USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 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 160:sc= 0.818 USER MOD Set 1.2: A 686 CYS SG : rot -54:sc= 1.01 USER MOD Set 1.3: A 699 HIS : no HD1:sc= -0.307 K(o=-0.52,f=-5.4!) USER MOD Set 1.4: A 703 HIS : no HE2:sc= -2.05 K(o=-0.52,f=-1.2) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -4.3! C(o=-4.3!,f=-5.5!) USER MOD Single : A 684 ASN : amide:sc= -0.0655 X(o=-0.065,f=-0.55) 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 K(o=0,f=-1.5) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0 USER MOD Single : A 694 SER OG : rot 180:sc= 0 USER MOD Single : A 695 LYS NZ :NH3+ -137:sc= -0.278 (180deg=-2.13) USER MOD Single : A 700 GLN : amide:sc=-0.00025 X(o=-0.00025,f=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -1.880 4.700 1.338 1.00 0.00 N ATOM 117 CA PRO A 680 -2.497 3.490 0.787 1.00 0.00 C ATOM 118 C PRO A 680 -1.482 2.377 0.549 1.00 0.00 C ATOM 119 O PRO A 680 -1.705 1.228 0.931 1.00 0.00 O ATOM 120 CB PRO A 680 -3.089 3.967 -0.542 1.00 0.00 C ATOM 121 CG PRO A 680 -2.262 5.146 -0.923 1.00 0.00 C ATOM 122 CD PRO A 680 -1.865 5.808 0.368 1.00 0.00 C ATOM 0 HA PRO A 680 -3.233 3.062 1.468 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -3.039 3.186 -1.301 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.139 4.238 -0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.383 4.839 -1.491 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.827 5.831 -1.555 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -0.879 6.267 0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.564 6.596 0.647 1.00 0.00 H new ATOM 130 N TYR A 681 -0.367 2.726 -0.083 1.00 0.00 N ATOM 131 CA TYR A 681 0.682 1.756 -0.374 1.00 0.00 C ATOM 132 C TYR A 681 1.905 1.995 0.507 1.00 0.00 C ATOM 133 O TYR A 681 2.654 1.068 0.812 1.00 0.00 O ATOM 134 CB TYR A 681 1.080 1.830 -1.849 1.00 0.00 C ATOM 135 CG TYR A 681 1.549 3.201 -2.281 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.852 3.620 -2.038 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.690 4.076 -2.934 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.284 4.872 -2.431 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.115 5.329 -3.332 1.00 0.00 C ATOM 140 CZ TYR A 681 2.412 5.723 -3.077 1.00 0.00 C ATOM 141 OH TYR A 681 2.839 6.970 -3.472 1.00 0.00 O ATOM 0 H TYR A 681 -0.166 3.673 -0.404 1.00 0.00 H new ATOM 0 HA TYR A 681 0.291 0.761 -0.160 1.00 0.00 H new ATOM 0 HB2 TYR A 681 1.873 1.107 -2.039 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.228 1.537 -2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.538 2.956 -1.534 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.327 3.772 -3.134 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.299 5.183 -2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.435 5.997 -3.840 1.00 0.00 H new ATOM 0 HH TYR A 681 2.103 7.443 -3.914 1.00 0.00 H new ATOM 151 N GLN A 682 2.098 3.246 0.912 1.00 0.00 N ATOM 152 CA GLN A 682 3.229 3.609 1.758 1.00 0.00 C ATOM 153 C GLN A 682 3.299 2.710 2.988 1.00 0.00 C ATOM 154 O GLN A 682 2.305 2.522 3.690 1.00 0.00 O ATOM 155 CB GLN A 682 3.124 5.073 2.187 1.00 0.00 C ATOM 156 CG GLN A 682 4.196 5.495 3.179 1.00 0.00 C ATOM 157 CD GLN A 682 4.187 6.987 3.448 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.719 7.775 2.626 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.706 7.384 4.604 1.00 0.00 N ATOM 0 H GLN A 682 1.486 4.025 0.668 1.00 0.00 H new ATOM 0 HA GLN A 682 4.142 3.473 1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 682 3.189 5.707 1.303 1.00 0.00 H new ATOM 0 HB3 GLN A 682 2.143 5.243 2.631 1.00 0.00 H new ATOM 0 HG2 GLN A 682 4.049 4.960 4.117 1.00 0.00 H new ATOM 0 HG3 GLN A 682 5.174 5.204 2.796 1.00 0.00 H new ATOM 0 HE21 GLN A 682 5.083 6.697 5.257 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.727 8.376 4.839 1.00 0.00 H new ATOM 168 N CYS A 683 4.479 2.156 3.244 1.00 0.00 N ATOM 169 CA CYS A 683 4.680 1.275 4.388 1.00 0.00 C ATOM 170 C CYS A 683 4.194 1.937 5.675 1.00 0.00 C ATOM 171 O CYS A 683 4.541 3.080 5.966 1.00 0.00 O ATOM 172 CB CYS A 683 6.158 0.904 4.520 1.00 0.00 C ATOM 173 SG CYS A 683 6.513 -0.267 5.870 1.00 0.00 S ATOM 0 H CYS A 683 5.312 2.302 2.674 1.00 0.00 H new ATOM 0 HA CYS A 683 4.098 0.368 4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.498 0.471 3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.737 1.813 4.681 1.00 0.00 H new ATOM 0 HG CYS A 683 7.661 -0.839 5.657 1.00 0.00 H new ATOM 178 N ASN A 684 3.388 1.208 6.441 1.00 0.00 N ATOM 179 CA ASN A 684 2.854 1.723 7.696 1.00 0.00 C ATOM 180 C ASN A 684 3.558 1.086 8.890 1.00 0.00 C ATOM 181 O ASN A 684 3.629 1.675 9.968 1.00 0.00 O ATOM 182 CB ASN A 684 1.348 1.462 7.779 1.00 0.00 C ATOM 183 CG ASN A 684 0.580 2.147 6.665 1.00 0.00 C ATOM 184 OD1 ASN A 684 0.514 1.647 5.542 1.00 0.00 O ATOM 185 ND2 ASN A 684 -0.004 3.299 6.972 1.00 0.00 N ATOM 0 H ASN A 684 3.091 0.259 6.214 1.00 0.00 H new ATOM 0 HA ASN A 684 3.032 2.798 7.723 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.165 0.388 7.736 1.00 0.00 H new ATOM 0 HB3 ASN A 684 0.974 1.810 8.742 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.534 3.807 6.264 1.00 0.00 H new ATOM 0 HD22 ASN A 684 0.077 3.676 7.916 1.00 0.00 H new ATOM 192 N GLU A 685 4.079 -0.121 8.688 1.00 0.00 N ATOM 193 CA GLU A 685 4.778 -0.837 9.748 1.00 0.00 C ATOM 194 C GLU A 685 5.865 0.035 10.369 1.00 0.00 C ATOM 195 O GLU A 685 5.966 0.145 11.591 1.00 0.00 O ATOM 196 CB GLU A 685 5.393 -2.128 9.202 1.00 0.00 C ATOM 197 CG GLU A 685 4.363 -3.161 8.776 1.00 0.00 C ATOM 198 CD GLU A 685 4.868 -4.583 8.925 1.00 0.00 C ATOM 199 OE1 GLU A 685 5.283 -4.951 10.044 1.00 0.00 O ATOM 200 OE2 GLU A 685 4.848 -5.327 7.922 1.00 0.00 O ATOM 0 H GLU A 685 4.030 -0.622 7.801 1.00 0.00 H new ATOM 0 HA GLU A 685 4.052 -1.088 10.522 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.027 -1.886 8.349 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.038 -2.564 9.965 1.00 0.00 H new ATOM 0 HG2 GLU A 685 3.460 -3.036 9.373 1.00 0.00 H new ATOM 0 HG3 GLU A 685 4.085 -2.985 7.737 1.00 0.00 H new ATOM 207 N CYS A 686 6.678 0.652 9.518 1.00 0.00 N ATOM 208 CA CYS A 686 7.759 1.514 9.981 1.00 0.00 C ATOM 209 C CYS A 686 7.515 2.962 9.567 1.00 0.00 C ATOM 210 O CYS A 686 7.989 3.893 10.217 1.00 0.00 O ATOM 211 CB CYS A 686 9.099 1.031 9.422 1.00 0.00 C ATOM 212 SG CYS A 686 9.280 1.260 7.624 1.00 0.00 S ATOM 0 H CYS A 686 6.609 0.571 8.504 1.00 0.00 H new ATOM 0 HA CYS A 686 7.788 1.466 11.070 1.00 0.00 H new ATOM 0 HB2 CYS A 686 9.905 1.563 9.928 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.218 -0.027 9.657 1.00 0.00 H new ATOM 0 HG CYS A 686 8.277 0.703 7.013 1.00 0.00 H new ATOM 217 N GLY A 687 6.770 3.145 8.481 1.00 0.00 N ATOM 218 CA GLY A 687 6.476 4.482 7.999 1.00 0.00 C ATOM 219 C GLY A 687 7.412 4.917 6.889 1.00 0.00 C ATOM 220 O GLY A 687 7.853 6.065 6.853 1.00 0.00 O ATOM 0 H GLY A 687 6.365 2.391 7.926 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.448 4.517 7.638 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.547 5.187 8.827 1.00 0.00 H new ATOM 224 N LYS A 688 7.717 3.997 5.980 1.00 0.00 N ATOM 225 CA LYS A 688 8.608 4.290 4.863 1.00 0.00 C ATOM 226 C LYS A 688 7.818 4.473 3.571 1.00 0.00 C ATOM 227 O LYS A 688 6.893 3.713 3.285 1.00 0.00 O ATOM 228 CB LYS A 688 9.632 3.166 4.692 1.00 0.00 C ATOM 229 CG LYS A 688 10.640 3.425 3.585 1.00 0.00 C ATOM 230 CD LYS A 688 11.859 4.168 4.104 1.00 0.00 C ATOM 231 CE LYS A 688 11.582 5.656 4.256 1.00 0.00 C ATOM 232 NZ LYS A 688 12.824 6.468 4.124 1.00 0.00 N ATOM 0 H LYS A 688 7.360 3.042 5.995 1.00 0.00 H new ATOM 0 HA LYS A 688 9.132 5.220 5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.165 3.026 5.632 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.106 2.235 4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.950 2.477 3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 688 10.169 4.006 2.792 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.157 3.752 5.066 1.00 0.00 H new ATOM 0 HD3 LYS A 688 12.695 4.020 3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 688 10.861 5.970 3.501 1.00 0.00 H new ATOM 0 HE3 LYS A 688 11.127 5.843 5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 12.593 7.476 4.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 13.503 6.186 4.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 13.244 6.309 3.186 1.00 0.00 H new ATOM 246 N ALA A 689 8.189 5.485 2.794 1.00 0.00 N ATOM 247 CA ALA A 689 7.517 5.765 1.531 1.00 0.00 C ATOM 248 C ALA A 689 8.509 5.776 0.372 1.00 0.00 C ATOM 249 O ALA A 689 9.712 5.944 0.573 1.00 0.00 O ATOM 250 CB ALA A 689 6.779 7.093 1.609 1.00 0.00 C ATOM 0 H ALA A 689 8.951 6.125 3.017 1.00 0.00 H new ATOM 0 HA ALA A 689 6.794 4.970 1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 689 6.282 7.289 0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 689 6.036 7.050 2.405 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.490 7.892 1.819 1.00 0.00 H new ATOM 256 N PHE A 690 7.997 5.594 -0.840 1.00 0.00 N ATOM 257 CA PHE A 690 8.838 5.581 -2.032 1.00 0.00 C ATOM 258 C PHE A 690 8.137 6.269 -3.200 1.00 0.00 C ATOM 259 O PHE A 690 6.928 6.496 -3.166 1.00 0.00 O ATOM 260 CB PHE A 690 9.197 4.143 -2.413 1.00 0.00 C ATOM 261 CG PHE A 690 9.960 3.413 -1.345 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.294 2.788 -0.303 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.344 3.351 -1.383 1.00 0.00 C ATOM 264 CE1 PHE A 690 9.993 2.115 0.681 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.048 2.679 -0.402 1.00 0.00 C ATOM 266 CZ PHE A 690 11.372 2.061 0.632 1.00 0.00 C ATOM 0 H PHE A 690 7.004 5.453 -1.023 1.00 0.00 H new ATOM 0 HA PHE A 690 9.753 6.129 -1.807 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.281 3.595 -2.633 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.789 4.155 -3.328 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.216 2.827 -0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 690 11.878 3.833 -2.188 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.461 1.632 1.487 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.126 2.637 -0.444 1.00 0.00 H new ATOM 0 HZ PHE A 690 11.921 1.537 1.400 1.00 0.00 H new ATOM 276 N SER A 691 8.907 6.598 -4.232 1.00 0.00 N ATOM 277 CA SER A 691 8.362 7.265 -5.410 1.00 0.00 C ATOM 278 C SER A 691 7.538 6.294 -6.251 1.00 0.00 C ATOM 279 O SER A 691 6.603 6.696 -6.942 1.00 0.00 O ATOM 280 CB SER A 691 9.491 7.858 -6.254 1.00 0.00 C ATOM 281 OG SER A 691 10.217 8.832 -5.524 1.00 0.00 O ATOM 0 H SER A 691 9.909 6.414 -4.277 1.00 0.00 H new ATOM 0 HA SER A 691 7.709 8.070 -5.072 1.00 0.00 H new ATOM 0 HB2 SER A 691 10.164 7.064 -6.576 1.00 0.00 H new ATOM 0 HB3 SER A 691 9.077 8.309 -7.156 1.00 0.00 H new ATOM 0 HG SER A 691 10.934 9.194 -6.085 1.00 0.00 H new ATOM 287 N GLN A 692 7.894 5.015 -6.185 1.00 0.00 N ATOM 288 CA GLN A 692 7.189 3.987 -6.941 1.00 0.00 C ATOM 289 C GLN A 692 6.978 2.737 -6.093 1.00 0.00 C ATOM 290 O GLN A 692 7.796 2.410 -5.233 1.00 0.00 O ATOM 291 CB GLN A 692 7.968 3.632 -8.209 1.00 0.00 C ATOM 292 CG GLN A 692 7.151 2.852 -9.227 1.00 0.00 C ATOM 293 CD GLN A 692 6.220 3.740 -10.030 1.00 0.00 C ATOM 294 OE1 GLN A 692 6.067 4.926 -9.737 1.00 0.00 O ATOM 295 NE2 GLN A 692 5.591 3.168 -11.050 1.00 0.00 N ATOM 0 H GLN A 692 8.666 4.666 -5.616 1.00 0.00 H new ATOM 0 HA GLN A 692 6.213 4.383 -7.222 1.00 0.00 H new ATOM 0 HB2 GLN A 692 8.329 4.550 -8.672 1.00 0.00 H new ATOM 0 HB3 GLN A 692 8.845 3.047 -7.934 1.00 0.00 H new ATOM 0 HG2 GLN A 692 7.825 2.330 -9.906 1.00 0.00 H new ATOM 0 HG3 GLN A 692 6.566 2.090 -8.711 1.00 0.00 H new ATOM 0 HE21 GLN A 692 5.747 2.182 -11.257 1.00 0.00 H new ATOM 0 HE22 GLN A 692 4.951 3.715 -11.626 1.00 0.00 H new ATOM 304 N THR A 693 5.872 2.040 -6.340 1.00 0.00 N ATOM 305 CA THR A 693 5.552 0.827 -5.599 1.00 0.00 C ATOM 306 C THR A 693 6.600 -0.255 -5.835 1.00 0.00 C ATOM 307 O THR A 693 6.794 -1.137 -4.999 1.00 0.00 O ATOM 308 CB THR A 693 4.167 0.278 -5.991 1.00 0.00 C ATOM 309 OG1 THR A 693 4.148 -0.054 -7.384 1.00 0.00 O ATOM 310 CG2 THR A 693 3.077 1.297 -5.693 1.00 0.00 C ATOM 0 H THR A 693 5.184 2.296 -7.048 1.00 0.00 H new ATOM 0 HA THR A 693 5.543 1.096 -4.543 1.00 0.00 H new ATOM 0 HB THR A 693 3.976 -0.619 -5.401 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.265 -0.404 -7.625 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.108 0.887 -5.978 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.075 1.526 -4.627 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.266 2.209 -6.260 1.00 0.00 H new ATOM 318 N SER A 694 7.274 -0.180 -6.978 1.00 0.00 N ATOM 319 CA SER A 694 8.301 -1.156 -7.325 1.00 0.00 C ATOM 320 C SER A 694 9.324 -1.290 -6.202 1.00 0.00 C ATOM 321 O SER A 694 9.561 -2.384 -5.689 1.00 0.00 O ATOM 322 CB SER A 694 9.002 -0.749 -8.623 1.00 0.00 C ATOM 323 OG SER A 694 9.992 -1.696 -8.986 1.00 0.00 O ATOM 0 H SER A 694 7.128 0.546 -7.679 1.00 0.00 H new ATOM 0 HA SER A 694 7.817 -2.122 -7.469 1.00 0.00 H new ATOM 0 HB2 SER A 694 8.268 -0.660 -9.424 1.00 0.00 H new ATOM 0 HB3 SER A 694 9.460 0.232 -8.500 1.00 0.00 H new ATOM 0 HG SER A 694 10.424 -1.414 -9.819 1.00 0.00 H new ATOM 329 N LYS A 695 9.928 -0.169 -5.823 1.00 0.00 N ATOM 330 CA LYS A 695 10.926 -0.159 -4.760 1.00 0.00 C ATOM 331 C LYS A 695 10.299 -0.542 -3.423 1.00 0.00 C ATOM 332 O LYS A 695 10.931 -1.203 -2.596 1.00 0.00 O ATOM 333 CB LYS A 695 11.574 1.223 -4.654 1.00 0.00 C ATOM 334 CG LYS A 695 12.784 1.399 -5.555 1.00 0.00 C ATOM 335 CD LYS A 695 12.387 1.921 -6.926 1.00 0.00 C ATOM 336 CE LYS A 695 12.373 3.441 -6.961 1.00 0.00 C ATOM 337 NZ LYS A 695 11.074 3.995 -6.487 1.00 0.00 N ATOM 0 H LYS A 695 9.744 0.745 -6.236 1.00 0.00 H new ATOM 0 HA LYS A 695 11.692 -0.894 -5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 695 10.833 1.982 -4.903 1.00 0.00 H new ATOM 0 HB3 LYS A 695 11.873 1.396 -3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 695 13.487 2.091 -5.091 1.00 0.00 H new ATOM 0 HG3 LYS A 695 13.300 0.445 -5.663 1.00 0.00 H new ATOM 0 HD2 LYS A 695 13.084 1.545 -7.675 1.00 0.00 H new ATOM 0 HD3 LYS A 695 11.400 1.541 -7.189 1.00 0.00 H new ATOM 0 HE2 LYS A 695 13.181 3.826 -6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 695 12.564 3.783 -7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 10.780 4.773 -7.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 10.352 3.247 -6.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 11.183 4.353 -5.516 1.00 0.00 H new ATOM 351 N LEU A 696 9.055 -0.125 -3.216 1.00 0.00 N ATOM 352 CA LEU A 696 8.343 -0.426 -1.979 1.00 0.00 C ATOM 353 C LEU A 696 8.229 -1.932 -1.769 1.00 0.00 C ATOM 354 O LEU A 696 8.379 -2.427 -0.652 1.00 0.00 O ATOM 355 CB LEU A 696 6.949 0.204 -2.004 1.00 0.00 C ATOM 356 CG LEU A 696 5.967 -0.296 -0.944 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.437 0.098 0.447 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.571 0.247 -1.211 1.00 0.00 C ATOM 0 H LEU A 696 8.518 0.423 -3.889 1.00 0.00 H new ATOM 0 HA LEU A 696 8.911 -0.004 -1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.058 1.283 -1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.511 0.030 -2.987 1.00 0.00 H new ATOM 0 HG LEU A 696 5.928 -1.384 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 696 5.726 -0.266 1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.417 -0.340 0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.506 1.184 0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 696 3.886 -0.119 -0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.593 1.336 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.232 -0.087 -2.192 1.00 0.00 H new ATOM 370 N ALA A 697 7.964 -2.657 -2.852 1.00 0.00 N ATOM 371 CA ALA A 697 7.835 -4.107 -2.787 1.00 0.00 C ATOM 372 C ALA A 697 9.053 -4.738 -2.120 1.00 0.00 C ATOM 373 O ALA A 697 8.920 -5.614 -1.265 1.00 0.00 O ATOM 374 CB ALA A 697 7.638 -4.682 -4.182 1.00 0.00 C ATOM 0 H ALA A 697 7.835 -2.263 -3.784 1.00 0.00 H new ATOM 0 HA ALA A 697 6.960 -4.342 -2.181 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.543 -5.766 -4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.733 -4.264 -4.624 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.496 -4.429 -4.804 1.00 0.00 H new ATOM 380 N ARG A 698 10.238 -4.288 -2.517 1.00 0.00 N ATOM 381 CA ARG A 698 11.480 -4.810 -1.959 1.00 0.00 C ATOM 382 C ARG A 698 11.632 -4.403 -0.496 1.00 0.00 C ATOM 383 O ARG A 698 12.166 -5.158 0.317 1.00 0.00 O ATOM 384 CB ARG A 698 12.678 -4.308 -2.766 1.00 0.00 C ATOM 385 CG ARG A 698 12.983 -5.153 -3.993 1.00 0.00 C ATOM 386 CD ARG A 698 12.014 -4.858 -5.127 1.00 0.00 C ATOM 387 NE ARG A 698 12.208 -3.519 -5.678 1.00 0.00 N ATOM 388 CZ ARG A 698 13.264 -3.170 -6.404 1.00 0.00 C ATOM 389 NH1 ARG A 698 14.216 -4.055 -6.666 1.00 0.00 N ATOM 390 NH2 ARG A 698 13.369 -1.932 -6.871 1.00 0.00 N ATOM 0 H ARG A 698 10.365 -3.563 -3.223 1.00 0.00 H new ATOM 0 HA ARG A 698 11.444 -5.898 -2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.489 -3.281 -3.080 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.557 -4.288 -2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 698 14.003 -4.960 -4.325 1.00 0.00 H new ATOM 0 HG3 ARG A 698 12.928 -6.210 -3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 698 12.144 -5.598 -5.917 1.00 0.00 H new ATOM 0 HD3 ARG A 698 10.991 -4.956 -4.764 1.00 0.00 H new ATOM 0 HE ARG A 698 11.494 -2.814 -5.495 1.00 0.00 H new ATOM 0 HH11 ARG A 698 14.139 -5.008 -6.310 1.00 0.00 H new ATOM 0 HH12 ARG A 698 15.025 -3.783 -7.224 1.00 0.00 H new ATOM 0 HH21 ARG A 698 12.639 -1.248 -6.672 1.00 0.00 H new ATOM 0 HH22 ARG A 698 14.180 -1.664 -7.428 1.00 0.00 H new ATOM 404 N HIS A 699 11.160 -3.204 -0.169 1.00 0.00 N ATOM 405 CA HIS A 699 11.243 -2.696 1.196 1.00 0.00 C ATOM 406 C HIS A 699 10.476 -3.597 2.159 1.00 0.00 C ATOM 407 O HIS A 699 10.854 -3.742 3.321 1.00 0.00 O ATOM 408 CB HIS A 699 10.694 -1.271 1.266 1.00 0.00 C ATOM 409 CG HIS A 699 10.589 -0.738 2.662 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.653 -0.174 3.334 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.537 -0.684 3.512 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.260 0.203 4.538 1.00 0.00 C ATOM 413 NE2 HIS A 699 9.980 -0.095 4.671 1.00 0.00 N ATOM 0 H HIS A 699 10.716 -2.566 -0.830 1.00 0.00 H new ATOM 0 HA HIS A 699 12.292 -2.688 1.491 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.338 -0.613 0.682 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.708 -1.247 0.801 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.536 -1.038 3.315 1.00 0.00 H new ATOM 0 HE1 HIS A 699 11.880 0.675 5.286 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.413 0.083 5.500 1.00 0.00 H new ATOM 421 N GLN A 700 9.398 -4.199 1.667 1.00 0.00 N ATOM 422 CA GLN A 700 8.578 -5.084 2.485 1.00 0.00 C ATOM 423 C GLN A 700 9.405 -6.243 3.032 1.00 0.00 C ATOM 424 O GLN A 700 9.046 -6.854 4.038 1.00 0.00 O ATOM 425 CB GLN A 700 7.401 -5.623 1.670 1.00 0.00 C ATOM 426 CG GLN A 700 6.444 -4.541 1.195 1.00 0.00 C ATOM 427 CD GLN A 700 5.059 -5.079 0.894 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.897 -5.991 0.083 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.050 -4.516 1.549 1.00 0.00 N ATOM 0 H GLN A 700 9.072 -4.090 0.707 1.00 0.00 H new ATOM 0 HA GLN A 700 8.194 -4.506 3.326 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.786 -6.162 0.804 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.850 -6.343 2.275 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.371 -3.766 1.958 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.849 -4.070 0.299 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.230 -3.763 2.213 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.095 -4.837 1.388 1.00 0.00 H new ATOM 438 N ARG A 701 10.514 -6.539 2.362 1.00 0.00 N ATOM 439 CA ARG A 701 11.392 -7.625 2.780 1.00 0.00 C ATOM 440 C ARG A 701 11.761 -7.490 4.254 1.00 0.00 C ATOM 441 O ARG A 701 11.692 -8.456 5.014 1.00 0.00 O ATOM 442 CB ARG A 701 12.661 -7.641 1.925 1.00 0.00 C ATOM 443 CG ARG A 701 12.425 -8.089 0.492 1.00 0.00 C ATOM 444 CD ARG A 701 12.338 -9.603 0.389 1.00 0.00 C ATOM 445 NE ARG A 701 11.731 -10.032 -0.868 1.00 0.00 N ATOM 446 CZ ARG A 701 10.444 -9.870 -1.155 1.00 0.00 C ATOM 447 NH1 ARG A 701 9.633 -9.292 -0.280 1.00 0.00 N ATOM 448 NH2 ARG A 701 9.965 -10.287 -2.321 1.00 0.00 N ATOM 0 H ARG A 701 10.826 -6.042 1.528 1.00 0.00 H new ATOM 0 HA ARG A 701 10.857 -8.564 2.642 1.00 0.00 H new ATOM 0 HB2 ARG A 701 13.096 -6.642 1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.392 -8.303 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.503 -7.644 0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 701 13.234 -7.726 -0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 701 13.337 -10.030 0.473 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.754 -9.990 1.224 1.00 0.00 H new ATOM 0 HE ARG A 701 12.328 -10.480 -1.563 1.00 0.00 H new ATOM 0 HH11 ARG A 701 9.997 -8.970 0.617 1.00 0.00 H new ATOM 0 HH12 ARG A 701 8.645 -9.169 -0.504 1.00 0.00 H new ATOM 0 HH21 ARG A 701 10.585 -10.732 -2.997 1.00 0.00 H new ATOM 0 HH22 ARG A 701 8.977 -10.162 -2.540 1.00 0.00 H new ATOM 462 N VAL A 702 12.153 -6.284 4.653 1.00 0.00 N ATOM 463 CA VAL A 702 12.532 -6.021 6.036 1.00 0.00 C ATOM 464 C VAL A 702 11.453 -6.500 7.002 1.00 0.00 C ATOM 465 O VAL A 702 11.746 -6.886 8.134 1.00 0.00 O ATOM 466 CB VAL A 702 12.788 -4.521 6.273 1.00 0.00 C ATOM 467 CG1 VAL A 702 13.836 -3.998 5.301 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.493 -3.733 6.148 1.00 0.00 C ATOM 0 H VAL A 702 12.216 -5.473 4.037 1.00 0.00 H new ATOM 0 HA VAL A 702 13.454 -6.573 6.222 1.00 0.00 H new ATOM 0 HB VAL A 702 13.169 -4.391 7.286 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.004 -2.937 5.483 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.769 -4.543 5.444 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.487 -4.140 4.278 1.00 0.00 H new ATOM 0 HG21 VAL A 702 11.693 -2.675 6.319 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.080 -3.868 5.148 1.00 0.00 H new ATOM 0 HG23 VAL A 702 10.777 -4.091 6.888 1.00 0.00 H new ATOM 478 N HIS A 703 10.205 -6.472 6.547 1.00 0.00 N ATOM 479 CA HIS A 703 9.081 -6.904 7.370 1.00 0.00 C ATOM 480 C HIS A 703 8.644 -8.317 6.995 1.00 0.00 C ATOM 481 O HIS A 703 7.452 -8.623 6.966 1.00 0.00 O ATOM 482 CB HIS A 703 7.907 -5.937 7.216 1.00 0.00 C ATOM 483 CG HIS A 703 8.290 -4.498 7.380 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.706 -3.962 8.581 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.321 -3.483 6.486 1.00 0.00 C ATOM 486 CE1 HIS A 703 8.974 -2.679 8.418 1.00 0.00 C ATOM 487 NE2 HIS A 703 8.749 -2.363 7.155 1.00 0.00 N ATOM 0 H HIS A 703 9.946 -6.155 5.613 1.00 0.00 H new ATOM 0 HA HIS A 703 9.405 -6.907 8.411 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.460 -6.075 6.232 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.142 -6.187 7.951 1.00 0.00 H new ATOM 0 HD1 HIS A 703 8.793 -4.476 9.458 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.058 -3.543 5.440 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.319 -2.003 9.187 1.00 0.00 H new