USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=12 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 :FLIP no HD1:sc= -4.48! C(o=-6.1!,f=-4.5!) USER MOD Set 1.2: A 697 HIS :FLIP no HD1:sc= -0.0187 X(o=-4.6,f=-4.5) USER MOD Set 2.1: A 659 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 662 SER OG : rot -65:sc= 0.075 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 665 ASN : amide:sc= 0.0948 X(o=0.095,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 180:sc= 0.0113 USER MOD Single : A 675 SER OG : rot 180:sc= 0.00292 USER MOD Single : A 678 ASN : amide:sc= -0.13 K(o=-0.13,f=-2.1!) USER MOD Single : A 679 THR OG1 : rot 78:sc= 0.144 USER MOD Single : A 682 TYR OH : rot 180:sc=-0.00775 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.0164 X(o=-0.016,f=-0.23) USER MOD Single : A 689 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.015) 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 701 GLN : amide:sc= -0.472 K(o=-0.47,f=-3.7!) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 -0.823 -6.363 16.318 1.00 0.00 N ATOM 2 CA ASP A 658 -1.103 -6.207 14.895 1.00 0.00 C ATOM 3 C ASP A 658 -1.988 -4.990 14.646 1.00 0.00 C ATOM 4 O ASP A 658 -2.863 -4.671 15.452 1.00 0.00 O ATOM 5 CB ASP A 658 -1.778 -7.465 14.345 1.00 0.00 C ATOM 6 CG ASP A 658 -0.788 -8.420 13.709 1.00 0.00 C ATOM 7 OD1 ASP A 658 -0.311 -8.125 12.593 1.00 0.00 O ATOM 8 OD2 ASP A 658 -0.490 -9.465 14.326 1.00 0.00 O ATOM 0 HA ASP A 658 -0.155 -6.057 14.378 1.00 0.00 H new ATOM 0 HB2 ASP A 658 -2.303 -7.975 15.153 1.00 0.00 H new ATOM 0 HB3 ASP A 658 -2.528 -7.179 13.608 1.00 0.00 H new ATOM 13 N SER A 659 -1.754 -4.312 13.527 1.00 0.00 N ATOM 14 CA SER A 659 -2.529 -3.130 13.173 1.00 0.00 C ATOM 15 C SER A 659 -3.936 -3.516 12.728 1.00 0.00 C ATOM 16 O SER A 659 -4.154 -4.605 12.197 1.00 0.00 O ATOM 17 CB SER A 659 -1.825 -2.346 12.063 1.00 0.00 C ATOM 18 OG SER A 659 -1.132 -1.228 12.588 1.00 0.00 O ATOM 0 H SER A 659 -1.033 -4.562 12.850 1.00 0.00 H new ATOM 0 HA SER A 659 -2.608 -2.499 14.058 1.00 0.00 H new ATOM 0 HB2 SER A 659 -1.126 -2.998 11.540 1.00 0.00 H new ATOM 0 HB3 SER A 659 -2.558 -2.011 11.329 1.00 0.00 H new ATOM 0 HG SER A 659 -0.690 -0.745 11.859 1.00 0.00 H new ATOM 24 N SER A 660 -4.889 -2.616 12.946 1.00 0.00 N ATOM 25 CA SER A 660 -6.275 -2.861 12.568 1.00 0.00 C ATOM 26 C SER A 660 -6.749 -1.838 11.540 1.00 0.00 C ATOM 27 O SER A 660 -7.281 -0.786 11.896 1.00 0.00 O ATOM 28 CB SER A 660 -7.179 -2.818 13.801 1.00 0.00 C ATOM 29 OG SER A 660 -8.358 -3.579 13.597 1.00 0.00 O ATOM 0 H SER A 660 -4.726 -1.709 13.383 1.00 0.00 H new ATOM 0 HA SER A 660 -6.331 -3.853 12.120 1.00 0.00 H new ATOM 0 HB2 SER A 660 -6.639 -3.204 14.665 1.00 0.00 H new ATOM 0 HB3 SER A 660 -7.444 -1.785 14.026 1.00 0.00 H new ATOM 0 HG SER A 660 -8.918 -3.537 14.400 1.00 0.00 H new ATOM 35 N GLU A 661 -6.549 -2.153 10.265 1.00 0.00 N ATOM 36 CA GLU A 661 -6.954 -1.262 9.183 1.00 0.00 C ATOM 37 C GLU A 661 -6.208 0.067 9.265 1.00 0.00 C ATOM 38 O GLU A 661 -6.808 1.137 9.157 1.00 0.00 O ATOM 39 CB GLU A 661 -8.465 -1.020 9.231 1.00 0.00 C ATOM 40 CG GLU A 661 -9.113 -0.950 7.858 1.00 0.00 C ATOM 41 CD GLU A 661 -10.446 -1.671 7.807 1.00 0.00 C ATOM 42 OE1 GLU A 661 -10.503 -2.845 8.229 1.00 0.00 O ATOM 43 OE2 GLU A 661 -11.433 -1.062 7.342 1.00 0.00 O ATOM 0 H GLU A 661 -6.109 -3.019 9.955 1.00 0.00 H new ATOM 0 HA GLU A 661 -6.702 -1.741 8.237 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -8.935 -1.819 9.805 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.659 -0.089 9.763 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -9.258 0.094 7.581 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -8.440 -1.385 7.120 1.00 0.00 H new ATOM 50 N SER A 662 -4.895 -0.011 9.454 1.00 0.00 N ATOM 51 CA SER A 662 -4.063 1.183 9.549 1.00 0.00 C ATOM 52 C SER A 662 -3.411 1.497 8.207 1.00 0.00 C ATOM 53 O SER A 662 -3.201 0.602 7.387 1.00 0.00 O ATOM 54 CB SER A 662 -2.987 0.997 10.620 1.00 0.00 C ATOM 55 OG SER A 662 -3.521 1.183 11.920 1.00 0.00 O ATOM 0 H SER A 662 -4.384 -0.889 9.544 1.00 0.00 H new ATOM 0 HA SER A 662 -4.702 2.020 9.828 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.559 -0.002 10.539 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.176 1.706 10.452 1.00 0.00 H new ATOM 0 HG SER A 662 -3.817 2.112 12.022 1.00 0.00 H new ATOM 61 N CYS A 663 -3.092 2.767 7.984 1.00 0.00 N ATOM 62 CA CYS A 663 -2.463 3.190 6.737 1.00 0.00 C ATOM 63 C CYS A 663 -1.017 2.707 6.669 1.00 0.00 C ATOM 64 O CYS A 663 -0.239 2.909 7.601 1.00 0.00 O ATOM 65 CB CYS A 663 -2.511 4.714 6.617 1.00 0.00 C ATOM 66 SG CYS A 663 -2.059 5.351 4.986 1.00 0.00 S ATOM 0 H CYS A 663 -3.258 3.522 8.650 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.014 2.747 5.907 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.518 5.054 6.860 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.841 5.146 7.360 1.00 0.00 H new ATOM 71 N TRP A 664 -0.670 2.060 5.561 1.00 0.00 N ATOM 72 CA TRP A 664 0.677 1.535 5.367 1.00 0.00 C ATOM 73 C TRP A 664 1.739 2.625 5.521 1.00 0.00 C ATOM 74 O TRP A 664 2.912 2.325 5.741 1.00 0.00 O ATOM 75 CB TRP A 664 0.797 0.880 3.988 1.00 0.00 C ATOM 76 CG TRP A 664 0.018 -0.396 3.871 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.167 -0.687 4.481 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.370 -1.552 3.103 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.576 -1.953 4.140 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.649 -2.506 3.294 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.446 -1.875 2.269 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.621 -3.757 2.684 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.472 -3.118 1.665 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.443 -4.045 1.874 1.00 0.00 C ATOM 0 H TRP A 664 -1.305 1.886 4.782 1.00 0.00 H new ATOM 0 HA TRP A 664 0.852 0.787 6.140 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.450 1.581 3.229 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.847 0.677 3.779 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.705 -0.019 5.137 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.430 -2.408 4.463 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.242 -1.165 2.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.412 -4.475 2.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.299 -3.379 1.021 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.491 -5.007 1.386 1.00 0.00 H new ATOM 95 N ASN A 665 1.330 3.887 5.403 1.00 0.00 N ATOM 96 CA ASN A 665 2.256 5.007 5.531 1.00 0.00 C ATOM 97 C ASN A 665 1.986 5.796 6.813 1.00 0.00 C ATOM 98 O ASN A 665 2.854 5.911 7.678 1.00 0.00 O ATOM 99 CB ASN A 665 2.138 5.921 4.304 1.00 0.00 C ATOM 100 CG ASN A 665 2.784 7.280 4.511 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.007 7.412 4.467 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.960 8.296 4.739 1.00 0.00 N ATOM 0 H ASN A 665 0.364 4.158 5.219 1.00 0.00 H new ATOM 0 HA ASN A 665 3.271 4.614 5.587 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.601 5.431 3.447 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.084 6.059 4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.335 9.233 4.886 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.952 8.139 4.767 1.00 0.00 H new ATOM 109 N CYS A 666 0.790 6.368 6.904 1.00 0.00 N ATOM 110 CA CYS A 666 0.414 7.187 8.055 1.00 0.00 C ATOM 111 C CYS A 666 0.626 6.472 9.384 1.00 0.00 C ATOM 112 O CYS A 666 1.115 7.074 10.340 1.00 0.00 O ATOM 113 CB CYS A 666 -1.041 7.637 7.942 1.00 0.00 C ATOM 114 SG CYS A 666 -1.320 8.900 6.683 1.00 0.00 S ATOM 0 H CYS A 666 0.062 6.280 6.195 1.00 0.00 H new ATOM 0 HA CYS A 666 1.072 8.056 8.042 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.663 6.770 7.717 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.368 8.022 8.908 1.00 0.00 H new ATOM 119 N GLY A 667 0.255 5.197 9.459 1.00 0.00 N ATOM 120 CA GLY A 667 0.418 4.460 10.698 1.00 0.00 C ATOM 121 C GLY A 667 -0.714 4.715 11.679 1.00 0.00 C ATOM 122 O GLY A 667 -0.731 4.152 12.774 1.00 0.00 O ATOM 0 H GLY A 667 -0.152 4.665 8.690 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.471 3.394 10.479 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.365 4.738 11.161 1.00 0.00 H new ATOM 126 N ARG A 668 -1.662 5.567 11.290 1.00 0.00 N ATOM 127 CA ARG A 668 -2.796 5.891 12.148 1.00 0.00 C ATOM 128 C ARG A 668 -4.028 5.082 11.760 1.00 0.00 C ATOM 129 O ARG A 668 -4.471 4.209 12.509 1.00 0.00 O ATOM 130 CB ARG A 668 -3.109 7.387 12.073 1.00 0.00 C ATOM 131 CG ARG A 668 -3.796 7.925 13.318 1.00 0.00 C ATOM 132 CD ARG A 668 -4.956 8.841 12.965 1.00 0.00 C ATOM 133 NE ARG A 668 -4.510 10.047 12.270 1.00 0.00 N ATOM 134 CZ ARG A 668 -3.854 11.043 12.861 1.00 0.00 C ATOM 135 NH1 ARG A 668 -3.565 10.980 14.155 1.00 0.00 N ATOM 136 NH2 ARG A 668 -3.484 12.104 12.156 1.00 0.00 N ATOM 0 H ARG A 668 -1.665 6.043 10.388 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.526 5.633 13.172 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.182 7.937 11.913 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.744 7.574 11.207 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -4.159 7.093 13.922 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.074 8.469 13.926 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.665 8.302 12.337 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.486 9.122 13.875 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.713 10.130 11.274 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -3.846 10.166 14.701 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -3.062 11.746 14.603 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -3.702 12.157 11.161 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -2.981 12.867 12.609 1.00 0.00 H new ATOM 150 N LYS A 669 -4.579 5.378 10.591 1.00 0.00 N ATOM 151 CA LYS A 669 -5.764 4.678 10.106 1.00 0.00 C ATOM 152 C LYS A 669 -5.892 4.790 8.590 1.00 0.00 C ATOM 153 O LYS A 669 -5.502 5.794 7.994 1.00 0.00 O ATOM 154 CB LYS A 669 -7.020 5.239 10.777 1.00 0.00 C ATOM 155 CG LYS A 669 -8.124 4.209 10.955 1.00 0.00 C ATOM 156 CD LYS A 669 -7.718 3.118 11.932 1.00 0.00 C ATOM 157 CE LYS A 669 -8.338 3.336 13.303 1.00 0.00 C ATOM 158 NZ LYS A 669 -9.526 2.464 13.520 1.00 0.00 N ATOM 0 H LYS A 669 -4.226 6.097 9.960 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.658 3.624 10.362 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.751 5.644 11.753 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.401 6.069 10.181 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.028 4.702 11.314 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.365 3.763 9.990 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.026 2.147 11.543 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -6.632 3.095 12.022 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -7.594 3.135 14.074 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -8.631 4.381 13.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -9.920 2.643 14.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.247 2.673 12.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -9.242 1.466 13.446 1.00 0.00 H new ATOM 172 N ALA A 670 -6.448 3.750 7.976 1.00 0.00 N ATOM 173 CA ALA A 670 -6.639 3.724 6.530 1.00 0.00 C ATOM 174 C ALA A 670 -8.039 3.233 6.175 1.00 0.00 C ATOM 175 O ALA A 670 -8.632 2.438 6.905 1.00 0.00 O ATOM 176 CB ALA A 670 -5.584 2.847 5.871 1.00 0.00 C ATOM 0 H ALA A 670 -6.775 2.913 8.458 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.531 4.741 6.154 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.740 2.838 4.792 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.593 3.243 6.091 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.662 1.831 6.257 1.00 0.00 H new ATOM 182 N SER A 671 -8.565 3.712 5.052 1.00 0.00 N ATOM 183 CA SER A 671 -9.900 3.324 4.608 1.00 0.00 C ATOM 184 C SER A 671 -9.887 2.801 3.172 1.00 0.00 C ATOM 185 O SER A 671 -10.695 1.948 2.807 1.00 0.00 O ATOM 186 CB SER A 671 -10.860 4.510 4.720 1.00 0.00 C ATOM 187 OG SER A 671 -10.246 5.706 4.269 1.00 0.00 O ATOM 0 H SER A 671 -8.088 4.368 4.434 1.00 0.00 H new ATOM 0 HA SER A 671 -10.241 2.517 5.257 1.00 0.00 H new ATOM 0 HB2 SER A 671 -11.757 4.313 4.132 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.178 4.629 5.756 1.00 0.00 H new ATOM 0 HG SER A 671 -10.880 6.449 4.349 1.00 0.00 H new ATOM 193 N GLU A 672 -8.974 3.324 2.359 1.00 0.00 N ATOM 194 CA GLU A 672 -8.873 2.910 0.962 1.00 0.00 C ATOM 195 C GLU A 672 -7.981 1.681 0.812 1.00 0.00 C ATOM 196 O GLU A 672 -7.050 1.475 1.589 1.00 0.00 O ATOM 197 CB GLU A 672 -8.328 4.057 0.108 1.00 0.00 C ATOM 198 CG GLU A 672 -9.065 5.371 0.312 1.00 0.00 C ATOM 199 CD GLU A 672 -8.844 6.346 -0.828 1.00 0.00 C ATOM 200 OE1 GLU A 672 -8.471 5.894 -1.932 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.043 7.561 -0.618 1.00 0.00 O ATOM 0 H GLU A 672 -8.296 4.032 2.641 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.874 2.649 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.273 4.202 0.340 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.388 3.776 -0.943 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.132 5.173 0.414 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.735 5.828 1.245 1.00 0.00 H new ATOM 208 N THR A 673 -8.284 0.867 -0.195 1.00 0.00 N ATOM 209 CA THR A 673 -7.522 -0.350 -0.459 1.00 0.00 C ATOM 210 C THR A 673 -7.151 -0.454 -1.936 1.00 0.00 C ATOM 211 O THR A 673 -7.953 -0.124 -2.810 1.00 0.00 O ATOM 212 CB THR A 673 -8.327 -1.580 -0.036 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.918 -1.379 1.236 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.497 -2.843 0.038 1.00 0.00 C ATOM 0 H THR A 673 -9.054 1.029 -0.844 1.00 0.00 H new ATOM 0 HA THR A 673 -6.602 -0.306 0.124 1.00 0.00 H new ATOM 0 HB THR A 673 -9.085 -1.708 -0.809 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.430 -2.176 1.488 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.129 -3.677 0.344 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.067 -3.054 -0.941 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.696 -2.710 0.765 1.00 0.00 H new ATOM 222 N CYS A 674 -5.932 -0.915 -2.209 1.00 0.00 N ATOM 223 CA CYS A 674 -5.457 -1.063 -3.583 1.00 0.00 C ATOM 224 C CYS A 674 -6.486 -1.787 -4.446 1.00 0.00 C ATOM 225 O CYS A 674 -6.868 -2.920 -4.155 1.00 0.00 O ATOM 226 CB CYS A 674 -4.130 -1.823 -3.610 1.00 0.00 C ATOM 227 SG CYS A 674 -3.304 -1.810 -5.220 1.00 0.00 S ATOM 0 H CYS A 674 -5.256 -1.192 -1.497 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.306 -0.064 -3.993 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.461 -1.390 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.309 -2.857 -3.314 1.00 0.00 H new ATOM 232 N SER A 675 -6.926 -1.129 -5.511 1.00 0.00 N ATOM 233 CA SER A 675 -7.904 -1.716 -6.417 1.00 0.00 C ATOM 234 C SER A 675 -7.245 -2.724 -7.359 1.00 0.00 C ATOM 235 O SER A 675 -7.927 -3.520 -8.005 1.00 0.00 O ATOM 236 CB SER A 675 -8.599 -0.621 -7.228 1.00 0.00 C ATOM 237 OG SER A 675 -8.717 0.574 -6.476 1.00 0.00 O ATOM 0 H SER A 675 -6.622 -0.190 -5.768 1.00 0.00 H new ATOM 0 HA SER A 675 -8.646 -2.242 -5.817 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.035 -0.426 -8.140 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.589 -0.962 -7.532 1.00 0.00 H new ATOM 0 HG SER A 675 -9.163 1.258 -7.017 1.00 0.00 H new ATOM 243 N GLY A 676 -5.916 -2.677 -7.440 1.00 0.00 N ATOM 244 CA GLY A 676 -5.194 -3.583 -8.314 1.00 0.00 C ATOM 245 C GLY A 676 -4.898 -4.926 -7.670 1.00 0.00 C ATOM 246 O GLY A 676 -4.833 -5.943 -8.360 1.00 0.00 O ATOM 0 H GLY A 676 -5.329 -2.028 -6.916 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.776 -3.743 -9.222 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.256 -3.117 -8.615 1.00 0.00 H new ATOM 250 N CYS A 677 -4.710 -4.941 -6.354 1.00 0.00 N ATOM 251 CA CYS A 677 -4.414 -6.186 -5.649 1.00 0.00 C ATOM 252 C CYS A 677 -5.383 -6.431 -4.491 1.00 0.00 C ATOM 253 O CYS A 677 -5.367 -7.502 -3.882 1.00 0.00 O ATOM 254 CB CYS A 677 -2.973 -6.181 -5.136 1.00 0.00 C ATOM 255 SG CYS A 677 -2.629 -4.907 -3.900 1.00 0.00 S ATOM 0 H CYS A 677 -4.756 -4.115 -5.758 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.538 -7.000 -6.363 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.749 -7.157 -4.707 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.299 -6.042 -5.981 1.00 0.00 H new ATOM 260 N ASN A 678 -6.228 -5.448 -4.185 1.00 0.00 N ATOM 261 CA ASN A 678 -7.195 -5.582 -3.099 1.00 0.00 C ATOM 262 C ASN A 678 -6.507 -5.932 -1.782 1.00 0.00 C ATOM 263 O ASN A 678 -7.114 -6.531 -0.895 1.00 0.00 O ATOM 264 CB ASN A 678 -8.232 -6.653 -3.444 1.00 0.00 C ATOM 265 CG ASN A 678 -9.370 -6.108 -4.284 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.563 -4.896 -4.378 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.133 -7.005 -4.899 1.00 0.00 N ATOM 0 H ASN A 678 -6.262 -4.553 -4.673 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.694 -4.621 -2.977 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.745 -7.466 -3.982 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.634 -7.075 -2.523 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.915 -6.698 -5.477 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -9.936 -8.000 -4.793 1.00 0.00 H new ATOM 274 N THR A 679 -5.235 -5.562 -1.663 1.00 0.00 N ATOM 275 CA THR A 679 -4.467 -5.846 -0.455 1.00 0.00 C ATOM 276 C THR A 679 -4.003 -4.559 0.219 1.00 0.00 C ATOM 277 O THR A 679 -4.394 -4.262 1.348 1.00 0.00 O ATOM 278 CB THR A 679 -3.260 -6.722 -0.789 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.575 -7.638 -1.822 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.753 -7.520 0.392 1.00 0.00 C ATOM 0 H THR A 679 -4.715 -5.066 -2.387 1.00 0.00 H new ATOM 0 HA THR A 679 -5.118 -6.379 0.238 1.00 0.00 H new ATOM 0 HB THR A 679 -2.479 -6.028 -1.100 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.568 -7.173 -2.685 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.896 -8.119 0.085 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.453 -6.840 1.189 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.544 -8.177 0.754 1.00 0.00 H new ATOM 288 N ALA A 680 -3.165 -3.799 -0.480 1.00 0.00 N ATOM 289 CA ALA A 680 -2.643 -2.542 0.049 1.00 0.00 C ATOM 290 C ALA A 680 -3.767 -1.663 0.591 1.00 0.00 C ATOM 291 O ALA A 680 -4.882 -1.678 0.073 1.00 0.00 O ATOM 292 CB ALA A 680 -1.859 -1.802 -1.025 1.00 0.00 C ATOM 0 H ALA A 680 -2.832 -4.032 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.972 -2.775 0.876 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.476 -0.867 -0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.026 -2.421 -1.359 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.513 -1.588 -1.870 1.00 0.00 H new ATOM 298 N ARG A 681 -3.465 -0.901 1.636 1.00 0.00 N ATOM 299 CA ARG A 681 -4.451 -0.019 2.249 1.00 0.00 C ATOM 300 C ARG A 681 -3.869 1.372 2.485 1.00 0.00 C ATOM 301 O ARG A 681 -2.702 1.511 2.850 1.00 0.00 O ATOM 302 CB ARG A 681 -4.942 -0.614 3.572 1.00 0.00 C ATOM 303 CG ARG A 681 -6.458 -0.664 3.689 1.00 0.00 C ATOM 304 CD ARG A 681 -6.939 -2.036 4.131 1.00 0.00 C ATOM 305 NE ARG A 681 -8.373 -2.211 3.908 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.043 -3.316 4.225 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.415 -4.347 4.778 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.345 -3.393 3.987 1.00 0.00 N ATOM 0 H ARG A 681 -2.545 -0.876 2.076 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.294 0.075 1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.544 -1.623 3.677 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.541 -0.025 4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.794 0.088 4.404 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.906 -0.413 2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.391 -2.805 3.587 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.717 -2.175 5.189 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.890 -1.441 3.484 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.413 -4.295 4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -8.934 -5.191 5.019 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.833 -2.605 3.561 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -10.859 -4.240 4.230 1.00 0.00 H new ATOM 322 N TYR A 682 -4.689 2.397 2.277 1.00 0.00 N ATOM 323 CA TYR A 682 -4.257 3.776 2.468 1.00 0.00 C ATOM 324 C TYR A 682 -5.428 4.652 2.906 1.00 0.00 C ATOM 325 O TYR A 682 -6.587 4.245 2.823 1.00 0.00 O ATOM 326 CB TYR A 682 -3.647 4.328 1.179 1.00 0.00 C ATOM 327 CG TYR A 682 -2.607 3.418 0.563 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.298 3.411 1.028 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.934 2.566 -0.485 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.345 2.582 0.468 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.987 1.733 -1.051 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.695 1.746 -0.570 1.00 0.00 C ATOM 333 OH TYR A 682 0.252 0.918 -1.131 1.00 0.00 O ATOM 0 H TYR A 682 -5.658 2.298 1.975 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.499 3.789 3.251 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.443 4.499 0.454 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.192 5.296 1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.020 4.065 1.841 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.945 2.554 -0.864 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.668 2.589 0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.257 1.076 -1.865 1.00 0.00 H new ATOM 0 HH TYR A 682 -0.157 0.393 -1.850 1.00 0.00 H new ATOM 343 N CYS A 683 -5.112 5.855 3.376 1.00 0.00 N ATOM 344 CA CYS A 683 -6.135 6.791 3.832 1.00 0.00 C ATOM 345 C CYS A 683 -6.508 7.792 2.738 1.00 0.00 C ATOM 346 O CYS A 683 -7.532 8.470 2.834 1.00 0.00 O ATOM 347 CB CYS A 683 -5.650 7.538 5.075 1.00 0.00 C ATOM 348 SG CYS A 683 -4.267 8.658 4.768 1.00 0.00 S ATOM 0 H CYS A 683 -4.157 6.205 3.451 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.026 6.213 4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.481 8.109 5.490 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.354 6.810 5.831 1.00 0.00 H new ATOM 353 N GLY A 684 -5.677 7.890 1.703 1.00 0.00 N ATOM 354 CA GLY A 684 -5.953 8.820 0.624 1.00 0.00 C ATOM 355 C GLY A 684 -5.205 8.484 -0.651 1.00 0.00 C ATOM 356 O GLY A 684 -4.424 7.534 -0.692 1.00 0.00 O ATOM 0 H GLY A 684 -4.822 7.345 1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.024 8.825 0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.684 9.827 0.942 1.00 0.00 H new ATOM 360 N SER A 685 -5.448 9.271 -1.697 1.00 0.00 N ATOM 361 CA SER A 685 -4.797 9.059 -2.985 1.00 0.00 C ATOM 362 C SER A 685 -3.304 9.359 -2.903 1.00 0.00 C ATOM 363 O SER A 685 -2.486 8.642 -3.480 1.00 0.00 O ATOM 364 CB SER A 685 -5.447 9.936 -4.057 1.00 0.00 C ATOM 365 OG SER A 685 -4.780 9.800 -5.300 1.00 0.00 O ATOM 0 H SER A 685 -6.092 10.062 -1.676 1.00 0.00 H new ATOM 0 HA SER A 685 -4.921 8.010 -3.256 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.495 9.660 -4.171 1.00 0.00 H new ATOM 0 HB3 SER A 685 -5.425 10.979 -3.741 1.00 0.00 H new ATOM 0 HG SER A 685 -5.215 10.369 -5.969 1.00 0.00 H new ATOM 371 N PHE A 686 -2.952 10.422 -2.186 1.00 0.00 N ATOM 372 CA PHE A 686 -1.554 10.809 -2.036 1.00 0.00 C ATOM 373 C PHE A 686 -0.758 9.699 -1.357 1.00 0.00 C ATOM 374 O PHE A 686 0.330 9.339 -1.806 1.00 0.00 O ATOM 375 CB PHE A 686 -1.441 12.111 -1.236 1.00 0.00 C ATOM 376 CG PHE A 686 -1.859 11.978 0.202 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.199 12.017 0.556 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.911 11.818 1.200 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.584 11.897 1.877 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.291 11.700 2.523 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.629 11.738 2.862 1.00 0.00 C ATOM 0 H PHE A 686 -3.613 11.029 -1.701 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.137 10.974 -3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.410 12.461 -1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.055 12.875 -1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.950 12.143 -0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.137 11.785 0.941 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.631 11.927 2.140 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.542 11.578 3.292 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.928 11.644 3.895 1.00 0.00 H new ATOM 391 N CYS A 687 -1.311 9.160 -0.276 1.00 0.00 N ATOM 392 CA CYS A 687 -0.656 8.088 0.465 1.00 0.00 C ATOM 393 C CYS A 687 -0.428 6.875 -0.429 1.00 0.00 C ATOM 394 O CYS A 687 0.619 6.231 -0.363 1.00 0.00 O ATOM 395 CB CYS A 687 -1.495 7.690 1.678 1.00 0.00 C ATOM 396 SG CYS A 687 -1.099 8.617 3.175 1.00 0.00 S ATOM 0 H CYS A 687 -2.212 9.448 0.107 1.00 0.00 H new ATOM 0 HA CYS A 687 0.312 8.455 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.549 7.834 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.354 6.627 1.872 1.00 0.00 H new ATOM 401 N GLN A 688 -1.409 6.576 -1.273 1.00 0.00 N ATOM 402 CA GLN A 688 -1.308 5.448 -2.187 1.00 0.00 C ATOM 403 C GLN A 688 -0.263 5.729 -3.262 1.00 0.00 C ATOM 404 O GLN A 688 0.433 4.823 -3.715 1.00 0.00 O ATOM 405 CB GLN A 688 -2.664 5.163 -2.836 1.00 0.00 C ATOM 406 CG GLN A 688 -2.680 3.902 -3.685 1.00 0.00 C ATOM 407 CD GLN A 688 -3.739 3.941 -4.769 1.00 0.00 C ATOM 408 OE1 GLN A 688 -3.823 4.901 -5.535 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.554 2.896 -4.839 1.00 0.00 N ATOM 0 H GLN A 688 -2.282 7.099 -1.342 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.001 4.570 -1.618 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.420 5.075 -2.055 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.946 6.013 -3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.701 3.765 -4.144 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.854 3.039 -3.043 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.448 2.122 -4.183 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.286 2.867 -5.549 1.00 0.00 H new ATOM 418 N HIS A 689 -0.160 6.994 -3.661 1.00 0.00 N ATOM 419 CA HIS A 689 0.802 7.400 -4.680 1.00 0.00 C ATOM 420 C HIS A 689 2.225 7.358 -4.133 1.00 0.00 C ATOM 421 O HIS A 689 3.154 6.944 -4.827 1.00 0.00 O ATOM 422 CB HIS A 689 0.477 8.807 -5.186 1.00 0.00 C ATOM 423 CG HIS A 689 -0.321 8.817 -6.454 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.392 9.660 -6.663 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.198 8.079 -7.583 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.894 9.440 -7.866 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.187 8.487 -8.445 1.00 0.00 N ATOM 0 H HIS A 689 -0.731 7.755 -3.294 1.00 0.00 H new ATOM 0 HA HIS A 689 0.732 6.698 -5.511 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.075 9.343 -4.414 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.408 9.350 -5.348 1.00 0.00 H new ATOM 0 HD2 HIS A 689 0.540 7.313 -7.771 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.739 9.953 -8.301 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -1.349 8.114 -9.381 1.00 0.00 H new ATOM 436 N LYS A 690 2.390 7.786 -2.886 1.00 0.00 N ATOM 437 CA LYS A 690 3.701 7.793 -2.248 1.00 0.00 C ATOM 438 C LYS A 690 4.231 6.372 -2.096 1.00 0.00 C ATOM 439 O LYS A 690 5.407 6.105 -2.345 1.00 0.00 O ATOM 440 CB LYS A 690 3.625 8.475 -0.880 1.00 0.00 C ATOM 441 CG LYS A 690 4.047 9.935 -0.904 1.00 0.00 C ATOM 442 CD LYS A 690 4.309 10.463 0.498 1.00 0.00 C ATOM 443 CE LYS A 690 3.135 11.278 1.016 1.00 0.00 C ATOM 444 NZ LYS A 690 2.871 11.018 2.458 1.00 0.00 N ATOM 0 H LYS A 690 1.632 8.132 -2.297 1.00 0.00 H new ATOM 0 HA LYS A 690 4.387 8.354 -2.883 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.604 8.407 -0.506 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.259 7.934 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.947 10.045 -1.509 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.269 10.532 -1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 690 4.499 9.628 1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.208 11.080 0.493 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.337 12.339 0.870 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.244 11.040 0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 2.063 11.593 2.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 2.653 10.010 2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 3.712 11.269 3.016 1.00 0.00 H new ATOM 458 N ASP A 691 3.352 5.463 -1.689 1.00 0.00 N ATOM 459 CA ASP A 691 3.723 4.065 -1.506 1.00 0.00 C ATOM 460 C ASP A 691 3.585 3.286 -2.812 1.00 0.00 C ATOM 461 O ASP A 691 4.135 2.195 -2.953 1.00 0.00 O ATOM 462 CB ASP A 691 2.852 3.425 -0.423 1.00 0.00 C ATOM 463 CG ASP A 691 3.098 4.023 0.947 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.229 5.262 1.039 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.160 3.254 1.928 1.00 0.00 O ATOM 0 H ASP A 691 2.376 5.670 -1.479 1.00 0.00 H new ATOM 0 HA ASP A 691 4.767 4.030 -1.194 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.801 3.548 -0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.049 2.353 -0.389 1.00 0.00 H new ATOM 470 N TRP A 692 2.835 3.844 -3.759 1.00 0.00 N ATOM 471 CA TRP A 692 2.607 3.200 -5.048 1.00 0.00 C ATOM 472 C TRP A 692 3.918 2.807 -5.729 1.00 0.00 C ATOM 473 O TRP A 692 4.042 1.693 -6.238 1.00 0.00 O ATOM 474 CB TRP A 692 1.784 4.137 -5.947 1.00 0.00 C ATOM 475 CG TRP A 692 2.055 4.002 -7.418 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.326 5.018 -8.286 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.080 2.796 -8.190 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.518 4.523 -9.550 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.374 3.159 -9.521 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.886 1.445 -7.890 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.477 2.221 -10.544 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.988 0.514 -8.908 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.281 0.906 -10.220 1.00 0.00 C ATOM 0 H TRP A 692 2.372 4.747 -3.656 1.00 0.00 H new ATOM 0 HA TRP A 692 2.051 2.278 -4.878 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.725 3.950 -5.769 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.980 5.167 -5.649 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.381 6.062 -8.017 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.733 5.079 -10.378 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.660 1.133 -6.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.703 2.520 -11.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.839 -0.533 -8.687 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.354 0.155 -10.992 1.00 0.00 H new ATOM 494 N GLU A 693 4.892 3.713 -5.751 1.00 0.00 N ATOM 495 CA GLU A 693 6.168 3.416 -6.394 1.00 0.00 C ATOM 496 C GLU A 693 6.805 2.166 -5.789 1.00 0.00 C ATOM 497 O GLU A 693 7.213 1.257 -6.508 1.00 0.00 O ATOM 498 CB GLU A 693 7.118 4.609 -6.265 1.00 0.00 C ATOM 499 CG GLU A 693 7.608 5.144 -7.600 1.00 0.00 C ATOM 500 CD GLU A 693 6.740 6.267 -8.133 1.00 0.00 C ATOM 501 OE1 GLU A 693 6.192 7.034 -7.314 1.00 0.00 O ATOM 502 OE2 GLU A 693 6.606 6.378 -9.370 1.00 0.00 O ATOM 0 H GLU A 693 4.825 4.643 -5.339 1.00 0.00 H new ATOM 0 HA GLU A 693 5.981 3.227 -7.451 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.611 5.410 -5.726 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.978 4.315 -5.663 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.632 5.502 -7.490 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.631 4.332 -8.326 1.00 0.00 H new ATOM 509 N LYS A 694 6.852 2.109 -4.464 1.00 0.00 N ATOM 510 CA LYS A 694 7.400 0.949 -3.770 1.00 0.00 C ATOM 511 C LYS A 694 6.455 -0.241 -3.899 1.00 0.00 C ATOM 512 O LYS A 694 6.886 -1.390 -3.991 1.00 0.00 O ATOM 513 CB LYS A 694 7.654 1.269 -2.293 1.00 0.00 C ATOM 514 CG LYS A 694 6.442 1.823 -1.563 1.00 0.00 C ATOM 515 CD LYS A 694 6.770 2.162 -0.117 1.00 0.00 C ATOM 516 CE LYS A 694 5.586 1.908 0.803 1.00 0.00 C ATOM 517 NZ LYS A 694 5.928 0.959 1.899 1.00 0.00 N ATOM 0 H LYS A 694 6.518 2.851 -3.849 1.00 0.00 H new ATOM 0 HA LYS A 694 8.353 0.692 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 694 7.987 0.362 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 694 8.468 1.990 -2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 694 6.084 2.716 -2.075 1.00 0.00 H new ATOM 0 HG3 LYS A 694 5.633 1.093 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 694 7.621 1.566 0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 694 7.067 3.208 -0.047 1.00 0.00 H new ATOM 0 HE2 LYS A 694 5.250 2.852 1.232 1.00 0.00 H new ATOM 0 HE3 LYS A 694 4.755 1.508 0.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 5.095 0.812 2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 6.224 0.049 1.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 6.704 1.352 2.469 1.00 0.00 H new ATOM 531 N HIS A 695 5.159 0.054 -3.879 1.00 0.00 N ATOM 532 CA HIS A 695 4.121 -0.968 -3.964 1.00 0.00 C ATOM 533 C HIS A 695 4.209 -1.788 -5.249 1.00 0.00 C ATOM 534 O HIS A 695 3.847 -2.964 -5.262 1.00 0.00 O ATOM 535 CB HIS A 695 2.743 -0.315 -3.863 1.00 0.00 C ATOM 536 CG HIS A 695 1.628 -1.295 -3.692 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.659 -2.350 -2.807 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.427 -1.367 -4.317 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.502 -3.016 -2.920 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.282 -2.459 -3.823 1.00 0.00 N ATOM 0 H HIS A 695 4.799 1.005 -3.804 1.00 0.00 H new ATOM 0 HA HIS A 695 4.275 -1.654 -3.131 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.739 0.378 -3.021 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.563 0.275 -4.762 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.427 -2.583 -2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 695 0.076 -0.685 -5.078 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.245 -3.894 -2.347 1.00 0.00 H new ATOM 548 N HIS A 696 4.675 -1.172 -6.334 1.00 0.00 N ATOM 549 CA HIS A 696 4.780 -1.874 -7.612 1.00 0.00 C ATOM 550 C HIS A 696 5.783 -3.025 -7.548 1.00 0.00 C ATOM 551 O HIS A 696 5.863 -3.834 -8.472 1.00 0.00 O ATOM 552 CB HIS A 696 5.144 -0.903 -8.745 1.00 0.00 C ATOM 553 CG HIS A 696 6.544 -0.358 -8.695 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.716 -0.920 -8.304 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 6.860 0.920 -9.114 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.701 0.019 -8.495 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.159 1.117 -8.985 1.00 0.00 N flip ATOM 0 H HIS A 696 4.983 -0.200 -6.355 1.00 0.00 H new ATOM 0 HA HIS A 696 3.800 -2.302 -7.825 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.003 -1.413 -9.698 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.445 -0.067 -8.724 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.154 1.646 -9.489 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.750 -0.120 -8.279 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.659 1.973 -9.224 1.00 0.00 H new ATOM 566 N HIS A 697 6.537 -3.107 -6.454 1.00 0.00 N ATOM 567 CA HIS A 697 7.514 -4.174 -6.282 1.00 0.00 C ATOM 568 C HIS A 697 6.825 -5.498 -5.959 1.00 0.00 C ATOM 569 O HIS A 697 7.364 -6.570 -6.234 1.00 0.00 O ATOM 570 CB HIS A 697 8.501 -3.816 -5.169 1.00 0.00 C ATOM 571 CG HIS A 697 9.608 -2.914 -5.618 1.00 0.00 C ATOM 572 ND1 HIS A 697 9.668 -1.563 -5.710 1.00 0.00 N flip ATOM 573 CD2 HIS A 697 10.836 -3.379 -6.039 1.00 0.00 C flip ATOM 574 CE1 HIS A 697 10.918 -1.243 -6.179 1.00 0.00 C flip ATOM 575 NE2 HIS A 697 11.603 -2.355 -6.369 1.00 0.00 N flip ATOM 0 H HIS A 697 6.489 -2.448 -5.677 1.00 0.00 H new ATOM 0 HA HIS A 697 8.058 -4.287 -7.219 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.959 -3.335 -4.355 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.931 -4.733 -4.767 1.00 0.00 H new ATOM 0 HD2 HIS A 697 11.126 -4.418 -6.091 1.00 0.00 H new ATOM 0 HE1 HIS A 697 11.282 -0.243 -6.363 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.562 -2.414 -6.712 1.00 0.00 H new ATOM 584 N ILE A 698 5.637 -5.418 -5.361 1.00 0.00 N ATOM 585 CA ILE A 698 4.888 -6.616 -4.991 1.00 0.00 C ATOM 586 C ILE A 698 3.502 -6.654 -5.636 1.00 0.00 C ATOM 587 O ILE A 698 2.746 -7.603 -5.429 1.00 0.00 O ATOM 588 CB ILE A 698 4.727 -6.724 -3.462 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.958 -5.516 -2.919 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.088 -6.839 -2.792 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.507 -5.814 -2.609 1.00 0.00 C ATOM 0 H ILE A 698 5.175 -4.540 -5.124 1.00 0.00 H new ATOM 0 HA ILE A 698 5.468 -7.461 -5.360 1.00 0.00 H new ATOM 0 HB ILE A 698 4.156 -7.624 -3.235 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.449 -5.160 -2.013 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.007 -4.707 -3.648 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.957 -6.914 -1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.600 -7.729 -3.158 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.684 -5.956 -3.024 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.024 -4.914 -2.229 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.001 -6.141 -3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.450 -6.602 -1.858 1.00 0.00 H new ATOM 603 N CYS A 699 3.167 -5.628 -6.416 1.00 0.00 N ATOM 604 CA CYS A 699 1.868 -5.572 -7.078 1.00 0.00 C ATOM 605 C CYS A 699 1.968 -6.078 -8.513 1.00 0.00 C ATOM 606 O CYS A 699 2.969 -5.854 -9.193 1.00 0.00 O ATOM 607 CB CYS A 699 1.319 -4.143 -7.061 1.00 0.00 C ATOM 608 SG CYS A 699 -0.487 -4.045 -7.115 1.00 0.00 S ATOM 0 H CYS A 699 3.774 -4.830 -6.603 1.00 0.00 H new ATOM 0 HA CYS A 699 1.182 -6.219 -6.531 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.673 -3.640 -6.161 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.727 -3.598 -7.912 1.00 0.00 H new ATOM 613 N GLY A 700 0.924 -6.768 -8.966 1.00 0.00 N ATOM 614 CA GLY A 700 0.917 -7.300 -10.316 1.00 0.00 C ATOM 615 C GLY A 700 0.375 -6.314 -11.331 1.00 0.00 C ATOM 616 O GLY A 700 -0.585 -6.608 -12.042 1.00 0.00 O ATOM 0 H GLY A 700 0.084 -6.967 -8.422 1.00 0.00 H new ATOM 0 HA2 GLY A 700 1.932 -7.582 -10.596 1.00 0.00 H new ATOM 0 HA3 GLY A 700 0.315 -8.208 -10.341 1.00 0.00 H new ATOM 620 N GLN A 701 0.994 -5.139 -11.401 1.00 0.00 N ATOM 621 CA GLN A 701 0.569 -4.107 -12.338 1.00 0.00 C ATOM 622 C GLN A 701 1.127 -4.377 -13.733 1.00 0.00 C ATOM 623 O GLN A 701 2.100 -5.113 -13.890 1.00 0.00 O ATOM 624 CB GLN A 701 1.024 -2.729 -11.853 1.00 0.00 C ATOM 625 CG GLN A 701 0.305 -2.256 -10.601 1.00 0.00 C ATOM 626 CD GLN A 701 -1.096 -1.752 -10.888 1.00 0.00 C ATOM 627 OE1 GLN A 701 -1.896 -2.435 -11.528 1.00 0.00 O ATOM 628 NE2 GLN A 701 -1.400 -0.549 -10.415 1.00 0.00 N ATOM 0 H GLN A 701 1.791 -4.879 -10.820 1.00 0.00 H new ATOM 0 HA GLN A 701 -0.520 -4.125 -12.391 1.00 0.00 H new ATOM 0 HB2 GLN A 701 2.096 -2.758 -11.657 1.00 0.00 H new ATOM 0 HB3 GLN A 701 0.865 -2.002 -12.650 1.00 0.00 H new ATOM 0 HG2 GLN A 701 0.252 -3.076 -9.885 1.00 0.00 H new ATOM 0 HG3 GLN A 701 0.884 -1.460 -10.132 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -0.706 -0.017 -9.890 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -2.327 -0.157 -10.577 1.00 0.00 H new ATOM 637 N THR A 702 0.502 -3.776 -14.740 1.00 0.00 N ATOM 638 CA THR A 702 0.937 -3.953 -16.122 1.00 0.00 C ATOM 639 C THR A 702 2.133 -3.058 -16.432 1.00 0.00 C ATOM 640 O THR A 702 2.097 -1.852 -16.192 1.00 0.00 O ATOM 641 CB THR A 702 -0.210 -3.643 -17.084 1.00 0.00 C ATOM 642 OG1 THR A 702 -1.352 -4.420 -16.769 1.00 0.00 O ATOM 643 CG2 THR A 702 0.136 -3.903 -18.534 1.00 0.00 C ATOM 0 H THR A 702 -0.306 -3.163 -14.626 1.00 0.00 H new ATOM 0 HA THR A 702 1.239 -4.992 -16.253 1.00 0.00 H new ATOM 0 HB THR A 702 -0.409 -2.578 -16.961 1.00 0.00 H new ATOM 0 HG1 THR A 702 -2.076 -4.206 -17.394 1.00 0.00 H new ATOM 0 HG21 THR A 702 -0.722 -3.662 -19.162 1.00 0.00 H new ATOM 0 HG22 THR A 702 0.983 -3.281 -18.823 1.00 0.00 H new ATOM 0 HG23 THR A 702 0.397 -4.953 -18.663 1.00 0.00 H new ATOM 651 N LEU A 703 3.191 -3.658 -16.968 1.00 0.00 N ATOM 652 CA LEU A 703 4.398 -2.915 -17.311 1.00 0.00 C ATOM 653 C LEU A 703 5.231 -3.676 -18.338 1.00 0.00 C ATOM 654 O LEU A 703 5.609 -3.130 -19.374 1.00 0.00 O ATOM 655 CB LEU A 703 5.230 -2.646 -16.055 1.00 0.00 C ATOM 656 CG LEU A 703 5.717 -1.202 -15.898 1.00 0.00 C ATOM 657 CD1 LEU A 703 5.108 -0.562 -14.659 1.00 0.00 C ATOM 658 CD2 LEU A 703 7.236 -1.152 -15.832 1.00 0.00 C ATOM 0 H LEU A 703 3.237 -4.656 -17.174 1.00 0.00 H new ATOM 0 HA LEU A 703 4.098 -1.963 -17.749 1.00 0.00 H new ATOM 0 HB2 LEU A 703 4.636 -2.910 -15.180 1.00 0.00 H new ATOM 0 HB3 LEU A 703 6.097 -3.307 -16.063 1.00 0.00 H new ATOM 0 HG LEU A 703 5.393 -0.636 -16.771 1.00 0.00 H new ATOM 0 HD11 LEU A 703 5.466 0.463 -14.565 1.00 0.00 H new ATOM 0 HD12 LEU A 703 4.022 -0.560 -14.747 1.00 0.00 H new ATOM 0 HD13 LEU A 703 5.399 -1.130 -13.776 1.00 0.00 H new ATOM 0 HD21 LEU A 703 7.561 -0.118 -15.721 1.00 0.00 H new ATOM 0 HD22 LEU A 703 7.583 -1.735 -14.979 1.00 0.00 H new ATOM 0 HD23 LEU A 703 7.654 -1.567 -16.749 1.00 0.00 H new ATOM 670 N GLN A 704 5.514 -4.940 -18.042 1.00 0.00 N ATOM 671 CA GLN A 704 6.303 -5.777 -18.939 1.00 0.00 C ATOM 672 C GLN A 704 5.730 -7.189 -19.010 1.00 0.00 C ATOM 673 O GLN A 704 6.466 -8.162 -19.168 1.00 0.00 O ATOM 674 CB GLN A 704 7.760 -5.829 -18.473 1.00 0.00 C ATOM 675 CG GLN A 704 8.762 -5.868 -19.615 1.00 0.00 C ATOM 676 CD GLN A 704 9.973 -6.722 -19.299 1.00 0.00 C ATOM 677 OE1 GLN A 704 10.568 -6.604 -18.227 1.00 0.00 O ATOM 678 NE2 GLN A 704 10.346 -7.590 -20.231 1.00 0.00 N ATOM 0 H GLN A 704 5.209 -5.407 -17.188 1.00 0.00 H new ATOM 0 HA GLN A 704 6.263 -5.337 -19.935 1.00 0.00 H new ATOM 0 HB2 GLN A 704 7.965 -4.958 -17.850 1.00 0.00 H new ATOM 0 HB3 GLN A 704 7.901 -6.710 -17.846 1.00 0.00 H new ATOM 0 HG2 GLN A 704 8.273 -6.254 -20.509 1.00 0.00 H new ATOM 0 HG3 GLN A 704 9.087 -4.853 -19.843 1.00 0.00 H new ATOM 0 HE21 GLN A 704 9.825 -7.655 -21.105 1.00 0.00 H new ATOM 0 HE22 GLN A 704 11.154 -8.192 -20.073 1.00 0.00 H new ATOM 687 N ALA A 705 4.409 -7.291 -18.894 1.00 0.00 N ATOM 688 CA ALA A 705 3.736 -8.584 -18.946 1.00 0.00 C ATOM 689 C ALA A 705 3.102 -8.817 -20.312 1.00 0.00 C ATOM 690 O ALA A 705 3.221 -7.986 -21.214 1.00 0.00 O ATOM 691 CB ALA A 705 2.682 -8.673 -17.852 1.00 0.00 C ATOM 0 H ALA A 705 3.785 -6.495 -18.764 1.00 0.00 H new ATOM 0 HA ALA A 705 4.482 -9.362 -18.783 1.00 0.00 H new ATOM 0 HB1 ALA A 705 2.187 -9.643 -17.902 1.00 0.00 H new ATOM 0 HB2 ALA A 705 3.158 -8.558 -16.878 1.00 0.00 H new ATOM 0 HB3 ALA A 705 1.945 -7.882 -17.991 1.00 0.00 H new ATOM 697 N GLN A 706 2.426 -9.952 -20.461 1.00 0.00 N ATOM 698 CA GLN A 706 1.773 -10.294 -21.719 1.00 0.00 C ATOM 699 C GLN A 706 2.790 -10.392 -22.851 1.00 0.00 C ATOM 700 O GLN A 706 3.916 -9.910 -22.731 1.00 0.00 O ATOM 701 CB GLN A 706 0.706 -9.253 -22.064 1.00 0.00 C ATOM 702 CG GLN A 706 -0.232 -9.687 -23.178 1.00 0.00 C ATOM 703 CD GLN A 706 -1.574 -8.986 -23.114 1.00 0.00 C ATOM 704 OE1 GLN A 706 -1.686 -7.803 -23.438 1.00 0.00 O ATOM 705 NE2 GLN A 706 -2.603 -9.714 -22.697 1.00 0.00 N ATOM 0 H GLN A 706 2.316 -10.650 -19.726 1.00 0.00 H new ATOM 0 HA GLN A 706 1.296 -11.267 -21.599 1.00 0.00 H new ATOM 0 HB2 GLN A 706 0.120 -9.037 -21.171 1.00 0.00 H new ATOM 0 HB3 GLN A 706 1.197 -8.325 -22.356 1.00 0.00 H new ATOM 0 HG2 GLN A 706 0.235 -9.483 -24.142 1.00 0.00 H new ATOM 0 HG3 GLN A 706 -0.386 -10.765 -23.120 1.00 0.00 H new ATOM 0 HE21 GLN A 706 -2.465 -10.691 -22.438 1.00 0.00 H new ATOM 0 HE22 GLN A 706 -3.532 -9.296 -22.635 1.00 0.00 H new ATOM 714 N GLN A 707 2.387 -11.020 -23.951 1.00 0.00 N ATOM 715 CA GLN A 707 3.263 -11.183 -25.105 1.00 0.00 C ATOM 716 C GLN A 707 2.717 -10.425 -26.312 1.00 0.00 C ATOM 717 O GLN A 707 1.807 -10.896 -26.994 1.00 0.00 O ATOM 718 CB GLN A 707 3.422 -12.668 -25.445 1.00 0.00 C ATOM 719 CG GLN A 707 4.781 -13.234 -25.067 1.00 0.00 C ATOM 720 CD GLN A 707 4.861 -13.633 -23.606 1.00 0.00 C ATOM 721 OE1 GLN A 707 4.226 -14.597 -23.178 1.00 0.00 O ATOM 722 NE2 GLN A 707 5.644 -12.890 -22.832 1.00 0.00 N ATOM 0 H GLN A 707 1.458 -11.425 -24.067 1.00 0.00 H new ATOM 0 HA GLN A 707 4.240 -10.770 -24.852 1.00 0.00 H new ATOM 0 HB2 GLN A 707 2.645 -13.235 -24.932 1.00 0.00 H new ATOM 0 HB3 GLN A 707 3.264 -12.807 -26.515 1.00 0.00 H new ATOM 0 HG2 GLN A 707 4.994 -14.103 -25.689 1.00 0.00 H new ATOM 0 HG3 GLN A 707 5.551 -12.493 -25.280 1.00 0.00 H new ATOM 0 HE21 GLN A 707 6.152 -12.100 -23.229 1.00 0.00 H new ATOM 0 HE22 GLN A 707 5.737 -13.110 -21.840 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.210 7.638 4.969 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.545 -3.297 -5.190 1.00 0.00 ZN