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 Single : A 659 SER OG : rot 180:sc= 0 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 665 ASN : amide:sc= 0.102 X(o=0.1,f=0) USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 170:sc= 0.0227 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= -0.504 K(o=-0.5,f=-3.9!) USER MOD Single : A 679 THR OG1 : rot 61:sc= 0.336 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 X(o=0,f=0) USER MOD Single : A 689 HIS : no HE2:sc= 0.0363 X(o=0.036,f=-0.21) 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 Single : A 696 HIS : no HD1:sc= -5.16! C(o=-5.2!,f=-6.9!) USER MOD Single : A 697 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.36) USER MOD Single : A 701 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 702 THR OG1 : rot 180:sc= 0 USER MOD Single : A 704 GLN : amide:sc= -0.138 K(o=-0.14,f=-1.4!) USER MOD Single : A 706 GLN : amide:sc= -0.0569 K(o=-0.057,f=-1!) USER MOD Single : A 707 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 -7.359 -9.348 7.720 1.00 0.00 N ATOM 2 CA ASP A 658 -6.302 -8.826 8.577 1.00 0.00 C ATOM 3 C ASP A 658 -6.851 -8.445 9.948 1.00 0.00 C ATOM 4 O ASP A 658 -8.045 -8.585 10.210 1.00 0.00 O ATOM 5 CB ASP A 658 -5.639 -7.612 7.924 1.00 0.00 C ATOM 6 CG ASP A 658 -4.713 -8.000 6.788 1.00 0.00 C ATOM 7 OD1 ASP A 658 -5.217 -8.444 5.736 1.00 0.00 O ATOM 8 OD2 ASP A 658 -3.482 -7.858 6.952 1.00 0.00 O ATOM 0 HA ASP A 658 -5.556 -9.610 8.710 1.00 0.00 H new ATOM 0 HB2 ASP A 658 -6.410 -6.940 7.547 1.00 0.00 H new ATOM 0 HB3 ASP A 658 -5.075 -7.061 8.677 1.00 0.00 H new ATOM 13 N SER A 659 -5.970 -7.963 10.819 1.00 0.00 N ATOM 14 CA SER A 659 -6.367 -7.562 12.164 1.00 0.00 C ATOM 15 C SER A 659 -6.944 -6.151 12.163 1.00 0.00 C ATOM 16 O SER A 659 -8.152 -5.963 12.316 1.00 0.00 O ATOM 17 CB SER A 659 -5.170 -7.635 13.114 1.00 0.00 C ATOM 18 OG SER A 659 -5.512 -7.157 14.403 1.00 0.00 O ATOM 0 H SER A 659 -4.978 -7.841 10.618 1.00 0.00 H new ATOM 0 HA SER A 659 -7.139 -8.250 12.509 1.00 0.00 H new ATOM 0 HB2 SER A 659 -4.821 -8.665 13.186 1.00 0.00 H new ATOM 0 HB3 SER A 659 -4.346 -7.046 12.711 1.00 0.00 H new ATOM 0 HG SER A 659 -4.731 -7.216 14.992 1.00 0.00 H new ATOM 24 N SER A 660 -6.075 -5.161 11.990 1.00 0.00 N ATOM 25 CA SER A 660 -6.500 -3.766 11.970 1.00 0.00 C ATOM 26 C SER A 660 -6.431 -3.195 10.557 1.00 0.00 C ATOM 27 O SER A 660 -6.055 -3.891 9.614 1.00 0.00 O ATOM 28 CB SER A 660 -5.630 -2.932 12.911 1.00 0.00 C ATOM 29 OG SER A 660 -6.391 -1.923 13.552 1.00 0.00 O ATOM 0 H SER A 660 -5.072 -5.298 11.862 1.00 0.00 H new ATOM 0 HA SER A 660 -7.535 -3.724 12.309 1.00 0.00 H new ATOM 0 HB2 SER A 660 -5.176 -3.580 13.660 1.00 0.00 H new ATOM 0 HB3 SER A 660 -4.816 -2.475 12.349 1.00 0.00 H new ATOM 0 HG SER A 660 -5.811 -1.406 14.149 1.00 0.00 H new ATOM 35 N GLU A 661 -6.797 -1.925 10.418 1.00 0.00 N ATOM 36 CA GLU A 661 -6.775 -1.260 9.120 1.00 0.00 C ATOM 37 C GLU A 661 -6.016 0.061 9.198 1.00 0.00 C ATOM 38 O GLU A 661 -6.602 1.136 9.060 1.00 0.00 O ATOM 39 CB GLU A 661 -8.204 -1.017 8.627 1.00 0.00 C ATOM 40 CG GLU A 661 -8.306 -0.856 7.118 1.00 0.00 C ATOM 41 CD GLU A 661 -9.090 -1.976 6.464 1.00 0.00 C ATOM 42 OE1 GLU A 661 -8.696 -3.151 6.624 1.00 0.00 O ATOM 43 OE2 GLU A 661 -10.099 -1.679 5.790 1.00 0.00 O ATOM 0 H GLU A 661 -7.112 -1.336 11.188 1.00 0.00 H new ATOM 0 HA GLU A 661 -6.260 -1.910 8.413 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -8.834 -1.850 8.939 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.598 -0.122 9.107 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -8.782 0.097 6.889 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -7.304 -0.822 6.691 1.00 0.00 H new ATOM 50 N SER A 662 -4.709 -0.027 9.419 1.00 0.00 N ATOM 51 CA SER A 662 -3.868 1.161 9.515 1.00 0.00 C ATOM 52 C SER A 662 -3.228 1.480 8.168 1.00 0.00 C ATOM 53 O SER A 662 -2.932 0.579 7.383 1.00 0.00 O ATOM 54 CB SER A 662 -2.783 0.960 10.574 1.00 0.00 C ATOM 55 OG SER A 662 -3.312 0.346 11.736 1.00 0.00 O ATOM 0 H SER A 662 -4.209 -0.908 9.535 1.00 0.00 H new ATOM 0 HA SER A 662 -4.498 2.001 9.808 1.00 0.00 H new ATOM 0 HB2 SER A 662 -1.982 0.344 10.166 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.343 1.922 10.836 1.00 0.00 H new ATOM 0 HG SER A 662 -2.598 0.227 12.397 1.00 0.00 H new ATOM 61 N CYS A 663 -3.014 2.766 7.902 1.00 0.00 N ATOM 62 CA CYS A 663 -2.406 3.196 6.648 1.00 0.00 C ATOM 63 C CYS A 663 -0.967 2.700 6.545 1.00 0.00 C ATOM 64 O CYS A 663 -0.170 2.882 7.465 1.00 0.00 O ATOM 65 CB CYS A 663 -2.440 4.721 6.544 1.00 0.00 C ATOM 66 SG CYS A 663 -2.042 5.369 4.904 1.00 0.00 S ATOM 0 H CYS A 663 -3.253 3.527 8.538 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.979 2.767 5.825 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.433 5.070 6.828 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.738 5.138 7.266 1.00 0.00 H new ATOM 71 N TRP A 664 -0.647 2.066 5.422 1.00 0.00 N ATOM 72 CA TRP A 664 0.692 1.532 5.195 1.00 0.00 C ATOM 73 C TRP A 664 1.763 2.614 5.333 1.00 0.00 C ATOM 74 O TRP A 664 2.941 2.305 5.516 1.00 0.00 O ATOM 75 CB TRP A 664 0.775 0.887 3.810 1.00 0.00 C ATOM 76 CG TRP A 664 0.008 -0.396 3.711 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.183 -0.684 4.311 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.379 -1.566 2.972 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.577 -1.960 3.992 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.635 -2.524 3.171 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.468 -1.897 2.161 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.590 -3.788 2.588 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.511 -3.152 1.584 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.488 -4.084 1.799 1.00 0.00 C ATOM 0 H TRP A 664 -1.298 1.909 4.653 1.00 0.00 H new ATOM 0 HA TRP A 664 0.880 0.777 5.958 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.396 1.588 3.066 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.820 0.698 3.566 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.736 -0.007 4.945 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.432 -2.414 4.314 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.261 -1.185 1.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.377 -4.509 2.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.348 -3.419 0.956 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.551 -5.056 1.333 1.00 0.00 H new ATOM 95 N ASN A 665 1.359 3.879 5.244 1.00 0.00 N ATOM 96 CA ASN A 665 2.293 4.994 5.359 1.00 0.00 C ATOM 97 C ASN A 665 2.049 5.775 6.651 1.00 0.00 C ATOM 98 O ASN A 665 2.931 5.876 7.504 1.00 0.00 O ATOM 99 CB ASN A 665 2.155 5.915 4.141 1.00 0.00 C ATOM 100 CG ASN A 665 2.819 7.266 4.340 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.044 7.380 4.309 1.00 0.00 O ATOM 102 ND2 ASN A 665 2.007 8.297 4.546 1.00 0.00 N ATOM 0 H ASN A 665 0.389 4.157 5.092 1.00 0.00 H new ATOM 0 HA ASN A 665 3.308 4.598 5.391 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.593 5.426 3.271 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.097 6.065 3.924 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.393 9.230 4.687 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.997 8.155 4.564 1.00 0.00 H new ATOM 109 N CYS A 666 0.860 6.358 6.765 1.00 0.00 N ATOM 110 CA CYS A 666 0.510 7.170 7.928 1.00 0.00 C ATOM 111 C CYS A 666 0.724 6.436 9.248 1.00 0.00 C ATOM 112 O CYS A 666 1.222 7.023 10.209 1.00 0.00 O ATOM 113 CB CYS A 666 -0.939 7.647 7.834 1.00 0.00 C ATOM 114 SG CYS A 666 -1.212 8.905 6.568 1.00 0.00 S ATOM 0 H CYS A 666 0.121 6.284 6.066 1.00 0.00 H new ATOM 0 HA CYS A 666 1.182 8.028 7.919 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.581 6.791 7.626 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.244 8.046 8.801 1.00 0.00 H new ATOM 119 N GLY A 667 0.347 5.161 9.306 1.00 0.00 N ATOM 120 CA GLY A 667 0.515 4.406 10.534 1.00 0.00 C ATOM 121 C GLY A 667 -0.605 4.655 11.529 1.00 0.00 C ATOM 122 O GLY A 667 -0.612 4.082 12.619 1.00 0.00 O ATOM 0 H GLY A 667 -0.068 4.642 8.532 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.558 3.342 10.299 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.468 4.670 10.992 1.00 0.00 H new ATOM 126 N ARG A 668 -1.553 5.513 11.159 1.00 0.00 N ATOM 127 CA ARG A 668 -2.677 5.833 12.031 1.00 0.00 C ATOM 128 C ARG A 668 -3.904 4.999 11.681 1.00 0.00 C ATOM 129 O ARG A 668 -4.300 4.111 12.435 1.00 0.00 O ATOM 130 CB ARG A 668 -3.012 7.323 11.941 1.00 0.00 C ATOM 131 CG ARG A 668 -3.516 7.913 13.248 1.00 0.00 C ATOM 132 CD ARG A 668 -4.562 8.989 13.005 1.00 0.00 C ATOM 133 NE ARG A 668 -3.982 10.330 13.032 1.00 0.00 N ATOM 134 CZ ARG A 668 -4.691 11.441 13.217 1.00 0.00 C ATOM 135 NH1 ARG A 668 -6.005 11.377 13.389 1.00 0.00 N ATOM 136 NH2 ARG A 668 -4.084 12.620 13.229 1.00 0.00 N ATOM 0 H ARG A 668 -1.564 5.998 10.262 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.385 5.594 13.054 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.123 7.868 11.625 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.768 7.471 11.170 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.942 7.122 13.865 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.680 8.336 13.804 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.039 8.820 12.040 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.341 8.915 13.763 1.00 0.00 H new ATOM 0 HE ARG A 668 -2.974 10.420 12.901 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -6.477 10.473 13.380 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -6.543 12.232 13.530 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -3.074 12.675 13.096 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -4.627 13.472 13.371 1.00 0.00 H new ATOM 150 N LYS A 669 -4.503 5.293 10.534 1.00 0.00 N ATOM 151 CA LYS A 669 -5.690 4.572 10.084 1.00 0.00 C ATOM 152 C LYS A 669 -5.847 4.661 8.568 1.00 0.00 C ATOM 153 O LYS A 669 -5.487 5.663 7.953 1.00 0.00 O ATOM 154 CB LYS A 669 -6.938 5.127 10.774 1.00 0.00 C ATOM 155 CG LYS A 669 -7.758 4.068 11.493 1.00 0.00 C ATOM 156 CD LYS A 669 -8.772 3.422 10.563 1.00 0.00 C ATOM 157 CE LYS A 669 -10.073 4.208 10.526 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.042 3.727 11.549 1.00 0.00 N ATOM 0 H LYS A 669 -4.188 6.025 9.898 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.569 3.522 10.352 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.637 5.890 11.491 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.566 5.618 10.031 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -7.094 3.304 11.896 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.275 4.519 12.340 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.356 3.357 9.558 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.971 2.402 10.892 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.864 5.265 10.693 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.520 4.124 9.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.915 4.288 11.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -11.262 2.726 11.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.626 3.831 12.497 1.00 0.00 H new ATOM 172 N ALA A 670 -6.393 3.602 7.974 1.00 0.00 N ATOM 173 CA ALA A 670 -6.606 3.556 6.532 1.00 0.00 C ATOM 174 C ALA A 670 -8.028 3.112 6.203 1.00 0.00 C ATOM 175 O ALA A 670 -8.622 2.315 6.929 1.00 0.00 O ATOM 176 CB ALA A 670 -5.594 2.626 5.879 1.00 0.00 C ATOM 0 H ALA A 670 -6.696 2.764 8.471 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.466 4.561 6.135 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.764 2.601 4.803 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.585 2.988 6.078 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.706 1.622 6.288 1.00 0.00 H new ATOM 182 N SER A 671 -8.570 3.635 5.108 1.00 0.00 N ATOM 183 CA SER A 671 -9.927 3.295 4.689 1.00 0.00 C ATOM 184 C SER A 671 -9.953 2.772 3.253 1.00 0.00 C ATOM 185 O SER A 671 -10.784 1.934 2.905 1.00 0.00 O ATOM 186 CB SER A 671 -10.842 4.515 4.815 1.00 0.00 C ATOM 187 OG SER A 671 -11.578 4.477 6.025 1.00 0.00 O ATOM 0 H SER A 671 -8.092 4.295 4.495 1.00 0.00 H new ATOM 0 HA SER A 671 -10.289 2.503 5.345 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.245 5.426 4.777 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.528 4.548 3.969 1.00 0.00 H new ATOM 0 HG SER A 671 -12.154 5.268 6.083 1.00 0.00 H new ATOM 193 N GLU A 672 -9.046 3.277 2.422 1.00 0.00 N ATOM 194 CA GLU A 672 -8.979 2.862 1.025 1.00 0.00 C ATOM 195 C GLU A 672 -8.114 1.616 0.862 1.00 0.00 C ATOM 196 O GLU A 672 -7.199 1.374 1.648 1.00 0.00 O ATOM 197 CB GLU A 672 -8.427 3.996 0.161 1.00 0.00 C ATOM 198 CG GLU A 672 -9.262 5.265 0.214 1.00 0.00 C ATOM 199 CD GLU A 672 -9.060 6.148 -1.002 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.407 5.709 -2.118 1.00 0.00 O ATOM 201 OE2 GLU A 672 -8.554 7.278 -0.836 1.00 0.00 O ATOM 0 H GLU A 672 -8.349 3.972 2.691 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.991 2.622 0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.412 4.226 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.364 3.656 -0.873 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.316 4.999 0.294 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -9.006 5.826 1.113 1.00 0.00 H new ATOM 208 N THR A 673 -8.421 0.826 -0.163 1.00 0.00 N ATOM 209 CA THR A 673 -7.684 -0.402 -0.437 1.00 0.00 C ATOM 210 C THR A 673 -7.294 -0.488 -1.910 1.00 0.00 C ATOM 211 O THR A 673 -8.074 -0.127 -2.790 1.00 0.00 O ATOM 212 CB THR A 673 -8.525 -1.621 -0.049 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.900 -1.555 1.315 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.808 -2.937 -0.265 1.00 0.00 C ATOM 0 H THR A 673 -9.178 1.016 -0.819 1.00 0.00 H new ATOM 0 HA THR A 673 -6.772 -0.390 0.160 1.00 0.00 H new ATOM 0 HB THR A 673 -9.397 -1.591 -0.702 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.565 -2.249 1.505 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.460 -3.759 0.030 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.547 -3.041 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.900 -2.960 0.338 1.00 0.00 H new ATOM 222 N CYS A 674 -6.080 -0.970 -2.171 1.00 0.00 N ATOM 223 CA CYS A 674 -5.583 -1.106 -3.539 1.00 0.00 C ATOM 224 C CYS A 674 -6.605 -1.808 -4.429 1.00 0.00 C ATOM 225 O CYS A 674 -7.007 -2.938 -4.156 1.00 0.00 O ATOM 226 CB CYS A 674 -4.264 -1.881 -3.549 1.00 0.00 C ATOM 227 SG CYS A 674 -3.453 -1.938 -5.165 1.00 0.00 S ATOM 0 H CYS A 674 -5.422 -1.273 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.414 -0.105 -3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.583 -1.428 -2.829 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.452 -2.901 -3.212 1.00 0.00 H new ATOM 232 N SER A 675 -7.015 -1.134 -5.495 1.00 0.00 N ATOM 233 CA SER A 675 -7.984 -1.701 -6.426 1.00 0.00 C ATOM 234 C SER A 675 -7.320 -2.710 -7.362 1.00 0.00 C ATOM 235 O SER A 675 -7.998 -3.493 -8.027 1.00 0.00 O ATOM 236 CB SER A 675 -8.647 -0.591 -7.242 1.00 0.00 C ATOM 237 OG SER A 675 -7.686 0.144 -7.980 1.00 0.00 O ATOM 0 H SER A 675 -6.694 -0.197 -5.737 1.00 0.00 H new ATOM 0 HA SER A 675 -8.745 -2.221 -5.845 1.00 0.00 H new ATOM 0 HB2 SER A 675 -9.379 -1.024 -7.923 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.189 0.080 -6.576 1.00 0.00 H new ATOM 0 HG SER A 675 -8.136 0.846 -8.494 1.00 0.00 H new ATOM 243 N GLY A 676 -5.989 -2.678 -7.418 1.00 0.00 N ATOM 244 CA GLY A 676 -5.260 -3.585 -8.285 1.00 0.00 C ATOM 245 C GLY A 676 -4.984 -4.934 -7.646 1.00 0.00 C ATOM 246 O GLY A 676 -4.928 -5.948 -8.341 1.00 0.00 O ATOM 0 H GLY A 676 -5.405 -2.040 -6.878 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.829 -3.735 -9.203 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.314 -3.124 -8.568 1.00 0.00 H new ATOM 250 N CYS A 677 -4.806 -4.959 -6.328 1.00 0.00 N ATOM 251 CA CYS A 677 -4.530 -6.213 -5.630 1.00 0.00 C ATOM 252 C CYS A 677 -5.500 -6.452 -4.471 1.00 0.00 C ATOM 253 O CYS A 677 -5.498 -7.527 -3.870 1.00 0.00 O ATOM 254 CB CYS A 677 -3.086 -6.237 -5.122 1.00 0.00 C ATOM 255 SG CYS A 677 -2.728 -5.020 -3.835 1.00 0.00 S ATOM 0 H CYS A 677 -4.847 -4.136 -5.727 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.672 -7.020 -6.349 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.866 -7.232 -4.735 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.415 -6.066 -5.964 1.00 0.00 H new ATOM 260 N ASN A 678 -6.331 -5.459 -4.159 1.00 0.00 N ATOM 261 CA ASN A 678 -7.300 -5.586 -3.073 1.00 0.00 C ATOM 262 C ASN A 678 -6.617 -5.941 -1.755 1.00 0.00 C ATOM 263 O ASN A 678 -7.226 -6.545 -0.873 1.00 0.00 O ATOM 264 CB ASN A 678 -8.343 -6.650 -3.419 1.00 0.00 C ATOM 265 CG ASN A 678 -9.085 -6.336 -4.703 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.589 -5.600 -5.556 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.281 -6.895 -4.848 1.00 0.00 N ATOM 0 H ASN A 678 -6.353 -4.561 -4.641 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.792 -4.621 -2.951 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.852 -7.619 -3.514 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -9.058 -6.734 -2.601 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.827 -6.721 -5.692 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.654 -7.499 -4.115 1.00 0.00 H new ATOM 274 N THR A 679 -5.347 -5.567 -1.628 1.00 0.00 N ATOM 275 CA THR A 679 -4.585 -5.854 -0.417 1.00 0.00 C ATOM 276 C THR A 679 -4.110 -4.570 0.257 1.00 0.00 C ATOM 277 O THR A 679 -4.485 -4.277 1.392 1.00 0.00 O ATOM 278 CB THR A 679 -3.384 -6.742 -0.745 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.802 -7.929 -1.395 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.583 -7.143 0.475 1.00 0.00 C ATOM 0 H THR A 679 -4.825 -5.066 -2.347 1.00 0.00 H new ATOM 0 HA THR A 679 -5.244 -6.379 0.274 1.00 0.00 H new ATOM 0 HB THR A 679 -2.748 -6.139 -1.393 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.247 -7.701 -2.238 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.746 -7.772 0.170 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.204 -6.250 0.971 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.221 -7.697 1.163 1.00 0.00 H new ATOM 288 N ALA A 680 -3.281 -3.807 -0.451 1.00 0.00 N ATOM 289 CA ALA A 680 -2.750 -2.554 0.075 1.00 0.00 C ATOM 290 C ALA A 680 -3.866 -1.659 0.607 1.00 0.00 C ATOM 291 O ALA A 680 -4.987 -1.681 0.100 1.00 0.00 O ATOM 292 CB ALA A 680 -1.954 -1.827 -1.000 1.00 0.00 C ATOM 0 H ALA A 680 -2.962 -4.036 -1.392 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.087 -2.792 0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.563 -0.894 -0.595 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.126 -2.456 -1.327 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.602 -1.611 -1.849 1.00 0.00 H new ATOM 298 N ARG A 681 -3.552 -0.874 1.634 1.00 0.00 N ATOM 299 CA ARG A 681 -4.530 0.026 2.235 1.00 0.00 C ATOM 300 C ARG A 681 -3.935 1.415 2.446 1.00 0.00 C ATOM 301 O ARG A 681 -2.757 1.551 2.774 1.00 0.00 O ATOM 302 CB ARG A 681 -5.020 -0.536 3.571 1.00 0.00 C ATOM 303 CG ARG A 681 -5.555 -1.955 3.474 1.00 0.00 C ATOM 304 CD ARG A 681 -7.017 -2.031 3.884 1.00 0.00 C ATOM 305 NE ARG A 681 -7.634 -3.294 3.484 1.00 0.00 N ATOM 306 CZ ARG A 681 -7.460 -4.442 4.134 1.00 0.00 C ATOM 307 NH1 ARG A 681 -6.691 -4.492 5.216 1.00 0.00 N ATOM 308 NH2 ARG A 681 -8.057 -5.545 3.703 1.00 0.00 N ATOM 0 H ARG A 681 -2.629 -0.843 2.067 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.374 0.110 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.199 -0.514 4.288 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.803 0.113 3.963 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.444 -2.317 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -4.963 -2.612 4.111 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.097 -1.915 4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.563 -1.202 3.434 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.233 -3.296 2.658 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -6.230 -3.647 5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -6.562 -5.375 5.710 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -8.649 -5.513 2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -7.924 -6.425 4.201 1.00 0.00 H new ATOM 322 N TYR A 682 -4.755 2.443 2.258 1.00 0.00 N ATOM 323 CA TYR A 682 -4.312 3.822 2.432 1.00 0.00 C ATOM 324 C TYR A 682 -5.465 4.704 2.899 1.00 0.00 C ATOM 325 O TYR A 682 -6.630 4.313 2.827 1.00 0.00 O ATOM 326 CB TYR A 682 -3.737 4.364 1.121 1.00 0.00 C ATOM 327 CG TYR A 682 -2.705 3.456 0.490 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.400 3.421 0.963 1.00 0.00 C ATOM 329 CD2 TYR A 682 -3.038 2.634 -0.579 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.454 2.593 0.388 1.00 0.00 C ATOM 331 CE2 TYR A 682 -2.099 1.802 -1.159 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.808 1.786 -0.672 1.00 0.00 C ATOM 333 OH TYR A 682 0.131 0.960 -1.247 1.00 0.00 O ATOM 0 H TYR A 682 -5.733 2.347 1.984 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.533 3.837 3.194 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.552 4.520 0.414 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.286 5.338 1.308 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.119 4.051 1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -4.047 2.645 -0.963 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.557 2.578 0.767 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.374 1.168 -1.989 1.00 0.00 H new ATOM 0 HH TYR A 682 -0.281 0.457 -1.980 1.00 0.00 H new ATOM 343 N CYS A 683 -5.128 5.897 3.377 1.00 0.00 N ATOM 344 CA CYS A 683 -6.133 6.840 3.860 1.00 0.00 C ATOM 345 C CYS A 683 -6.523 7.843 2.773 1.00 0.00 C ATOM 346 O CYS A 683 -7.537 8.531 2.894 1.00 0.00 O ATOM 347 CB CYS A 683 -5.616 7.581 5.093 1.00 0.00 C ATOM 348 SG CYS A 683 -4.233 8.695 4.756 1.00 0.00 S ATOM 0 H CYS A 683 -4.168 6.235 3.441 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.022 6.270 4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.434 8.155 5.528 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.307 6.850 5.840 1.00 0.00 H new ATOM 353 N GLY A 684 -5.717 7.930 1.718 1.00 0.00 N ATOM 354 CA GLY A 684 -6.010 8.861 0.643 1.00 0.00 C ATOM 355 C GLY A 684 -5.295 8.514 -0.649 1.00 0.00 C ATOM 356 O GLY A 684 -4.524 7.556 -0.704 1.00 0.00 O ATOM 0 H GLY A 684 -4.871 7.375 1.589 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.085 8.876 0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.724 9.867 0.952 1.00 0.00 H new ATOM 360 N SER A 685 -5.558 9.295 -1.692 1.00 0.00 N ATOM 361 CA SER A 685 -4.941 9.073 -2.995 1.00 0.00 C ATOM 362 C SER A 685 -3.444 9.361 -2.953 1.00 0.00 C ATOM 363 O SER A 685 -2.648 8.640 -3.556 1.00 0.00 O ATOM 364 CB SER A 685 -5.610 9.950 -4.054 1.00 0.00 C ATOM 365 OG SER A 685 -6.898 9.459 -4.384 1.00 0.00 O ATOM 0 H SER A 685 -6.196 10.090 -1.660 1.00 0.00 H new ATOM 0 HA SER A 685 -5.080 8.024 -3.257 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.691 10.973 -3.686 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.989 9.982 -4.949 1.00 0.00 H new ATOM 0 HG SER A 685 -7.305 10.038 -5.062 1.00 0.00 H new ATOM 371 N PHE A 686 -3.063 10.418 -2.241 1.00 0.00 N ATOM 372 CA PHE A 686 -1.657 10.795 -2.130 1.00 0.00 C ATOM 373 C PHE A 686 -0.849 9.676 -1.480 1.00 0.00 C ATOM 374 O PHE A 686 0.225 9.313 -1.961 1.00 0.00 O ATOM 375 CB PHE A 686 -1.512 12.088 -1.325 1.00 0.00 C ATOM 376 CG PHE A 686 -1.907 11.953 0.119 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.238 12.025 0.498 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.946 11.756 1.098 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.603 11.902 1.825 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.305 11.632 2.426 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.635 11.705 2.791 1.00 0.00 C ATOM 0 H PHE A 686 -3.705 11.027 -1.734 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.269 10.963 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.476 12.424 -1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.123 12.863 -1.788 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.999 12.179 -0.253 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.096 11.699 0.819 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.644 11.960 2.107 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.546 11.478 3.179 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.918 11.608 3.829 1.00 0.00 H new ATOM 391 N CYS A 687 -1.373 9.134 -0.387 1.00 0.00 N ATOM 392 CA CYS A 687 -0.703 8.055 0.330 1.00 0.00 C ATOM 393 C CYS A 687 -0.469 6.858 -0.584 1.00 0.00 C ATOM 394 O CYS A 687 0.567 6.198 -0.504 1.00 0.00 O ATOM 395 CB CYS A 687 -1.528 7.631 1.544 1.00 0.00 C ATOM 396 SG CYS A 687 -1.126 8.539 3.053 1.00 0.00 S ATOM 0 H CYS A 687 -2.261 9.424 0.023 1.00 0.00 H new ATOM 0 HA CYS A 687 0.265 8.425 0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.586 7.769 1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.376 6.566 1.721 1.00 0.00 H new ATOM 401 N GLN A 688 -1.432 6.590 -1.457 1.00 0.00 N ATOM 402 CA GLN A 688 -1.322 5.480 -2.393 1.00 0.00 C ATOM 403 C GLN A 688 -0.224 5.752 -3.414 1.00 0.00 C ATOM 404 O GLN A 688 0.484 4.839 -3.837 1.00 0.00 O ATOM 405 CB GLN A 688 -2.657 5.250 -3.107 1.00 0.00 C ATOM 406 CG GLN A 688 -2.695 3.973 -3.928 1.00 0.00 C ATOM 407 CD GLN A 688 -3.858 3.938 -4.899 1.00 0.00 C ATOM 408 OE1 GLN A 688 -3.704 4.245 -6.082 1.00 0.00 O ATOM 409 NE2 GLN A 688 -5.032 3.564 -4.404 1.00 0.00 N ATOM 0 H GLN A 688 -2.296 7.126 -1.536 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.064 4.582 -1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.455 5.219 -2.366 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.861 6.098 -3.760 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.761 3.874 -4.482 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.761 3.116 -3.257 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -5.115 3.318 -3.418 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.851 3.523 -5.010 1.00 0.00 H new ATOM 418 N HIS A 689 -0.087 7.017 -3.802 1.00 0.00 N ATOM 419 CA HIS A 689 0.929 7.415 -4.770 1.00 0.00 C ATOM 420 C HIS A 689 2.323 7.356 -4.151 1.00 0.00 C ATOM 421 O HIS A 689 3.283 6.940 -4.800 1.00 0.00 O ATOM 422 CB HIS A 689 0.647 8.828 -5.285 1.00 0.00 C ATOM 423 CG HIS A 689 -0.155 8.854 -6.550 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.526 8.994 -6.570 1.00 0.00 N ATOM 425 CD2 HIS A 689 0.231 8.759 -7.845 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.950 8.982 -7.822 1.00 0.00 C ATOM 427 NE2 HIS A 689 -0.904 8.841 -8.613 1.00 0.00 N ATOM 0 H HIS A 689 -0.667 7.783 -3.461 1.00 0.00 H new ATOM 0 HA HIS A 689 0.892 6.717 -5.606 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.115 9.387 -4.515 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.594 9.340 -5.454 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -2.121 9.092 -5.747 1.00 0.00 H new ATOM 0 HD2 HIS A 689 1.242 8.641 -8.206 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.977 9.072 -8.142 1.00 0.00 H new ATOM 436 N LYS A 690 2.425 7.770 -2.892 1.00 0.00 N ATOM 437 CA LYS A 690 3.701 7.759 -2.186 1.00 0.00 C ATOM 438 C LYS A 690 4.202 6.330 -2.009 1.00 0.00 C ATOM 439 O LYS A 690 5.385 6.046 -2.201 1.00 0.00 O ATOM 440 CB LYS A 690 3.561 8.437 -0.822 1.00 0.00 C ATOM 441 CG LYS A 690 3.048 9.866 -0.904 1.00 0.00 C ATOM 442 CD LYS A 690 4.188 10.859 -1.067 1.00 0.00 C ATOM 443 CE LYS A 690 3.673 12.246 -1.415 1.00 0.00 C ATOM 444 NZ LYS A 690 4.600 13.314 -0.949 1.00 0.00 N ATOM 0 H LYS A 690 1.640 8.117 -2.340 1.00 0.00 H new ATOM 0 HA LYS A 690 4.427 8.313 -2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.883 7.851 -0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.530 8.436 -0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 690 2.360 9.959 -1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.484 10.103 -0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 690 4.766 10.905 -0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 690 4.864 10.514 -1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.542 12.325 -2.494 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.692 12.393 -0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.214 14.245 -1.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 4.706 13.255 0.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.529 13.189 -1.400 1.00 0.00 H new ATOM 458 N ASP A 691 3.292 5.434 -1.647 1.00 0.00 N ATOM 459 CA ASP A 691 3.632 4.031 -1.448 1.00 0.00 C ATOM 460 C ASP A 691 3.564 3.260 -2.765 1.00 0.00 C ATOM 461 O ASP A 691 4.104 2.161 -2.880 1.00 0.00 O ATOM 462 CB ASP A 691 2.692 3.396 -0.423 1.00 0.00 C ATOM 463 CG ASP A 691 2.593 4.209 0.853 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.646 4.469 1.475 1.00 0.00 O ATOM 465 OD2 ASP A 691 1.465 4.587 1.231 1.00 0.00 O ATOM 0 H ASP A 691 2.310 5.655 -1.485 1.00 0.00 H new ATOM 0 HA ASP A 691 4.654 3.982 -1.072 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.699 3.290 -0.861 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.044 2.392 -0.185 1.00 0.00 H new ATOM 470 N TRP A 692 2.883 3.839 -3.752 1.00 0.00 N ATOM 471 CA TRP A 692 2.723 3.211 -5.060 1.00 0.00 C ATOM 472 C TRP A 692 4.069 2.797 -5.654 1.00 0.00 C ATOM 473 O TRP A 692 4.204 1.687 -6.170 1.00 0.00 O ATOM 474 CB TRP A 692 1.982 4.175 -5.999 1.00 0.00 C ATOM 475 CG TRP A 692 2.346 4.046 -7.450 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.707 5.060 -8.286 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.383 2.847 -8.233 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.968 4.571 -9.541 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.776 3.214 -9.537 1.00 0.00 C ATOM 480 CE3 TRP A 692 2.124 1.501 -7.962 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.915 2.282 -10.562 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.263 0.578 -8.981 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.655 0.972 -10.267 1.00 0.00 C ATOM 0 H TRP A 692 2.430 4.749 -3.668 1.00 0.00 H new ATOM 0 HA TRP A 692 2.135 2.301 -4.940 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.910 4.011 -5.892 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.182 5.197 -5.678 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.778 6.099 -8.001 1.00 0.00 H new ATOM 0 HE1 TRP A 692 3.258 5.127 -10.346 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.821 1.188 -6.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 3.217 2.583 -11.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 2.066 -0.465 -8.783 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.754 0.226 -11.042 1.00 0.00 H new ATOM 494 N GLU A 693 5.062 3.679 -5.589 1.00 0.00 N ATOM 495 CA GLU A 693 6.378 3.361 -6.137 1.00 0.00 C ATOM 496 C GLU A 693 6.923 2.081 -5.511 1.00 0.00 C ATOM 497 O GLU A 693 7.379 1.179 -6.209 1.00 0.00 O ATOM 498 CB GLU A 693 7.348 4.519 -5.895 1.00 0.00 C ATOM 499 CG GLU A 693 8.382 4.687 -6.997 1.00 0.00 C ATOM 500 CD GLU A 693 9.757 5.034 -6.460 1.00 0.00 C ATOM 501 OE1 GLU A 693 10.218 4.349 -5.523 1.00 0.00 O ATOM 502 OE2 GLU A 693 10.370 5.992 -6.975 1.00 0.00 O ATOM 0 H GLU A 693 4.984 4.606 -5.170 1.00 0.00 H new ATOM 0 HA GLU A 693 6.275 3.207 -7.211 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.779 5.444 -5.798 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.862 4.359 -4.947 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.444 3.765 -7.575 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.055 5.471 -7.680 1.00 0.00 H new ATOM 509 N LYS A 694 6.844 1.996 -4.190 1.00 0.00 N ATOM 510 CA LYS A 694 7.294 0.810 -3.472 1.00 0.00 C ATOM 511 C LYS A 694 6.343 -0.356 -3.722 1.00 0.00 C ATOM 512 O LYS A 694 6.758 -1.512 -3.784 1.00 0.00 O ATOM 513 CB LYS A 694 7.388 1.099 -1.973 1.00 0.00 C ATOM 514 CG LYS A 694 8.650 1.847 -1.575 1.00 0.00 C ATOM 515 CD LYS A 694 8.397 3.340 -1.444 1.00 0.00 C ATOM 516 CE LYS A 694 9.597 4.058 -0.849 1.00 0.00 C ATOM 517 NZ LYS A 694 10.489 4.617 -1.902 1.00 0.00 N ATOM 0 H LYS A 694 6.472 2.735 -3.593 1.00 0.00 H new ATOM 0 HA LYS A 694 8.284 0.539 -3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.519 1.682 -1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.347 0.157 -1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.022 1.456 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.427 1.673 -2.319 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.170 3.759 -2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 694 7.523 3.508 -0.815 1.00 0.00 H new ATOM 0 HE2 LYS A 694 9.253 4.863 -0.200 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.162 3.365 -0.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.295 5.098 -1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 10.838 3.846 -2.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 9.958 5.298 -2.482 1.00 0.00 H new ATOM 531 N HIS A 695 5.058 -0.037 -3.825 1.00 0.00 N ATOM 532 CA HIS A 695 4.018 -1.040 -4.025 1.00 0.00 C ATOM 533 C HIS A 695 4.203 -1.858 -5.303 1.00 0.00 C ATOM 534 O HIS A 695 3.816 -3.026 -5.348 1.00 0.00 O ATOM 535 CB HIS A 695 2.645 -0.369 -4.042 1.00 0.00 C ATOM 536 CG HIS A 695 1.519 -1.316 -3.772 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.620 -2.411 -2.943 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.248 -1.318 -4.242 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.434 -3.033 -2.938 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.435 -2.408 -3.710 1.00 0.00 N ATOM 0 H HIS A 695 4.708 0.920 -3.773 1.00 0.00 H new ATOM 0 HA HIS A 695 4.094 -1.736 -3.190 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.628 0.426 -3.297 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.490 0.101 -5.013 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.451 -2.697 -2.425 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.169 -0.589 -4.922 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.217 -3.929 -2.376 1.00 0.00 H new ATOM 548 N HIS A 696 4.771 -1.257 -6.346 1.00 0.00 N ATOM 549 CA HIS A 696 4.960 -1.975 -7.606 1.00 0.00 C ATOM 550 C HIS A 696 5.978 -3.105 -7.470 1.00 0.00 C ATOM 551 O HIS A 696 6.119 -3.929 -8.373 1.00 0.00 O ATOM 552 CB HIS A 696 5.361 -1.021 -8.742 1.00 0.00 C ATOM 553 CG HIS A 696 6.694 -0.349 -8.577 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.833 -0.994 -8.136 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.067 0.930 -8.829 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.843 -0.143 -8.122 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.406 1.029 -8.539 1.00 0.00 N ATOM 0 H HIS A 696 5.103 -0.293 -6.347 1.00 0.00 H new ATOM 0 HA HIS A 696 3.999 -2.422 -7.860 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.368 -1.580 -9.678 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.594 -0.252 -8.836 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.430 1.723 -9.191 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.855 -0.369 -7.820 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.971 1.873 -8.631 1.00 0.00 H new ATOM 566 N HIS A 697 6.671 -3.161 -6.334 1.00 0.00 N ATOM 567 CA HIS A 697 7.650 -4.215 -6.095 1.00 0.00 C ATOM 568 C HIS A 697 6.953 -5.537 -5.786 1.00 0.00 C ATOM 569 O HIS A 697 7.494 -6.610 -6.050 1.00 0.00 O ATOM 570 CB HIS A 697 8.578 -3.832 -4.941 1.00 0.00 C ATOM 571 CG HIS A 697 9.768 -3.031 -5.371 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.515 -3.335 -6.489 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.342 -1.933 -4.825 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.496 -2.459 -6.613 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.413 -1.598 -5.616 1.00 0.00 N ATOM 0 H HIS A 697 6.572 -2.492 -5.570 1.00 0.00 H new ATOM 0 HA HIS A 697 8.245 -4.337 -7.000 1.00 0.00 H new ATOM 0 HB2 HIS A 697 8.012 -3.261 -4.205 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.921 -4.740 -4.445 1.00 0.00 H new ATOM 0 HD2 HIS A 697 10.018 -1.417 -3.933 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.239 -2.449 -7.397 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.043 -0.811 -5.459 1.00 0.00 H new ATOM 584 N ILE A 698 5.754 -5.452 -5.213 1.00 0.00 N ATOM 585 CA ILE A 698 4.990 -6.644 -4.857 1.00 0.00 C ATOM 586 C ILE A 698 3.599 -6.648 -5.490 1.00 0.00 C ATOM 587 O ILE A 698 2.829 -7.587 -5.295 1.00 0.00 O ATOM 588 CB ILE A 698 4.840 -6.775 -3.328 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.083 -5.573 -2.759 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.205 -6.906 -2.669 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.585 -5.779 -2.692 1.00 0.00 C ATOM 0 H ILE A 698 5.292 -4.571 -4.986 1.00 0.00 H new ATOM 0 HA ILE A 698 5.554 -7.492 -5.245 1.00 0.00 H new ATOM 0 HB ILE A 698 4.266 -7.676 -3.114 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.457 -5.359 -1.758 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.294 -4.697 -3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.081 -6.997 -1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.711 -7.792 -3.052 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.803 -6.022 -2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.113 -4.887 -2.279 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.198 -5.963 -3.694 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.364 -6.635 -2.055 1.00 0.00 H new ATOM 603 N CYS A 699 3.274 -5.600 -6.245 1.00 0.00 N ATOM 604 CA CYS A 699 1.970 -5.507 -6.893 1.00 0.00 C ATOM 605 C CYS A 699 2.078 -5.817 -8.382 1.00 0.00 C ATOM 606 O CYS A 699 3.149 -5.693 -8.975 1.00 0.00 O ATOM 607 CB CYS A 699 1.372 -4.112 -6.690 1.00 0.00 C ATOM 608 SG CYS A 699 -0.425 -4.039 -6.899 1.00 0.00 S ATOM 0 H CYS A 699 3.893 -4.808 -6.422 1.00 0.00 H new ATOM 0 HA CYS A 699 1.312 -6.245 -6.435 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.625 -3.762 -5.689 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.837 -3.423 -7.395 1.00 0.00 H new ATOM 613 N GLY A 700 0.961 -6.222 -8.980 1.00 0.00 N ATOM 614 CA GLY A 700 0.953 -6.546 -10.393 1.00 0.00 C ATOM 615 C GLY A 700 0.495 -5.385 -11.254 1.00 0.00 C ATOM 616 O GLY A 700 -0.061 -5.587 -12.334 1.00 0.00 O ATOM 0 H GLY A 700 0.062 -6.331 -8.510 1.00 0.00 H new ATOM 0 HA2 GLY A 700 1.955 -6.847 -10.699 1.00 0.00 H new ATOM 0 HA3 GLY A 700 0.298 -7.400 -10.563 1.00 0.00 H new ATOM 620 N GLN A 701 0.731 -4.168 -10.778 1.00 0.00 N ATOM 621 CA GLN A 701 0.339 -2.970 -11.513 1.00 0.00 C ATOM 622 C GLN A 701 1.443 -2.537 -12.472 1.00 0.00 C ATOM 623 O GLN A 701 2.235 -1.648 -12.162 1.00 0.00 O ATOM 624 CB GLN A 701 0.014 -1.833 -10.542 1.00 0.00 C ATOM 625 CG GLN A 701 -1.444 -1.798 -10.113 1.00 0.00 C ATOM 626 CD GLN A 701 -2.150 -0.528 -10.546 1.00 0.00 C ATOM 627 OE1 GLN A 701 -2.085 -0.134 -11.710 1.00 0.00 O ATOM 628 NE2 GLN A 701 -2.830 0.120 -9.608 1.00 0.00 N ATOM 0 H GLN A 701 1.192 -3.984 -9.887 1.00 0.00 H new ATOM 0 HA GLN A 701 -0.552 -3.205 -12.095 1.00 0.00 H new ATOM 0 HB2 GLN A 701 0.642 -1.931 -9.657 1.00 0.00 H new ATOM 0 HB3 GLN A 701 0.269 -0.882 -11.010 1.00 0.00 H new ATOM 0 HG2 GLN A 701 -1.963 -2.659 -10.534 1.00 0.00 H new ATOM 0 HG3 GLN A 701 -1.502 -1.889 -9.028 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -2.857 -0.243 -8.655 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -3.326 0.981 -9.840 1.00 0.00 H new ATOM 637 N THR A 702 1.490 -3.172 -13.638 1.00 0.00 N ATOM 638 CA THR A 702 2.498 -2.852 -14.643 1.00 0.00 C ATOM 639 C THR A 702 1.846 -2.515 -15.980 1.00 0.00 C ATOM 640 O THR A 702 0.648 -2.718 -16.167 1.00 0.00 O ATOM 641 CB THR A 702 3.465 -4.025 -14.815 1.00 0.00 C ATOM 642 OG1 THR A 702 3.562 -4.774 -13.618 1.00 0.00 O ATOM 643 CG2 THR A 702 4.863 -3.595 -15.204 1.00 0.00 C ATOM 0 H THR A 702 0.842 -3.911 -13.911 1.00 0.00 H new ATOM 0 HA THR A 702 3.053 -1.979 -14.300 1.00 0.00 H new ATOM 0 HB THR A 702 3.050 -4.627 -15.624 1.00 0.00 H new ATOM 0 HG1 THR A 702 4.183 -5.520 -13.749 1.00 0.00 H new ATOM 0 HG21 THR A 702 5.498 -4.475 -15.310 1.00 0.00 H new ATOM 0 HG22 THR A 702 4.828 -3.057 -16.151 1.00 0.00 H new ATOM 0 HG23 THR A 702 5.271 -2.943 -14.432 1.00 0.00 H new ATOM 651 N LEU A 703 2.646 -1.999 -16.908 1.00 0.00 N ATOM 652 CA LEU A 703 2.150 -1.633 -18.229 1.00 0.00 C ATOM 653 C LEU A 703 2.308 -2.790 -19.210 1.00 0.00 C ATOM 654 O LEU A 703 3.402 -3.328 -19.378 1.00 0.00 O ATOM 655 CB LEU A 703 2.891 -0.400 -18.751 1.00 0.00 C ATOM 656 CG LEU A 703 2.545 0.913 -18.041 1.00 0.00 C ATOM 657 CD1 LEU A 703 3.804 1.585 -17.513 1.00 0.00 C ATOM 658 CD2 LEU A 703 1.795 1.847 -18.981 1.00 0.00 C ATOM 0 H LEU A 703 3.641 -1.825 -16.769 1.00 0.00 H new ATOM 0 HA LEU A 703 1.089 -1.400 -18.140 1.00 0.00 H new ATOM 0 HB2 LEU A 703 3.963 -0.573 -18.659 1.00 0.00 H new ATOM 0 HB3 LEU A 703 2.676 -0.288 -19.814 1.00 0.00 H new ATOM 0 HG LEU A 703 1.898 0.684 -17.194 1.00 0.00 H new ATOM 0 HD11 LEU A 703 3.537 2.516 -17.012 1.00 0.00 H new ATOM 0 HD12 LEU A 703 4.301 0.922 -16.805 1.00 0.00 H new ATOM 0 HD13 LEU A 703 4.477 1.800 -18.343 1.00 0.00 H new ATOM 0 HD21 LEU A 703 1.558 2.774 -18.460 1.00 0.00 H new ATOM 0 HD22 LEU A 703 2.418 2.067 -19.848 1.00 0.00 H new ATOM 0 HD23 LEU A 703 0.872 1.369 -19.309 1.00 0.00 H new ATOM 670 N GLN A 704 1.209 -3.167 -19.854 1.00 0.00 N ATOM 671 CA GLN A 704 1.227 -4.261 -20.819 1.00 0.00 C ATOM 672 C GLN A 704 1.600 -3.756 -22.209 1.00 0.00 C ATOM 673 O GLN A 704 1.678 -2.549 -22.441 1.00 0.00 O ATOM 674 CB GLN A 704 -0.139 -4.951 -20.864 1.00 0.00 C ATOM 675 CG GLN A 704 -0.415 -5.831 -19.656 1.00 0.00 C ATOM 676 CD GLN A 704 0.042 -7.263 -19.862 1.00 0.00 C ATOM 677 OE1 GLN A 704 0.016 -7.780 -20.979 1.00 0.00 O ATOM 678 NE2 GLN A 704 0.464 -7.910 -18.782 1.00 0.00 N ATOM 0 H GLN A 704 0.295 -2.732 -19.726 1.00 0.00 H new ATOM 0 HA GLN A 704 1.981 -4.981 -20.500 1.00 0.00 H new ATOM 0 HB2 GLN A 704 -0.918 -4.192 -20.936 1.00 0.00 H new ATOM 0 HB3 GLN A 704 -0.201 -5.558 -21.767 1.00 0.00 H new ATOM 0 HG2 GLN A 704 0.090 -5.414 -18.784 1.00 0.00 H new ATOM 0 HG3 GLN A 704 -1.483 -5.822 -19.441 1.00 0.00 H new ATOM 0 HE21 GLN A 704 0.468 -7.442 -17.876 1.00 0.00 H new ATOM 0 HE22 GLN A 704 0.784 -8.875 -18.858 1.00 0.00 H new ATOM 687 N ALA A 705 1.830 -4.687 -23.128 1.00 0.00 N ATOM 688 CA ALA A 705 2.196 -4.336 -24.496 1.00 0.00 C ATOM 689 C ALA A 705 1.476 -5.227 -25.502 1.00 0.00 C ATOM 690 O ALA A 705 0.880 -6.239 -25.135 1.00 0.00 O ATOM 691 CB ALA A 705 3.702 -4.437 -24.681 1.00 0.00 C ATOM 0 H ALA A 705 1.770 -5.690 -22.951 1.00 0.00 H new ATOM 0 HA ALA A 705 1.887 -3.306 -24.676 1.00 0.00 H new ATOM 0 HB1 ALA A 705 3.961 -4.172 -25.706 1.00 0.00 H new ATOM 0 HB2 ALA A 705 4.200 -3.754 -23.993 1.00 0.00 H new ATOM 0 HB3 ALA A 705 4.026 -5.457 -24.477 1.00 0.00 H new ATOM 697 N GLN A 706 1.538 -4.844 -26.773 1.00 0.00 N ATOM 698 CA GLN A 706 0.892 -5.610 -27.833 1.00 0.00 C ATOM 699 C GLN A 706 1.927 -6.347 -28.680 1.00 0.00 C ATOM 700 O GLN A 706 1.680 -7.456 -29.152 1.00 0.00 O ATOM 701 CB GLN A 706 0.052 -4.685 -28.719 1.00 0.00 C ATOM 702 CG GLN A 706 -1.443 -4.797 -28.469 1.00 0.00 C ATOM 703 CD GLN A 706 -2.267 -4.271 -29.627 1.00 0.00 C ATOM 704 OE1 GLN A 706 -1.896 -4.429 -30.790 1.00 0.00 O ATOM 705 NE2 GLN A 706 -3.394 -3.642 -29.315 1.00 0.00 N ATOM 0 H GLN A 706 2.028 -4.009 -27.094 1.00 0.00 H new ATOM 0 HA GLN A 706 0.238 -6.348 -27.369 1.00 0.00 H new ATOM 0 HB2 GLN A 706 0.364 -3.654 -28.552 1.00 0.00 H new ATOM 0 HB3 GLN A 706 0.255 -4.914 -29.765 1.00 0.00 H new ATOM 0 HG2 GLN A 706 -1.701 -5.841 -28.289 1.00 0.00 H new ATOM 0 HG3 GLN A 706 -1.699 -4.245 -27.565 1.00 0.00 H new ATOM 0 HE21 GLN A 706 -3.664 -3.533 -28.337 1.00 0.00 H new ATOM 0 HE22 GLN A 706 -3.990 -3.268 -30.053 1.00 0.00 H new ATOM 714 N GLN A 707 3.085 -5.721 -28.867 1.00 0.00 N ATOM 715 CA GLN A 707 4.156 -6.318 -29.656 1.00 0.00 C ATOM 716 C GLN A 707 5.511 -5.739 -29.258 1.00 0.00 C ATOM 717 O GLN A 707 5.826 -4.593 -29.578 1.00 0.00 O ATOM 718 CB GLN A 707 3.905 -6.089 -31.149 1.00 0.00 C ATOM 719 CG GLN A 707 3.951 -7.364 -31.975 1.00 0.00 C ATOM 720 CD GLN A 707 3.114 -7.272 -33.236 1.00 0.00 C ATOM 721 OE1 GLN A 707 2.105 -7.963 -33.377 1.00 0.00 O ATOM 722 NE2 GLN A 707 3.530 -6.414 -34.161 1.00 0.00 N ATOM 0 H GLN A 707 3.305 -4.802 -28.483 1.00 0.00 H new ATOM 0 HA GLN A 707 4.168 -7.390 -29.458 1.00 0.00 H new ATOM 0 HB2 GLN A 707 2.931 -5.618 -31.277 1.00 0.00 H new ATOM 0 HB3 GLN A 707 4.650 -5.391 -31.531 1.00 0.00 H new ATOM 0 HG2 GLN A 707 4.985 -7.581 -32.244 1.00 0.00 H new ATOM 0 HG3 GLN A 707 3.598 -8.198 -31.369 1.00 0.00 H new ATOM 0 HE21 GLN A 707 4.372 -5.861 -34.002 1.00 0.00 H new ATOM 0 HE22 GLN A 707 3.007 -6.308 -35.030 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.208 7.653 4.907 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.644 -3.354 -5.052 1.00 0.00 ZN