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 172:sc= 0.756 USER MOD Set 1.2: A 686 CYS SG : rot -54:sc= 1.14 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.122 K(o=0.11,f=-4.7!) USER MOD Set 1.4: A 703 HIS : no HE2:sc= -1.91 K(o=0.11,f=-1.9) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -2 K(o=-2,f=-3.2) USER MOD Single : A 684 ASN : amide:sc= -0.0196 K(o=-0.02,f=-0.57) 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= -0.0381 X(o=-0.038,f=0) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.00355 USER MOD Single : A 694 SER OG : rot 180:sc= 0 USER MOD Single : A 695 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 700 GLN : amide:sc= -0.0252 K(o=-0.025,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -2.073 4.414 1.362 1.00 0.00 N ATOM 117 CA PRO A 680 -2.539 3.267 0.576 1.00 0.00 C ATOM 118 C PRO A 680 -1.423 2.266 0.296 1.00 0.00 C ATOM 119 O PRO A 680 -1.593 1.062 0.493 1.00 0.00 O ATOM 120 CB PRO A 680 -3.026 3.904 -0.728 1.00 0.00 C ATOM 121 CG PRO A 680 -2.255 5.174 -0.839 1.00 0.00 C ATOM 122 CD PRO A 680 -2.043 5.655 0.570 1.00 0.00 C ATOM 0 HA PRO A 680 -3.307 2.698 1.100 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.840 3.252 -1.581 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.099 4.093 -0.700 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.302 5.009 -1.342 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.802 5.912 -1.425 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.092 6.177 0.678 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.825 6.348 0.880 1.00 0.00 H new ATOM 130 N TYR A 681 -0.284 2.770 -0.165 1.00 0.00 N ATOM 131 CA TYR A 681 0.859 1.919 -0.474 1.00 0.00 C ATOM 132 C TYR A 681 2.013 2.185 0.488 1.00 0.00 C ATOM 133 O TYR A 681 2.847 1.314 0.729 1.00 0.00 O ATOM 134 CB TYR A 681 1.317 2.148 -1.915 1.00 0.00 C ATOM 135 CG TYR A 681 1.924 3.514 -2.147 1.00 0.00 C ATOM 136 CD1 TYR A 681 3.287 3.726 -1.982 1.00 0.00 C ATOM 137 CD2 TYR A 681 1.135 4.591 -2.529 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.847 4.972 -2.192 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.685 5.840 -2.743 1.00 0.00 C ATOM 140 CZ TYR A 681 3.042 6.026 -2.573 1.00 0.00 C ATOM 141 OH TYR A 681 3.594 7.268 -2.783 1.00 0.00 O ATOM 0 H TYR A 681 -0.127 3.764 -0.333 1.00 0.00 H new ATOM 0 HA TYR A 681 0.548 0.881 -0.360 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.048 1.385 -2.181 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.465 2.020 -2.583 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.920 2.903 -1.685 1.00 0.00 H new ATOM 0 HD2 TYR A 681 0.072 4.450 -2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.908 5.120 -2.059 1.00 0.00 H new ATOM 0 HE2 TYR A 681 1.057 6.666 -3.042 1.00 0.00 H new ATOM 0 HH TYR A 681 2.891 7.898 -3.047 1.00 0.00 H new ATOM 151 N GLN A 682 2.052 3.397 1.033 1.00 0.00 N ATOM 152 CA GLN A 682 3.103 3.779 1.968 1.00 0.00 C ATOM 153 C GLN A 682 3.225 2.760 3.096 1.00 0.00 C ATOM 154 O GLN A 682 2.227 2.360 3.697 1.00 0.00 O ATOM 155 CB GLN A 682 2.819 5.167 2.547 1.00 0.00 C ATOM 156 CG GLN A 682 3.764 5.562 3.671 1.00 0.00 C ATOM 157 CD GLN A 682 3.211 5.229 5.043 1.00 0.00 C ATOM 158 OE1 GLN A 682 2.222 4.506 5.167 1.00 0.00 O ATOM 159 NE2 GLN A 682 3.848 5.756 6.082 1.00 0.00 N ATOM 0 H GLN A 682 1.369 4.130 0.843 1.00 0.00 H new ATOM 0 HA GLN A 682 4.047 3.806 1.424 1.00 0.00 H new ATOM 0 HB2 GLN A 682 2.888 5.906 1.749 1.00 0.00 H new ATOM 0 HB3 GLN A 682 1.795 5.194 2.918 1.00 0.00 H new ATOM 0 HG2 GLN A 682 4.718 5.052 3.534 1.00 0.00 H new ATOM 0 HG3 GLN A 682 3.963 6.632 3.614 1.00 0.00 H new ATOM 0 HE21 GLN A 682 4.664 6.350 5.932 1.00 0.00 H new ATOM 0 HE22 GLN A 682 3.522 5.567 7.030 1.00 0.00 H new ATOM 168 N CYS A 683 4.455 2.343 3.379 1.00 0.00 N ATOM 169 CA CYS A 683 4.709 1.369 4.434 1.00 0.00 C ATOM 170 C CYS A 683 4.370 1.951 5.804 1.00 0.00 C ATOM 171 O CYS A 683 4.993 2.912 6.252 1.00 0.00 O ATOM 172 CB CYS A 683 6.172 0.924 4.405 1.00 0.00 C ATOM 173 SG CYS A 683 6.560 -0.433 5.557 1.00 0.00 S ATOM 0 H CYS A 683 5.292 2.665 2.892 1.00 0.00 H new ATOM 0 HA CYS A 683 4.070 0.504 4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.425 0.610 3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.805 1.779 4.641 1.00 0.00 H new ATOM 0 HG CYS A 683 7.767 -0.860 5.334 1.00 0.00 H new ATOM 178 N ASN A 684 3.378 1.360 6.463 1.00 0.00 N ATOM 179 CA ASN A 684 2.956 1.820 7.781 1.00 0.00 C ATOM 180 C ASN A 684 3.766 1.137 8.879 1.00 0.00 C ATOM 181 O ASN A 684 3.906 1.668 9.981 1.00 0.00 O ATOM 182 CB ASN A 684 1.465 1.546 7.986 1.00 0.00 C ATOM 183 CG ASN A 684 0.866 2.402 9.085 1.00 0.00 C ATOM 184 OD1 ASN A 684 1.142 3.598 9.176 1.00 0.00 O ATOM 185 ND2 ASN A 684 0.041 1.791 9.928 1.00 0.00 N ATOM 0 H ASN A 684 2.852 0.562 6.106 1.00 0.00 H new ATOM 0 HA ASN A 684 3.132 2.894 7.838 1.00 0.00 H new ATOM 0 HB2 ASN A 684 0.933 1.732 7.053 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.322 0.493 8.230 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.392 2.316 10.688 1.00 0.00 H new ATOM 0 HD22 ASN A 684 -0.160 0.797 9.815 1.00 0.00 H new ATOM 192 N GLU A 685 4.297 -0.042 8.570 1.00 0.00 N ATOM 193 CA GLU A 685 5.092 -0.796 9.532 1.00 0.00 C ATOM 194 C GLU A 685 6.200 0.071 10.122 1.00 0.00 C ATOM 195 O GLU A 685 6.444 0.050 11.329 1.00 0.00 O ATOM 196 CB GLU A 685 5.698 -2.034 8.867 1.00 0.00 C ATOM 197 CG GLU A 685 4.683 -2.880 8.117 1.00 0.00 C ATOM 198 CD GLU A 685 3.506 -3.284 8.983 1.00 0.00 C ATOM 199 OE1 GLU A 685 3.715 -3.536 10.188 1.00 0.00 O ATOM 200 OE2 GLU A 685 2.375 -3.348 8.457 1.00 0.00 O ATOM 0 H GLU A 685 4.191 -0.495 7.662 1.00 0.00 H new ATOM 0 HA GLU A 685 4.433 -1.112 10.340 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.478 -1.719 8.174 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.177 -2.648 9.630 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.319 -2.324 7.253 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.173 -3.776 7.736 1.00 0.00 H new ATOM 207 N CYS A 686 6.867 0.834 9.262 1.00 0.00 N ATOM 208 CA CYS A 686 7.950 1.709 9.696 1.00 0.00 C ATOM 209 C CYS A 686 7.631 3.167 9.378 1.00 0.00 C ATOM 210 O CYS A 686 8.029 4.074 10.107 1.00 0.00 O ATOM 211 CB CYS A 686 9.262 1.303 9.022 1.00 0.00 C ATOM 212 SG CYS A 686 9.212 1.361 7.202 1.00 0.00 S ATOM 0 H CYS A 686 6.676 0.864 8.260 1.00 0.00 H new ATOM 0 HA CYS A 686 8.057 1.606 10.776 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.057 1.960 9.374 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.521 0.292 9.336 1.00 0.00 H new ATOM 0 HG CYS A 686 8.213 0.648 6.772 1.00 0.00 H new ATOM 217 N GLY A 687 6.910 3.384 8.282 1.00 0.00 N ATOM 218 CA GLY A 687 6.550 4.733 7.886 1.00 0.00 C ATOM 219 C GLY A 687 7.434 5.266 6.776 1.00 0.00 C ATOM 220 O GLY A 687 7.819 6.436 6.786 1.00 0.00 O ATOM 0 H GLY A 687 6.569 2.650 7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.511 4.747 7.557 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.620 5.393 8.751 1.00 0.00 H new ATOM 224 N LYS A 688 7.758 4.407 5.816 1.00 0.00 N ATOM 225 CA LYS A 688 8.603 4.797 4.693 1.00 0.00 C ATOM 226 C LYS A 688 7.789 4.889 3.406 1.00 0.00 C ATOM 227 O LYS A 688 7.122 3.933 3.013 1.00 0.00 O ATOM 228 CB LYS A 688 9.746 3.795 4.515 1.00 0.00 C ATOM 229 CG LYS A 688 10.931 4.354 3.746 1.00 0.00 C ATOM 230 CD LYS A 688 12.192 3.547 4.002 1.00 0.00 C ATOM 231 CE LYS A 688 12.853 3.946 5.313 1.00 0.00 C ATOM 232 NZ LYS A 688 14.126 3.209 5.540 1.00 0.00 N ATOM 0 H LYS A 688 7.448 3.435 5.793 1.00 0.00 H new ATOM 0 HA LYS A 688 9.021 5.780 4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.084 3.464 5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.369 2.915 3.995 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.707 4.352 2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 688 11.097 5.392 4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 688 11.947 2.485 4.025 1.00 0.00 H new ATOM 0 HD3 LYS A 688 12.893 3.695 3.180 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.050 5.018 5.309 1.00 0.00 H new ATOM 0 HE3 LYS A 688 12.169 3.751 6.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.545 3.509 6.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 13.935 2.187 5.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 14.789 3.415 4.766 1.00 0.00 H new ATOM 246 N ALA A 689 7.850 6.046 2.754 1.00 0.00 N ATOM 247 CA ALA A 689 7.122 6.261 1.510 1.00 0.00 C ATOM 248 C ALA A 689 8.079 6.410 0.332 1.00 0.00 C ATOM 249 O ALA A 689 8.892 7.333 0.293 1.00 0.00 O ATOM 250 CB ALA A 689 6.229 7.488 1.626 1.00 0.00 C ATOM 0 H ALA A 689 8.396 6.848 3.067 1.00 0.00 H new ATOM 0 HA ALA A 689 6.497 5.387 1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 689 5.691 7.637 0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.514 7.342 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 689 6.841 8.365 1.836 1.00 0.00 H new ATOM 256 N PHE A 690 7.977 5.495 -0.627 1.00 0.00 N ATOM 257 CA PHE A 690 8.835 5.524 -1.805 1.00 0.00 C ATOM 258 C PHE A 690 8.116 6.170 -2.986 1.00 0.00 C ATOM 259 O PHE A 690 6.895 6.069 -3.114 1.00 0.00 O ATOM 260 CB PHE A 690 9.277 4.107 -2.176 1.00 0.00 C ATOM 261 CG PHE A 690 9.993 3.393 -1.065 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.282 2.739 -0.072 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.377 3.376 -1.015 1.00 0.00 C ATOM 264 CE1 PHE A 690 9.938 2.081 0.951 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.039 2.718 0.006 1.00 0.00 C ATOM 266 CZ PHE A 690 11.318 2.071 0.990 1.00 0.00 C ATOM 0 H PHE A 690 7.309 4.725 -0.611 1.00 0.00 H new ATOM 0 HA PHE A 690 9.715 6.121 -1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.402 3.526 -2.466 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.930 4.155 -3.047 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.202 2.743 -0.098 1.00 0.00 H new ATOM 0 HD2 PHE A 690 11.945 3.882 -1.781 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.372 1.575 1.719 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.119 2.710 0.033 1.00 0.00 H new ATOM 0 HZ PHE A 690 11.833 1.558 1.789 1.00 0.00 H new ATOM 276 N SER A 691 8.881 6.834 -3.847 1.00 0.00 N ATOM 277 CA SER A 691 8.317 7.500 -5.015 1.00 0.00 C ATOM 278 C SER A 691 7.587 6.503 -5.909 1.00 0.00 C ATOM 279 O SER A 691 6.666 6.868 -6.640 1.00 0.00 O ATOM 280 CB SER A 691 9.420 8.202 -5.809 1.00 0.00 C ATOM 281 OG SER A 691 9.039 8.380 -7.163 1.00 0.00 O ATOM 0 H SER A 691 9.893 6.925 -3.757 1.00 0.00 H new ATOM 0 HA SER A 691 7.599 8.243 -4.668 1.00 0.00 H new ATOM 0 HB2 SER A 691 9.637 9.171 -5.358 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.337 7.615 -5.760 1.00 0.00 H new ATOM 0 HG SER A 691 9.760 8.832 -7.649 1.00 0.00 H new ATOM 287 N GLN A 692 8.005 5.243 -5.845 1.00 0.00 N ATOM 288 CA GLN A 692 7.392 4.193 -6.649 1.00 0.00 C ATOM 289 C GLN A 692 7.106 2.956 -5.803 1.00 0.00 C ATOM 290 O GLN A 692 7.707 2.761 -4.746 1.00 0.00 O ATOM 291 CB GLN A 692 8.301 3.823 -7.823 1.00 0.00 C ATOM 292 CG GLN A 692 8.752 5.021 -8.643 1.00 0.00 C ATOM 293 CD GLN A 692 9.657 4.632 -9.795 1.00 0.00 C ATOM 294 OE1 GLN A 692 10.781 5.121 -9.911 1.00 0.00 O ATOM 295 NE2 GLN A 692 9.170 3.746 -10.657 1.00 0.00 N ATOM 0 H GLN A 692 8.766 4.925 -5.245 1.00 0.00 H new ATOM 0 HA GLN A 692 6.447 4.573 -7.036 1.00 0.00 H new ATOM 0 HB2 GLN A 692 9.180 3.302 -7.442 1.00 0.00 H new ATOM 0 HB3 GLN A 692 7.774 3.125 -8.474 1.00 0.00 H new ATOM 0 HG2 GLN A 692 7.876 5.540 -9.033 1.00 0.00 H new ATOM 0 HG3 GLN A 692 9.276 5.723 -7.995 1.00 0.00 H new ATOM 0 HE21 GLN A 692 8.233 3.366 -10.523 1.00 0.00 H new ATOM 0 HE22 GLN A 692 9.733 3.446 -11.453 1.00 0.00 H new ATOM 304 N THR A 693 6.184 2.123 -6.275 1.00 0.00 N ATOM 305 CA THR A 693 5.817 0.906 -5.562 1.00 0.00 C ATOM 306 C THR A 693 6.799 -0.222 -5.857 1.00 0.00 C ATOM 307 O THR A 693 6.959 -1.143 -5.057 1.00 0.00 O ATOM 308 CB THR A 693 4.395 0.443 -5.934 1.00 0.00 C ATOM 309 OG1 THR A 693 4.236 0.446 -7.357 1.00 0.00 O ATOM 310 CG2 THR A 693 3.349 1.347 -5.301 1.00 0.00 C ATOM 0 H THR A 693 5.678 2.269 -7.148 1.00 0.00 H new ATOM 0 HA THR A 693 5.848 1.142 -4.498 1.00 0.00 H new ATOM 0 HB THR A 693 4.255 -0.569 -5.555 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.331 0.149 -7.586 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.353 1.001 -5.578 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.454 1.321 -4.216 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.489 2.369 -5.655 1.00 0.00 H new ATOM 318 N SER A 694 7.456 -0.142 -7.010 1.00 0.00 N ATOM 319 CA SER A 694 8.421 -1.159 -7.411 1.00 0.00 C ATOM 320 C SER A 694 9.450 -1.396 -6.310 1.00 0.00 C ATOM 321 O SER A 694 9.736 -2.537 -5.946 1.00 0.00 O ATOM 322 CB SER A 694 9.126 -0.740 -8.703 1.00 0.00 C ATOM 323 OG SER A 694 10.138 -1.668 -9.055 1.00 0.00 O ATOM 0 H SER A 694 7.338 0.616 -7.682 1.00 0.00 H new ATOM 0 HA SER A 694 7.881 -2.090 -7.585 1.00 0.00 H new ATOM 0 HB2 SER A 694 8.398 -0.667 -9.511 1.00 0.00 H new ATOM 0 HB3 SER A 694 9.564 0.250 -8.578 1.00 0.00 H new ATOM 0 HG SER A 694 10.573 -1.379 -9.884 1.00 0.00 H new ATOM 329 N LYS A 695 10.004 -0.309 -5.783 1.00 0.00 N ATOM 330 CA LYS A 695 11.001 -0.396 -4.723 1.00 0.00 C ATOM 331 C LYS A 695 10.348 -0.746 -3.390 1.00 0.00 C ATOM 332 O LYS A 695 10.975 -1.351 -2.519 1.00 0.00 O ATOM 333 CB LYS A 695 11.760 0.927 -4.599 1.00 0.00 C ATOM 334 CG LYS A 695 12.794 1.140 -5.691 1.00 0.00 C ATOM 335 CD LYS A 695 14.066 0.356 -5.416 1.00 0.00 C ATOM 336 CE LYS A 695 15.010 1.127 -4.507 1.00 0.00 C ATOM 337 NZ LYS A 695 15.884 2.057 -5.275 1.00 0.00 N ATOM 0 H LYS A 695 9.779 0.643 -6.073 1.00 0.00 H new ATOM 0 HA LYS A 695 11.703 -1.188 -4.983 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.045 1.750 -4.622 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.256 0.962 -3.629 1.00 0.00 H new ATOM 0 HG2 LYS A 695 12.378 0.835 -6.651 1.00 0.00 H new ATOM 0 HG3 LYS A 695 13.029 2.201 -5.768 1.00 0.00 H new ATOM 0 HD2 LYS A 695 13.814 -0.599 -4.955 1.00 0.00 H new ATOM 0 HD3 LYS A 695 14.568 0.132 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 695 14.430 1.693 -3.777 1.00 0.00 H new ATOM 0 HE3 LYS A 695 15.629 0.426 -3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 16.513 2.564 -4.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 16.456 1.515 -5.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 15.295 2.743 -5.789 1.00 0.00 H new ATOM 351 N LEU A 696 9.085 -0.363 -3.236 1.00 0.00 N ATOM 352 CA LEU A 696 8.346 -0.638 -2.009 1.00 0.00 C ATOM 353 C LEU A 696 8.173 -2.140 -1.803 1.00 0.00 C ATOM 354 O LEU A 696 8.221 -2.631 -0.676 1.00 0.00 O ATOM 355 CB LEU A 696 6.978 0.044 -2.051 1.00 0.00 C ATOM 356 CG LEU A 696 5.977 -0.392 -0.979 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.444 0.051 0.399 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.595 0.167 -1.281 1.00 0.00 C ATOM 0 H LEU A 696 8.551 0.139 -3.946 1.00 0.00 H new ATOM 0 HA LEU A 696 8.918 -0.239 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.128 1.120 -1.963 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.534 -0.137 -3.030 1.00 0.00 H new ATOM 0 HG LEU A 696 5.916 -1.480 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 696 5.720 -0.268 1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.413 -0.398 0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.534 1.137 0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 696 3.896 -0.153 -0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.639 1.256 -1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.258 -0.201 -2.250 1.00 0.00 H new ATOM 370 N ALA A 697 7.973 -2.863 -2.899 1.00 0.00 N ATOM 371 CA ALA A 697 7.797 -4.309 -2.839 1.00 0.00 C ATOM 372 C ALA A 697 8.986 -4.979 -2.160 1.00 0.00 C ATOM 373 O ALA A 697 8.817 -5.778 -1.238 1.00 0.00 O ATOM 374 CB ALA A 697 7.599 -4.875 -4.238 1.00 0.00 C ATOM 0 H ALA A 697 7.929 -2.471 -3.840 1.00 0.00 H new ATOM 0 HA ALA A 697 6.907 -4.517 -2.245 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.469 -5.956 -4.178 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.714 -4.427 -4.690 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.472 -4.648 -4.849 1.00 0.00 H new ATOM 380 N ARG A 698 10.189 -4.648 -2.620 1.00 0.00 N ATOM 381 CA ARG A 698 11.406 -5.220 -2.057 1.00 0.00 C ATOM 382 C ARG A 698 11.604 -4.763 -0.615 1.00 0.00 C ATOM 383 O ARG A 698 12.171 -5.487 0.205 1.00 0.00 O ATOM 384 CB ARG A 698 12.619 -4.823 -2.900 1.00 0.00 C ATOM 385 CG ARG A 698 12.814 -5.691 -4.133 1.00 0.00 C ATOM 386 CD ARG A 698 11.760 -5.402 -5.190 1.00 0.00 C ATOM 387 NE ARG A 698 12.024 -6.117 -6.436 1.00 0.00 N ATOM 388 CZ ARG A 698 11.188 -6.126 -7.469 1.00 0.00 C ATOM 389 NH1 ARG A 698 10.043 -5.462 -7.405 1.00 0.00 N ATOM 390 NH2 ARG A 698 11.499 -6.800 -8.569 1.00 0.00 N ATOM 0 H ARG A 698 10.346 -3.987 -3.381 1.00 0.00 H new ATOM 0 HA ARG A 698 11.306 -6.305 -2.066 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.510 -3.784 -3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.515 -4.879 -2.281 1.00 0.00 H new ATOM 0 HG2 ARG A 698 13.806 -5.516 -4.549 1.00 0.00 H new ATOM 0 HG3 ARG A 698 12.768 -6.743 -3.850 1.00 0.00 H new ATOM 0 HD2 ARG A 698 10.778 -5.686 -4.810 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.728 -4.330 -5.387 1.00 0.00 H new ATOM 0 HE ARG A 698 12.897 -6.638 -6.518 1.00 0.00 H new ATOM 0 HH11 ARG A 698 9.801 -4.942 -6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 698 9.403 -5.471 -8.199 1.00 0.00 H new ATOM 0 HH21 ARG A 698 12.380 -7.311 -8.622 1.00 0.00 H new ATOM 0 HH22 ARG A 698 10.857 -6.807 -9.362 1.00 0.00 H new ATOM 404 N HIS A 699 11.134 -3.558 -0.311 1.00 0.00 N ATOM 405 CA HIS A 699 11.260 -3.004 1.033 1.00 0.00 C ATOM 406 C HIS A 699 10.491 -3.850 2.043 1.00 0.00 C ATOM 407 O HIS A 699 10.887 -3.958 3.203 1.00 0.00 O ATOM 408 CB HIS A 699 10.749 -1.563 1.063 1.00 0.00 C ATOM 409 CG HIS A 699 10.673 -0.984 2.442 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.781 -0.551 3.139 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.611 -0.766 3.253 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.405 -0.093 4.320 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.093 -0.212 4.414 1.00 0.00 N ATOM 0 H HIS A 699 10.662 -2.946 -0.977 1.00 0.00 H new ATOM 0 HA HIS A 699 12.315 -3.013 1.306 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.403 -0.941 0.452 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.759 -1.527 0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.578 -0.986 3.029 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.059 0.310 5.079 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.529 0.063 5.218 1.00 0.00 H new ATOM 421 N GLN A 700 9.392 -4.447 1.594 1.00 0.00 N ATOM 422 CA GLN A 700 8.568 -5.282 2.459 1.00 0.00 C ATOM 423 C GLN A 700 9.379 -6.440 3.031 1.00 0.00 C ATOM 424 O GLN A 700 9.023 -7.011 4.062 1.00 0.00 O ATOM 425 CB GLN A 700 7.362 -5.820 1.687 1.00 0.00 C ATOM 426 CG GLN A 700 6.364 -4.744 1.291 1.00 0.00 C ATOM 427 CD GLN A 700 5.016 -5.315 0.898 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.515 -6.247 1.529 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.419 -4.758 -0.149 1.00 0.00 N ATOM 0 H GLN A 700 9.052 -4.368 0.636 1.00 0.00 H new ATOM 0 HA GLN A 700 8.215 -4.666 3.286 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.713 -6.327 0.788 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.855 -6.568 2.297 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.233 -4.052 2.123 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.767 -4.168 0.458 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.870 -3.988 -0.643 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.510 -5.100 -0.459 1.00 0.00 H new ATOM 438 N ARG A 701 10.470 -6.783 2.354 1.00 0.00 N ATOM 439 CA ARG A 701 11.331 -7.875 2.793 1.00 0.00 C ATOM 440 C ARG A 701 11.727 -7.699 4.256 1.00 0.00 C ATOM 441 O ARG A 701 11.622 -8.630 5.055 1.00 0.00 O ATOM 442 CB ARG A 701 12.584 -7.947 1.920 1.00 0.00 C ATOM 443 CG ARG A 701 12.315 -8.442 0.508 1.00 0.00 C ATOM 444 CD ARG A 701 12.054 -9.940 0.483 1.00 0.00 C ATOM 445 NE ARG A 701 13.230 -10.707 0.885 1.00 0.00 N ATOM 446 CZ ARG A 701 13.337 -12.023 0.733 1.00 0.00 C ATOM 447 NH1 ARG A 701 12.344 -12.713 0.189 1.00 0.00 N ATOM 448 NH2 ARG A 701 14.439 -12.650 1.124 1.00 0.00 N ATOM 0 H ARG A 701 10.779 -6.320 1.499 1.00 0.00 H new ATOM 0 HA ARG A 701 10.774 -8.807 2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 701 13.038 -6.957 1.869 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.310 -8.607 2.395 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.455 -7.915 0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 701 13.168 -8.210 -0.129 1.00 0.00 H new ATOM 0 HD2 ARG A 701 11.223 -10.174 1.149 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.752 -10.239 -0.521 1.00 0.00 H new ATOM 0 HE ARG A 701 14.012 -10.205 1.305 1.00 0.00 H new ATOM 0 HH11 ARG A 701 11.496 -12.234 -0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 701 12.428 -13.723 0.073 1.00 0.00 H new ATOM 0 HH21 ARG A 701 15.205 -12.122 1.542 1.00 0.00 H new ATOM 0 HH22 ARG A 701 14.520 -13.660 1.007 1.00 0.00 H new ATOM 462 N VAL A 702 12.183 -6.499 4.601 1.00 0.00 N ATOM 463 CA VAL A 702 12.594 -6.201 5.968 1.00 0.00 C ATOM 464 C VAL A 702 11.482 -6.525 6.959 1.00 0.00 C ATOM 465 O VAL A 702 11.743 -6.820 8.126 1.00 0.00 O ATOM 466 CB VAL A 702 12.992 -4.721 6.124 1.00 0.00 C ATOM 467 CG1 VAL A 702 14.077 -4.351 5.125 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.775 -3.823 5.959 1.00 0.00 C ATOM 0 H VAL A 702 12.277 -5.717 3.953 1.00 0.00 H new ATOM 0 HA VAL A 702 13.460 -6.827 6.182 1.00 0.00 H new ATOM 0 HB VAL A 702 13.391 -4.574 7.128 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.345 -3.302 5.251 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.956 -4.973 5.295 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.709 -4.513 4.112 1.00 0.00 H new ATOM 0 HG21 VAL A 702 12.074 -2.781 6.072 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.345 -3.972 4.969 1.00 0.00 H new ATOM 0 HG23 VAL A 702 11.033 -4.072 6.718 1.00 0.00 H new ATOM 478 N HIS A 703 10.241 -6.468 6.487 1.00 0.00 N ATOM 479 CA HIS A 703 9.088 -6.756 7.333 1.00 0.00 C ATOM 480 C HIS A 703 8.538 -8.150 7.045 1.00 0.00 C ATOM 481 O HIS A 703 7.339 -8.396 7.176 1.00 0.00 O ATOM 482 CB HIS A 703 7.994 -5.710 7.115 1.00 0.00 C ATOM 483 CG HIS A 703 8.494 -4.299 7.177 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.941 -3.710 8.341 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.619 -3.361 6.210 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.317 -2.469 8.087 1.00 0.00 C ATOM 487 NE2 HIS A 703 9.131 -2.232 6.801 1.00 0.00 N ATOM 0 H HIS A 703 10.008 -6.225 5.524 1.00 0.00 H new ATOM 0 HA HIS A 703 9.414 -6.719 8.373 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.529 -5.880 6.144 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.218 -5.845 7.868 1.00 0.00 H new ATOM 0 HD1 HIS A 703 8.976 -4.162 9.255 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.364 -3.478 5.167 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.710 -1.768 8.808 1.00 0.00 H new