USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 340 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 NoAdj-H: A 695 HIS HE2 : A 695 HIS NE2 : A 902 ZNZN :(H bumps) USER MOD Set 1.1: A 696 HIS : no HD1:sc= -3.19! C(o=-3.4!,f=-6.5!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.261 X(o=-3.4,f=-3.6) USER MOD Single : A 659 SER OG : rot 46:sc= 0.42 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 662 SER OG : rot -54:sc= 0.62 USER MOD Single : A 665 ASN : amide:sc= 0.0709 X(o=0.071,f=0) USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 170:sc= -1.24 USER MOD Single : A 673 THR OG1 : rot 180:sc= 0.017 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 679 THR OG1 : rot 61:sc= 0.332 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.423 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0778 USER MOD Single : A 688 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 689 HIS : no HD1:sc= -0.509 X(o=-0.51,f=-0.19) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 LYS NZ :NH3+ -171:sc= -1.32 (180deg=-1.55) USER MOD Single : A 701 GLN : amide:sc= -0.0883 K(o=-0.088,f=-1.9!) USER MOD Single : A 702 THR OG1 : rot 180:sc= 0 USER MOD Single : A 704 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 706 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 707 GLN : amide:sc= -0.0749 X(o=-0.075,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 -7.733 -10.501 14.199 1.00 0.00 N ATOM 2 CA ASP A 658 -6.678 -9.494 14.227 1.00 0.00 C ATOM 3 C ASP A 658 -6.491 -8.864 12.852 1.00 0.00 C ATOM 4 O ASP A 658 -5.793 -9.410 11.997 1.00 0.00 O ATOM 5 CB ASP A 658 -5.363 -10.118 14.700 1.00 0.00 C ATOM 6 CG ASP A 658 -4.922 -11.271 13.822 1.00 0.00 C ATOM 7 OD1 ASP A 658 -5.756 -12.159 13.545 1.00 0.00 O ATOM 8 OD2 ASP A 658 -3.743 -11.288 13.410 1.00 0.00 O ATOM 0 HA ASP A 658 -6.973 -8.712 14.926 1.00 0.00 H new ATOM 0 HB2 ASP A 658 -4.585 -9.355 14.711 1.00 0.00 H new ATOM 0 HB3 ASP A 658 -5.479 -10.469 15.725 1.00 0.00 H new ATOM 13 N SER A 659 -7.119 -7.710 12.645 1.00 0.00 N ATOM 14 CA SER A 659 -7.021 -7.005 11.372 1.00 0.00 C ATOM 15 C SER A 659 -6.709 -5.528 11.591 1.00 0.00 C ATOM 16 O SER A 659 -7.608 -4.724 11.837 1.00 0.00 O ATOM 17 CB SER A 659 -8.322 -7.152 10.583 1.00 0.00 C ATOM 18 OG SER A 659 -9.441 -6.780 11.368 1.00 0.00 O ATOM 0 H SER A 659 -7.700 -7.244 13.342 1.00 0.00 H new ATOM 0 HA SER A 659 -6.206 -7.449 10.801 1.00 0.00 H new ATOM 0 HB2 SER A 659 -8.280 -6.532 9.688 1.00 0.00 H new ATOM 0 HB3 SER A 659 -8.434 -8.184 10.251 1.00 0.00 H new ATOM 0 HG SER A 659 -9.250 -5.938 11.832 1.00 0.00 H new ATOM 24 N SER A 660 -5.431 -5.178 11.499 1.00 0.00 N ATOM 25 CA SER A 660 -5.001 -3.797 11.686 1.00 0.00 C ATOM 26 C SER A 660 -5.373 -2.945 10.477 1.00 0.00 C ATOM 27 O SER A 660 -4.752 -3.045 9.419 1.00 0.00 O ATOM 28 CB SER A 660 -3.490 -3.739 11.921 1.00 0.00 C ATOM 29 OG SER A 660 -3.107 -2.488 12.465 1.00 0.00 O ATOM 0 H SER A 660 -4.675 -5.831 11.296 1.00 0.00 H new ATOM 0 HA SER A 660 -5.513 -3.397 12.561 1.00 0.00 H new ATOM 0 HB2 SER A 660 -3.193 -4.540 12.598 1.00 0.00 H new ATOM 0 HB3 SER A 660 -2.966 -3.906 10.980 1.00 0.00 H new ATOM 0 HG SER A 660 -2.138 -2.476 12.608 1.00 0.00 H new ATOM 35 N GLU A 661 -6.392 -2.107 10.641 1.00 0.00 N ATOM 36 CA GLU A 661 -6.847 -1.237 9.563 1.00 0.00 C ATOM 37 C GLU A 661 -6.131 0.109 9.607 1.00 0.00 C ATOM 38 O GLU A 661 -6.766 1.164 9.582 1.00 0.00 O ATOM 39 CB GLU A 661 -8.361 -1.030 9.653 1.00 0.00 C ATOM 40 CG GLU A 661 -9.168 -2.205 9.126 1.00 0.00 C ATOM 41 CD GLU A 661 -10.625 -2.147 9.544 1.00 0.00 C ATOM 42 OE1 GLU A 661 -10.903 -1.644 10.653 1.00 0.00 O ATOM 43 OE2 GLU A 661 -11.486 -2.604 8.764 1.00 0.00 O ATOM 0 H GLU A 661 -6.918 -2.012 11.510 1.00 0.00 H new ATOM 0 HA GLU A 661 -6.609 -1.720 8.615 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -8.634 -0.850 10.693 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.631 -0.134 9.093 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -9.107 -2.224 8.038 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -8.727 -3.134 9.487 1.00 0.00 H new ATOM 50 N SER A 662 -4.805 0.066 9.673 1.00 0.00 N ATOM 51 CA SER A 662 -4.001 1.282 9.719 1.00 0.00 C ATOM 52 C SER A 662 -3.372 1.571 8.359 1.00 0.00 C ATOM 53 O SER A 662 -3.154 0.658 7.562 1.00 0.00 O ATOM 54 CB SER A 662 -2.909 1.157 10.783 1.00 0.00 C ATOM 55 OG SER A 662 -3.353 1.656 12.032 1.00 0.00 O ATOM 0 H SER A 662 -4.264 -0.798 9.696 1.00 0.00 H new ATOM 0 HA SER A 662 -4.658 2.112 9.979 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.618 0.112 10.888 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.022 1.704 10.464 1.00 0.00 H new ATOM 0 HG SER A 662 -3.684 2.571 11.919 1.00 0.00 H new ATOM 61 N CYS A 663 -3.082 2.841 8.098 1.00 0.00 N ATOM 62 CA CYS A 663 -2.478 3.244 6.833 1.00 0.00 C ATOM 63 C CYS A 663 -1.034 2.757 6.741 1.00 0.00 C ATOM 64 O CYS A 663 -0.240 2.957 7.660 1.00 0.00 O ATOM 65 CB CYS A 663 -2.526 4.766 6.690 1.00 0.00 C ATOM 66 SG CYS A 663 -2.051 5.377 5.055 1.00 0.00 S ATOM 0 H CYS A 663 -3.255 3.609 8.746 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.047 2.789 6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.537 5.108 6.913 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.867 5.210 7.436 1.00 0.00 H new ATOM 71 N TRP A 664 -0.708 2.108 5.627 1.00 0.00 N ATOM 72 CA TRP A 664 0.635 1.578 5.409 1.00 0.00 C ATOM 73 C TRP A 664 1.708 2.657 5.565 1.00 0.00 C ATOM 74 O TRP A 664 2.881 2.344 5.762 1.00 0.00 O ATOM 75 CB TRP A 664 0.733 0.944 4.018 1.00 0.00 C ATOM 76 CG TRP A 664 -0.050 -0.326 3.892 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.219 -0.630 4.528 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.277 -1.465 3.087 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.640 -1.887 4.168 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.738 -2.421 3.283 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.329 -1.769 2.217 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.730 -3.658 2.643 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.335 -2.996 1.583 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.312 -3.928 1.798 1.00 0.00 C ATOM 0 H TRP A 664 -1.357 1.936 4.859 1.00 0.00 H new ATOM 0 HA TRP A 664 0.814 0.819 6.171 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.378 1.658 3.275 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.780 0.742 3.791 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.738 0.023 5.214 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.485 -2.348 4.504 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.122 -1.057 2.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.518 -4.378 2.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.143 -3.241 0.909 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.346 -4.879 1.287 1.00 0.00 H new ATOM 95 N ASN A 665 1.309 3.924 5.473 1.00 0.00 N ATOM 96 CA ASN A 665 2.248 5.034 5.601 1.00 0.00 C ATOM 97 C ASN A 665 1.980 5.836 6.875 1.00 0.00 C ATOM 98 O ASN A 665 2.845 5.952 7.743 1.00 0.00 O ATOM 99 CB ASN A 665 2.151 5.940 4.368 1.00 0.00 C ATOM 100 CG ASN A 665 2.803 7.295 4.573 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.021 7.434 4.471 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.988 8.302 4.866 1.00 0.00 N ATOM 0 H ASN A 665 0.342 4.206 5.310 1.00 0.00 H new ATOM 0 HA ASN A 665 3.257 4.628 5.668 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.621 5.442 3.520 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.101 6.083 4.111 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.366 9.237 5.017 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.984 8.140 4.940 1.00 0.00 H new ATOM 109 N CYS A 666 0.788 6.418 6.959 1.00 0.00 N ATOM 110 CA CYS A 666 0.415 7.250 8.101 1.00 0.00 C ATOM 111 C CYS A 666 0.634 6.551 9.438 1.00 0.00 C ATOM 112 O CYS A 666 1.131 7.166 10.382 1.00 0.00 O ATOM 113 CB CYS A 666 -1.041 7.698 7.986 1.00 0.00 C ATOM 114 SG CYS A 666 -1.323 8.945 6.712 1.00 0.00 S ATOM 0 H CYS A 666 0.061 6.329 6.249 1.00 0.00 H new ATOM 0 HA CYS A 666 1.071 8.120 8.077 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.663 6.828 7.774 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.366 8.095 8.948 1.00 0.00 H new ATOM 119 N GLY A 667 0.260 5.278 9.531 1.00 0.00 N ATOM 120 CA GLY A 667 0.430 4.557 10.778 1.00 0.00 C ATOM 121 C GLY A 667 -0.709 4.803 11.753 1.00 0.00 C ATOM 122 O GLY A 667 -0.731 4.231 12.843 1.00 0.00 O ATOM 0 H GLY A 667 -0.154 4.738 8.772 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.501 3.489 10.570 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.371 4.855 11.241 1.00 0.00 H new ATOM 126 N ARG A 668 -1.656 5.654 11.363 1.00 0.00 N ATOM 127 CA ARG A 668 -2.797 5.969 12.214 1.00 0.00 C ATOM 128 C ARG A 668 -4.027 5.168 11.803 1.00 0.00 C ATOM 129 O ARG A 668 -4.468 4.274 12.525 1.00 0.00 O ATOM 130 CB ARG A 668 -3.106 7.467 12.157 1.00 0.00 C ATOM 131 CG ARG A 668 -3.498 8.057 13.501 1.00 0.00 C ATOM 132 CD ARG A 668 -4.997 7.961 13.736 1.00 0.00 C ATOM 133 NE ARG A 668 -5.457 8.918 14.740 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.725 9.294 14.879 1.00 0.00 C ATOM 135 NH1 ARG A 668 -7.664 8.799 14.082 1.00 0.00 N ATOM 136 NH2 ARG A 668 -7.057 10.170 15.818 1.00 0.00 N ATOM 0 H ARG A 668 -1.654 6.136 10.464 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.537 5.697 13.237 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.232 7.996 11.778 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.914 7.636 11.445 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.970 7.533 14.298 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.188 9.101 13.546 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.523 8.139 12.798 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.250 6.950 14.056 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.765 9.321 15.371 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -7.415 8.126 13.357 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -8.635 9.092 14.194 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.340 10.555 16.433 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -8.029 10.459 15.925 1.00 0.00 H new ATOM 150 N LYS A 669 -4.576 5.495 10.641 1.00 0.00 N ATOM 151 CA LYS A 669 -5.760 4.809 10.133 1.00 0.00 C ATOM 152 C LYS A 669 -5.818 4.866 8.609 1.00 0.00 C ATOM 153 O LYS A 669 -5.423 5.859 7.997 1.00 0.00 O ATOM 154 CB LYS A 669 -7.025 5.430 10.726 1.00 0.00 C ATOM 155 CG LYS A 669 -8.306 4.737 10.290 1.00 0.00 C ATOM 156 CD LYS A 669 -8.621 3.540 11.174 1.00 0.00 C ATOM 157 CE LYS A 669 -10.111 3.435 11.460 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.378 3.024 12.867 1.00 0.00 N ATOM 0 H LYS A 669 -4.221 6.231 10.031 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.698 3.763 10.434 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.958 5.401 11.814 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.074 6.480 10.438 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.134 5.445 10.326 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.210 4.411 9.254 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.278 2.627 10.688 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.074 3.626 12.113 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.587 4.396 11.266 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.562 2.713 10.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.405 2.964 13.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -9.946 2.095 13.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -9.970 3.726 13.517 1.00 0.00 H new ATOM 172 N ALA A 670 -6.317 3.792 8.003 1.00 0.00 N ATOM 173 CA ALA A 670 -6.433 3.712 6.552 1.00 0.00 C ATOM 174 C ALA A 670 -7.877 3.957 6.108 1.00 0.00 C ATOM 175 O ALA A 670 -8.624 4.667 6.782 1.00 0.00 O ATOM 176 CB ALA A 670 -5.934 2.357 6.065 1.00 0.00 C ATOM 0 H ALA A 670 -6.648 2.963 8.497 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.814 4.491 6.107 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.024 2.305 4.980 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.889 2.230 6.349 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.531 1.565 6.517 1.00 0.00 H new ATOM 182 N SER A 671 -8.270 3.365 4.978 1.00 0.00 N ATOM 183 CA SER A 671 -9.626 3.521 4.456 1.00 0.00 C ATOM 184 C SER A 671 -9.735 2.940 3.050 1.00 0.00 C ATOM 185 O SER A 671 -10.578 2.083 2.783 1.00 0.00 O ATOM 186 CB SER A 671 -10.036 4.998 4.436 1.00 0.00 C ATOM 187 OG SER A 671 -9.006 5.806 3.894 1.00 0.00 O ATOM 0 H SER A 671 -7.666 2.773 4.408 1.00 0.00 H new ATOM 0 HA SER A 671 -10.300 2.976 5.117 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.945 5.118 3.847 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.267 5.328 5.449 1.00 0.00 H new ATOM 0 HG SER A 671 -9.347 6.712 3.743 1.00 0.00 H new ATOM 193 N GLU A 672 -8.878 3.417 2.153 1.00 0.00 N ATOM 194 CA GLU A 672 -8.880 2.947 0.771 1.00 0.00 C ATOM 195 C GLU A 672 -8.010 1.704 0.615 1.00 0.00 C ATOM 196 O GLU A 672 -7.067 1.492 1.377 1.00 0.00 O ATOM 197 CB GLU A 672 -8.384 4.052 -0.165 1.00 0.00 C ATOM 198 CG GLU A 672 -9.083 5.386 0.045 1.00 0.00 C ATOM 199 CD GLU A 672 -9.295 6.143 -1.251 1.00 0.00 C ATOM 200 OE1 GLU A 672 -8.331 6.251 -2.040 1.00 0.00 O ATOM 201 OE2 GLU A 672 -10.423 6.627 -1.479 1.00 0.00 O ATOM 0 H GLU A 672 -8.175 4.127 2.357 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.904 2.685 0.505 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.312 4.186 -0.020 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.528 3.734 -1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.047 5.215 0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.493 5.998 0.727 1.00 0.00 H new ATOM 208 N THR A 673 -8.343 0.882 -0.375 1.00 0.00 N ATOM 209 CA THR A 673 -7.605 -0.348 -0.636 1.00 0.00 C ATOM 210 C THR A 673 -7.231 -0.463 -2.109 1.00 0.00 C ATOM 211 O THR A 673 -8.022 -0.123 -2.988 1.00 0.00 O ATOM 212 CB THR A 673 -8.433 -1.563 -0.214 1.00 0.00 C ATOM 213 OG1 THR A 673 -9.084 -1.321 1.022 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.611 -2.824 -0.060 1.00 0.00 C ATOM 0 H THR A 673 -9.123 1.047 -1.012 1.00 0.00 H new ATOM 0 HA THR A 673 -6.686 -0.318 -0.050 1.00 0.00 H new ATOM 0 HB THR A 673 -9.153 -1.715 -1.018 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.610 -2.108 1.274 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.260 -3.647 0.241 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.135 -3.066 -1.010 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.846 -2.669 0.701 1.00 0.00 H new ATOM 222 N CYS A 674 -6.019 -0.946 -2.374 1.00 0.00 N ATOM 223 CA CYS A 674 -5.536 -1.109 -3.742 1.00 0.00 C ATOM 224 C CYS A 674 -6.567 -1.827 -4.608 1.00 0.00 C ATOM 225 O CYS A 674 -6.957 -2.957 -4.316 1.00 0.00 O ATOM 226 CB CYS A 674 -4.219 -1.886 -3.750 1.00 0.00 C ATOM 227 SG CYS A 674 -3.341 -1.835 -5.330 1.00 0.00 S ATOM 0 H CYS A 674 -5.352 -1.232 -1.657 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.370 -0.116 -4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.569 -1.486 -2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.421 -2.926 -3.492 1.00 0.00 H new ATOM 232 N SER A 675 -7.002 -1.167 -5.675 1.00 0.00 N ATOM 233 CA SER A 675 -7.983 -1.751 -6.581 1.00 0.00 C ATOM 234 C SER A 675 -7.328 -2.765 -7.518 1.00 0.00 C ATOM 235 O SER A 675 -8.013 -3.562 -8.161 1.00 0.00 O ATOM 236 CB SER A 675 -8.667 -0.654 -7.399 1.00 0.00 C ATOM 237 OG SER A 675 -10.018 -0.986 -7.669 1.00 0.00 O ATOM 0 H SER A 675 -6.692 -0.230 -5.933 1.00 0.00 H new ATOM 0 HA SER A 675 -8.730 -2.269 -5.980 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.623 0.290 -6.856 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.131 -0.508 -8.337 1.00 0.00 H new ATOM 0 HG SER A 675 -10.433 -0.268 -8.192 1.00 0.00 H new ATOM 243 N GLY A 676 -6.000 -2.725 -7.599 1.00 0.00 N ATOM 244 CA GLY A 676 -5.281 -3.638 -8.470 1.00 0.00 C ATOM 245 C GLY A 676 -4.972 -4.972 -7.815 1.00 0.00 C ATOM 246 O GLY A 676 -4.897 -5.994 -8.498 1.00 0.00 O ATOM 0 H GLY A 676 -5.410 -2.077 -7.077 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.871 -3.811 -9.370 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.348 -3.170 -8.785 1.00 0.00 H new ATOM 250 N CYS A 677 -4.787 -4.975 -6.499 1.00 0.00 N ATOM 251 CA CYS A 677 -4.478 -6.211 -5.784 1.00 0.00 C ATOM 252 C CYS A 677 -5.431 -6.449 -4.610 1.00 0.00 C ATOM 253 O CYS A 677 -5.410 -7.519 -4.000 1.00 0.00 O ATOM 254 CB CYS A 677 -3.029 -6.196 -5.293 1.00 0.00 C ATOM 255 SG CYS A 677 -2.689 -4.956 -4.023 1.00 0.00 S ATOM 0 H CYS A 677 -4.845 -4.145 -5.909 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.611 -7.033 -6.487 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.781 -7.181 -4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.371 -6.018 -6.144 1.00 0.00 H new ATOM 260 N ASN A 678 -6.266 -5.461 -4.294 1.00 0.00 N ATOM 261 CA ASN A 678 -7.220 -5.588 -3.195 1.00 0.00 C ATOM 262 C ASN A 678 -6.517 -5.926 -1.881 1.00 0.00 C ATOM 263 O ASN A 678 -7.110 -6.527 -0.987 1.00 0.00 O ATOM 264 CB ASN A 678 -8.258 -6.665 -3.518 1.00 0.00 C ATOM 265 CG ASN A 678 -8.923 -6.444 -4.862 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.043 -7.367 -5.667 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.357 -5.214 -5.111 1.00 0.00 N ATOM 0 H ASN A 678 -6.301 -4.566 -4.782 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.719 -4.626 -3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.777 -7.643 -3.511 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -9.019 -6.678 -2.737 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.811 -5.004 -6.000 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -9.236 -4.480 -4.414 1.00 0.00 H new ATOM 274 N THR A 679 -5.249 -5.542 -1.773 1.00 0.00 N ATOM 275 CA THR A 679 -4.469 -5.815 -0.570 1.00 0.00 C ATOM 276 C THR A 679 -3.996 -4.523 0.091 1.00 0.00 C ATOM 277 O THR A 679 -4.381 -4.215 1.219 1.00 0.00 O ATOM 278 CB THR A 679 -3.265 -6.695 -0.907 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.680 -7.891 -1.542 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.446 -7.080 0.306 1.00 0.00 C ATOM 0 H THR A 679 -4.740 -5.042 -2.502 1.00 0.00 H new ATOM 0 HA THR A 679 -5.116 -6.341 0.132 1.00 0.00 H new ATOM 0 HB THR A 679 -2.643 -6.092 -1.568 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.137 -7.674 -2.381 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.608 -7.704 -0.004 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.068 -6.180 0.791 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.071 -7.634 1.006 1.00 0.00 H new ATOM 288 N ALA A 680 -3.156 -3.773 -0.618 1.00 0.00 N ATOM 289 CA ALA A 680 -2.623 -2.515 -0.102 1.00 0.00 C ATOM 290 C ALA A 680 -3.732 -1.632 0.465 1.00 0.00 C ATOM 291 O ALA A 680 -4.812 -1.525 -0.115 1.00 0.00 O ATOM 292 CB ALA A 680 -1.860 -1.778 -1.194 1.00 0.00 C ATOM 0 H ALA A 680 -2.829 -4.015 -1.553 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.936 -2.749 0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.468 -0.842 -0.796 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.034 -2.398 -1.543 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.531 -1.565 -2.026 1.00 0.00 H new ATOM 298 N ARG A 681 -3.455 -1.001 1.601 1.00 0.00 N ATOM 299 CA ARG A 681 -4.428 -0.127 2.248 1.00 0.00 C ATOM 300 C ARG A 681 -3.831 1.251 2.512 1.00 0.00 C ATOM 301 O ARG A 681 -2.666 1.372 2.891 1.00 0.00 O ATOM 302 CB ARG A 681 -4.906 -0.748 3.563 1.00 0.00 C ATOM 303 CG ARG A 681 -6.348 -0.409 3.906 1.00 0.00 C ATOM 304 CD ARG A 681 -7.138 -1.650 4.294 1.00 0.00 C ATOM 305 NE ARG A 681 -8.551 -1.531 3.942 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.394 -0.687 4.533 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.974 0.113 5.504 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.664 -0.644 4.151 1.00 0.00 N ATOM 0 H ARG A 681 -2.565 -1.078 2.093 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.279 -0.012 1.577 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.800 -1.831 3.503 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.259 -0.409 4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.368 0.308 4.727 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.822 0.072 3.051 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.712 -2.521 3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.044 -1.819 5.367 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.913 -2.130 3.200 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.999 0.084 5.803 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -9.626 0.757 5.952 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.993 -1.257 3.405 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.311 0.002 4.603 1.00 0.00 H new ATOM 322 N TYR A 682 -4.636 2.291 2.309 1.00 0.00 N ATOM 323 CA TYR A 682 -4.185 3.661 2.526 1.00 0.00 C ATOM 324 C TYR A 682 -5.333 4.537 3.018 1.00 0.00 C ATOM 325 O TYR A 682 -6.492 4.121 3.021 1.00 0.00 O ATOM 326 CB TYR A 682 -3.602 4.239 1.236 1.00 0.00 C ATOM 327 CG TYR A 682 -2.429 3.452 0.694 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.182 3.522 1.302 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.568 2.641 -0.424 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.106 2.806 0.810 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.498 1.921 -0.923 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.270 2.008 -0.303 1.00 0.00 C ATOM 333 OH TYR A 682 0.798 1.293 -0.796 1.00 0.00 O ATOM 0 H TYR A 682 -5.603 2.210 1.995 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.408 3.646 3.291 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.385 4.276 0.478 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.286 5.266 1.418 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.051 4.146 2.174 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.529 2.571 -0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.857 2.871 1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.624 1.294 -1.793 1.00 0.00 H new ATOM 0 HH TYR A 682 0.514 0.781 -1.582 1.00 0.00 H new ATOM 343 N CYS A 683 -4.998 5.755 3.434 1.00 0.00 N ATOM 344 CA CYS A 683 -5.996 6.696 3.929 1.00 0.00 C ATOM 345 C CYS A 683 -6.443 7.667 2.835 1.00 0.00 C ATOM 346 O CYS A 683 -7.464 8.339 2.973 1.00 0.00 O ATOM 347 CB CYS A 683 -5.444 7.475 5.126 1.00 0.00 C ATOM 348 SG CYS A 683 -4.197 8.711 4.693 1.00 0.00 S ATOM 0 H CYS A 683 -4.043 6.113 3.438 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.866 6.120 4.244 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.270 7.971 5.635 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.010 6.770 5.835 1.00 0.00 H new ATOM 353 N GLY A 684 -5.672 7.743 1.751 1.00 0.00 N ATOM 354 CA GLY A 684 -6.016 8.643 0.665 1.00 0.00 C ATOM 355 C GLY A 684 -5.250 8.349 -0.610 1.00 0.00 C ATOM 356 O GLY A 684 -4.451 7.415 -0.662 1.00 0.00 O ATOM 0 H GLY A 684 -4.820 7.200 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.085 8.571 0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.818 9.669 0.974 1.00 0.00 H new ATOM 360 N SER A 685 -5.501 9.149 -1.642 1.00 0.00 N ATOM 361 CA SER A 685 -4.836 8.977 -2.930 1.00 0.00 C ATOM 362 C SER A 685 -3.349 9.304 -2.838 1.00 0.00 C ATOM 363 O SER A 685 -2.518 8.619 -3.433 1.00 0.00 O ATOM 364 CB SER A 685 -5.499 9.859 -3.988 1.00 0.00 C ATOM 365 OG SER A 685 -6.052 11.027 -3.406 1.00 0.00 O ATOM 0 H SER A 685 -6.162 9.925 -1.611 1.00 0.00 H new ATOM 0 HA SER A 685 -4.935 7.930 -3.218 1.00 0.00 H new ATOM 0 HB2 SER A 685 -4.766 10.138 -4.744 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.282 9.296 -4.496 1.00 0.00 H new ATOM 0 HG SER A 685 -6.468 11.575 -4.104 1.00 0.00 H new ATOM 371 N PHE A 686 -3.017 10.357 -2.096 1.00 0.00 N ATOM 372 CA PHE A 686 -1.626 10.769 -1.942 1.00 0.00 C ATOM 373 C PHE A 686 -0.803 9.662 -1.293 1.00 0.00 C ATOM 374 O PHE A 686 0.289 9.334 -1.757 1.00 0.00 O ATOM 375 CB PHE A 686 -1.535 12.049 -1.107 1.00 0.00 C ATOM 376 CG PHE A 686 -2.097 11.910 0.281 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.456 12.057 0.510 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.265 11.636 1.355 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.975 11.931 1.785 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.779 11.510 2.632 1.00 0.00 C ATOM 381 CZ PHE A 686 -3.136 11.656 2.847 1.00 0.00 C ATOM 0 H PHE A 686 -3.689 10.938 -1.594 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.220 10.967 -2.934 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.490 12.353 -1.037 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.065 12.848 -1.625 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.117 12.272 -0.317 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.204 11.520 1.192 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -5.036 12.048 1.951 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -1.120 11.298 3.461 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.540 11.555 3.844 1.00 0.00 H new ATOM 391 N CYS A 687 -1.335 9.086 -0.222 1.00 0.00 N ATOM 392 CA CYS A 687 -0.650 8.012 0.487 1.00 0.00 C ATOM 393 C CYS A 687 -0.447 6.806 -0.422 1.00 0.00 C ATOM 394 O CYS A 687 0.602 6.162 -0.390 1.00 0.00 O ATOM 395 CB CYS A 687 -1.436 7.603 1.731 1.00 0.00 C ATOM 396 SG CYS A 687 -0.979 8.520 3.218 1.00 0.00 S ATOM 0 H CYS A 687 -2.238 9.344 0.175 1.00 0.00 H new ATOM 0 HA CYS A 687 0.328 8.382 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.500 7.746 1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.285 6.539 1.911 1.00 0.00 H new ATOM 401 N GLN A 688 -1.451 6.512 -1.240 1.00 0.00 N ATOM 402 CA GLN A 688 -1.373 5.390 -2.165 1.00 0.00 C ATOM 403 C GLN A 688 -0.341 5.670 -3.251 1.00 0.00 C ATOM 404 O GLN A 688 0.358 4.764 -3.704 1.00 0.00 O ATOM 405 CB GLN A 688 -2.741 5.125 -2.798 1.00 0.00 C ATOM 406 CG GLN A 688 -2.779 3.876 -3.662 1.00 0.00 C ATOM 407 CD GLN A 688 -3.859 3.934 -4.723 1.00 0.00 C ATOM 408 OE1 GLN A 688 -3.611 4.345 -5.858 1.00 0.00 O ATOM 409 NE2 GLN A 688 -5.069 3.522 -4.361 1.00 0.00 N ATOM 0 H GLN A 688 -2.326 7.034 -1.281 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.067 4.504 -1.608 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.486 5.033 -2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -3.024 5.985 -3.405 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.810 3.741 -4.142 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.944 3.005 -3.028 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -5.231 3.189 -3.411 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.836 3.539 -5.033 1.00 0.00 H new ATOM 418 N HIS A 689 -0.247 6.932 -3.660 1.00 0.00 N ATOM 419 CA HIS A 689 0.705 7.336 -4.688 1.00 0.00 C ATOM 420 C HIS A 689 2.132 7.307 -4.151 1.00 0.00 C ATOM 421 O HIS A 689 3.060 6.897 -4.849 1.00 0.00 O ATOM 422 CB HIS A 689 0.366 8.737 -5.203 1.00 0.00 C ATOM 423 CG HIS A 689 -0.309 8.736 -6.540 1.00 0.00 C ATOM 424 ND1 HIS A 689 -0.881 9.862 -7.095 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.502 7.738 -7.435 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.396 9.556 -8.273 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.180 8.275 -8.502 1.00 0.00 N ATOM 0 H HIS A 689 -0.820 7.693 -3.294 1.00 0.00 H new ATOM 0 HA HIS A 689 0.635 6.627 -5.513 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.280 9.235 -4.480 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.283 9.323 -5.268 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -0.183 6.712 -7.329 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -1.907 10.239 -8.936 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -1.470 7.765 -9.337 1.00 0.00 H new ATOM 436 N LYS A 690 2.301 7.741 -2.905 1.00 0.00 N ATOM 437 CA LYS A 690 3.616 7.759 -2.275 1.00 0.00 C ATOM 438 C LYS A 690 4.159 6.343 -2.130 1.00 0.00 C ATOM 439 O LYS A 690 5.330 6.082 -2.407 1.00 0.00 O ATOM 440 CB LYS A 690 3.542 8.436 -0.905 1.00 0.00 C ATOM 441 CG LYS A 690 3.624 9.952 -0.969 1.00 0.00 C ATOM 442 CD LYS A 690 4.138 10.538 0.335 1.00 0.00 C ATOM 443 CE LYS A 690 3.456 11.856 0.661 1.00 0.00 C ATOM 444 NZ LYS A 690 4.234 13.023 0.161 1.00 0.00 N ATOM 0 H LYS A 690 1.545 8.084 -2.313 1.00 0.00 H new ATOM 0 HA LYS A 690 4.293 8.328 -2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.609 8.151 -0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.354 8.063 -0.281 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.282 10.248 -1.786 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.638 10.362 -1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 690 3.968 9.829 1.145 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.215 10.692 0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 690 2.460 11.868 0.219 1.00 0.00 H new ATOM 0 HE3 LYS A 690 3.327 11.941 1.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.735 13.903 0.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 5.176 13.027 0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.335 12.956 -0.872 1.00 0.00 H new ATOM 458 N ASP A 691 3.296 5.431 -1.696 1.00 0.00 N ATOM 459 CA ASP A 691 3.679 4.037 -1.516 1.00 0.00 C ATOM 460 C ASP A 691 3.536 3.258 -2.821 1.00 0.00 C ATOM 461 O ASP A 691 4.083 2.167 -2.965 1.00 0.00 O ATOM 462 CB ASP A 691 2.825 3.389 -0.424 1.00 0.00 C ATOM 463 CG ASP A 691 3.033 4.037 0.932 1.00 0.00 C ATOM 464 OD1 ASP A 691 2.540 5.167 1.131 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.689 3.414 1.793 1.00 0.00 O ATOM 0 H ASP A 691 2.324 5.634 -1.462 1.00 0.00 H new ATOM 0 HA ASP A 691 4.726 4.011 -1.213 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.773 3.459 -0.700 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.067 2.328 -0.358 1.00 0.00 H new ATOM 470 N TRP A 692 2.785 3.818 -3.766 1.00 0.00 N ATOM 471 CA TRP A 692 2.554 3.175 -5.055 1.00 0.00 C ATOM 472 C TRP A 692 3.866 2.780 -5.733 1.00 0.00 C ATOM 473 O TRP A 692 3.986 1.672 -6.255 1.00 0.00 O ATOM 474 CB TRP A 692 1.734 4.114 -5.953 1.00 0.00 C ATOM 475 CG TRP A 692 2.008 3.976 -7.423 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.294 4.988 -8.291 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.018 2.768 -8.195 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.483 4.489 -9.555 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.320 3.128 -9.524 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.804 1.421 -7.894 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.412 2.187 -10.547 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.895 0.489 -8.911 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.198 0.875 -10.223 1.00 0.00 C ATOM 0 H TRP A 692 2.324 4.722 -3.661 1.00 0.00 H new ATOM 0 HA TRP A 692 1.994 2.255 -4.888 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.674 3.930 -5.776 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.932 5.144 -5.656 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.362 6.032 -8.022 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.708 5.041 -10.383 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.572 1.113 -6.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.644 2.482 -11.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.730 -0.555 -8.690 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.264 0.122 -10.994 1.00 0.00 H new ATOM 494 N GLU A 693 4.846 3.682 -5.741 1.00 0.00 N ATOM 495 CA GLU A 693 6.124 3.386 -6.379 1.00 0.00 C ATOM 496 C GLU A 693 6.759 2.135 -5.778 1.00 0.00 C ATOM 497 O GLU A 693 7.177 1.234 -6.502 1.00 0.00 O ATOM 498 CB GLU A 693 7.076 4.576 -6.234 1.00 0.00 C ATOM 499 CG GLU A 693 8.046 4.724 -7.395 1.00 0.00 C ATOM 500 CD GLU A 693 9.420 4.166 -7.080 1.00 0.00 C ATOM 501 OE1 GLU A 693 10.061 4.667 -6.132 1.00 0.00 O ATOM 502 OE2 GLU A 693 9.855 3.230 -7.782 1.00 0.00 O ATOM 0 H GLU A 693 4.781 4.609 -5.320 1.00 0.00 H new ATOM 0 HA GLU A 693 5.939 3.202 -7.437 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.490 5.490 -6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.643 4.467 -5.309 1.00 0.00 H new ATOM 0 HG2 GLU A 693 7.642 4.213 -8.269 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.137 5.778 -7.656 1.00 0.00 H new ATOM 509 N LYS A 694 6.796 2.072 -4.451 1.00 0.00 N ATOM 510 CA LYS A 694 7.343 0.913 -3.751 1.00 0.00 C ATOM 511 C LYS A 694 6.406 -0.283 -3.885 1.00 0.00 C ATOM 512 O LYS A 694 6.845 -1.430 -3.968 1.00 0.00 O ATOM 513 CB LYS A 694 7.581 1.237 -2.274 1.00 0.00 C ATOM 514 CG LYS A 694 6.345 1.742 -1.550 1.00 0.00 C ATOM 515 CD LYS A 694 6.618 1.961 -0.070 1.00 0.00 C ATOM 516 CE LYS A 694 7.073 3.384 0.207 1.00 0.00 C ATOM 517 NZ LYS A 694 8.139 3.819 -0.737 1.00 0.00 N ATOM 0 H LYS A 694 6.453 2.811 -3.837 1.00 0.00 H new ATOM 0 HA LYS A 694 8.300 0.659 -4.208 1.00 0.00 H new ATOM 0 HB2 LYS A 694 7.946 0.342 -1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 694 8.367 1.988 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 694 6.013 2.677 -2.002 1.00 0.00 H new ATOM 0 HG3 LYS A 694 5.533 1.024 -1.669 1.00 0.00 H new ATOM 0 HD2 LYS A 694 5.716 1.748 0.503 1.00 0.00 H new ATOM 0 HD3 LYS A 694 7.382 1.261 0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 694 6.221 4.059 0.129 1.00 0.00 H new ATOM 0 HE3 LYS A 694 7.443 3.454 1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 8.529 4.731 -0.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 8.897 3.107 -0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 7.737 3.923 -1.690 1.00 0.00 H new ATOM 531 N HIS A 695 5.108 0.003 -3.877 1.00 0.00 N ATOM 532 CA HIS A 695 4.079 -1.028 -3.967 1.00 0.00 C ATOM 533 C HIS A 695 4.197 -1.855 -5.244 1.00 0.00 C ATOM 534 O HIS A 695 3.846 -3.035 -5.258 1.00 0.00 O ATOM 535 CB HIS A 695 2.694 -0.383 -3.894 1.00 0.00 C ATOM 536 CG HIS A 695 1.580 -1.370 -3.752 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.627 -2.469 -2.922 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.365 -1.408 -4.354 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.466 -3.126 -3.044 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.335 -2.522 -3.900 1.00 0.00 N ATOM 0 H HIS A 695 4.740 0.952 -3.808 1.00 0.00 H new ATOM 0 HA HIS A 695 4.221 -1.706 -3.126 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.667 0.306 -3.050 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.531 0.209 -4.794 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.407 -2.735 -2.321 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.001 -0.688 -5.071 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.218 -4.032 -2.511 1.00 0.00 H new ATOM 548 N HIS A 696 4.680 -1.237 -6.317 1.00 0.00 N ATOM 549 CA HIS A 696 4.826 -1.930 -7.594 1.00 0.00 C ATOM 550 C HIS A 696 5.807 -3.103 -7.498 1.00 0.00 C ATOM 551 O HIS A 696 5.898 -3.916 -8.418 1.00 0.00 O ATOM 552 CB HIS A 696 5.271 -0.945 -8.686 1.00 0.00 C ATOM 553 CG HIS A 696 6.758 -0.791 -8.811 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.621 -0.910 -7.743 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.533 -0.528 -9.892 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.862 -0.725 -8.159 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.835 -0.493 -9.458 1.00 0.00 N ATOM 0 H HIS A 696 4.976 -0.261 -6.329 1.00 0.00 H new ATOM 0 HA HIS A 696 3.852 -2.341 -7.860 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.870 -1.277 -9.644 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.833 0.031 -8.479 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.190 -0.375 -10.905 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.747 -0.758 -7.541 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.650 -0.316 -10.045 1.00 0.00 H new ATOM 566 N HIS A 697 6.532 -3.195 -6.385 1.00 0.00 N ATOM 567 CA HIS A 697 7.489 -4.277 -6.188 1.00 0.00 C ATOM 568 C HIS A 697 6.774 -5.590 -5.886 1.00 0.00 C ATOM 569 O HIS A 697 7.274 -6.668 -6.210 1.00 0.00 O ATOM 570 CB HIS A 697 8.451 -3.937 -5.048 1.00 0.00 C ATOM 571 CG HIS A 697 9.657 -3.167 -5.490 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.376 -3.481 -6.624 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.271 -2.091 -4.943 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.381 -2.633 -6.754 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.339 -1.780 -5.748 1.00 0.00 N ATOM 0 H HIS A 697 6.474 -2.535 -5.609 1.00 0.00 H new ATOM 0 HA HIS A 697 8.056 -4.395 -7.111 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.917 -3.358 -4.294 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.776 -4.861 -4.570 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.976 -1.574 -4.042 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.112 -2.637 -7.549 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.994 -1.014 -5.593 1.00 0.00 H new ATOM 584 N ILE A 698 5.604 -5.497 -5.257 1.00 0.00 N ATOM 585 CA ILE A 698 4.831 -6.683 -4.906 1.00 0.00 C ATOM 586 C ILE A 698 3.451 -6.681 -5.563 1.00 0.00 C ATOM 587 O ILE A 698 2.667 -7.610 -5.372 1.00 0.00 O ATOM 588 CB ILE A 698 4.652 -6.803 -3.380 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.905 -5.585 -2.830 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.003 -6.956 -2.697 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.775 -5.945 -1.891 1.00 0.00 C ATOM 0 H ILE A 698 5.173 -4.615 -4.981 1.00 0.00 H new ATOM 0 HA ILE A 698 5.398 -7.537 -5.277 1.00 0.00 H new ATOM 0 HB ILE A 698 4.058 -7.693 -3.170 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.611 -4.941 -2.306 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.505 -5.007 -3.663 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.859 -7.039 -1.620 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.498 -7.854 -3.067 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.621 -6.085 -2.914 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.290 -5.034 -1.540 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.048 -6.564 -2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.172 -6.497 -1.039 1.00 0.00 H new ATOM 603 N CYS A 699 3.151 -5.637 -6.333 1.00 0.00 N ATOM 604 CA CYS A 699 1.859 -5.530 -7.002 1.00 0.00 C ATOM 605 C CYS A 699 2.021 -5.604 -8.517 1.00 0.00 C ATOM 606 O CYS A 699 3.097 -5.335 -9.051 1.00 0.00 O ATOM 607 CB CYS A 699 1.170 -4.220 -6.615 1.00 0.00 C ATOM 608 SG CYS A 699 -0.531 -4.074 -7.213 1.00 0.00 S ATOM 0 H CYS A 699 3.784 -4.856 -6.508 1.00 0.00 H new ATOM 0 HA CYS A 699 1.241 -6.368 -6.681 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.171 -4.129 -5.529 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.754 -3.386 -7.005 1.00 0.00 H new ATOM 613 N GLY A 700 0.943 -5.971 -9.202 1.00 0.00 N ATOM 614 CA GLY A 700 0.984 -6.074 -10.649 1.00 0.00 C ATOM 615 C GLY A 700 1.068 -7.510 -11.129 1.00 0.00 C ATOM 616 O GLY A 700 1.428 -7.766 -12.279 1.00 0.00 O ATOM 0 H GLY A 700 0.042 -6.199 -8.781 1.00 0.00 H new ATOM 0 HA2 GLY A 700 0.093 -5.606 -11.068 1.00 0.00 H new ATOM 0 HA3 GLY A 700 1.843 -5.518 -11.025 1.00 0.00 H new ATOM 620 N GLN A 701 0.736 -8.451 -10.249 1.00 0.00 N ATOM 621 CA GLN A 701 0.776 -9.867 -10.595 1.00 0.00 C ATOM 622 C GLN A 701 -0.626 -10.398 -10.874 1.00 0.00 C ATOM 623 O GLN A 701 -0.937 -11.549 -10.565 1.00 0.00 O ATOM 624 CB GLN A 701 1.424 -10.671 -9.467 1.00 0.00 C ATOM 625 CG GLN A 701 2.873 -10.297 -9.206 1.00 0.00 C ATOM 626 CD GLN A 701 3.663 -11.428 -8.577 1.00 0.00 C ATOM 627 OE1 GLN A 701 3.147 -12.530 -8.387 1.00 0.00 O ATOM 628 NE2 GLN A 701 4.921 -11.160 -8.248 1.00 0.00 N ATOM 0 H GLN A 701 0.437 -8.258 -9.293 1.00 0.00 H new ATOM 0 HA GLN A 701 1.374 -9.978 -11.500 1.00 0.00 H new ATOM 0 HB2 GLN A 701 0.850 -10.525 -8.552 1.00 0.00 H new ATOM 0 HB3 GLN A 701 1.370 -11.732 -9.711 1.00 0.00 H new ATOM 0 HG2 GLN A 701 3.345 -10.008 -10.145 1.00 0.00 H new ATOM 0 HG3 GLN A 701 2.907 -9.427 -8.551 1.00 0.00 H new ATOM 0 HE21 GLN A 701 5.308 -10.233 -8.424 1.00 0.00 H new ATOM 0 HE22 GLN A 701 5.501 -11.882 -7.820 1.00 0.00 H new ATOM 637 N THR A 702 -1.469 -9.554 -11.458 1.00 0.00 N ATOM 638 CA THR A 702 -2.838 -9.940 -11.778 1.00 0.00 C ATOM 639 C THR A 702 -3.269 -9.360 -13.121 1.00 0.00 C ATOM 640 O THR A 702 -3.445 -10.092 -14.096 1.00 0.00 O ATOM 641 CB THR A 702 -3.792 -9.472 -10.677 1.00 0.00 C ATOM 642 OG1 THR A 702 -3.326 -9.882 -9.403 1.00 0.00 O ATOM 643 CG2 THR A 702 -5.200 -10.000 -10.841 1.00 0.00 C ATOM 0 H THR A 702 -1.228 -8.598 -11.719 1.00 0.00 H new ATOM 0 HA THR A 702 -2.876 -11.027 -11.845 1.00 0.00 H new ATOM 0 HB THR A 702 -3.817 -8.385 -10.759 1.00 0.00 H new ATOM 0 HG1 THR A 702 -3.948 -9.572 -8.712 1.00 0.00 H new ATOM 0 HG21 THR A 702 -5.824 -9.630 -10.027 1.00 0.00 H new ATOM 0 HG22 THR A 702 -5.607 -9.661 -11.794 1.00 0.00 H new ATOM 0 HG23 THR A 702 -5.185 -11.090 -10.820 1.00 0.00 H new ATOM 651 N LEU A 703 -3.437 -8.041 -13.167 1.00 0.00 N ATOM 652 CA LEU A 703 -3.848 -7.359 -14.391 1.00 0.00 C ATOM 653 C LEU A 703 -5.280 -7.728 -14.768 1.00 0.00 C ATOM 654 O LEU A 703 -6.189 -6.902 -14.676 1.00 0.00 O ATOM 655 CB LEU A 703 -2.897 -7.703 -15.542 1.00 0.00 C ATOM 656 CG LEU A 703 -2.529 -6.526 -16.450 1.00 0.00 C ATOM 657 CD1 LEU A 703 -1.060 -6.162 -16.289 1.00 0.00 C ATOM 658 CD2 LEU A 703 -2.841 -6.854 -17.904 1.00 0.00 C ATOM 0 H LEU A 703 -3.294 -7.422 -12.369 1.00 0.00 H new ATOM 0 HA LEU A 703 -3.806 -6.285 -14.207 1.00 0.00 H new ATOM 0 HB2 LEU A 703 -1.981 -8.121 -15.124 1.00 0.00 H new ATOM 0 HB3 LEU A 703 -3.354 -8.483 -16.151 1.00 0.00 H new ATOM 0 HG LEU A 703 -3.130 -5.666 -16.154 1.00 0.00 H new ATOM 0 HD11 LEU A 703 -0.819 -5.324 -16.943 1.00 0.00 H new ATOM 0 HD12 LEU A 703 -0.866 -5.882 -15.254 1.00 0.00 H new ATOM 0 HD13 LEU A 703 -0.441 -7.019 -16.555 1.00 0.00 H new ATOM 0 HD21 LEU A 703 -2.573 -6.006 -18.534 1.00 0.00 H new ATOM 0 HD22 LEU A 703 -2.268 -7.729 -18.211 1.00 0.00 H new ATOM 0 HD23 LEU A 703 -3.906 -7.062 -18.010 1.00 0.00 H new ATOM 670 N GLN A 704 -5.475 -8.972 -15.191 1.00 0.00 N ATOM 671 CA GLN A 704 -6.797 -9.450 -15.581 1.00 0.00 C ATOM 672 C GLN A 704 -6.906 -10.960 -15.394 1.00 0.00 C ATOM 673 O GLN A 704 -6.011 -11.710 -15.781 1.00 0.00 O ATOM 674 CB GLN A 704 -7.086 -9.081 -17.037 1.00 0.00 C ATOM 675 CG GLN A 704 -7.824 -7.763 -17.196 1.00 0.00 C ATOM 676 CD GLN A 704 -8.250 -7.500 -18.628 1.00 0.00 C ATOM 677 OE1 GLN A 704 -7.510 -6.897 -19.406 1.00 0.00 O ATOM 678 NE2 GLN A 704 -9.447 -7.952 -18.982 1.00 0.00 N ATOM 0 H GLN A 704 -4.734 -9.668 -15.273 1.00 0.00 H new ATOM 0 HA GLN A 704 -7.535 -8.969 -14.939 1.00 0.00 H new ATOM 0 HB2 GLN A 704 -6.144 -9.029 -17.583 1.00 0.00 H new ATOM 0 HB3 GLN A 704 -7.676 -9.875 -17.494 1.00 0.00 H new ATOM 0 HG2 GLN A 704 -8.705 -7.765 -16.554 1.00 0.00 H new ATOM 0 HG3 GLN A 704 -7.183 -6.949 -16.856 1.00 0.00 H new ATOM 0 HE21 GLN A 704 -10.026 -8.447 -18.304 1.00 0.00 H new ATOM 0 HE22 GLN A 704 -9.787 -7.805 -19.932 1.00 0.00 H new ATOM 687 N ALA A 705 -8.010 -11.398 -14.798 1.00 0.00 N ATOM 688 CA ALA A 705 -8.237 -12.817 -14.558 1.00 0.00 C ATOM 689 C ALA A 705 -9.279 -13.378 -15.522 1.00 0.00 C ATOM 690 O ALA A 705 -10.156 -14.145 -15.127 1.00 0.00 O ATOM 691 CB ALA A 705 -8.669 -13.047 -13.117 1.00 0.00 C ATOM 0 H ALA A 705 -8.761 -10.790 -14.472 1.00 0.00 H new ATOM 0 HA ALA A 705 -7.299 -13.344 -14.732 1.00 0.00 H new ATOM 0 HB1 ALA A 705 -8.835 -14.112 -12.952 1.00 0.00 H new ATOM 0 HB2 ALA A 705 -7.889 -12.693 -12.443 1.00 0.00 H new ATOM 0 HB3 ALA A 705 -9.592 -12.502 -12.923 1.00 0.00 H new ATOM 697 N GLN A 706 -9.174 -12.988 -16.788 1.00 0.00 N ATOM 698 CA GLN A 706 -10.108 -13.451 -17.810 1.00 0.00 C ATOM 699 C GLN A 706 -9.487 -13.350 -19.199 1.00 0.00 C ATOM 700 O GLN A 706 -9.226 -14.363 -19.848 1.00 0.00 O ATOM 701 CB GLN A 706 -11.402 -12.637 -17.755 1.00 0.00 C ATOM 702 CG GLN A 706 -12.639 -13.435 -18.131 1.00 0.00 C ATOM 703 CD GLN A 706 -13.894 -12.586 -18.162 1.00 0.00 C ATOM 704 OE1 GLN A 706 -14.096 -11.789 -19.079 1.00 0.00 O ATOM 705 NE2 GLN A 706 -14.745 -12.750 -17.156 1.00 0.00 N ATOM 0 H GLN A 706 -8.453 -12.353 -17.131 1.00 0.00 H new ATOM 0 HA GLN A 706 -10.338 -14.498 -17.610 1.00 0.00 H new ATOM 0 HB2 GLN A 706 -11.529 -12.239 -16.748 1.00 0.00 H new ATOM 0 HB3 GLN A 706 -11.313 -11.783 -18.426 1.00 0.00 H new ATOM 0 HG2 GLN A 706 -12.489 -13.891 -19.110 1.00 0.00 H new ATOM 0 HG3 GLN A 706 -12.773 -14.248 -17.418 1.00 0.00 H new ATOM 0 HE21 GLN A 706 -14.538 -13.422 -16.417 1.00 0.00 H new ATOM 0 HE22 GLN A 706 -15.606 -12.204 -17.122 1.00 0.00 H new ATOM 714 N GLN A 707 -9.255 -12.122 -19.650 1.00 0.00 N ATOM 715 CA GLN A 707 -8.665 -11.889 -20.963 1.00 0.00 C ATOM 716 C GLN A 707 -7.148 -12.040 -20.914 1.00 0.00 C ATOM 717 O GLN A 707 -6.625 -13.154 -20.907 1.00 0.00 O ATOM 718 CB GLN A 707 -9.034 -10.494 -21.472 1.00 0.00 C ATOM 719 CG GLN A 707 -9.341 -10.451 -22.960 1.00 0.00 C ATOM 720 CD GLN A 707 -10.828 -10.488 -23.250 1.00 0.00 C ATOM 721 OE1 GLN A 707 -11.366 -9.603 -23.914 1.00 0.00 O ATOM 722 NE2 GLN A 707 -11.503 -11.517 -22.751 1.00 0.00 N ATOM 0 H GLN A 707 -9.466 -11.273 -19.126 1.00 0.00 H new ATOM 0 HA GLN A 707 -9.064 -12.636 -21.649 1.00 0.00 H new ATOM 0 HB2 GLN A 707 -9.902 -10.133 -20.920 1.00 0.00 H new ATOM 0 HB3 GLN A 707 -8.213 -9.810 -21.259 1.00 0.00 H new ATOM 0 HG2 GLN A 707 -8.913 -9.545 -23.389 1.00 0.00 H new ATOM 0 HG3 GLN A 707 -8.858 -11.295 -23.451 1.00 0.00 H new ATOM 0 HE21 GLN A 707 -11.017 -12.229 -22.206 1.00 0.00 H new ATOM 0 HE22 GLN A 707 -12.507 -11.595 -22.913 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.190 7.662 5.007 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.597 -3.332 -5.281 1.00 0.00 ZN