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= -3.67! C(o=-4.2!,f=-6.3!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.552 X(o=-4.2,f=-4.7) USER MOD Set 2.1: A 663 CYS SG : rot 152:sc= 0.0391 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.104 X(o=4.8,f=4.5) USER MOD Set 2.3: A 666 CYS SG : rot 68:sc= 1.75 USER MOD Set 2.4: A 683 CYS SG : rot -136:sc= 1.14 USER MOD Set 2.5: A 687 CYS SG : rot 84:sc= 1.73 USER MOD Set 3.1: A 674 CYS SG : rot 159:sc= 1.6 USER MOD Set 3.2: A 677 CYS SG : rot -68:sc= 1.2 USER MOD Set 3.3: A 679 THR OG1 : rot 79:sc= 0.15 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -3.73! C(o=-0.74!,f=-4!) USER MOD Set 3.5: A 699 CYS SG : rot 84:sc= 0.0398 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= -1.32 USER MOD Single : A 673 THR OG1 : rot 170:sc= -0.191 USER MOD Single : A 675 SER OG : rot 180:sc= 0.0784 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 682 TYR OH : rot 180:sc= 0 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.452 K(o=-0.45,f=-2.4!) USER MOD Single : A 689 HIS : no HE2:sc= 0.0158 X(o=0.016,f=-0.1) 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 -4.992 0.151 9.635 1.00 0.00 N ATOM 51 CA SER A 662 -4.015 1.228 9.741 1.00 0.00 C ATOM 52 C SER A 662 -3.385 1.525 8.384 1.00 0.00 C ATOM 53 O SER A 662 -3.181 0.620 7.575 1.00 0.00 O ATOM 54 CB SER A 662 -2.926 0.861 10.752 1.00 0.00 C ATOM 55 OG SER A 662 -3.422 0.916 12.079 1.00 0.00 O ATOM 0 HA SER A 662 -4.534 2.123 10.086 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.553 -0.141 10.541 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.083 1.544 10.647 1.00 0.00 H new ATOM 0 HG SER A 662 -2.708 0.676 12.705 1.00 0.00 H new ATOM 61 N CYS A 663 -3.081 2.795 8.137 1.00 0.00 N ATOM 62 CA CYS A 663 -2.477 3.207 6.875 1.00 0.00 C ATOM 63 C CYS A 663 -1.034 2.720 6.778 1.00 0.00 C ATOM 64 O CYS A 663 -0.238 2.913 7.697 1.00 0.00 O ATOM 65 CB CYS A 663 -2.523 4.730 6.744 1.00 0.00 C ATOM 66 SG CYS A 663 -2.053 5.354 5.113 1.00 0.00 S ATOM 0 H CYS A 663 -3.243 3.557 8.795 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.047 2.759 6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.532 5.072 6.973 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.861 5.167 7.491 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.660 6.481 4.888 1.00 0.00 H new ATOM 71 N TRP A 664 -0.709 2.080 5.659 1.00 0.00 N ATOM 72 CA TRP A 664 0.634 1.551 5.433 1.00 0.00 C ATOM 73 C TRP A 664 1.707 2.629 5.595 1.00 0.00 C ATOM 74 O TRP A 664 2.882 2.315 5.785 1.00 0.00 O ATOM 75 CB TRP A 664 0.728 0.929 4.038 1.00 0.00 C ATOM 76 CG TRP A 664 -0.057 -0.342 3.904 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.228 -0.648 4.532 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.272 -1.477 3.094 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.649 -1.902 4.165 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.745 -2.433 3.283 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.328 -1.778 2.227 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.735 -3.667 2.636 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.335 -3.002 1.586 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.309 -3.933 1.794 1.00 0.00 C ATOM 0 H TRP A 664 -1.359 1.914 4.891 1.00 0.00 H new ATOM 0 HA TRP A 664 0.815 0.786 6.188 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.371 1.649 3.301 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.774 0.729 3.806 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.749 0.002 5.219 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.497 -2.363 4.495 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.123 -1.066 2.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.524 -4.388 2.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.145 -3.245 0.914 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.343 -4.881 1.278 1.00 0.00 H new ATOM 95 N ASN A 665 1.307 3.897 5.515 1.00 0.00 N ATOM 96 CA ASN A 665 2.247 5.005 5.649 1.00 0.00 C ATOM 97 C ASN A 665 1.981 5.800 6.928 1.00 0.00 C ATOM 98 O ASN A 665 2.850 5.916 7.792 1.00 0.00 O ATOM 99 CB ASN A 665 2.149 5.920 4.421 1.00 0.00 C ATOM 100 CG ASN A 665 2.807 7.271 4.631 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.028 7.403 4.538 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.996 8.283 4.919 1.00 0.00 N ATOM 0 H ASN A 665 0.340 4.181 5.358 1.00 0.00 H new ATOM 0 HA ASN A 665 3.256 4.597 5.713 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.614 5.425 3.568 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.099 6.069 4.169 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.379 9.216 5.073 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.990 8.127 4.986 1.00 0.00 H new ATOM 109 N CYS A 666 0.788 6.378 7.018 1.00 0.00 N ATOM 110 CA CYS A 666 0.417 7.203 8.167 1.00 0.00 C ATOM 111 C CYS A 666 0.639 6.497 9.499 1.00 0.00 C ATOM 112 O CYS A 666 1.133 7.106 10.448 1.00 0.00 O ATOM 113 CB CYS A 666 -1.039 7.653 8.057 1.00 0.00 C ATOM 114 SG CYS A 666 -1.322 8.911 6.795 1.00 0.00 S ATOM 0 H CYS A 666 0.059 6.292 6.309 1.00 0.00 H new ATOM 0 HA CYS A 666 1.074 8.073 8.148 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.662 6.786 7.837 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.363 8.042 9.022 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.139 8.393 5.617 1.00 0.00 H new ATOM 119 N GLY A 667 0.269 5.222 9.584 1.00 0.00 N ATOM 120 CA GLY A 667 0.442 4.492 10.827 1.00 0.00 C ATOM 121 C GLY A 667 -0.694 4.733 11.806 1.00 0.00 C ATOM 122 O GLY A 667 -0.714 4.156 12.894 1.00 0.00 O ATOM 0 H GLY A 667 -0.144 4.685 8.821 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.512 3.426 10.612 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.384 4.786 11.289 1.00 0.00 H new ATOM 126 N ARG A 668 -1.642 5.586 11.423 1.00 0.00 N ATOM 127 CA ARG A 668 -2.781 5.897 12.278 1.00 0.00 C ATOM 128 C ARG A 668 -4.016 5.107 11.858 1.00 0.00 C ATOM 129 O ARG A 668 -4.481 4.228 12.584 1.00 0.00 O ATOM 130 CB ARG A 668 -3.082 7.396 12.237 1.00 0.00 C ATOM 131 CG ARG A 668 -3.636 7.941 13.544 1.00 0.00 C ATOM 132 CD ARG A 668 -5.142 7.752 13.631 1.00 0.00 C ATOM 133 NE ARG A 668 -5.867 8.794 12.909 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.072 10.020 13.384 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.608 10.361 14.580 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.741 10.908 12.662 1.00 0.00 N ATOM 0 H ARG A 668 -1.642 6.073 10.527 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.523 5.612 13.298 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.168 7.935 11.986 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.797 7.593 11.439 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.156 7.437 14.383 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.395 9.001 13.629 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.409 6.777 13.224 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.448 7.756 14.677 1.00 0.00 H new ATOM 0 HE ARG A 668 -6.238 8.569 11.986 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -5.092 9.682 15.139 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -5.768 11.302 14.940 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -7.099 10.652 11.742 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -6.898 11.848 13.027 1.00 0.00 H new ATOM 150 N LYS A 669 -4.543 5.429 10.684 1.00 0.00 N ATOM 151 CA LYS A 669 -5.728 4.751 10.167 1.00 0.00 C ATOM 152 C LYS A 669 -5.785 4.822 8.644 1.00 0.00 C ATOM 153 O LYS A 669 -5.373 5.814 8.042 1.00 0.00 O ATOM 154 CB LYS A 669 -6.993 5.371 10.764 1.00 0.00 C ATOM 155 CG LYS A 669 -8.266 4.619 10.406 1.00 0.00 C ATOM 156 CD LYS A 669 -9.283 5.531 9.738 1.00 0.00 C ATOM 157 CE LYS A 669 -10.658 4.885 9.680 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.456 5.381 8.526 1.00 0.00 N ATOM 0 H LYS A 669 -4.170 6.154 10.071 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.668 3.702 10.458 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.894 5.405 11.849 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.080 6.401 10.419 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -8.025 3.791 9.739 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.700 4.187 11.308 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.345 6.472 10.285 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.950 5.771 8.728 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.548 3.803 9.607 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -11.194 5.089 10.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -12.386 4.916 8.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -11.583 6.410 8.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.957 5.164 7.640 1.00 0.00 H new ATOM 172 N ALA A 670 -6.298 3.761 8.029 1.00 0.00 N ATOM 173 CA ALA A 670 -6.413 3.694 6.576 1.00 0.00 C ATOM 174 C ALA A 670 -7.849 3.967 6.127 1.00 0.00 C ATOM 175 O ALA A 670 -8.595 4.667 6.811 1.00 0.00 O ATOM 176 CB ALA A 670 -5.935 2.335 6.080 1.00 0.00 C ATOM 0 H ALA A 670 -6.642 2.933 8.516 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.780 4.467 6.140 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.024 2.292 4.994 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.893 2.190 6.365 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.546 1.550 6.525 1.00 0.00 H new ATOM 182 N SER A 671 -8.238 3.406 4.978 1.00 0.00 N ATOM 183 CA SER A 671 -9.588 3.588 4.448 1.00 0.00 C ATOM 184 C SER A 671 -9.704 2.988 3.050 1.00 0.00 C ATOM 185 O SER A 671 -10.547 2.127 2.800 1.00 0.00 O ATOM 186 CB SER A 671 -9.961 5.074 4.403 1.00 0.00 C ATOM 187 OG SER A 671 -8.960 5.831 3.744 1.00 0.00 O ATOM 0 H SER A 671 -7.635 2.822 4.399 1.00 0.00 H new ATOM 0 HA SER A 671 -10.279 3.072 5.115 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.913 5.198 3.888 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.096 5.449 5.417 1.00 0.00 H new ATOM 0 HG SER A 671 -9.222 6.775 3.727 1.00 0.00 H new ATOM 193 N GLU A 672 -8.853 3.455 2.142 1.00 0.00 N ATOM 194 CA GLU A 672 -8.863 2.967 0.767 1.00 0.00 C ATOM 195 C GLU A 672 -7.990 1.723 0.623 1.00 0.00 C ATOM 196 O GLU A 672 -7.062 1.505 1.401 1.00 0.00 O ATOM 197 CB GLU A 672 -8.374 4.059 -0.187 1.00 0.00 C ATOM 198 CG GLU A 672 -9.264 5.291 -0.208 1.00 0.00 C ATOM 199 CD GLU A 672 -8.934 6.229 -1.352 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.025 5.797 -2.520 1.00 0.00 O ATOM 201 OE2 GLU A 672 -8.582 7.396 -1.080 1.00 0.00 O ATOM 0 H GLU A 672 -8.150 4.169 2.332 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.888 2.701 0.511 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.365 4.355 0.099 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.312 3.648 -1.195 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.306 4.981 -0.287 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -9.161 5.825 0.736 1.00 0.00 H new ATOM 208 N THR A 673 -8.304 0.908 -0.381 1.00 0.00 N ATOM 209 CA THR A 673 -7.561 -0.321 -0.635 1.00 0.00 C ATOM 210 C THR A 673 -7.187 -0.438 -2.110 1.00 0.00 C ATOM 211 O THR A 673 -7.980 -0.104 -2.989 1.00 0.00 O ATOM 212 CB THR A 673 -8.384 -1.537 -0.208 1.00 0.00 C ATOM 213 OG1 THR A 673 -9.015 -1.303 1.038 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.560 -2.800 -0.075 1.00 0.00 C ATOM 0 H THR A 673 -9.070 1.078 -1.033 1.00 0.00 H new ATOM 0 HA THR A 673 -6.643 -0.288 -0.048 1.00 0.00 H new ATOM 0 HB THR A 673 -9.118 -1.682 -1.001 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.660 -2.019 1.218 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.204 -3.624 0.230 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.099 -3.036 -1.034 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.783 -2.650 0.674 1.00 0.00 H new ATOM 222 N CYS A 674 -5.973 -0.916 -2.374 1.00 0.00 N ATOM 223 CA CYS A 674 -5.493 -1.079 -3.743 1.00 0.00 C ATOM 224 C CYS A 674 -6.523 -1.803 -4.605 1.00 0.00 C ATOM 225 O CYS A 674 -6.905 -2.937 -4.313 1.00 0.00 O ATOM 226 CB CYS A 674 -4.171 -1.847 -3.756 1.00 0.00 C ATOM 227 SG CYS A 674 -3.364 -1.899 -5.373 1.00 0.00 S ATOM 0 H CYS A 674 -5.304 -1.197 -1.657 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.333 -0.085 -4.161 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.491 -1.391 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.353 -2.868 -3.419 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.097 -2.145 -5.218 1.00 0.00 H new ATOM 232 N SER A 675 -6.965 -1.145 -5.670 1.00 0.00 N ATOM 233 CA SER A 675 -7.946 -1.734 -6.573 1.00 0.00 C ATOM 234 C SER A 675 -7.288 -2.746 -7.513 1.00 0.00 C ATOM 235 O SER A 675 -7.971 -3.542 -8.157 1.00 0.00 O ATOM 236 CB SER A 675 -8.640 -0.641 -7.388 1.00 0.00 C ATOM 237 OG SER A 675 -7.799 0.488 -7.549 1.00 0.00 O ATOM 0 H SER A 675 -6.661 -0.206 -5.929 1.00 0.00 H new ATOM 0 HA SER A 675 -8.688 -2.257 -5.970 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.918 -1.034 -8.366 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.563 -0.343 -6.890 1.00 0.00 H new ATOM 0 HG SER A 675 -8.265 1.171 -8.075 1.00 0.00 H new ATOM 243 N GLY A 676 -5.960 -2.701 -7.596 1.00 0.00 N ATOM 244 CA GLY A 676 -5.239 -3.611 -8.468 1.00 0.00 C ATOM 245 C GLY A 676 -4.945 -4.952 -7.822 1.00 0.00 C ATOM 246 O GLY A 676 -4.889 -5.971 -8.510 1.00 0.00 O ATOM 0 H GLY A 676 -5.372 -2.051 -7.075 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.821 -3.772 -9.375 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.300 -3.147 -8.770 1.00 0.00 H new ATOM 250 N CYS A 677 -4.752 -4.966 -6.506 1.00 0.00 N ATOM 251 CA CYS A 677 -4.458 -6.212 -5.802 1.00 0.00 C ATOM 252 C CYS A 677 -5.413 -6.447 -4.630 1.00 0.00 C ATOM 253 O CYS A 677 -5.398 -7.517 -4.021 1.00 0.00 O ATOM 254 CB CYS A 677 -3.009 -6.217 -5.308 1.00 0.00 C ATOM 255 SG CYS A 677 -2.652 -4.989 -4.031 1.00 0.00 S ATOM 0 H CYS A 677 -4.793 -4.139 -5.910 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.600 -7.027 -6.512 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.774 -7.207 -4.918 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.348 -6.043 -6.157 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.720 -3.797 -4.544 1.00 0.00 H new ATOM 260 N ASN A 678 -6.245 -5.456 -4.314 1.00 0.00 N ATOM 261 CA ASN A 678 -7.201 -5.579 -3.216 1.00 0.00 C ATOM 262 C ASN A 678 -6.499 -5.923 -1.903 1.00 0.00 C ATOM 263 O ASN A 678 -7.093 -6.531 -1.014 1.00 0.00 O ATOM 264 CB ASN A 678 -8.243 -6.650 -3.542 1.00 0.00 C ATOM 265 CG ASN A 678 -8.948 -6.389 -4.859 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.290 -5.250 -5.178 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.173 -7.447 -5.630 1.00 0.00 N ATOM 0 H ASN A 678 -6.276 -4.561 -4.802 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.696 -4.616 -3.095 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.758 -7.625 -3.580 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.980 -6.692 -2.740 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.647 -7.333 -6.526 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -8.872 -8.373 -5.326 1.00 0.00 H new ATOM 274 N THR A 679 -5.232 -5.538 -1.791 1.00 0.00 N ATOM 275 CA THR A 679 -4.454 -5.815 -0.589 1.00 0.00 C ATOM 276 C THR A 679 -3.981 -4.526 0.078 1.00 0.00 C ATOM 277 O THR A 679 -4.359 -4.226 1.210 1.00 0.00 O ATOM 278 CB THR A 679 -3.249 -6.695 -0.929 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.598 -7.672 -1.892 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.677 -7.417 0.272 1.00 0.00 C ATOM 0 H THR A 679 -4.723 -5.034 -2.517 1.00 0.00 H new ATOM 0 HA THR A 679 -5.102 -6.343 0.111 1.00 0.00 H new ATOM 0 HB THR A 679 -2.493 -6.012 -1.316 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.611 -7.264 -2.783 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.826 -8.023 -0.039 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.352 -6.688 1.014 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.441 -8.061 0.707 1.00 0.00 H new ATOM 288 N ALA A 680 -3.148 -3.768 -0.630 1.00 0.00 N ATOM 289 CA ALA A 680 -2.618 -2.511 -0.108 1.00 0.00 C ATOM 290 C ALA A 680 -3.728 -1.632 0.460 1.00 0.00 C ATOM 291 O ALA A 680 -4.816 -1.545 -0.108 1.00 0.00 O ATOM 292 CB ALA A 680 -1.855 -1.769 -1.196 1.00 0.00 C ATOM 0 H ALA A 680 -2.825 -4.003 -1.569 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.933 -2.747 0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.465 -0.834 -0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.028 -2.386 -1.546 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.525 -1.555 -2.029 1.00 0.00 H new ATOM 298 N ARG A 681 -3.445 -0.983 1.585 1.00 0.00 N ATOM 299 CA ARG A 681 -4.420 -0.111 2.231 1.00 0.00 C ATOM 300 C ARG A 681 -3.823 1.265 2.506 1.00 0.00 C ATOM 301 O ARG A 681 -2.650 1.384 2.860 1.00 0.00 O ATOM 302 CB ARG A 681 -4.908 -0.741 3.538 1.00 0.00 C ATOM 303 CG ARG A 681 -6.414 -0.648 3.731 1.00 0.00 C ATOM 304 CD ARG A 681 -7.016 -1.996 4.093 1.00 0.00 C ATOM 305 NE ARG A 681 -8.407 -2.109 3.663 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.416 -1.459 4.238 1.00 0.00 C ATOM 307 NH1 ARG A 681 -9.193 -0.648 5.266 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.652 -1.618 3.785 1.00 0.00 N ATOM 0 H ARG A 681 -2.549 -1.044 2.068 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.267 0.011 1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.611 -1.790 3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.411 -0.251 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.637 0.074 4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.876 -0.276 2.817 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.429 -2.790 3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.957 -2.141 5.172 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.618 -2.722 2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -8.244 -0.521 5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -9.970 -0.152 5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.830 -2.239 2.995 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.425 -1.120 4.226 1.00 0.00 H new ATOM 322 N TYR A 682 -4.637 2.304 2.342 1.00 0.00 N ATOM 323 CA TYR A 682 -4.188 3.672 2.574 1.00 0.00 C ATOM 324 C TYR A 682 -5.337 4.543 3.071 1.00 0.00 C ATOM 325 O TYR A 682 -6.496 4.127 3.064 1.00 0.00 O ATOM 326 CB TYR A 682 -3.600 4.264 1.291 1.00 0.00 C ATOM 327 CG TYR A 682 -2.508 3.417 0.678 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.211 3.455 1.176 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.773 2.582 -0.399 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.210 2.683 0.617 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.778 1.807 -0.963 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.499 1.861 -0.451 1.00 0.00 C ATOM 333 OH TYR A 682 0.496 1.091 -1.010 1.00 0.00 O ATOM 0 H TYR A 682 -5.611 2.224 2.049 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.414 3.649 3.341 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.399 4.395 0.562 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.201 5.255 1.508 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -0.982 4.098 2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.774 2.538 -0.803 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.793 2.724 1.015 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.001 1.162 -1.800 1.00 0.00 H new ATOM 0 HH TYR A 682 0.127 0.568 -1.752 1.00 0.00 H new ATOM 343 N CYS A 683 -5.004 5.755 3.502 1.00 0.00 N ATOM 344 CA CYS A 683 -6.003 6.692 4.003 1.00 0.00 C ATOM 345 C CYS A 683 -6.452 7.666 2.913 1.00 0.00 C ATOM 346 O CYS A 683 -7.475 8.336 3.055 1.00 0.00 O ATOM 347 CB CYS A 683 -5.452 7.467 5.201 1.00 0.00 C ATOM 348 SG CYS A 683 -4.197 8.695 4.775 1.00 0.00 S ATOM 0 H CYS A 683 -4.049 6.112 3.514 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.871 6.113 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.278 7.968 5.706 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.025 6.760 5.912 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.218 8.628 5.627 1.00 0.00 H new ATOM 353 N GLY A 684 -5.684 7.745 1.829 1.00 0.00 N ATOM 354 CA GLY A 684 -6.030 8.646 0.745 1.00 0.00 C ATOM 355 C GLY A 684 -5.260 8.357 -0.530 1.00 0.00 C ATOM 356 O GLY A 684 -4.456 7.426 -0.582 1.00 0.00 O ATOM 0 H GLY A 684 -4.832 7.203 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.099 8.571 0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.836 9.672 1.056 1.00 0.00 H new ATOM 360 N SER A 685 -5.513 9.157 -1.561 1.00 0.00 N ATOM 361 CA SER A 685 -4.847 8.988 -2.848 1.00 0.00 C ATOM 362 C SER A 685 -3.361 9.323 -2.755 1.00 0.00 C ATOM 363 O SER A 685 -2.526 8.643 -3.355 1.00 0.00 O ATOM 364 CB SER A 685 -5.512 9.868 -3.909 1.00 0.00 C ATOM 365 OG SER A 685 -5.542 11.225 -3.500 1.00 0.00 O ATOM 0 H SER A 685 -6.177 9.931 -1.530 1.00 0.00 H new ATOM 0 HA SER A 685 -4.942 7.941 -3.135 1.00 0.00 H new ATOM 0 HB2 SER A 685 -4.970 9.781 -4.851 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.528 9.518 -4.092 1.00 0.00 H new ATOM 0 HG SER A 685 -5.970 11.767 -4.195 1.00 0.00 H new ATOM 371 N PHE A 686 -3.032 10.373 -2.008 1.00 0.00 N ATOM 372 CA PHE A 686 -1.641 10.788 -1.854 1.00 0.00 C ATOM 373 C PHE A 686 -0.812 9.681 -1.212 1.00 0.00 C ATOM 374 O PHE A 686 0.281 9.362 -1.679 1.00 0.00 O ATOM 375 CB PHE A 686 -1.554 12.066 -1.014 1.00 0.00 C ATOM 376 CG PHE A 686 -2.109 11.921 0.375 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.467 12.065 0.612 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.271 11.644 1.444 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.979 11.935 1.890 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.778 11.514 2.723 1.00 0.00 C ATOM 381 CZ PHE A 686 -3.134 11.659 2.947 1.00 0.00 C ATOM 0 H PHE A 686 -3.705 10.949 -1.503 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.236 10.990 -2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.511 12.375 -0.947 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.091 12.864 -1.528 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.133 12.281 -0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.210 11.529 1.275 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -5.039 12.049 2.061 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -1.114 11.299 3.548 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.532 11.557 3.946 1.00 0.00 H new ATOM 391 N CYS A 687 -1.339 9.098 -0.142 1.00 0.00 N ATOM 392 CA CYS A 687 -0.647 8.026 0.561 1.00 0.00 C ATOM 393 C CYS A 687 -0.435 6.824 -0.351 1.00 0.00 C ATOM 394 O CYS A 687 0.614 6.182 -0.315 1.00 0.00 O ATOM 395 CB CYS A 687 -1.432 7.605 1.803 1.00 0.00 C ATOM 396 SG CYS A 687 -0.984 8.519 3.296 1.00 0.00 S ATOM 0 H CYS A 687 -2.243 9.350 0.257 1.00 0.00 H new ATOM 0 HA CYS A 687 0.328 8.403 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.496 7.740 1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.273 6.541 1.978 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.641 9.640 3.332 1.00 0.00 H new ATOM 401 N GLN A 688 -1.434 6.531 -1.176 1.00 0.00 N ATOM 402 CA GLN A 688 -1.349 5.412 -2.105 1.00 0.00 C ATOM 403 C GLN A 688 -0.339 5.711 -3.207 1.00 0.00 C ATOM 404 O GLN A 688 0.350 4.814 -3.690 1.00 0.00 O ATOM 405 CB GLN A 688 -2.721 5.121 -2.717 1.00 0.00 C ATOM 406 CG GLN A 688 -2.750 3.869 -3.578 1.00 0.00 C ATOM 407 CD GLN A 688 -4.124 3.231 -3.634 1.00 0.00 C ATOM 408 OE1 GLN A 688 -5.013 3.574 -2.856 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.305 2.295 -4.560 1.00 0.00 N ATOM 0 H GLN A 688 -2.310 7.052 -1.220 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.017 4.532 -1.554 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.453 5.018 -1.916 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -3.028 5.975 -3.321 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.429 4.120 -4.589 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.034 3.147 -3.186 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.540 2.041 -5.185 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.209 1.830 -4.646 1.00 0.00 H new ATOM 418 N HIS A 689 -0.256 6.980 -3.598 1.00 0.00 N ATOM 419 CA HIS A 689 0.673 7.401 -4.642 1.00 0.00 C ATOM 420 C HIS A 689 2.112 7.365 -4.138 1.00 0.00 C ATOM 421 O HIS A 689 3.024 6.963 -4.861 1.00 0.00 O ATOM 422 CB HIS A 689 0.324 8.810 -5.126 1.00 0.00 C ATOM 423 CG HIS A 689 -0.511 8.825 -6.369 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.823 8.399 -6.400 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.216 9.220 -7.630 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.298 8.530 -7.626 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.343 9.027 -8.392 1.00 0.00 N ATOM 0 H HIS A 689 -0.821 7.734 -3.207 1.00 0.00 H new ATOM 0 HA HIS A 689 0.583 6.705 -5.476 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.209 9.336 -4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.246 9.361 -5.311 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -2.345 8.039 -5.601 1.00 0.00 H new ATOM 0 HD2 HIS A 689 0.729 9.614 -7.973 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.297 8.274 -7.947 1.00 0.00 H new ATOM 436 N LYS A 690 2.311 7.784 -2.891 1.00 0.00 N ATOM 437 CA LYS A 690 3.640 7.796 -2.292 1.00 0.00 C ATOM 438 C LYS A 690 4.182 6.378 -2.161 1.00 0.00 C ATOM 439 O LYS A 690 5.351 6.119 -2.445 1.00 0.00 O ATOM 440 CB LYS A 690 3.599 8.471 -0.920 1.00 0.00 C ATOM 441 CG LYS A 690 3.418 9.977 -0.989 1.00 0.00 C ATOM 442 CD LYS A 690 3.584 10.625 0.378 1.00 0.00 C ATOM 443 CE LYS A 690 2.418 11.542 0.705 1.00 0.00 C ATOM 444 NZ LYS A 690 2.519 12.847 -0.006 1.00 0.00 N ATOM 0 H LYS A 690 1.569 8.119 -2.277 1.00 0.00 H new ATOM 0 HA LYS A 690 4.304 8.363 -2.944 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.784 8.042 -0.337 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.523 8.249 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.144 10.400 -1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.428 10.207 -1.384 1.00 0.00 H new ATOM 0 HD2 LYS A 690 3.665 9.851 1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 690 4.513 11.194 0.402 1.00 0.00 H new ATOM 0 HE2 LYS A 690 1.483 11.052 0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.384 11.717 1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 1.704 13.443 0.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.398 13.327 0.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 2.525 12.683 -1.033 1.00 0.00 H new ATOM 458 N ASP A 691 3.321 5.463 -1.733 1.00 0.00 N ATOM 459 CA ASP A 691 3.705 4.067 -1.566 1.00 0.00 C ATOM 460 C ASP A 691 3.543 3.295 -2.875 1.00 0.00 C ATOM 461 O ASP A 691 4.094 2.208 -3.037 1.00 0.00 O ATOM 462 CB ASP A 691 2.866 3.412 -0.467 1.00 0.00 C ATOM 463 CG ASP A 691 3.436 3.655 0.916 1.00 0.00 C ATOM 464 OD1 ASP A 691 4.650 3.932 1.018 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.669 3.568 1.898 1.00 0.00 O ATOM 0 H ASP A 691 2.350 5.663 -1.495 1.00 0.00 H new ATOM 0 HA ASP A 691 4.756 4.039 -1.277 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.848 3.799 -0.511 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.807 2.339 -0.649 1.00 0.00 H new ATOM 470 N TRP A 692 2.772 3.859 -3.801 1.00 0.00 N ATOM 471 CA TRP A 692 2.522 3.224 -5.091 1.00 0.00 C ATOM 472 C TRP A 692 3.824 2.842 -5.796 1.00 0.00 C ATOM 473 O TRP A 692 3.941 1.737 -6.327 1.00 0.00 O ATOM 474 CB TRP A 692 1.681 4.166 -5.968 1.00 0.00 C ATOM 475 CG TRP A 692 1.930 4.039 -7.443 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.194 5.059 -8.309 1.00 0.00 C ATOM 477 CD2 TRP A 692 1.934 2.837 -8.225 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.364 4.569 -9.580 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.209 3.208 -9.557 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.732 1.486 -7.930 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.289 2.275 -10.588 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.811 0.562 -8.954 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.087 0.960 -10.270 1.00 0.00 C ATOM 0 H TRP A 692 2.308 4.759 -3.680 1.00 0.00 H new ATOM 0 HA TRP A 692 1.971 2.299 -4.920 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.626 3.975 -5.774 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.880 5.195 -5.667 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.260 6.101 -8.035 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.572 5.128 -10.408 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.518 1.170 -6.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.503 2.579 -11.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.658 -0.485 -8.737 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.141 0.213 -11.048 1.00 0.00 H new ATOM 494 N GLU A 693 4.798 3.748 -5.810 1.00 0.00 N ATOM 495 CA GLU A 693 6.070 3.464 -6.471 1.00 0.00 C ATOM 496 C GLU A 693 6.712 2.206 -5.894 1.00 0.00 C ATOM 497 O GLU A 693 7.122 1.314 -6.634 1.00 0.00 O ATOM 498 CB GLU A 693 7.022 4.652 -6.322 1.00 0.00 C ATOM 499 CG GLU A 693 8.129 4.679 -7.363 1.00 0.00 C ATOM 500 CD GLU A 693 7.678 5.285 -8.677 1.00 0.00 C ATOM 501 OE1 GLU A 693 6.823 6.195 -8.650 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.179 4.848 -9.735 1.00 0.00 O ATOM 0 H GLU A 693 4.735 4.670 -5.379 1.00 0.00 H new ATOM 0 HA GLU A 693 5.873 3.297 -7.530 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.449 5.577 -6.389 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.470 4.626 -5.328 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.974 5.249 -6.975 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.483 3.663 -7.538 1.00 0.00 H new ATOM 509 N LYS A 694 6.765 2.124 -4.569 1.00 0.00 N ATOM 510 CA LYS A 694 7.318 0.955 -3.892 1.00 0.00 C ATOM 511 C LYS A 694 6.380 -0.238 -4.037 1.00 0.00 C ATOM 512 O LYS A 694 6.820 -1.384 -4.141 1.00 0.00 O ATOM 513 CB LYS A 694 7.571 1.258 -2.412 1.00 0.00 C ATOM 514 CG LYS A 694 6.307 1.561 -1.624 1.00 0.00 C ATOM 515 CD LYS A 694 6.550 1.469 -0.126 1.00 0.00 C ATOM 516 CE LYS A 694 6.028 0.159 0.443 1.00 0.00 C ATOM 517 NZ LYS A 694 6.422 -0.025 1.867 1.00 0.00 N ATOM 0 H LYS A 694 6.431 2.855 -3.941 1.00 0.00 H new ATOM 0 HA LYS A 694 8.271 0.707 -4.360 1.00 0.00 H new ATOM 0 HB2 LYS A 694 8.076 0.406 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 694 8.249 2.108 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 694 5.951 2.560 -1.875 1.00 0.00 H new ATOM 0 HG3 LYS A 694 5.522 0.861 -1.910 1.00 0.00 H new ATOM 0 HD2 LYS A 694 7.618 1.555 0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 694 6.062 2.305 0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 694 4.941 0.135 0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 694 6.410 -0.672 -0.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 6.047 -0.930 2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 7.459 -0.028 1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 6.036 0.754 2.438 1.00 0.00 H new ATOM 531 N HIS A 695 5.083 0.045 -4.013 1.00 0.00 N ATOM 532 CA HIS A 695 4.054 -0.984 -4.110 1.00 0.00 C ATOM 533 C HIS A 695 4.160 -1.792 -5.401 1.00 0.00 C ATOM 534 O HIS A 695 3.809 -2.972 -5.430 1.00 0.00 O ATOM 535 CB HIS A 695 2.671 -0.343 -4.012 1.00 0.00 C ATOM 536 CG HIS A 695 1.564 -1.332 -3.831 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.628 -2.410 -2.978 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.341 -1.389 -4.415 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.469 -3.076 -3.070 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.347 -2.496 -3.928 1.00 0.00 N ATOM 0 H HIS A 695 4.715 0.992 -3.926 1.00 0.00 H new ATOM 0 HA HIS A 695 4.205 -1.675 -3.281 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.662 0.356 -3.176 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.484 0.238 -4.915 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.417 -2.658 -2.382 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.038 -0.687 -5.142 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.234 -3.971 -2.514 1.00 0.00 H new ATOM 548 N HIS A 696 4.631 -1.157 -6.470 1.00 0.00 N ATOM 549 CA HIS A 696 4.763 -1.829 -7.759 1.00 0.00 C ATOM 550 C HIS A 696 5.736 -3.010 -7.689 1.00 0.00 C ATOM 551 O HIS A 696 5.813 -3.810 -8.621 1.00 0.00 O ATOM 552 CB HIS A 696 5.207 -0.831 -8.838 1.00 0.00 C ATOM 553 CG HIS A 696 6.694 -0.676 -8.964 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.560 -0.811 -7.900 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.466 -0.394 -10.041 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.800 -0.619 -8.315 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.770 -0.365 -9.610 1.00 0.00 N ATOM 0 H HIS A 696 4.927 -0.181 -6.470 1.00 0.00 H new ATOM 0 HA HIS A 696 3.784 -2.228 -8.024 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.804 -1.151 -9.799 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.770 0.143 -8.617 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.121 -0.224 -11.050 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.686 -0.662 -7.700 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.584 -0.177 -10.196 1.00 0.00 H new ATOM 566 N HIS A 697 6.472 -3.124 -6.585 1.00 0.00 N ATOM 567 CA HIS A 697 7.422 -4.216 -6.415 1.00 0.00 C ATOM 568 C HIS A 697 6.698 -5.528 -6.130 1.00 0.00 C ATOM 569 O HIS A 697 7.079 -6.581 -6.643 1.00 0.00 O ATOM 570 CB HIS A 697 8.396 -3.901 -5.277 1.00 0.00 C ATOM 571 CG HIS A 697 9.614 -3.154 -5.723 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.618 -3.729 -6.473 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.989 -1.868 -5.520 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.557 -2.831 -6.712 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.199 -1.694 -6.144 1.00 0.00 N ATOM 0 H HIS A 697 6.428 -2.475 -5.799 1.00 0.00 H new ATOM 0 HA HIS A 697 7.982 -4.324 -7.344 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.878 -3.315 -4.518 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.704 -4.834 -4.805 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.438 -1.119 -4.970 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.463 -2.998 -7.276 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.735 -0.827 -6.166 1.00 0.00 H new ATOM 584 N ILE A 698 5.658 -5.462 -5.303 1.00 0.00 N ATOM 585 CA ILE A 698 4.891 -6.651 -4.946 1.00 0.00 C ATOM 586 C ILE A 698 3.521 -6.672 -5.624 1.00 0.00 C ATOM 587 O ILE A 698 2.748 -7.611 -5.438 1.00 0.00 O ATOM 588 CB ILE A 698 4.692 -6.750 -3.420 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.912 -5.538 -2.901 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.036 -6.864 -2.716 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.498 -5.868 -2.473 1.00 0.00 C ATOM 0 H ILE A 698 5.328 -4.600 -4.869 1.00 0.00 H new ATOM 0 HA ILE A 698 5.470 -7.506 -5.296 1.00 0.00 H new ATOM 0 HB ILE A 698 4.113 -7.648 -3.204 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.448 -5.106 -2.056 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.879 -4.776 -3.680 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.878 -6.933 -1.640 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.555 -7.757 -3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.639 -5.984 -2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.005 -4.963 -2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 698 1.946 -6.272 -3.322 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.523 -6.607 -1.672 1.00 0.00 H new ATOM 603 N CYS A 699 3.219 -5.638 -6.407 1.00 0.00 N ATOM 604 CA CYS A 699 1.937 -5.557 -7.098 1.00 0.00 C ATOM 605 C CYS A 699 2.083 -5.940 -8.567 1.00 0.00 C ATOM 606 O CYS A 699 3.129 -5.715 -9.177 1.00 0.00 O ATOM 607 CB CYS A 699 1.359 -4.145 -6.983 1.00 0.00 C ATOM 608 SG CYS A 699 -0.437 -4.066 -7.179 1.00 0.00 S ATOM 0 H CYS A 699 3.842 -4.849 -6.577 1.00 0.00 H new ATOM 0 HA CYS A 699 1.254 -6.262 -6.624 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.626 -3.732 -6.010 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.825 -3.511 -7.737 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.010 -4.337 -6.044 1.00 0.00 H new