USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 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= 0.684 USER MOD Set 1.2: A 686 CYS SG : rot -60:sc= 1.2 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.665 K(o=0.49,f=-4.7!) USER MOD Set 1.4: A 703 HIS : no HD1:sc= -2.07 K(o=0.49,f=-0.039) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN :FLIP amide:sc= -1.94! C(o=-2.5!,f=-1.9!) USER MOD Single : A 684 ASN :FLIP amide:sc= 0.942 F(o=-0.041,f=0.94) USER MOD Single : A 688 LYS NZ :NH3+ -127:sc= 0.39 (180deg=0) USER MOD Single : A 691 SER OG : rot 180:sc= 0 USER MOD Single : A 692 GLN : amide:sc= -0.038 X(o=-0.038,f=0) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : A 694 SER OG : rot 170:sc= -0.349 USER MOD Single : A 695 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 700 GLN : amide:sc= -0.0691 K(o=-0.069,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -2.117 3.994 1.514 1.00 0.00 N ATOM 117 CA PRO A 680 -2.515 2.796 0.769 1.00 0.00 C ATOM 118 C PRO A 680 -1.336 1.872 0.485 1.00 0.00 C ATOM 119 O PRO A 680 -1.421 0.661 0.687 1.00 0.00 O ATOM 120 CB PRO A 680 -3.077 3.363 -0.538 1.00 0.00 C ATOM 121 CG PRO A 680 -2.405 4.682 -0.699 1.00 0.00 C ATOM 122 CD PRO A 680 -2.196 5.213 0.693 1.00 0.00 C ATOM 0 HA PRO A 680 -3.226 2.186 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.863 2.704 -1.380 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.160 3.474 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.455 4.575 -1.222 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -3.019 5.363 -1.289 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.284 5.806 0.764 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -3.019 5.856 1.006 1.00 0.00 H new ATOM 130 N TYR A 681 -0.236 2.451 0.015 1.00 0.00 N ATOM 131 CA TYR A 681 0.960 1.678 -0.298 1.00 0.00 C ATOM 132 C TYR A 681 2.110 2.053 0.631 1.00 0.00 C ATOM 133 O TYR A 681 3.001 1.245 0.891 1.00 0.00 O ATOM 134 CB TYR A 681 1.372 1.904 -1.754 1.00 0.00 C ATOM 135 CG TYR A 681 1.774 3.330 -2.055 1.00 0.00 C ATOM 136 CD1 TYR A 681 3.075 3.767 -1.834 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.854 4.241 -2.559 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.447 5.069 -2.107 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.218 5.544 -2.836 1.00 0.00 C ATOM 140 CZ TYR A 681 2.515 5.954 -2.608 1.00 0.00 C ATOM 141 OH TYR A 681 2.881 7.252 -2.882 1.00 0.00 O ATOM 0 H TYR A 681 -0.148 3.452 -0.157 1.00 0.00 H new ATOM 0 HA TYR A 681 0.728 0.623 -0.152 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.204 1.242 -1.994 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.544 1.624 -2.405 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.807 3.077 -1.442 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.163 3.925 -2.737 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.462 5.392 -1.929 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.491 6.239 -3.229 1.00 0.00 H new ATOM 0 HH TYR A 681 2.108 7.744 -3.230 1.00 0.00 H new ATOM 151 N GLN A 682 2.081 3.285 1.130 1.00 0.00 N ATOM 152 CA GLN A 682 3.121 3.768 2.031 1.00 0.00 C ATOM 153 C GLN A 682 3.325 2.803 3.194 1.00 0.00 C ATOM 154 O GLN A 682 2.396 2.526 3.954 1.00 0.00 O ATOM 155 CB GLN A 682 2.761 5.157 2.561 1.00 0.00 C ATOM 156 CG GLN A 682 3.904 5.846 3.289 1.00 0.00 C ATOM 157 CD GLN A 682 3.807 7.358 3.228 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.678 7.895 2.021 1.00 0.00 O flip ATOM 159 NE2 GLN A 682 3.848 8.035 4.256 1.00 0.00 N flip ATOM 0 H GLN A 682 1.350 3.966 0.926 1.00 0.00 H new ATOM 0 HA GLN A 682 4.053 3.832 1.469 1.00 0.00 H new ATOM 0 HB2 GLN A 682 2.442 5.783 1.728 1.00 0.00 H new ATOM 0 HB3 GLN A 682 1.911 5.069 3.237 1.00 0.00 H new ATOM 0 HG2 GLN A 682 3.910 5.528 4.332 1.00 0.00 H new ATOM 0 HG3 GLN A 682 4.851 5.529 2.853 1.00 0.00 H new ATOM 0 HE21 GLN A 682 3.948 7.579 5.163 1.00 0.00 H new ATOM 0 HE22 GLN A 682 3.782 9.051 4.200 1.00 0.00 H new ATOM 168 N CYS A 683 4.545 2.295 3.329 1.00 0.00 N ATOM 169 CA CYS A 683 4.871 1.360 4.399 1.00 0.00 C ATOM 170 C CYS A 683 4.460 1.923 5.756 1.00 0.00 C ATOM 171 O CYS A 683 4.962 2.960 6.187 1.00 0.00 O ATOM 172 CB CYS A 683 6.369 1.051 4.395 1.00 0.00 C ATOM 173 SG CYS A 683 6.846 -0.329 5.484 1.00 0.00 S ATOM 0 H CYS A 683 5.325 2.515 2.710 1.00 0.00 H new ATOM 0 HA CYS A 683 4.316 0.438 4.225 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.679 0.819 3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.914 1.945 4.699 1.00 0.00 H new ATOM 0 HG CYS A 683 7.585 -1.169 4.822 1.00 0.00 H new ATOM 178 N ASN A 684 3.544 1.230 6.425 1.00 0.00 N ATOM 179 CA ASN A 684 3.065 1.661 7.734 1.00 0.00 C ATOM 180 C ASN A 684 3.865 0.998 8.851 1.00 0.00 C ATOM 181 O ASN A 684 3.975 1.536 9.952 1.00 0.00 O ATOM 182 CB ASN A 684 1.579 1.330 7.890 1.00 0.00 C ATOM 183 CG ASN A 684 0.683 2.418 7.331 1.00 0.00 C ATOM 184 OD1 ASN A 684 -0.248 2.896 8.149 1.00 0.00 O flip ATOM 185 ND2 ASN A 684 0.826 2.824 6.177 1.00 0.00 N flip ATOM 0 H ASN A 684 3.119 0.368 6.083 1.00 0.00 H new ATOM 0 HA ASN A 684 3.200 2.740 7.806 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.364 0.390 7.383 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.351 1.182 8.946 1.00 0.00 H new ATOM 0 HD21 ASN A 684 1.555 2.428 5.584 1.00 0.00 H new ATOM 0 HD22 ASN A 684 0.216 3.556 5.815 1.00 0.00 H new ATOM 192 N GLU A 685 4.422 -0.174 8.558 1.00 0.00 N ATOM 193 CA GLU A 685 5.211 -0.909 9.538 1.00 0.00 C ATOM 194 C GLU A 685 6.295 -0.021 10.141 1.00 0.00 C ATOM 195 O GLU A 685 6.521 -0.032 11.352 1.00 0.00 O ATOM 196 CB GLU A 685 5.848 -2.141 8.892 1.00 0.00 C ATOM 197 CG GLU A 685 4.838 -3.181 8.436 1.00 0.00 C ATOM 198 CD GLU A 685 4.404 -4.104 9.558 1.00 0.00 C ATOM 199 OE1 GLU A 685 3.771 -3.614 10.517 1.00 0.00 O ATOM 200 OE2 GLU A 685 4.698 -5.315 9.478 1.00 0.00 O ATOM 0 H GLU A 685 4.341 -0.633 7.651 1.00 0.00 H new ATOM 0 HA GLU A 685 4.543 -1.230 10.337 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.443 -1.825 8.035 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.534 -2.601 9.604 1.00 0.00 H new ATOM 0 HG2 GLU A 685 3.963 -2.677 8.026 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.271 -3.774 7.630 1.00 0.00 H new ATOM 207 N CYS A 686 6.963 0.749 9.289 1.00 0.00 N ATOM 208 CA CYS A 686 8.024 1.644 9.735 1.00 0.00 C ATOM 209 C CYS A 686 7.657 3.100 9.466 1.00 0.00 C ATOM 210 O CYS A 686 8.118 4.006 10.159 1.00 0.00 O ATOM 211 CB CYS A 686 9.339 1.300 9.032 1.00 0.00 C ATOM 212 SG CYS A 686 9.330 1.622 7.239 1.00 0.00 S ATOM 0 H CYS A 686 6.788 0.771 8.284 1.00 0.00 H new ATOM 0 HA CYS A 686 8.148 1.512 10.810 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.144 1.875 9.489 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.564 0.247 9.200 1.00 0.00 H new ATOM 0 HG CYS A 686 8.404 0.906 6.674 1.00 0.00 H new ATOM 217 N GLY A 687 6.822 3.317 8.455 1.00 0.00 N ATOM 218 CA GLY A 687 6.406 4.665 8.112 1.00 0.00 C ATOM 219 C GLY A 687 7.279 5.286 7.040 1.00 0.00 C ATOM 220 O GLY A 687 7.602 6.473 7.102 1.00 0.00 O ATOM 0 H GLY A 687 6.426 2.584 7.867 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.372 4.646 7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.434 5.289 9.005 1.00 0.00 H new ATOM 224 N LYS A 688 7.665 4.483 6.054 1.00 0.00 N ATOM 225 CA LYS A 688 8.507 4.960 4.964 1.00 0.00 C ATOM 226 C LYS A 688 7.723 5.019 3.657 1.00 0.00 C ATOM 227 O LYS A 688 6.726 4.318 3.488 1.00 0.00 O ATOM 228 CB LYS A 688 9.727 4.051 4.799 1.00 0.00 C ATOM 229 CG LYS A 688 10.770 4.600 3.840 1.00 0.00 C ATOM 230 CD LYS A 688 12.101 3.883 3.995 1.00 0.00 C ATOM 231 CE LYS A 688 13.262 4.767 3.567 1.00 0.00 C ATOM 232 NZ LYS A 688 13.525 4.668 2.104 1.00 0.00 N ATOM 0 H LYS A 688 7.408 3.498 5.988 1.00 0.00 H new ATOM 0 HA LYS A 688 8.843 5.967 5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.188 3.896 5.774 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.397 3.075 4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.415 4.493 2.815 1.00 0.00 H new ATOM 0 HG3 LYS A 688 10.907 5.666 4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.235 3.582 5.034 1.00 0.00 H new ATOM 0 HD3 LYS A 688 12.096 2.971 3.397 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.045 5.803 3.828 1.00 0.00 H new ATOM 0 HE3 LYS A 688 14.158 4.481 4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.527 4.440 1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 12.931 3.919 1.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 13.301 5.576 1.649 1.00 0.00 H new ATOM 246 N ALA A 689 8.182 5.858 2.734 1.00 0.00 N ATOM 247 CA ALA A 689 7.525 6.004 1.441 1.00 0.00 C ATOM 248 C ALA A 689 8.538 5.951 0.302 1.00 0.00 C ATOM 249 O ALA A 689 9.716 6.254 0.491 1.00 0.00 O ATOM 250 CB ALA A 689 6.741 7.307 1.392 1.00 0.00 C ATOM 0 H ALA A 689 9.006 6.447 2.858 1.00 0.00 H new ATOM 0 HA ALA A 689 6.833 5.171 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 689 6.255 7.403 0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.985 7.307 2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.420 8.146 1.543 1.00 0.00 H new ATOM 256 N PHE A 690 8.071 5.564 -0.881 1.00 0.00 N ATOM 257 CA PHE A 690 8.937 5.469 -2.050 1.00 0.00 C ATOM 258 C PHE A 690 8.277 6.109 -3.269 1.00 0.00 C ATOM 259 O PHE A 690 7.062 6.028 -3.444 1.00 0.00 O ATOM 260 CB PHE A 690 9.272 4.006 -2.347 1.00 0.00 C ATOM 261 CG PHE A 690 10.096 3.351 -1.275 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.520 2.977 -0.072 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.445 3.107 -1.473 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.277 2.375 0.916 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.207 2.505 -0.489 1.00 0.00 C ATOM 266 CZ PHE A 690 11.621 2.137 0.707 1.00 0.00 C ATOM 0 H PHE A 690 7.098 5.311 -1.055 1.00 0.00 H new ATOM 0 HA PHE A 690 9.859 6.008 -1.832 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.345 3.448 -2.474 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.810 3.949 -3.293 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.469 3.158 0.096 1.00 0.00 H new ATOM 0 HD2 PHE A 690 11.907 3.390 -2.407 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.817 2.091 1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.259 2.323 -0.655 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.213 1.664 1.477 1.00 0.00 H new ATOM 276 N SER A 691 9.089 6.745 -4.108 1.00 0.00 N ATOM 277 CA SER A 691 8.584 7.402 -5.308 1.00 0.00 C ATOM 278 C SER A 691 7.842 6.411 -6.199 1.00 0.00 C ATOM 279 O SER A 691 6.946 6.789 -6.953 1.00 0.00 O ATOM 280 CB SER A 691 9.735 8.043 -6.086 1.00 0.00 C ATOM 281 OG SER A 691 9.362 8.301 -7.428 1.00 0.00 O ATOM 0 H SER A 691 10.098 6.819 -3.979 1.00 0.00 H new ATOM 0 HA SER A 691 7.885 8.180 -5.000 1.00 0.00 H new ATOM 0 HB2 SER A 691 10.031 8.974 -5.602 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.603 7.384 -6.067 1.00 0.00 H new ATOM 0 HG SER A 691 10.114 8.712 -7.903 1.00 0.00 H new ATOM 287 N GLN A 692 8.224 5.141 -6.107 1.00 0.00 N ATOM 288 CA GLN A 692 7.596 4.095 -6.905 1.00 0.00 C ATOM 289 C GLN A 692 7.278 2.874 -6.049 1.00 0.00 C ATOM 290 O GLN A 692 8.033 2.525 -5.141 1.00 0.00 O ATOM 291 CB GLN A 692 8.507 3.696 -8.067 1.00 0.00 C ATOM 292 CG GLN A 692 8.457 4.662 -9.240 1.00 0.00 C ATOM 293 CD GLN A 692 8.757 3.989 -10.564 1.00 0.00 C ATOM 294 OE1 GLN A 692 8.033 4.170 -11.544 1.00 0.00 O ATOM 295 NE2 GLN A 692 9.829 3.207 -10.602 1.00 0.00 N ATOM 0 H GLN A 692 8.965 4.812 -5.488 1.00 0.00 H new ATOM 0 HA GLN A 692 6.661 4.488 -7.304 1.00 0.00 H new ATOM 0 HB2 GLN A 692 9.533 3.629 -7.706 1.00 0.00 H new ATOM 0 HB3 GLN A 692 8.225 2.702 -8.414 1.00 0.00 H new ATOM 0 HG2 GLN A 692 7.469 5.121 -9.286 1.00 0.00 H new ATOM 0 HG3 GLN A 692 9.175 5.466 -9.075 1.00 0.00 H new ATOM 0 HE21 GLN A 692 10.401 3.085 -9.766 1.00 0.00 H new ATOM 0 HE22 GLN A 692 10.081 2.728 -11.467 1.00 0.00 H new ATOM 304 N THR A 693 6.154 2.227 -6.344 1.00 0.00 N ATOM 305 CA THR A 693 5.736 1.045 -5.601 1.00 0.00 C ATOM 306 C THR A 693 6.659 -0.135 -5.879 1.00 0.00 C ATOM 307 O THR A 693 6.788 -1.042 -5.056 1.00 0.00 O ATOM 308 CB THR A 693 4.290 0.645 -5.951 1.00 0.00 C ATOM 309 OG1 THR A 693 4.076 0.766 -7.362 1.00 0.00 O ATOM 310 CG2 THR A 693 3.291 1.516 -5.205 1.00 0.00 C ATOM 0 H THR A 693 5.518 2.502 -7.092 1.00 0.00 H new ATOM 0 HA THR A 693 5.789 1.302 -4.543 1.00 0.00 H new ATOM 0 HB THR A 693 4.140 -0.391 -5.649 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.155 0.508 -7.576 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.277 1.214 -5.469 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.437 1.399 -4.131 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.442 2.560 -5.480 1.00 0.00 H new ATOM 318 N SER A 694 7.301 -0.118 -7.043 1.00 0.00 N ATOM 319 CA SER A 694 8.211 -1.189 -7.430 1.00 0.00 C ATOM 320 C SER A 694 9.270 -1.417 -6.356 1.00 0.00 C ATOM 321 O SER A 694 9.427 -2.528 -5.849 1.00 0.00 O ATOM 322 CB SER A 694 8.884 -0.858 -8.764 1.00 0.00 C ATOM 323 OG SER A 694 9.038 0.542 -8.923 1.00 0.00 O ATOM 0 H SER A 694 7.207 0.626 -7.734 1.00 0.00 H new ATOM 0 HA SER A 694 7.629 -2.104 -7.542 1.00 0.00 H new ATOM 0 HB2 SER A 694 9.859 -1.342 -8.813 1.00 0.00 H new ATOM 0 HB3 SER A 694 8.288 -1.257 -9.585 1.00 0.00 H new ATOM 0 HG SER A 694 9.609 0.722 -9.699 1.00 0.00 H new ATOM 329 N LYS A 695 9.994 -0.358 -6.013 1.00 0.00 N ATOM 330 CA LYS A 695 11.038 -0.439 -4.998 1.00 0.00 C ATOM 331 C LYS A 695 10.440 -0.731 -3.626 1.00 0.00 C ATOM 332 O LYS A 695 11.058 -1.403 -2.799 1.00 0.00 O ATOM 333 CB LYS A 695 11.836 0.866 -4.952 1.00 0.00 C ATOM 334 CG LYS A 695 12.484 1.229 -6.276 1.00 0.00 C ATOM 335 CD LYS A 695 13.753 2.040 -6.071 1.00 0.00 C ATOM 336 CE LYS A 695 14.922 1.155 -5.667 1.00 0.00 C ATOM 337 NZ LYS A 695 16.201 1.915 -5.613 1.00 0.00 N ATOM 0 H LYS A 695 9.877 0.568 -6.424 1.00 0.00 H new ATOM 0 HA LYS A 695 11.707 -1.257 -5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.174 1.676 -4.647 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.610 0.782 -4.189 1.00 0.00 H new ATOM 0 HG2 LYS A 695 12.718 0.319 -6.829 1.00 0.00 H new ATOM 0 HG3 LYS A 695 11.780 1.799 -6.882 1.00 0.00 H new ATOM 0 HD2 LYS A 695 13.999 2.572 -6.990 1.00 0.00 H new ATOM 0 HD3 LYS A 695 13.584 2.794 -5.302 1.00 0.00 H new ATOM 0 HE2 LYS A 695 14.722 0.712 -4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 695 15.018 0.333 -6.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 16.973 1.276 -5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 16.406 2.317 -6.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 16.119 2.683 -4.917 1.00 0.00 H new ATOM 351 N LEU A 696 9.235 -0.224 -3.390 1.00 0.00 N ATOM 352 CA LEU A 696 8.553 -0.432 -2.117 1.00 0.00 C ATOM 353 C LEU A 696 8.330 -1.918 -1.855 1.00 0.00 C ATOM 354 O LEU A 696 8.502 -2.393 -0.733 1.00 0.00 O ATOM 355 CB LEU A 696 7.213 0.306 -2.108 1.00 0.00 C ATOM 356 CG LEU A 696 6.259 -0.049 -0.967 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.825 0.414 0.366 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.888 0.564 -1.208 1.00 0.00 C ATOM 0 H LEU A 696 8.710 0.334 -4.063 1.00 0.00 H new ATOM 0 HA LEU A 696 9.186 -0.033 -1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.411 1.377 -2.069 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.706 0.110 -3.053 1.00 0.00 H new ATOM 0 HG LEU A 696 6.150 -1.133 -0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.132 0.153 1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.784 -0.073 0.543 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.965 1.495 0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.222 0.301 -0.386 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.980 1.648 -1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.478 0.182 -2.143 1.00 0.00 H new ATOM 370 N ALA A 697 7.949 -2.647 -2.899 1.00 0.00 N ATOM 371 CA ALA A 697 7.707 -4.079 -2.783 1.00 0.00 C ATOM 372 C ALA A 697 8.906 -4.790 -2.164 1.00 0.00 C ATOM 373 O ALA A 697 8.748 -5.711 -1.362 1.00 0.00 O ATOM 374 CB ALA A 697 7.385 -4.673 -4.147 1.00 0.00 C ATOM 0 H ALA A 697 7.801 -2.269 -3.835 1.00 0.00 H new ATOM 0 HA ALA A 697 6.851 -4.225 -2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.207 -5.743 -4.045 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.494 -4.194 -4.551 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.224 -4.508 -4.823 1.00 0.00 H new ATOM 380 N ARG A 698 10.104 -4.358 -2.542 1.00 0.00 N ATOM 381 CA ARG A 698 11.330 -4.954 -2.026 1.00 0.00 C ATOM 382 C ARG A 698 11.570 -4.536 -0.578 1.00 0.00 C ATOM 383 O ARG A 698 12.111 -5.303 0.219 1.00 0.00 O ATOM 384 CB ARG A 698 12.525 -4.547 -2.890 1.00 0.00 C ATOM 385 CG ARG A 698 12.552 -5.226 -4.250 1.00 0.00 C ATOM 386 CD ARG A 698 11.647 -4.516 -5.245 1.00 0.00 C ATOM 387 NE ARG A 698 12.075 -4.732 -6.624 1.00 0.00 N ATOM 388 CZ ARG A 698 11.893 -5.872 -7.281 1.00 0.00 C ATOM 389 NH1 ARG A 698 11.293 -6.894 -6.687 1.00 0.00 N ATOM 390 NH2 ARG A 698 12.310 -5.991 -8.535 1.00 0.00 N ATOM 0 H ARG A 698 10.252 -3.597 -3.204 1.00 0.00 H new ATOM 0 HA ARG A 698 11.219 -6.038 -2.060 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.508 -3.467 -3.033 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.446 -4.784 -2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 698 13.573 -5.240 -4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 698 12.237 -6.264 -4.146 1.00 0.00 H new ATOM 0 HD2 ARG A 698 10.624 -4.872 -5.123 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.640 -3.447 -5.031 1.00 0.00 H new ATOM 0 HE ARG A 698 12.540 -3.965 -7.110 1.00 0.00 H new ATOM 0 HH11 ARG A 698 10.970 -6.806 -5.724 1.00 0.00 H new ATOM 0 HH12 ARG A 698 11.154 -7.768 -7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 698 12.771 -5.206 -8.996 1.00 0.00 H new ATOM 0 HH22 ARG A 698 12.170 -6.867 -9.038 1.00 0.00 H new ATOM 404 N HIS A 699 11.165 -3.315 -0.245 1.00 0.00 N ATOM 405 CA HIS A 699 11.335 -2.795 1.107 1.00 0.00 C ATOM 406 C HIS A 699 10.505 -3.595 2.106 1.00 0.00 C ATOM 407 O HIS A 699 10.897 -3.760 3.261 1.00 0.00 O ATOM 408 CB HIS A 699 10.939 -1.319 1.162 1.00 0.00 C ATOM 409 CG HIS A 699 10.916 -0.756 2.550 1.00 0.00 C ATOM 410 ND1 HIS A 699 12.047 -0.308 3.199 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.890 -0.569 3.413 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.718 0.129 4.401 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.415 -0.018 4.556 1.00 0.00 N ATOM 0 H HIS A 699 10.717 -2.667 -0.893 1.00 0.00 H new ATOM 0 HA HIS A 699 12.387 -2.891 1.377 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.637 -0.741 0.556 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.953 -1.199 0.714 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.852 -0.809 3.236 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.399 0.537 5.133 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.885 0.236 5.389 1.00 0.00 H new ATOM 421 N GLN A 700 9.356 -4.087 1.653 1.00 0.00 N ATOM 422 CA GLN A 700 8.471 -4.868 2.508 1.00 0.00 C ATOM 423 C GLN A 700 9.187 -6.100 3.053 1.00 0.00 C ATOM 424 O GLN A 700 8.792 -6.656 4.079 1.00 0.00 O ATOM 425 CB GLN A 700 7.221 -5.292 1.733 1.00 0.00 C ATOM 426 CG GLN A 700 6.381 -4.121 1.248 1.00 0.00 C ATOM 427 CD GLN A 700 4.959 -4.524 0.912 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.498 -5.599 1.297 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.253 -3.661 0.191 1.00 0.00 N ATOM 0 H GLN A 700 9.017 -3.958 0.700 1.00 0.00 H new ATOM 0 HA GLN A 700 8.174 -4.241 3.349 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.522 -5.893 0.875 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.608 -5.930 2.369 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.364 -3.348 2.016 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.849 -3.684 0.366 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.674 -2.781 -0.107 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.290 -3.878 -0.064 1.00 0.00 H new ATOM 438 N ARG A 701 10.240 -6.521 2.361 1.00 0.00 N ATOM 439 CA ARG A 701 11.009 -7.688 2.775 1.00 0.00 C ATOM 440 C ARG A 701 11.431 -7.570 4.237 1.00 0.00 C ATOM 441 O ARG A 701 11.277 -8.511 5.016 1.00 0.00 O ATOM 442 CB ARG A 701 12.246 -7.851 1.888 1.00 0.00 C ATOM 443 CG ARG A 701 11.924 -8.293 0.470 1.00 0.00 C ATOM 444 CD ARG A 701 11.341 -9.697 0.443 1.00 0.00 C ATOM 445 NE ARG A 701 11.260 -10.230 -0.915 1.00 0.00 N ATOM 446 CZ ARG A 701 10.939 -11.489 -1.192 1.00 0.00 C ATOM 447 NH1 ARG A 701 10.669 -12.339 -0.211 1.00 0.00 N ATOM 448 NH2 ARG A 701 10.886 -11.899 -2.453 1.00 0.00 N ATOM 0 H ARG A 701 10.580 -6.071 1.511 1.00 0.00 H new ATOM 0 HA ARG A 701 10.374 -8.567 2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.784 -6.904 1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 701 12.916 -8.580 2.344 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.216 -7.595 0.022 1.00 0.00 H new ATOM 0 HG3 ARG A 701 12.829 -8.262 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 701 11.956 -10.357 1.055 1.00 0.00 H new ATOM 0 HD3 ARG A 701 10.346 -9.685 0.888 1.00 0.00 H new ATOM 0 HE ARG A 701 11.461 -9.601 -1.693 1.00 0.00 H new ATOM 0 HH11 ARG A 701 10.707 -12.027 0.759 1.00 0.00 H new ATOM 0 HH12 ARG A 701 10.423 -13.305 -0.427 1.00 0.00 H new ATOM 0 HH21 ARG A 701 11.092 -11.247 -3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 701 10.639 -12.866 -2.665 1.00 0.00 H new ATOM 462 N VAL A 702 11.964 -6.409 4.602 1.00 0.00 N ATOM 463 CA VAL A 702 12.407 -6.167 5.970 1.00 0.00 C ATOM 464 C VAL A 702 11.309 -6.508 6.971 1.00 0.00 C ATOM 465 O VAL A 702 11.587 -6.909 8.102 1.00 0.00 O ATOM 466 CB VAL A 702 12.834 -4.701 6.171 1.00 0.00 C ATOM 467 CG1 VAL A 702 13.905 -4.314 5.164 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.630 -3.777 6.064 1.00 0.00 C ATOM 0 H VAL A 702 12.100 -5.621 3.969 1.00 0.00 H new ATOM 0 HA VAL A 702 13.267 -6.814 6.144 1.00 0.00 H new ATOM 0 HB VAL A 702 13.256 -4.597 7.171 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.194 -3.275 5.321 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.776 -4.957 5.294 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.514 -4.433 4.153 1.00 0.00 H new ATOM 0 HG21 VAL A 702 11.949 -2.745 6.209 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.177 -3.882 5.078 1.00 0.00 H new ATOM 0 HG23 VAL A 702 10.900 -4.041 6.829 1.00 0.00 H new ATOM 478 N HIS A 703 10.059 -6.346 6.549 1.00 0.00 N ATOM 479 CA HIS A 703 8.917 -6.637 7.409 1.00 0.00 C ATOM 480 C HIS A 703 8.307 -7.992 7.061 1.00 0.00 C ATOM 481 O HIS A 703 7.088 -8.162 7.094 1.00 0.00 O ATOM 482 CB HIS A 703 7.861 -5.540 7.278 1.00 0.00 C ATOM 483 CG HIS A 703 8.413 -4.155 7.423 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.937 -3.674 8.604 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.524 -3.148 6.526 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.345 -2.430 8.428 1.00 0.00 C ATOM 487 NE2 HIS A 703 9.105 -2.087 7.176 1.00 0.00 N ATOM 0 H HIS A 703 9.811 -6.015 5.617 1.00 0.00 H new ATOM 0 HA HIS A 703 9.269 -6.671 8.440 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.376 -5.629 6.306 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.091 -5.696 8.034 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.214 -3.174 5.492 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.798 -1.801 9.180 1.00 0.00 H new ATOM 0 HE2 HIS A 703 9.317 -1.181 6.759 1.00 0.00 H new