USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 262 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 696 HIS : no HD1:sc= -3.64! C(o=-4.2!,f=-6.2!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.605 K(o=-4.2,f=-5.2) USER MOD Set 2.1: A 663 CYS SG : rot 150:sc= -0.14 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.1 X(o=4.4,f=4.1) USER MOD Set 2.3: A 666 CYS SG : rot 70:sc= 1.52 USER MOD Set 2.4: A 683 CYS SG : rot -132:sc= 0.882 USER MOD Set 2.5: A 687 CYS SG : rot 68:sc= 2.02 USER MOD Set 3.1: A 674 CYS SG : rot 158:sc= 1.65 USER MOD Set 3.2: A 677 CYS SG : rot -67:sc= 1.13 USER MOD Set 3.3: A 695 HIS : no HE2:sc= -2.14! K(o=0.67!,f=-3) USER MOD Set 3.4: A 699 CYS SG : rot 85:sc= 0.0361 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 669 LYS NZ :NH3+ 161:sc= -0.0698 (180deg=-0.403) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc= 0.0201 USER MOD Single : A 675 SER OG : rot 180:sc= 0.0227 USER MOD Single : A 678 ASN : amide:sc= -0.283 X(o=-0.28,f=-0.054) USER MOD Single : A 679 THR OG1 : rot 81:sc= 0.18 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.48 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 689 HIS : no HD1:sc= -0.051 X(o=-0.051,f=-0.18) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.957 0.161 9.461 1.00 0.00 N ATOM 51 CA SER A 662 -3.907 1.162 9.610 1.00 0.00 C ATOM 52 C SER A 662 -3.263 1.477 8.263 1.00 0.00 C ATOM 53 O SER A 662 -2.976 0.573 7.479 1.00 0.00 O ATOM 54 CB SER A 662 -2.843 0.675 10.595 1.00 0.00 C ATOM 55 OG SER A 662 -3.305 0.767 11.932 1.00 0.00 O ATOM 0 HA SER A 662 -4.361 2.073 9.999 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.579 -0.358 10.368 1.00 0.00 H new ATOM 0 HB3 SER A 662 -1.936 1.269 10.479 1.00 0.00 H new ATOM 0 HG SER A 662 -2.607 0.448 12.542 1.00 0.00 H new ATOM 61 N CYS A 663 -3.036 2.760 7.999 1.00 0.00 N ATOM 62 CA CYS A 663 -2.425 3.186 6.746 1.00 0.00 C ATOM 63 C CYS A 663 -0.979 2.710 6.660 1.00 0.00 C ATOM 64 O CYS A 663 -0.193 2.905 7.588 1.00 0.00 O ATOM 65 CB CYS A 663 -2.483 4.709 6.626 1.00 0.00 C ATOM 66 SG CYS A 663 -2.026 5.350 4.998 1.00 0.00 S ATOM 0 H CYS A 663 -3.266 3.522 8.636 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.983 2.741 5.922 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.494 5.041 6.863 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.821 5.145 7.374 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.667 6.458 4.772 1.00 0.00 H new ATOM 71 N TRP A 664 -0.638 2.076 5.543 1.00 0.00 N ATOM 72 CA TRP A 664 0.712 1.559 5.331 1.00 0.00 C ATOM 73 C TRP A 664 1.770 2.649 5.494 1.00 0.00 C ATOM 74 O TRP A 664 2.947 2.350 5.695 1.00 0.00 O ATOM 75 CB TRP A 664 0.822 0.924 3.944 1.00 0.00 C ATOM 76 CG TRP A 664 0.060 -0.361 3.821 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.105 -0.681 4.453 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.410 -1.499 3.023 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.503 -1.947 4.098 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.590 -2.470 3.221 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.470 -1.789 2.160 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.558 -3.711 2.587 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.500 -3.020 1.531 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.492 -3.967 1.747 1.00 0.00 C ATOM 0 H TRP A 664 -1.279 1.907 4.768 1.00 0.00 H new ATOM 0 HA TRP A 664 0.897 0.801 6.092 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.455 1.629 3.198 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.872 0.739 3.718 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.637 -0.033 5.134 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.342 -2.421 4.433 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.252 -1.064 1.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.334 -4.444 2.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.315 -3.255 0.862 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.544 -4.919 1.240 1.00 0.00 H new ATOM 95 N ASN A 665 1.356 3.911 5.405 1.00 0.00 N ATOM 96 CA ASN A 665 2.279 5.033 5.542 1.00 0.00 C ATOM 97 C ASN A 665 2.002 5.813 6.828 1.00 0.00 C ATOM 98 O ASN A 665 2.863 5.921 7.701 1.00 0.00 O ATOM 99 CB ASN A 665 2.163 5.954 4.320 1.00 0.00 C ATOM 100 CG ASN A 665 2.784 7.321 4.545 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.004 7.477 4.504 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.940 8.319 4.786 1.00 0.00 N ATOM 0 H ASN A 665 0.387 4.181 5.239 1.00 0.00 H new ATOM 0 HA ASN A 665 3.295 4.643 5.598 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.646 5.478 3.466 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.111 6.077 4.063 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.297 9.261 4.946 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.936 8.143 4.811 1.00 0.00 H new ATOM 109 N CYS A 666 0.805 6.387 6.916 1.00 0.00 N ATOM 110 CA CYS A 666 0.421 7.196 8.069 1.00 0.00 C ATOM 111 C CYS A 666 0.632 6.473 9.395 1.00 0.00 C ATOM 112 O CYS A 666 1.119 7.070 10.355 1.00 0.00 O ATOM 113 CB CYS A 666 -1.035 7.643 7.954 1.00 0.00 C ATOM 114 SG CYS A 666 -1.315 8.904 6.694 1.00 0.00 S ATOM 0 H CYS A 666 0.083 6.306 6.200 1.00 0.00 H new ATOM 0 HA CYS A 666 1.075 8.068 8.064 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.655 6.775 7.729 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.364 8.028 8.919 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.169 8.378 5.514 1.00 0.00 H new ATOM 119 N GLY A 667 0.262 5.197 9.460 1.00 0.00 N ATOM 120 CA GLY A 667 0.425 4.452 10.694 1.00 0.00 C ATOM 121 C GLY A 667 -0.708 4.696 11.676 1.00 0.00 C ATOM 122 O GLY A 667 -0.725 4.124 12.766 1.00 0.00 O ATOM 0 H GLY A 667 -0.144 4.670 8.687 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.481 3.387 10.467 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.371 4.729 11.160 1.00 0.00 H new ATOM 126 N ARG A 668 -1.658 5.547 11.291 1.00 0.00 N ATOM 127 CA ARG A 668 -2.795 5.862 12.149 1.00 0.00 C ATOM 128 C ARG A 668 -4.014 5.029 11.774 1.00 0.00 C ATOM 129 O ARG A 668 -4.451 4.169 12.539 1.00 0.00 O ATOM 130 CB ARG A 668 -3.131 7.352 12.060 1.00 0.00 C ATOM 131 CG ARG A 668 -3.717 7.920 13.342 1.00 0.00 C ATOM 132 CD ARG A 668 -5.219 7.697 13.414 1.00 0.00 C ATOM 133 NE ARG A 668 -5.878 8.679 14.272 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.118 9.937 13.910 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.755 10.370 12.709 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.722 10.764 14.752 1.00 0.00 N ATOM 0 H ARG A 668 -1.661 6.029 10.392 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.519 5.619 13.175 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.227 7.906 11.807 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.839 7.509 11.246 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.237 7.452 14.201 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.503 8.987 13.400 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.642 7.750 12.411 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.419 6.694 13.791 1.00 0.00 H new ATOM 0 HE ARG A 668 -6.171 8.383 15.203 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -5.290 9.738 12.058 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -5.942 11.335 12.437 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -7.002 10.436 15.676 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -6.906 11.728 14.476 1.00 0.00 H new ATOM 150 N LYS A 669 -4.562 5.294 10.596 1.00 0.00 N ATOM 151 CA LYS A 669 -5.737 4.571 10.119 1.00 0.00 C ATOM 152 C LYS A 669 -5.868 4.666 8.602 1.00 0.00 C ATOM 153 O LYS A 669 -5.500 5.673 7.998 1.00 0.00 O ATOM 154 CB LYS A 669 -7.000 5.120 10.786 1.00 0.00 C ATOM 155 CG LYS A 669 -8.240 4.278 10.528 1.00 0.00 C ATOM 156 CD LYS A 669 -8.496 3.300 11.663 1.00 0.00 C ATOM 157 CE LYS A 669 -8.989 4.013 12.911 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.306 4.674 12.689 1.00 0.00 N ATOM 0 H LYS A 669 -4.213 6.004 9.952 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.615 3.521 10.385 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.833 5.186 11.861 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.179 6.134 10.428 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.105 4.930 10.406 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.121 3.729 9.594 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.234 2.562 11.349 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.579 2.757 11.891 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.075 3.297 13.728 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -8.255 4.759 13.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -10.757 4.865 13.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.164 5.569 12.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.918 4.049 12.126 1.00 0.00 H new ATOM 172 N ALA A 670 -6.402 3.609 7.996 1.00 0.00 N ATOM 173 CA ALA A 670 -6.591 3.568 6.550 1.00 0.00 C ATOM 174 C ALA A 670 -8.005 3.117 6.198 1.00 0.00 C ATOM 175 O ALA A 670 -8.609 2.318 6.914 1.00 0.00 O ATOM 176 CB ALA A 670 -5.563 2.646 5.908 1.00 0.00 C ATOM 0 H ALA A 670 -6.712 2.769 8.485 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.450 4.576 6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.716 2.625 4.829 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.560 3.013 6.125 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.676 1.639 6.310 1.00 0.00 H new ATOM 182 N SER A 671 -8.532 3.639 5.095 1.00 0.00 N ATOM 183 CA SER A 671 -9.881 3.293 4.655 1.00 0.00 C ATOM 184 C SER A 671 -9.885 2.777 3.217 1.00 0.00 C ATOM 185 O SER A 671 -10.702 1.930 2.855 1.00 0.00 O ATOM 186 CB SER A 671 -10.804 4.507 4.774 1.00 0.00 C ATOM 187 OG SER A 671 -12.081 4.131 5.258 1.00 0.00 O ATOM 0 H SER A 671 -8.047 4.302 4.490 1.00 0.00 H new ATOM 0 HA SER A 671 -10.247 2.496 5.302 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.359 5.242 5.445 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.907 4.986 3.800 1.00 0.00 H new ATOM 0 HG SER A 671 -12.652 4.925 5.327 1.00 0.00 H new ATOM 193 N GLU A 672 -8.977 3.298 2.397 1.00 0.00 N ATOM 194 CA GLU A 672 -8.892 2.892 0.999 1.00 0.00 C ATOM 195 C GLU A 672 -8.009 1.658 0.836 1.00 0.00 C ATOM 196 O GLU A 672 -7.073 1.441 1.606 1.00 0.00 O ATOM 197 CB GLU A 672 -8.346 4.038 0.146 1.00 0.00 C ATOM 198 CG GLU A 672 -9.054 5.362 0.383 1.00 0.00 C ATOM 199 CD GLU A 672 -9.293 6.134 -0.900 1.00 0.00 C ATOM 200 OE1 GLU A 672 -8.337 6.764 -1.399 1.00 0.00 O ATOM 201 OE2 GLU A 672 -10.435 6.109 -1.405 1.00 0.00 O ATOM 0 H GLU A 672 -8.292 4.000 2.676 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.898 2.641 0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.283 4.161 0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.435 3.771 -0.907 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.009 5.176 0.874 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.459 5.971 1.064 1.00 0.00 H new ATOM 208 N THR A 673 -8.322 0.851 -0.174 1.00 0.00 N ATOM 209 CA THR A 673 -7.571 -0.369 -0.448 1.00 0.00 C ATOM 210 C THR A 673 -7.209 -0.469 -1.927 1.00 0.00 C ATOM 211 O THR A 673 -8.012 -0.130 -2.796 1.00 0.00 O ATOM 212 CB THR A 673 -8.381 -1.596 -0.026 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.802 -1.480 1.321 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.614 -2.894 -0.157 1.00 0.00 C ATOM 0 H THR A 673 -9.094 1.022 -0.818 1.00 0.00 H new ATOM 0 HA THR A 673 -6.648 -0.333 0.130 1.00 0.00 H new ATOM 0 HB THR A 673 -9.233 -1.626 -0.705 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.320 -2.273 1.571 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.246 -3.724 0.159 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.318 -3.038 -1.196 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.725 -2.856 0.472 1.00 0.00 H new ATOM 222 N CYS A 674 -5.993 -0.934 -2.207 1.00 0.00 N ATOM 223 CA CYS A 674 -5.523 -1.080 -3.582 1.00 0.00 C ATOM 224 C CYS A 674 -6.555 -1.800 -4.445 1.00 0.00 C ATOM 225 O CYS A 674 -6.935 -2.934 -4.159 1.00 0.00 O ATOM 226 CB CYS A 674 -4.196 -1.840 -3.614 1.00 0.00 C ATOM 227 SG CYS A 674 -3.417 -1.898 -5.244 1.00 0.00 S ATOM 0 H CYS A 674 -5.315 -1.216 -1.499 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.373 -0.081 -3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.506 -1.375 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.365 -2.860 -3.268 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.146 -2.133 -5.109 1.00 0.00 H new ATOM 232 N SER A 675 -6.999 -1.136 -5.506 1.00 0.00 N ATOM 233 CA SER A 675 -7.981 -1.720 -6.411 1.00 0.00 C ATOM 234 C SER A 675 -7.324 -2.717 -7.366 1.00 0.00 C ATOM 235 O SER A 675 -8.006 -3.509 -8.016 1.00 0.00 O ATOM 236 CB SER A 675 -8.685 -0.621 -7.210 1.00 0.00 C ATOM 237 OG SER A 675 -8.664 0.611 -6.510 1.00 0.00 O ATOM 0 H SER A 675 -6.696 -0.196 -5.760 1.00 0.00 H new ATOM 0 HA SER A 675 -8.717 -2.254 -5.810 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.198 -0.501 -8.178 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.716 -0.914 -7.407 1.00 0.00 H new ATOM 0 HG SER A 675 -9.118 1.297 -7.042 1.00 0.00 H new ATOM 243 N GLY A 676 -5.996 -2.666 -7.452 1.00 0.00 N ATOM 244 CA GLY A 676 -5.276 -3.561 -8.340 1.00 0.00 C ATOM 245 C GLY A 676 -4.978 -4.912 -7.715 1.00 0.00 C ATOM 246 O GLY A 676 -4.934 -5.923 -8.416 1.00 0.00 O ATOM 0 H GLY A 676 -5.408 -2.022 -6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.860 -3.709 -9.248 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.339 -3.091 -8.637 1.00 0.00 H new ATOM 250 N CYS A 677 -4.767 -4.943 -6.401 1.00 0.00 N ATOM 251 CA CYS A 677 -4.468 -6.198 -5.716 1.00 0.00 C ATOM 252 C CYS A 677 -5.422 -6.455 -4.548 1.00 0.00 C ATOM 253 O CYS A 677 -5.397 -7.529 -3.949 1.00 0.00 O ATOM 254 CB CYS A 677 -3.018 -6.206 -5.224 1.00 0.00 C ATOM 255 SG CYS A 677 -2.664 -4.992 -3.934 1.00 0.00 S ATOM 0 H CYS A 677 -4.797 -4.123 -5.795 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.607 -7.002 -6.438 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.780 -7.200 -4.846 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.358 -6.021 -6.072 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.767 -3.793 -4.426 1.00 0.00 H new ATOM 260 N ASN A 678 -6.265 -5.475 -4.226 1.00 0.00 N ATOM 261 CA ASN A 678 -7.222 -5.618 -3.130 1.00 0.00 C ATOM 262 C ASN A 678 -6.519 -5.968 -1.820 1.00 0.00 C ATOM 263 O ASN A 678 -7.111 -6.579 -0.932 1.00 0.00 O ATOM 264 CB ASN A 678 -8.255 -6.695 -3.467 1.00 0.00 C ATOM 265 CG ASN A 678 -9.466 -6.130 -4.184 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.840 -6.599 -5.259 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.085 -5.117 -3.589 1.00 0.00 N ATOM 0 H ASN A 678 -6.305 -4.576 -4.707 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.726 -4.660 -3.001 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.790 -7.458 -4.091 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.576 -7.186 -2.549 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.906 -4.695 -4.023 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -9.739 -4.761 -2.698 1.00 0.00 H new ATOM 274 N THR A 679 -5.251 -5.581 -1.707 1.00 0.00 N ATOM 275 CA THR A 679 -4.472 -5.863 -0.507 1.00 0.00 C ATOM 276 C THR A 679 -4.014 -4.575 0.171 1.00 0.00 C ATOM 277 O THR A 679 -4.399 -4.288 1.305 1.00 0.00 O ATOM 278 CB THR A 679 -3.259 -6.726 -0.854 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.624 -7.770 -1.740 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.607 -7.359 0.356 1.00 0.00 C ATOM 0 H THR A 679 -4.743 -5.072 -2.431 1.00 0.00 H new ATOM 0 HA THR A 679 -5.114 -6.405 0.188 1.00 0.00 H new ATOM 0 HB THR A 679 -2.544 -6.046 -1.317 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.661 -7.424 -2.656 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.753 -7.957 0.038 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.269 -6.578 1.037 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.328 -7.998 0.865 1.00 0.00 H new ATOM 288 N ALA A 680 -3.188 -3.803 -0.529 1.00 0.00 N ATOM 289 CA ALA A 680 -2.672 -2.545 0.003 1.00 0.00 C ATOM 290 C ALA A 680 -3.797 -1.673 0.555 1.00 0.00 C ATOM 291 O ALA A 680 -4.921 -1.705 0.054 1.00 0.00 O ATOM 292 CB ALA A 680 -1.896 -1.797 -1.071 1.00 0.00 C ATOM 0 H ALA A 680 -2.861 -4.027 -1.469 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.997 -2.779 0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.517 -0.861 -0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.060 -2.410 -1.409 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.554 -1.584 -1.913 1.00 0.00 H new ATOM 298 N ARG A 681 -3.486 -0.900 1.590 1.00 0.00 N ATOM 299 CA ARG A 681 -4.472 -0.022 2.211 1.00 0.00 C ATOM 300 C ARG A 681 -3.886 1.366 2.458 1.00 0.00 C ATOM 301 O ARG A 681 -2.719 1.499 2.826 1.00 0.00 O ATOM 302 CB ARG A 681 -4.962 -0.625 3.530 1.00 0.00 C ATOM 303 CG ARG A 681 -6.257 -1.410 3.397 1.00 0.00 C ATOM 304 CD ARG A 681 -7.434 -0.650 3.986 1.00 0.00 C ATOM 305 NE ARG A 681 -8.585 -1.519 4.222 1.00 0.00 N ATOM 306 CZ ARG A 681 -8.701 -2.327 5.274 1.00 0.00 C ATOM 307 NH1 ARG A 681 -7.741 -2.380 6.188 1.00 0.00 N ATOM 308 NH2 ARG A 681 -9.782 -3.082 5.411 1.00 0.00 N ATOM 0 H ARG A 681 -2.560 -0.863 2.016 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.316 0.077 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.189 -1.281 3.929 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.106 0.176 4.255 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.449 -1.621 2.345 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.154 -2.371 3.901 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.132 -0.185 4.925 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.721 0.155 3.310 1.00 0.00 H new ATOM 0 HE ARG A 681 -9.344 -1.506 3.541 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -6.908 -1.800 6.087 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -7.836 -3.001 6.992 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.523 -3.043 4.711 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -9.873 -3.702 6.216 1.00 0.00 H new ATOM 322 N TYR A 682 -4.703 2.394 2.257 1.00 0.00 N ATOM 323 CA TYR A 682 -4.267 3.770 2.461 1.00 0.00 C ATOM 324 C TYR A 682 -5.436 4.646 2.903 1.00 0.00 C ATOM 325 O TYR A 682 -6.596 4.245 2.813 1.00 0.00 O ATOM 326 CB TYR A 682 -3.652 4.329 1.176 1.00 0.00 C ATOM 327 CG TYR A 682 -2.506 3.499 0.642 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.244 3.571 1.218 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.687 2.643 -0.437 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.194 2.814 0.733 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.643 1.882 -0.927 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.399 1.971 -0.339 1.00 0.00 C ATOM 333 OH TYR A 682 0.643 1.216 -0.825 1.00 0.00 O ATOM 0 H TYR A 682 -5.672 2.300 1.953 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.512 3.775 3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.427 4.397 0.412 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.299 5.343 1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.081 4.229 2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.660 2.571 -0.901 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.782 2.882 1.191 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.801 1.221 -1.766 1.00 0.00 H new ATOM 0 HH TYR A 682 0.331 0.675 -1.581 1.00 0.00 H new ATOM 343 N CYS A 683 -5.117 5.845 3.381 1.00 0.00 N ATOM 344 CA CYS A 683 -6.137 6.781 3.841 1.00 0.00 C ATOM 345 C CYS A 683 -6.514 7.780 2.747 1.00 0.00 C ATOM 346 O CYS A 683 -7.536 8.458 2.845 1.00 0.00 O ATOM 347 CB CYS A 683 -5.649 7.528 5.082 1.00 0.00 C ATOM 348 SG CYS A 683 -4.259 8.641 4.772 1.00 0.00 S ATOM 0 H CYS A 683 -4.161 6.191 3.460 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.027 6.204 4.093 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.477 8.104 5.496 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.357 6.801 5.840 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.341 8.450 5.672 1.00 0.00 H new ATOM 353 N GLY A 684 -5.685 7.876 1.709 1.00 0.00 N ATOM 354 CA GLY A 684 -5.965 8.805 0.629 1.00 0.00 C ATOM 355 C GLY A 684 -5.210 8.476 -0.644 1.00 0.00 C ATOM 356 O GLY A 684 -4.424 7.530 -0.684 1.00 0.00 O ATOM 0 H GLY A 684 -4.830 7.330 1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.035 8.801 0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.706 9.814 0.949 1.00 0.00 H new ATOM 360 N SER A 685 -5.453 9.264 -1.688 1.00 0.00 N ATOM 361 CA SER A 685 -4.797 9.059 -2.975 1.00 0.00 C ATOM 362 C SER A 685 -3.305 9.365 -2.889 1.00 0.00 C ATOM 363 O SER A 685 -2.484 8.655 -3.469 1.00 0.00 O ATOM 364 CB SER A 685 -5.448 9.937 -4.046 1.00 0.00 C ATOM 365 OG SER A 685 -5.476 9.276 -5.300 1.00 0.00 O ATOM 0 H SER A 685 -6.101 10.052 -1.667 1.00 0.00 H new ATOM 0 HA SER A 685 -4.915 8.010 -3.248 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.463 10.192 -3.743 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.897 10.873 -4.137 1.00 0.00 H new ATOM 0 HG SER A 685 -5.898 9.857 -5.967 1.00 0.00 H new ATOM 371 N PHE A 686 -2.960 10.425 -2.165 1.00 0.00 N ATOM 372 CA PHE A 686 -1.563 10.818 -2.012 1.00 0.00 C ATOM 373 C PHE A 686 -0.762 9.708 -1.341 1.00 0.00 C ATOM 374 O PHE A 686 0.328 9.356 -1.790 1.00 0.00 O ATOM 375 CB PHE A 686 -1.456 12.114 -1.203 1.00 0.00 C ATOM 376 CG PHE A 686 -1.893 11.976 0.228 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.236 12.025 0.566 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.959 11.801 1.236 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.639 11.901 1.882 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.356 11.677 2.554 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.698 11.726 2.878 1.00 0.00 C ATOM 0 H PHE A 686 -3.625 11.025 -1.677 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.147 10.992 -3.004 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.423 12.461 -1.225 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.060 12.883 -1.685 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.976 12.162 -0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.092 11.761 0.989 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.689 11.941 2.132 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.617 11.542 3.330 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.011 11.628 3.907 1.00 0.00 H new ATOM 391 N CYS A 687 -1.314 9.157 -0.265 1.00 0.00 N ATOM 392 CA CYS A 687 -0.653 8.083 0.468 1.00 0.00 C ATOM 393 C CYS A 687 -0.424 6.876 -0.432 1.00 0.00 C ATOM 394 O CYS A 687 0.623 6.232 -0.369 1.00 0.00 O ATOM 395 CB CYS A 687 -1.487 7.677 1.682 1.00 0.00 C ATOM 396 SG CYS A 687 -1.087 8.597 3.184 1.00 0.00 S ATOM 0 H CYS A 687 -2.217 9.436 0.119 1.00 0.00 H new ATOM 0 HA CYS A 687 0.315 8.450 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.542 7.820 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.343 6.613 1.870 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.449 9.838 3.042 1.00 0.00 H new ATOM 401 N GLN A 688 -1.406 6.580 -1.277 1.00 0.00 N ATOM 402 CA GLN A 688 -1.303 5.458 -2.198 1.00 0.00 C ATOM 403 C GLN A 688 -0.253 5.741 -3.266 1.00 0.00 C ATOM 404 O GLN A 688 0.443 4.835 -3.720 1.00 0.00 O ATOM 405 CB GLN A 688 -2.657 5.181 -2.854 1.00 0.00 C ATOM 406 CG GLN A 688 -2.698 3.881 -3.640 1.00 0.00 C ATOM 407 CD GLN A 688 -4.093 3.536 -4.125 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.627 4.182 -5.025 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.690 2.511 -3.527 1.00 0.00 N ATOM 0 H GLN A 688 -2.280 7.102 -1.342 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.000 4.576 -1.633 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.426 5.154 -2.082 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.904 6.007 -3.521 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.028 3.957 -4.497 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.324 3.071 -3.014 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.209 2.003 -2.784 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.629 2.232 -3.810 1.00 0.00 H new ATOM 418 N HIS A 689 -0.145 7.007 -3.658 1.00 0.00 N ATOM 419 CA HIS A 689 0.822 7.417 -4.669 1.00 0.00 C ATOM 420 C HIS A 689 2.242 7.370 -4.116 1.00 0.00 C ATOM 421 O HIS A 689 3.176 6.969 -4.810 1.00 0.00 O ATOM 422 CB HIS A 689 0.501 8.827 -5.169 1.00 0.00 C ATOM 423 CG HIS A 689 -0.377 8.848 -6.381 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.252 7.828 -6.693 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.513 9.771 -7.363 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.887 8.124 -7.814 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.457 9.298 -8.239 1.00 0.00 N ATOM 0 H HIS A 689 -0.717 7.767 -3.290 1.00 0.00 H new ATOM 0 HA HIS A 689 0.755 6.719 -5.504 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.015 9.385 -4.369 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.433 9.344 -5.397 1.00 0.00 H new ATOM 0 HD2 HIS A 689 0.022 10.706 -7.442 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.631 7.510 -8.300 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -1.775 9.776 -9.082 1.00 0.00 H new ATOM 436 N LYS A 690 2.398 7.779 -2.860 1.00 0.00 N ATOM 437 CA LYS A 690 3.706 7.780 -2.214 1.00 0.00 C ATOM 438 C LYS A 690 4.230 6.357 -2.063 1.00 0.00 C ATOM 439 O LYS A 690 5.410 6.089 -2.289 1.00 0.00 O ATOM 440 CB LYS A 690 3.622 8.454 -0.844 1.00 0.00 C ATOM 441 CG LYS A 690 3.822 9.960 -0.894 1.00 0.00 C ATOM 442 CD LYS A 690 5.285 10.334 -0.720 1.00 0.00 C ATOM 443 CE LYS A 690 5.439 11.641 0.042 1.00 0.00 C ATOM 444 NZ LYS A 690 5.326 11.443 1.513 1.00 0.00 N ATOM 0 H LYS A 690 1.636 8.113 -2.270 1.00 0.00 H new ATOM 0 HA LYS A 690 4.397 8.342 -2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.649 8.239 -0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.374 8.018 -0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.458 10.345 -1.847 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.229 10.433 -0.111 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.804 9.538 -0.187 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.758 10.424 -1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 690 6.407 12.085 -0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.677 12.346 -0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 5.437 12.357 1.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 4.393 11.043 1.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 6.069 10.790 1.834 1.00 0.00 H new ATOM 458 N ASP A 691 3.342 5.445 -1.683 1.00 0.00 N ATOM 459 CA ASP A 691 3.706 4.046 -1.503 1.00 0.00 C ATOM 460 C ASP A 691 3.577 3.274 -2.815 1.00 0.00 C ATOM 461 O ASP A 691 4.133 2.187 -2.961 1.00 0.00 O ATOM 462 CB ASP A 691 2.827 3.401 -0.431 1.00 0.00 C ATOM 463 CG ASP A 691 3.422 3.528 0.958 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.495 4.664 1.471 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.814 2.491 1.532 1.00 0.00 O ATOM 0 H ASP A 691 2.361 5.652 -1.493 1.00 0.00 H new ATOM 0 HA ASP A 691 4.747 4.008 -1.181 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.841 3.866 -0.445 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.685 2.346 -0.667 1.00 0.00 H new ATOM 470 N TRP A 692 2.830 3.837 -3.762 1.00 0.00 N ATOM 471 CA TRP A 692 2.610 3.203 -5.058 1.00 0.00 C ATOM 472 C TRP A 692 3.929 2.817 -5.726 1.00 0.00 C ATOM 473 O TRP A 692 4.058 1.710 -6.250 1.00 0.00 O ATOM 474 CB TRP A 692 1.796 4.147 -5.956 1.00 0.00 C ATOM 475 CG TRP A 692 2.081 4.019 -7.426 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.368 5.038 -8.284 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.105 2.817 -8.205 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.570 4.549 -9.549 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.415 3.187 -9.529 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.897 1.466 -7.914 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.520 2.254 -10.558 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.001 0.541 -8.937 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.311 0.938 -10.244 1.00 0.00 C ATOM 0 H TRP A 692 2.364 4.738 -3.654 1.00 0.00 H new ATOM 0 HA TRP A 692 2.050 2.281 -4.903 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.735 3.961 -5.788 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.991 5.175 -5.650 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.428 6.080 -8.008 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.798 5.108 -10.371 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.659 1.150 -6.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.758 2.558 -11.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.840 -0.506 -8.724 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.387 0.191 -11.020 1.00 0.00 H new ATOM 494 N GLU A 693 4.905 3.721 -5.718 1.00 0.00 N ATOM 495 CA GLU A 693 6.193 3.431 -6.340 1.00 0.00 C ATOM 496 C GLU A 693 6.801 2.163 -5.749 1.00 0.00 C ATOM 497 O GLU A 693 7.233 1.272 -6.477 1.00 0.00 O ATOM 498 CB GLU A 693 7.152 4.609 -6.153 1.00 0.00 C ATOM 499 CG GLU A 693 8.294 4.628 -7.156 1.00 0.00 C ATOM 500 CD GLU A 693 8.543 6.009 -7.730 1.00 0.00 C ATOM 501 OE1 GLU A 693 9.015 6.888 -6.979 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.264 6.211 -8.931 1.00 0.00 O ATOM 0 H GLU A 693 4.831 4.646 -5.295 1.00 0.00 H new ATOM 0 HA GLU A 693 6.030 3.275 -7.406 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.591 5.540 -6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.565 4.574 -5.145 1.00 0.00 H new ATOM 0 HG2 GLU A 693 9.203 4.270 -6.673 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.071 3.936 -7.968 1.00 0.00 H new ATOM 509 N LYS A 694 6.798 2.076 -4.422 1.00 0.00 N ATOM 510 CA LYS A 694 7.312 0.904 -3.725 1.00 0.00 C ATOM 511 C LYS A 694 6.373 -0.284 -3.911 1.00 0.00 C ATOM 512 O LYS A 694 6.808 -1.432 -3.998 1.00 0.00 O ATOM 513 CB LYS A 694 7.487 1.205 -2.234 1.00 0.00 C ATOM 514 CG LYS A 694 8.271 2.478 -1.959 1.00 0.00 C ATOM 515 CD LYS A 694 8.915 2.451 -0.581 1.00 0.00 C ATOM 516 CE LYS A 694 10.429 2.570 -0.670 1.00 0.00 C ATOM 517 NZ LYS A 694 10.864 3.979 -0.877 1.00 0.00 N ATOM 0 H LYS A 694 6.443 2.808 -3.806 1.00 0.00 H new ATOM 0 HA LYS A 694 8.283 0.651 -4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.504 1.286 -1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.995 0.365 -1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.042 2.603 -2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 694 7.607 3.339 -2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.520 3.268 0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 694 8.651 1.523 -0.073 1.00 0.00 H new ATOM 0 HE2 LYS A 694 10.878 2.182 0.244 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.794 1.953 -1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.902 4.017 -0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 10.456 4.342 -1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.538 4.563 -0.081 1.00 0.00 H new ATOM 531 N HIS A 695 5.077 0.008 -3.944 1.00 0.00 N ATOM 532 CA HIS A 695 4.048 -1.015 -4.085 1.00 0.00 C ATOM 533 C HIS A 695 4.204 -1.823 -5.370 1.00 0.00 C ATOM 534 O HIS A 695 3.850 -3.002 -5.413 1.00 0.00 O ATOM 535 CB HIS A 695 2.663 -0.366 -4.049 1.00 0.00 C ATOM 536 CG HIS A 695 1.551 -1.339 -3.821 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.660 -2.459 -3.027 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.283 -1.343 -4.301 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.482 -3.097 -3.051 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.389 -2.459 -3.810 1.00 0.00 N ATOM 0 H HIS A 695 4.712 0.958 -3.874 1.00 0.00 H new ATOM 0 HA HIS A 695 4.161 -1.706 -3.249 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.644 0.386 -3.260 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.491 0.155 -4.991 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.490 -2.751 -2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.139 -0.598 -4.960 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.273 -4.013 -2.519 1.00 0.00 H new ATOM 548 N HIS A 696 4.725 -1.192 -6.416 1.00 0.00 N ATOM 549 CA HIS A 696 4.911 -1.869 -7.696 1.00 0.00 C ATOM 550 C HIS A 696 5.902 -3.031 -7.586 1.00 0.00 C ATOM 551 O HIS A 696 6.019 -3.841 -8.506 1.00 0.00 O ATOM 552 CB HIS A 696 5.372 -0.866 -8.766 1.00 0.00 C ATOM 553 CG HIS A 696 6.861 -0.718 -8.876 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.712 -0.830 -7.797 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.649 -0.468 -9.948 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.958 -0.654 -8.200 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.946 -0.433 -9.502 1.00 0.00 N ATOM 0 H HIS A 696 5.025 -0.217 -6.405 1.00 0.00 H new ATOM 0 HA HIS A 696 3.949 -2.288 -7.992 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.978 -1.178 -9.733 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.938 0.109 -8.544 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.318 -0.323 -10.966 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.836 -0.685 -7.572 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.768 -0.264 -10.082 1.00 0.00 H new ATOM 566 N HIS A 697 6.606 -3.118 -6.460 1.00 0.00 N ATOM 567 CA HIS A 697 7.569 -4.190 -6.244 1.00 0.00 C ATOM 568 C HIS A 697 6.862 -5.511 -5.952 1.00 0.00 C ATOM 569 O HIS A 697 7.390 -6.584 -6.244 1.00 0.00 O ATOM 570 CB HIS A 697 8.508 -3.838 -5.089 1.00 0.00 C ATOM 571 CG HIS A 697 9.649 -2.957 -5.491 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.557 -3.300 -6.470 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.029 -1.737 -5.040 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.447 -2.331 -6.603 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.147 -1.371 -5.748 1.00 0.00 N ATOM 0 H HIS A 697 6.527 -2.459 -5.685 1.00 0.00 H new ATOM 0 HA HIS A 697 8.153 -4.305 -7.157 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.936 -3.342 -4.305 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.904 -4.759 -4.661 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.543 -1.160 -4.267 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.278 -2.326 -7.293 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.662 -0.498 -5.632 1.00 0.00 H new ATOM 584 N ILE A 698 5.672 -5.428 -5.364 1.00 0.00 N ATOM 585 CA ILE A 698 4.906 -6.623 -5.023 1.00 0.00 C ATOM 586 C ILE A 698 3.524 -6.627 -5.678 1.00 0.00 C ATOM 587 O ILE A 698 2.750 -7.567 -5.493 1.00 0.00 O ATOM 588 CB ILE A 698 4.732 -6.759 -3.498 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.982 -5.549 -2.935 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.085 -6.912 -2.822 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.865 -5.920 -1.985 1.00 0.00 C ATOM 0 H ILE A 698 5.218 -4.549 -5.114 1.00 0.00 H new ATOM 0 HA ILE A 698 5.478 -7.469 -5.404 1.00 0.00 H new ATOM 0 HB ILE A 698 4.143 -7.653 -3.294 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.690 -4.902 -2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.568 -4.971 -3.761 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.945 -7.007 -1.745 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.583 -7.803 -3.203 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.698 -6.036 -3.032 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.377 -5.014 -1.625 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.137 -6.542 -2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.275 -6.472 -1.139 1.00 0.00 H new ATOM 603 N CYS A 699 3.210 -5.580 -6.437 1.00 0.00 N ATOM 604 CA CYS A 699 1.915 -5.485 -7.101 1.00 0.00 C ATOM 605 C CYS A 699 2.037 -5.807 -8.586 1.00 0.00 C ATOM 606 O CYS A 699 3.124 -5.735 -9.161 1.00 0.00 O ATOM 607 CB CYS A 699 1.323 -4.086 -6.918 1.00 0.00 C ATOM 608 SG CYS A 699 -0.476 -4.017 -7.082 1.00 0.00 S ATOM 0 H CYS A 699 3.832 -4.790 -6.606 1.00 0.00 H new ATOM 0 HA CYS A 699 1.249 -6.216 -6.643 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.602 -3.712 -5.933 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.770 -3.415 -7.652 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.027 -4.308 -5.941 1.00 0.00 H new