATOM 370 N ALA A 697 7.891 -2.629 -2.913 1.00 0.00 N ATOM 371 CA ALA A 697 7.666 -4.065 -2.805 1.00 0.00 C ATOM 372 C ALA A 697 8.858 -4.760 -2.154 1.00 0.00 C ATOM 373 O ALA A 697 8.690 -5.644 -1.313 1.00 0.00 O ATOM 374 CB ALA A 697 7.391 -4.661 -4.178 1.00 0.00 C ATOM 0 H ALA A 697 7.744 -2.248 -3.848 1.00 0.00 H new ATOM 0 HA ALA A 697 6.794 -4.224 -2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.225 -5.734 -4.082 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.505 -4.193 -4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.246 -4.483 -4.830 1.00 0.00 H new ATOM 380 N ARG A 698 10.061 -4.356 -2.549 1.00 0.00 N ATOM 381 CA ARG A 698 11.280 -4.941 -2.005 1.00 0.00 C ATOM 382 C ARG A 698 11.483 -4.522 -0.552 1.00 0.00 C ATOM 383 O ARG A 698 11.944 -5.311 0.274 1.00 0.00 O ATOM 384 CB ARG A 698 12.490 -4.522 -2.842 1.00 0.00 C ATOM 385 CG ARG A 698 12.692 -5.369 -4.088 1.00 0.00 C ATOM 386 CD ARG A 698 11.557 -5.177 -5.081 1.00 0.00 C ATOM 387 NE ARG A 698 11.957 -5.523 -6.443 1.00 0.00 N ATOM 388 CZ ARG A 698 12.097 -6.771 -6.873 1.00 0.00 C ATOM 389 NH1 ARG A 698 11.869 -7.788 -6.053 1.00 0.00 N ATOM 390 NH2 ARG A 698 12.465 -7.005 -8.127 1.00 0.00 N ATOM 0 H ARG A 698 10.217 -3.626 -3.244 1.00 0.00 H new ATOM 0 HA ARG A 698 11.180 -6.026 -2.041 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.373 -3.479 -3.137 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.386 -4.580 -2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 698 13.638 -5.105 -4.560 1.00 0.00 H new ATOM 0 HG3 ARG A 698 12.758 -6.420 -3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 698 10.708 -5.793 -4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.223 -4.140 -5.054 1.00 0.00 H new ATOM 0 HE ARG A 698 12.139 -4.764 -7.100 1.00 0.00 H new ATOM 0 HH11 ARG A 698 11.585 -7.612 -5.089 1.00 0.00 H new ATOM 0 HH12 ARG A 698 11.977 -8.746 -6.386 1.00 0.00 H new ATOM 0 HH21 ARG A 698 12.640 -6.225 -8.761 1.00 0.00 H new ATOM 0 HH22 ARG A 698 12.572 -7.964 -8.456 1.00 0.00 H new ATOM 404 N HIS A 699 11.136 -3.276 -0.247 1.00 0.00 N ATOM 405 CA HIS A 699 11.281 -2.752 1.107 1.00 0.00 C ATOM 406 C HIS A 699 10.514 -3.612 2.107 1.00 0.00 C ATOM 407 O HIS A 699 10.921 -3.750 3.260 1.00 0.00 O ATOM 408 CB HIS A 699 10.784 -1.307 1.173 1.00 0.00 C ATOM 409 CG HIS A 699 10.743 -0.751 2.563 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.853 -0.238 3.201 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.717 -0.627 3.437 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.511 0.175 4.408 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.221 -0.048 4.576 1.00 0.00 N ATOM 0 H HIS A 699 10.753 -2.610 -0.918 1.00 0.00 H new ATOM 0 HA HIS A 699 12.339 -2.777 1.369 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.431 -0.681 0.559 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.785 -1.255 0.740 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.693 -0.927 3.270 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.175 0.620 5.135 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.685 0.174 5.415 1.00 0.00 H new ATOM 421 N GLN A 700 9.404 -4.188 1.657 1.00 0.00 N ATOM 422 CA GLN A 700 8.581 -5.033 2.513 1.00 0.00 C ATOM 423 C GLN A 700 9.387 -6.209 3.054 1.00 0.00 C ATOM 424 O GLN A 700 9.038 -6.794 4.080 1.00 0.00 O ATOM 425 CB GLN A 700 7.363 -5.546 1.742 1.00 0.00 C ATOM 426 CG GLN A 700 6.332 -4.468 1.447 1.00 0.00 C ATOM 427 CD GLN A 700 4.929 -5.026 1.308 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.711 -6.231 1.443 1.00 0.00 O ATOM 429 NE2 GLN A 700 3.968 -4.151 1.037 1.00 0.00 N ATOM 0 H GLN A 700 9.054 -4.085 0.704 1.00 0.00 H new ATOM 0 HA GLN A 700 8.241 -4.431 3.355 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.697 -5.985 0.802 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.889 -6.343 2.315 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.347 -3.727 2.247 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.606 -3.950 0.528 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.193 -3.162 0.933 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.004 -4.468 0.932 1.00 0.00 H new ATOM 438 N ARG A 701 10.466 -6.550 2.358 1.00 0.00 N ATOM 439 CA ARG A 701 11.321 -7.658 2.767 1.00 0.00 C ATOM 440 C ARG A 701 11.737 -7.512 4.228 1.00 0.00 C ATOM 441 O ARG A 701 11.653 -8.463 5.006 1.00 0.00 O ATOM 442 CB ARG A 701 12.563 -7.728 1.877 1.00 0.00 C ATOM 443 CG ARG A 701 12.285 -8.274 0.486 1.00 0.00 C ATOM 444 CD ARG A 701 12.314 -9.795 0.469 1.00 0.00 C ATOM 445 NE ARG A 701 12.060 -10.332 -0.865 1.00 0.00 N ATOM 446 CZ ARG A 701 12.974 -10.371 -1.828 1.00 0.00 C ATOM 447 NH1 ARG A 701 14.196 -9.907 -1.606 1.00 0.00 N ATOM 448 NH2 ARG A 701 12.667 -10.875 -3.017 1.00 0.00 N ATOM 0 H ARG A 701 10.769 -6.075 1.508 1.00 0.00 H new ATOM 0 HA ARG A 701 10.753 -8.582 2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.992 -6.730 1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.312 -8.355 2.361 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.311 -7.924 0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 701 13.026 -7.887 -0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 701 13.285 -10.143 0.821 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.567 -10.180 1.163 1.00 0.00 H new ATOM 0 HE ARG A 701 11.130 -10.697 -1.068 1.00 0.00 H new ATOM 0 HH11 ARG A 701 14.436 -9.519 -0.694 1.00 0.00 H new ATOM 0 HH12 ARG A 701 14.896 -9.938 -2.347 1.00 0.00 H new ATOM 0 HH21 ARG A 701 11.728 -11.233 -3.192 1.00 0.00 H new ATOM 0 HH22 ARG A 701 13.370 -10.904 -3.755 1.00 0.00 H new ATOM 462 N VAL A 702 12.186 -6.316 4.594 1.00 0.00 N ATOM 463 CA VAL A 702 12.615 -6.045 5.961 1.00 0.00 C ATOM 464 C VAL A 702 11.547 -6.465 6.965 1.00 0.00 C ATOM 465 O VAL A 702 11.857 -6.846 8.094 1.00 0.00 O ATOM 466 CB VAL A 702 12.936 -4.552 6.163 1.00 0.00 C ATOM 467 CG1 VAL A 702 13.975 -4.088 5.154 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.669 -3.717 6.060 1.00 0.00 C ATOM 0 H VAL A 702 12.262 -5.519 3.963 1.00 0.00 H new ATOM 0 HA VAL A 702 13.519 -6.629 6.131 1.00 0.00 H new ATOM 0 HB VAL A 702 13.351 -4.419 7.162 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.189 -3.031 5.312 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.890 -4.667 5.282 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.592 -4.233 4.144 1.00 0.00 H new ATOM 0 HG21 VAL A 702 11.914 -2.665 6.205 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.223 -3.853 5.075 1.00 0.00 H new ATOM 0 HG23 VAL A 702 10.961 -4.034 6.826 1.00 0.00 H new ATOM 478 N HIS A 703 10.288 -6.392 6.546 1.00 0.00 N ATOM 479 CA HIS A 703 9.172 -6.766 7.408 1.00 0.00 C ATOM 480 C HIS A 703 8.659 -8.160 7.060 1.00 0.00 C ATOM 481 O HIS A 703 7.454 -8.413 7.082 1.00 0.00 O ATOM 482 CB HIS A 703 8.039 -5.746 7.283 1.00 0.00 C ATOM 483 CG HIS A 703 8.493 -4.326 7.428 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.988 -3.811 8.607 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.525 -3.311 6.533 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.304 -2.541 8.432 1.00 0.00 C ATOM 487 NE2 HIS A 703 9.033 -2.213 7.181 1.00 0.00 N ATOM 0 H HIS A 703 10.015 -6.077 5.615 1.00 0.00 H new ATOM 0 HA HIS A 703 9.529 -6.777 8.438 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.557 -5.868 6.313 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.286 -5.957 8.042 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.210 -3.357 5.501 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.714 -1.882 9.183 1.00 0.00 H new ATOM 0 HE2 HIS A 703 9.178 -1.293 6.765 1.00 0.00 H new