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= -3.57 K(o=-4.2,f=-6.3!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.632 K(o=-4.2,f=-5.3) USER MOD Set 2.1: A 688 GLN : amide:sc= -0.25 K(o=-0.29,f=-1.4!) USER MOD Set 2.2: A 689 HIS : no HD1:sc= -0.0432 X(o=-0.29,f=-0.45) 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 -51:sc= 0.288 USER MOD Single : A 665 ASN : amide:sc= 0.104 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 180:sc= 0 USER MOD Single : A 675 SER OG : rot 180:sc= 0.0495 USER MOD Single : A 678 ASN : amide:sc= -0.0434 K(o=-0.043,f=-0.66) USER MOD Single : A 679 THR OG1 : rot 80:sc= 0.172 USER MOD Single : A 682 TYR OH : rot 30:sc= -0.111 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 690 LYS NZ :NH3+ 167:sc= -0.0089 (180deg=-0.163) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 701 GLN : amide:sc= -0.264 K(o=-0.26,f=-3.3!) USER MOD Single : A 702 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 704 GLN : amide:sc= -0.0206 X(o=-0.021,f=0) USER MOD Single : A 706 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.025) USER MOD Single : A 707 GLN : amide:sc= -0.0513 K(o=-0.051,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 -3.900 -8.592 12.584 1.00 0.00 N ATOM 2 CA ASP A 658 -4.882 -9.414 11.887 1.00 0.00 C ATOM 3 C ASP A 658 -6.090 -8.580 11.468 1.00 0.00 C ATOM 4 O ASP A 658 -6.878 -8.147 12.308 1.00 0.00 O ATOM 5 CB ASP A 658 -5.332 -10.575 12.778 1.00 0.00 C ATOM 6 CG ASP A 658 -4.526 -11.836 12.535 1.00 0.00 C ATOM 7 OD1 ASP A 658 -3.412 -11.731 11.980 1.00 0.00 O ATOM 8 OD2 ASP A 658 -5.009 -12.928 12.901 1.00 0.00 O ATOM 0 HA ASP A 658 -4.412 -9.816 10.990 1.00 0.00 H new ATOM 0 HB2 ASP A 658 -5.239 -10.284 13.824 1.00 0.00 H new ATOM 0 HB3 ASP A 658 -6.387 -10.781 12.597 1.00 0.00 H new ATOM 13 N SER A 659 -6.228 -8.363 10.165 1.00 0.00 N ATOM 14 CA SER A 659 -7.340 -7.582 9.634 1.00 0.00 C ATOM 15 C SER A 659 -7.318 -6.159 10.184 1.00 0.00 C ATOM 16 O SER A 659 -8.366 -5.546 10.390 1.00 0.00 O ATOM 17 CB SER A 659 -8.671 -8.253 9.978 1.00 0.00 C ATOM 18 OG SER A 659 -8.967 -9.295 9.066 1.00 0.00 O ATOM 0 H SER A 659 -5.584 -8.716 9.457 1.00 0.00 H new ATOM 0 HA SER A 659 -7.233 -7.535 8.550 1.00 0.00 H new ATOM 0 HB2 SER A 659 -8.629 -8.653 10.991 1.00 0.00 H new ATOM 0 HB3 SER A 659 -9.470 -7.512 9.961 1.00 0.00 H new ATOM 0 HG SER A 659 -9.822 -9.709 9.308 1.00 0.00 H new ATOM 24 N SER A 660 -6.118 -5.639 10.420 1.00 0.00 N ATOM 25 CA SER A 660 -5.962 -4.287 10.946 1.00 0.00 C ATOM 26 C SER A 660 -6.352 -3.248 9.900 1.00 0.00 C ATOM 27 O SER A 660 -6.400 -3.543 8.706 1.00 0.00 O ATOM 28 CB SER A 660 -4.518 -4.057 11.397 1.00 0.00 C ATOM 29 OG SER A 660 -4.471 -3.270 12.574 1.00 0.00 O ATOM 0 H SER A 660 -5.240 -6.132 10.256 1.00 0.00 H new ATOM 0 HA SER A 660 -6.625 -4.179 11.804 1.00 0.00 H new ATOM 0 HB2 SER A 660 -4.033 -5.016 11.578 1.00 0.00 H new ATOM 0 HB3 SER A 660 -3.960 -3.562 10.602 1.00 0.00 H new ATOM 0 HG SER A 660 -3.538 -3.139 12.843 1.00 0.00 H new ATOM 35 N GLU A 661 -6.631 -2.031 10.356 1.00 0.00 N ATOM 36 CA GLU A 661 -7.017 -0.948 9.460 1.00 0.00 C ATOM 37 C GLU A 661 -6.105 0.262 9.642 1.00 0.00 C ATOM 38 O GLU A 661 -6.559 1.348 10.005 1.00 0.00 O ATOM 39 CB GLU A 661 -8.474 -0.550 9.706 1.00 0.00 C ATOM 40 CG GLU A 661 -9.462 -1.266 8.799 1.00 0.00 C ATOM 41 CD GLU A 661 -9.410 -0.763 7.370 1.00 0.00 C ATOM 42 OE1 GLU A 661 -8.350 -0.908 6.727 1.00 0.00 O ATOM 43 OE2 GLU A 661 -10.432 -0.225 6.893 1.00 0.00 O ATOM 0 H GLU A 661 -6.597 -1.770 11.342 1.00 0.00 H new ATOM 0 HA GLU A 661 -6.914 -1.303 8.435 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -8.729 -0.760 10.745 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.577 0.526 9.564 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -9.252 -2.336 8.812 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -10.471 -1.134 9.190 1.00 0.00 H new ATOM 50 N SER A 662 -4.815 0.067 9.387 1.00 0.00 N ATOM 51 CA SER A 662 -3.837 1.141 9.521 1.00 0.00 C ATOM 52 C SER A 662 -3.199 1.462 8.174 1.00 0.00 C ATOM 53 O SER A 662 -2.877 0.560 7.401 1.00 0.00 O ATOM 54 CB SER A 662 -2.756 0.750 10.531 1.00 0.00 C ATOM 55 OG SER A 662 -3.171 1.030 11.857 1.00 0.00 O ATOM 0 H SER A 662 -4.423 -0.825 9.086 1.00 0.00 H new ATOM 0 HA SER A 662 -4.354 2.031 9.880 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.530 -0.312 10.434 1.00 0.00 H new ATOM 0 HB3 SER A 662 -1.836 1.293 10.312 1.00 0.00 H new ATOM 0 HG SER A 662 -3.481 1.958 11.914 1.00 0.00 H new ATOM 61 N CYS A 663 -3.015 2.748 7.895 1.00 0.00 N ATOM 62 CA CYS A 663 -2.412 3.181 6.638 1.00 0.00 C ATOM 63 C CYS A 663 -0.973 2.686 6.530 1.00 0.00 C ATOM 64 O CYS A 663 -0.171 2.870 7.445 1.00 0.00 O ATOM 65 CB CYS A 663 -2.449 4.706 6.538 1.00 0.00 C ATOM 66 SG CYS A 663 -2.072 5.356 4.893 1.00 0.00 S ATOM 0 H CYS A 663 -3.275 3.509 8.522 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.986 2.754 5.816 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.439 5.054 6.835 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.738 5.122 7.252 1.00 0.00 H new ATOM 71 N TRP A 664 -0.656 2.051 5.406 1.00 0.00 N ATOM 72 CA TRP A 664 0.684 1.519 5.175 1.00 0.00 C ATOM 73 C TRP A 664 1.753 2.605 5.295 1.00 0.00 C ATOM 74 O TRP A 664 2.933 2.302 5.469 1.00 0.00 O ATOM 75 CB TRP A 664 0.761 0.860 3.796 1.00 0.00 C ATOM 76 CG TRP A 664 -0.007 -0.423 3.713 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.186 -0.711 4.335 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.352 -1.595 2.969 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.586 -1.987 4.025 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.658 -2.551 3.187 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.427 -1.927 2.141 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.623 -3.817 2.607 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.460 -3.184 1.564 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.441 -4.114 1.799 1.00 0.00 C ATOM 0 H TRP A 664 -1.310 1.892 4.639 1.00 0.00 H new ATOM 0 HA TRP A 664 0.879 0.772 5.945 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.379 1.554 3.047 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.805 0.668 3.550 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.727 -0.033 4.979 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.434 -2.441 4.363 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.218 -1.215 1.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.407 -4.538 2.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.286 -3.452 0.922 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.495 -5.087 1.333 1.00 0.00 H new ATOM 95 N ASN A 665 1.343 3.869 5.203 1.00 0.00 N ATOM 96 CA ASN A 665 2.275 4.987 5.301 1.00 0.00 C ATOM 97 C ASN A 665 2.049 5.769 6.595 1.00 0.00 C ATOM 98 O ASN A 665 2.944 5.875 7.433 1.00 0.00 O ATOM 99 CB ASN A 665 2.116 5.908 4.085 1.00 0.00 C ATOM 100 CG ASN A 665 2.788 7.256 4.269 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.012 7.366 4.203 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.986 8.288 4.503 1.00 0.00 N ATOM 0 H ASN A 665 0.371 4.143 5.061 1.00 0.00 H new ATOM 0 HA ASN A 665 3.291 4.593 5.317 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.535 5.416 3.207 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.055 6.061 3.889 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.379 9.220 4.637 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.977 8.149 4.549 1.00 0.00 H new ATOM 109 N CYS A 666 0.858 6.346 6.728 1.00 0.00 N ATOM 110 CA CYS A 666 0.523 7.158 7.895 1.00 0.00 C ATOM 111 C CYS A 666 0.775 6.432 9.212 1.00 0.00 C ATOM 112 O CYS A 666 1.329 7.015 10.144 1.00 0.00 O ATOM 113 CB CYS A 666 -0.932 7.619 7.829 1.00 0.00 C ATOM 114 SG CYS A 666 -1.243 8.884 6.580 1.00 0.00 S ATOM 0 H CYS A 666 0.108 6.266 6.042 1.00 0.00 H new ATOM 0 HA CYS A 666 1.184 8.024 7.869 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.567 6.757 7.625 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.225 8.006 8.805 1.00 0.00 H new ATOM 119 N GLY A 667 0.368 5.169 9.302 1.00 0.00 N ATOM 120 CA GLY A 667 0.568 4.421 10.529 1.00 0.00 C ATOM 121 C GLY A 667 -0.560 4.620 11.527 1.00 0.00 C ATOM 122 O GLY A 667 -0.550 4.029 12.607 1.00 0.00 O ATOM 0 H GLY A 667 -0.094 4.654 8.552 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.656 3.361 10.293 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.510 4.725 10.986 1.00 0.00 H new ATOM 126 N ARG A 668 -1.535 5.453 11.168 1.00 0.00 N ATOM 127 CA ARG A 668 -2.671 5.720 12.045 1.00 0.00 C ATOM 128 C ARG A 668 -3.875 4.872 11.656 1.00 0.00 C ATOM 129 O ARG A 668 -4.204 3.894 12.328 1.00 0.00 O ATOM 130 CB ARG A 668 -3.043 7.203 12.003 1.00 0.00 C ATOM 131 CG ARG A 668 -1.940 8.121 12.502 1.00 0.00 C ATOM 132 CD ARG A 668 -1.182 8.753 11.347 1.00 0.00 C ATOM 133 NE ARG A 668 -0.702 10.093 11.676 1.00 0.00 N ATOM 134 CZ ARG A 668 0.302 10.698 11.043 1.00 0.00 C ATOM 135 NH1 ARG A 668 0.930 10.090 10.044 1.00 0.00 N ATOM 136 NH2 ARG A 668 0.676 11.916 11.408 1.00 0.00 N ATOM 0 H ARG A 668 -1.561 5.953 10.279 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.377 5.456 13.061 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -3.296 7.477 10.979 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.937 7.362 12.606 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.370 8.903 13.128 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -1.249 7.556 13.127 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -0.336 8.120 11.079 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -1.831 8.805 10.473 1.00 0.00 H new ATOM 0 HE ARG A 668 -1.163 10.595 12.435 1.00 0.00 H new ATOM 0 HH11 ARG A 668 0.645 9.154 9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 668 1.698 10.559 9.564 1.00 0.00 H new ATOM 0 HH21 ARG A 668 0.195 12.389 12.173 1.00 0.00 H new ATOM 0 HH22 ARG A 668 1.445 12.380 10.924 1.00 0.00 H new ATOM 150 N LYS A 669 -4.532 5.255 10.568 1.00 0.00 N ATOM 151 CA LYS A 669 -5.706 4.530 10.091 1.00 0.00 C ATOM 152 C LYS A 669 -5.843 4.630 8.574 1.00 0.00 C ATOM 153 O LYS A 669 -5.471 5.636 7.970 1.00 0.00 O ATOM 154 CB LYS A 669 -6.969 5.072 10.764 1.00 0.00 C ATOM 155 CG LYS A 669 -8.115 4.072 10.802 1.00 0.00 C ATOM 156 CD LYS A 669 -9.420 4.698 10.334 1.00 0.00 C ATOM 157 CE LYS A 669 -10.568 4.366 11.275 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.507 5.511 11.430 1.00 0.00 N ATOM 0 H LYS A 669 -4.274 6.062 10.000 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.579 3.479 10.352 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.727 5.374 11.783 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.296 5.968 10.236 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -7.874 3.217 10.170 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.236 3.694 11.817 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.303 5.780 10.269 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -9.656 4.342 9.331 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -11.110 3.500 10.895 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.169 4.089 12.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -12.275 5.245 12.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.995 6.330 11.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -11.907 5.760 10.503 1.00 0.00 H new ATOM 172 N ALA A 670 -6.387 3.579 7.969 1.00 0.00 N ATOM 173 CA ALA A 670 -6.586 3.540 6.524 1.00 0.00 C ATOM 174 C ALA A 670 -8.012 3.121 6.181 1.00 0.00 C ATOM 175 O ALA A 670 -8.622 2.323 6.893 1.00 0.00 O ATOM 176 CB ALA A 670 -5.582 2.595 5.877 1.00 0.00 C ATOM 0 H ALA A 670 -6.699 2.740 8.459 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.425 4.544 6.130 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.743 2.576 4.799 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.570 2.940 6.087 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.714 1.591 6.281 1.00 0.00 H new ATOM 182 N SER A 671 -8.542 3.668 5.091 1.00 0.00 N ATOM 183 CA SER A 671 -9.901 3.351 4.661 1.00 0.00 C ATOM 184 C SER A 671 -9.924 2.821 3.229 1.00 0.00 C ATOM 185 O SER A 671 -10.750 1.975 2.886 1.00 0.00 O ATOM 186 CB SER A 671 -10.790 4.591 4.770 1.00 0.00 C ATOM 187 OG SER A 671 -10.370 5.428 5.833 1.00 0.00 O ATOM 0 H SER A 671 -8.053 4.331 4.490 1.00 0.00 H new ATOM 0 HA SER A 671 -10.285 2.570 5.317 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.761 5.146 3.833 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.825 4.288 4.929 1.00 0.00 H new ATOM 0 HG SER A 671 -10.953 6.214 5.880 1.00 0.00 H new ATOM 193 N GLU A 672 -9.021 3.328 2.395 1.00 0.00 N ATOM 194 CA GLU A 672 -8.953 2.906 1.001 1.00 0.00 C ATOM 195 C GLU A 672 -8.078 1.666 0.843 1.00 0.00 C ATOM 196 O GLU A 672 -7.158 1.435 1.629 1.00 0.00 O ATOM 197 CB GLU A 672 -8.409 4.040 0.130 1.00 0.00 C ATOM 198 CG GLU A 672 -9.239 5.312 0.201 1.00 0.00 C ATOM 199 CD GLU A 672 -9.150 6.137 -1.069 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.256 5.549 -2.166 1.00 0.00 O ATOM 201 OE2 GLU A 672 -8.976 7.369 -0.965 1.00 0.00 O ATOM 0 H GLU A 672 -8.329 4.029 2.659 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.963 2.656 0.677 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.387 4.265 0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.364 3.702 -0.905 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.281 5.052 0.389 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.903 5.914 1.045 1.00 0.00 H new ATOM 208 N THR A 673 -8.381 0.869 -0.177 1.00 0.00 N ATOM 209 CA THR A 673 -7.636 -0.356 -0.446 1.00 0.00 C ATOM 210 C THR A 673 -7.248 -0.447 -1.920 1.00 0.00 C ATOM 211 O THR A 673 -8.034 -0.096 -2.800 1.00 0.00 O ATOM 212 CB THR A 673 -8.463 -1.580 -0.049 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.973 -1.435 1.265 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.680 -2.874 -0.098 1.00 0.00 C ATOM 0 H THR A 673 -9.140 1.051 -0.833 1.00 0.00 H new ATOM 0 HA THR A 673 -6.724 -0.333 0.150 1.00 0.00 H new ATOM 0 HB THR A 673 -9.268 -1.635 -0.782 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.500 -2.227 1.500 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.326 -3.702 0.195 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.315 -3.040 -1.111 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.834 -2.814 0.587 1.00 0.00 H new ATOM 222 N CYS A 674 -6.032 -0.921 -2.182 1.00 0.00 N ATOM 223 CA CYS A 674 -5.540 -1.061 -3.550 1.00 0.00 C ATOM 224 C CYS A 674 -6.563 -1.768 -4.434 1.00 0.00 C ATOM 225 O CYS A 674 -6.958 -2.901 -4.157 1.00 0.00 O ATOM 226 CB CYS A 674 -4.219 -1.832 -3.564 1.00 0.00 C ATOM 227 SG CYS A 674 -3.404 -1.869 -5.178 1.00 0.00 S ATOM 0 H CYS A 674 -5.369 -1.215 -1.464 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.375 -0.060 -3.950 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.542 -1.384 -2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.404 -2.856 -3.239 1.00 0.00 H new ATOM 232 N SER A 675 -6.983 -1.098 -5.499 1.00 0.00 N ATOM 233 CA SER A 675 -7.953 -1.670 -6.424 1.00 0.00 C ATOM 234 C SER A 675 -7.289 -2.675 -7.364 1.00 0.00 C ATOM 235 O SER A 675 -7.967 -3.459 -8.029 1.00 0.00 O ATOM 236 CB SER A 675 -8.629 -0.564 -7.235 1.00 0.00 C ATOM 237 OG SER A 675 -7.721 0.485 -7.521 1.00 0.00 O ATOM 0 H SER A 675 -6.668 -0.159 -5.744 1.00 0.00 H new ATOM 0 HA SER A 675 -8.707 -2.195 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 675 -9.018 -0.977 -8.166 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.481 -0.171 -6.680 1.00 0.00 H new ATOM 0 HG SER A 675 -8.177 1.179 -8.042 1.00 0.00 H new ATOM 243 N GLY A 676 -5.960 -2.640 -7.425 1.00 0.00 N ATOM 244 CA GLY A 676 -5.231 -3.543 -8.298 1.00 0.00 C ATOM 245 C GLY A 676 -4.955 -4.895 -7.666 1.00 0.00 C ATOM 246 O GLY A 676 -4.910 -5.907 -8.365 1.00 0.00 O ATOM 0 H GLY A 676 -5.375 -2.002 -6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.800 -3.688 -9.216 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.285 -3.081 -8.579 1.00 0.00 H new ATOM 250 N CYS A 677 -4.763 -4.926 -6.350 1.00 0.00 N ATOM 251 CA CYS A 677 -4.486 -6.184 -5.659 1.00 0.00 C ATOM 252 C CYS A 677 -5.460 -6.432 -4.507 1.00 0.00 C ATOM 253 O CYS A 677 -5.456 -7.508 -3.909 1.00 0.00 O ATOM 254 CB CYS A 677 -3.045 -6.203 -5.141 1.00 0.00 C ATOM 255 SG CYS A 677 -2.696 -4.969 -3.868 1.00 0.00 S ATOM 0 H CYS A 677 -4.793 -4.105 -5.745 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.620 -6.987 -6.384 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.829 -7.193 -4.740 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.368 -6.044 -5.980 1.00 0.00 H new ATOM 260 N ASN A 678 -6.299 -5.445 -4.197 1.00 0.00 N ATOM 261 CA ASN A 678 -7.274 -5.580 -3.118 1.00 0.00 C ATOM 262 C ASN A 678 -6.596 -5.936 -1.796 1.00 0.00 C ATOM 263 O ASN A 678 -7.209 -6.540 -0.917 1.00 0.00 O ATOM 264 CB ASN A 678 -8.311 -6.646 -3.472 1.00 0.00 C ATOM 265 CG ASN A 678 -9.401 -6.113 -4.381 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.878 -4.992 -4.207 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.802 -6.917 -5.359 1.00 0.00 N ATOM 0 H ASN A 678 -6.323 -4.545 -4.677 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.771 -4.618 -2.997 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.814 -7.485 -3.959 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.761 -7.030 -2.556 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.533 -6.613 -6.002 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -9.379 -7.839 -5.467 1.00 0.00 H new ATOM 274 N THR A 679 -5.326 -5.565 -1.664 1.00 0.00 N ATOM 275 CA THR A 679 -4.568 -5.854 -0.450 1.00 0.00 C ATOM 276 C THR A 679 -4.103 -4.571 0.231 1.00 0.00 C ATOM 277 O THR A 679 -4.495 -4.279 1.361 1.00 0.00 O ATOM 278 CB THR A 679 -3.363 -6.736 -0.777 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.710 -7.728 -1.726 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.788 -7.440 0.433 1.00 0.00 C ATOM 0 H THR A 679 -4.801 -5.065 -2.381 1.00 0.00 H new ATOM 0 HA THR A 679 -5.227 -6.385 0.237 1.00 0.00 H new ATOM 0 HB THR A 679 -2.609 -6.056 -1.173 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.715 -7.335 -2.624 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.936 -8.048 0.129 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.463 -6.700 1.164 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.550 -8.079 0.878 1.00 0.00 H new ATOM 288 N ALA A 680 -3.263 -3.808 -0.463 1.00 0.00 N ATOM 289 CA ALA A 680 -2.740 -2.554 0.071 1.00 0.00 C ATOM 290 C ALA A 680 -3.862 -1.663 0.594 1.00 0.00 C ATOM 291 O ALA A 680 -4.979 -1.690 0.078 1.00 0.00 O ATOM 292 CB ALA A 680 -1.932 -1.826 -0.993 1.00 0.00 C ATOM 0 H ALA A 680 -2.929 -4.037 -1.399 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.086 -2.791 0.910 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.547 -0.892 -0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.099 -2.453 -1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.570 -1.610 -1.850 1.00 0.00 H new ATOM 298 N ARG A 681 -3.557 -0.875 1.620 1.00 0.00 N ATOM 299 CA ARG A 681 -4.542 0.023 2.212 1.00 0.00 C ATOM 300 C ARG A 681 -3.948 1.409 2.441 1.00 0.00 C ATOM 301 O ARG A 681 -2.772 1.542 2.781 1.00 0.00 O ATOM 302 CB ARG A 681 -5.054 -0.547 3.536 1.00 0.00 C ATOM 303 CG ARG A 681 -5.527 -1.989 3.438 1.00 0.00 C ATOM 304 CD ARG A 681 -6.975 -2.135 3.877 1.00 0.00 C ATOM 305 NE ARG A 681 -7.534 -3.430 3.494 1.00 0.00 N ATOM 306 CZ ARG A 681 -7.306 -4.561 4.158 1.00 0.00 C ATOM 307 NH1 ARG A 681 -6.536 -4.560 5.239 1.00 0.00 N ATOM 308 NH2 ARG A 681 -7.850 -5.695 3.741 1.00 0.00 N ATOM 0 H ARG A 681 -2.637 -0.840 2.058 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.376 0.114 1.516 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.260 -0.484 4.280 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.876 0.072 3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.421 -2.338 2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -4.893 -2.623 4.057 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.040 -2.018 4.959 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.571 -1.337 3.434 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.134 -3.469 2.670 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -6.116 -3.690 5.565 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -6.365 -5.430 5.744 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -8.443 -5.701 2.911 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -7.675 -6.562 4.250 1.00 0.00 H new ATOM 322 N TYR A 682 -4.768 2.439 2.257 1.00 0.00 N ATOM 323 CA TYR A 682 -4.327 3.815 2.446 1.00 0.00 C ATOM 324 C TYR A 682 -5.483 4.693 2.912 1.00 0.00 C ATOM 325 O TYR A 682 -6.646 4.298 2.841 1.00 0.00 O ATOM 326 CB TYR A 682 -3.740 4.369 1.145 1.00 0.00 C ATOM 327 CG TYR A 682 -2.757 3.436 0.477 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.414 3.438 0.835 1.00 0.00 C ATOM 329 CD2 TYR A 682 -3.171 2.550 -0.510 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.512 2.587 0.226 1.00 0.00 C ATOM 331 CE2 TYR A 682 -2.275 1.696 -1.123 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.948 1.717 -0.752 1.00 0.00 C ATOM 333 OH TYR A 682 -0.053 0.867 -1.360 1.00 0.00 O ATOM 0 H TYR A 682 -5.744 2.345 1.976 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.554 3.822 3.215 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.553 4.583 0.452 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.243 5.316 1.355 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.070 4.116 1.602 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -4.210 2.529 -0.803 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.529 2.603 0.514 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.613 1.015 -1.890 1.00 0.00 H new ATOM 0 HH TYR A 682 0.665 0.644 -0.732 1.00 0.00 H new ATOM 343 N CYS A 683 -5.151 5.888 3.391 1.00 0.00 N ATOM 344 CA CYS A 683 -6.159 6.828 3.873 1.00 0.00 C ATOM 345 C CYS A 683 -6.553 7.828 2.787 1.00 0.00 C ATOM 346 O CYS A 683 -7.571 8.511 2.906 1.00 0.00 O ATOM 347 CB CYS A 683 -5.643 7.572 5.104 1.00 0.00 C ATOM 348 SG CYS A 683 -4.260 8.684 4.766 1.00 0.00 S ATOM 0 H CYS A 683 -4.192 6.229 3.456 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.046 6.255 4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.461 8.148 5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.335 6.843 5.853 1.00 0.00 H new ATOM 353 N GLY A 684 -5.747 7.918 1.732 1.00 0.00 N ATOM 354 CA GLY A 684 -6.043 8.847 0.655 1.00 0.00 C ATOM 355 C GLY A 684 -5.331 8.496 -0.637 1.00 0.00 C ATOM 356 O GLY A 684 -4.555 7.542 -0.689 1.00 0.00 O ATOM 0 H GLY A 684 -4.898 7.367 1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.119 8.861 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.756 9.853 0.960 1.00 0.00 H new ATOM 360 N SER A 685 -5.600 9.271 -1.683 1.00 0.00 N ATOM 361 CA SER A 685 -4.986 9.044 -2.986 1.00 0.00 C ATOM 362 C SER A 685 -3.489 9.339 -2.949 1.00 0.00 C ATOM 363 O SER A 685 -2.691 8.620 -3.550 1.00 0.00 O ATOM 364 CB SER A 685 -5.661 9.911 -4.050 1.00 0.00 C ATOM 365 OG SER A 685 -6.728 9.219 -4.673 1.00 0.00 O ATOM 0 H SER A 685 -6.241 10.064 -1.653 1.00 0.00 H new ATOM 0 HA SER A 685 -5.122 7.993 -3.241 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.036 10.827 -3.593 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.928 10.206 -4.801 1.00 0.00 H new ATOM 0 HG SER A 685 -7.143 9.796 -5.347 1.00 0.00 H new ATOM 371 N PHE A 686 -3.113 10.401 -2.243 1.00 0.00 N ATOM 372 CA PHE A 686 -1.710 10.786 -2.135 1.00 0.00 C ATOM 373 C PHE A 686 -0.895 9.676 -1.481 1.00 0.00 C ATOM 374 O PHE A 686 0.181 9.316 -1.959 1.00 0.00 O ATOM 375 CB PHE A 686 -1.571 12.085 -1.336 1.00 0.00 C ATOM 376 CG PHE A 686 -1.960 11.955 0.109 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.291 12.015 0.491 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.994 11.773 1.086 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.652 11.896 1.820 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.349 11.654 2.417 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.679 11.715 2.784 1.00 0.00 C ATOM 0 H PHE A 686 -3.758 11.009 -1.738 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.324 10.951 -3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.538 12.427 -1.395 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.188 12.854 -1.801 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.055 12.156 -0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.048 11.724 0.805 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.693 11.944 2.104 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.587 11.513 3.169 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.958 11.621 3.823 1.00 0.00 H new ATOM 391 N CYS A 687 -1.415 9.136 -0.384 1.00 0.00 N ATOM 392 CA CYS A 687 -0.736 8.066 0.339 1.00 0.00 C ATOM 393 C CYS A 687 -0.499 6.864 -0.566 1.00 0.00 C ATOM 394 O CYS A 687 0.540 6.209 -0.485 1.00 0.00 O ATOM 395 CB CYS A 687 -1.556 7.647 1.559 1.00 0.00 C ATOM 396 SG CYS A 687 -1.154 8.566 3.061 1.00 0.00 S ATOM 0 H CYS A 687 -2.305 9.422 0.024 1.00 0.00 H new ATOM 0 HA CYS A 687 0.231 8.443 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.615 7.780 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.399 6.584 1.742 1.00 0.00 H new ATOM 401 N GLN A 688 -1.463 6.585 -1.435 1.00 0.00 N ATOM 402 CA GLN A 688 -1.350 5.468 -2.363 1.00 0.00 C ATOM 403 C GLN A 688 -0.253 5.739 -3.387 1.00 0.00 C ATOM 404 O GLN A 688 0.457 4.826 -3.808 1.00 0.00 O ATOM 405 CB GLN A 688 -2.683 5.228 -3.074 1.00 0.00 C ATOM 406 CG GLN A 688 -2.805 3.840 -3.683 1.00 0.00 C ATOM 407 CD GLN A 688 -2.993 3.876 -5.187 1.00 0.00 C ATOM 408 OE1 GLN A 688 -2.608 4.841 -5.849 1.00 0.00 O ATOM 409 NE2 GLN A 688 -3.587 2.823 -5.735 1.00 0.00 N ATOM 0 H GLN A 688 -2.330 7.116 -1.516 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.089 4.574 -1.796 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.496 5.377 -2.364 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.806 5.973 -3.860 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.910 3.264 -3.446 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.648 3.321 -3.228 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.890 2.046 -5.148 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -3.741 2.791 -6.743 1.00 0.00 H new ATOM 418 N HIS A 689 -0.118 7.003 -3.777 1.00 0.00 N ATOM 419 CA HIS A 689 0.895 7.401 -4.748 1.00 0.00 C ATOM 420 C HIS A 689 2.290 7.346 -4.134 1.00 0.00 C ATOM 421 O HIS A 689 3.251 6.937 -4.786 1.00 0.00 O ATOM 422 CB HIS A 689 0.608 8.811 -5.268 1.00 0.00 C ATOM 423 CG HIS A 689 -0.452 8.856 -6.323 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.209 7.758 -6.677 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.883 9.875 -7.104 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.057 8.098 -7.630 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.881 9.378 -7.907 1.00 0.00 N ATOM 0 H HIS A 689 -0.698 7.769 -3.435 1.00 0.00 H new ATOM 0 HA HIS A 689 0.858 6.700 -5.582 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.305 9.442 -4.433 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.528 9.235 -5.671 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -0.512 10.889 -7.097 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.773 7.442 -8.103 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -2.402 9.911 -8.604 1.00 0.00 H new ATOM 436 N LYS A 690 2.395 7.757 -2.873 1.00 0.00 N ATOM 437 CA LYS A 690 3.673 7.749 -2.171 1.00 0.00 C ATOM 438 C LYS A 690 4.187 6.322 -2.013 1.00 0.00 C ATOM 439 O LYS A 690 5.365 6.046 -2.242 1.00 0.00 O ATOM 440 CB LYS A 690 3.531 8.412 -0.799 1.00 0.00 C ATOM 441 CG LYS A 690 3.974 9.865 -0.778 1.00 0.00 C ATOM 442 CD LYS A 690 3.890 10.453 0.622 1.00 0.00 C ATOM 443 CE LYS A 690 4.980 9.896 1.525 1.00 0.00 C ATOM 444 NZ LYS A 690 6.330 10.391 1.139 1.00 0.00 N ATOM 0 H LYS A 690 1.611 8.099 -2.318 1.00 0.00 H new ATOM 0 HA LYS A 690 4.393 8.315 -2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.490 8.354 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.117 7.851 -0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.998 9.940 -1.144 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.350 10.447 -1.456 1.00 0.00 H new ATOM 0 HD2 LYS A 690 3.979 11.538 0.568 1.00 0.00 H new ATOM 0 HD3 LYS A 690 2.912 10.234 1.052 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.773 10.175 2.558 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.967 8.807 1.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 7.009 10.173 1.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 6.632 9.926 0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 6.294 11.420 0.992 1.00 0.00 H new ATOM 458 N ASP A 691 3.294 5.420 -1.622 1.00 0.00 N ATOM 459 CA ASP A 691 3.650 4.019 -1.436 1.00 0.00 C ATOM 460 C ASP A 691 3.571 3.254 -2.756 1.00 0.00 C ATOM 461 O ASP A 691 4.118 2.159 -2.881 1.00 0.00 O ATOM 462 CB ASP A 691 2.727 3.370 -0.403 1.00 0.00 C ATOM 463 CG ASP A 691 3.266 3.490 1.009 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.618 4.618 1.417 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.336 2.457 1.708 1.00 0.00 O ATOM 0 H ASP A 691 2.316 5.635 -1.427 1.00 0.00 H new ATOM 0 HA ASP A 691 4.677 3.978 -1.075 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.743 3.837 -0.454 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.593 2.317 -0.650 1.00 0.00 H new ATOM 470 N TRP A 692 2.877 3.833 -3.734 1.00 0.00 N ATOM 471 CA TRP A 692 2.708 3.208 -5.042 1.00 0.00 C ATOM 472 C TRP A 692 4.050 2.805 -5.653 1.00 0.00 C ATOM 473 O TRP A 692 4.189 1.696 -6.168 1.00 0.00 O ATOM 474 CB TRP A 692 1.950 4.169 -5.972 1.00 0.00 C ATOM 475 CG TRP A 692 2.304 4.048 -7.425 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.639 5.068 -8.264 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.356 2.849 -8.210 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.898 4.585 -9.522 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.732 3.224 -9.517 1.00 0.00 C ATOM 480 CE3 TRP A 692 2.123 1.499 -7.938 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.879 2.296 -10.545 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.271 0.579 -8.960 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.646 0.981 -10.248 1.00 0.00 C ATOM 0 H TRP A 692 2.420 4.740 -3.643 1.00 0.00 H new ATOM 0 HA TRP A 692 2.128 2.294 -4.916 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.880 3.995 -5.857 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.143 5.192 -5.649 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.693 6.108 -7.979 1.00 0.00 H new ATOM 0 HE1 TRP A 692 3.170 5.147 -10.329 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.833 1.179 -6.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 3.166 2.603 -11.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 2.094 -0.468 -8.761 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.754 0.237 -11.023 1.00 0.00 H new ATOM 494 N GLU A 693 5.035 3.698 -5.604 1.00 0.00 N ATOM 495 CA GLU A 693 6.345 3.392 -6.171 1.00 0.00 C ATOM 496 C GLU A 693 6.913 2.117 -5.555 1.00 0.00 C ATOM 497 O GLU A 693 7.364 1.221 -6.266 1.00 0.00 O ATOM 498 CB GLU A 693 7.308 4.558 -5.943 1.00 0.00 C ATOM 499 CG GLU A 693 8.528 4.526 -6.852 1.00 0.00 C ATOM 500 CD GLU A 693 9.816 4.278 -6.094 1.00 0.00 C ATOM 501 OE1 GLU A 693 10.013 3.143 -5.611 1.00 0.00 O ATOM 502 OE2 GLU A 693 10.630 5.219 -5.982 1.00 0.00 O ATOM 0 H GLU A 693 4.954 4.624 -5.185 1.00 0.00 H new ATOM 0 HA GLU A 693 6.226 3.237 -7.243 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.774 5.495 -6.098 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.639 4.548 -4.904 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.397 3.746 -7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.603 5.473 -7.387 1.00 0.00 H new ATOM 509 N LYS A 694 6.856 2.030 -4.231 1.00 0.00 N ATOM 510 CA LYS A 694 7.329 0.852 -3.513 1.00 0.00 C ATOM 511 C LYS A 694 6.386 -0.327 -3.738 1.00 0.00 C ATOM 512 O LYS A 694 6.814 -1.480 -3.804 1.00 0.00 O ATOM 513 CB LYS A 694 7.447 1.152 -2.017 1.00 0.00 C ATOM 514 CG LYS A 694 8.881 1.347 -1.549 1.00 0.00 C ATOM 515 CD LYS A 694 8.999 1.204 -0.041 1.00 0.00 C ATOM 516 CE LYS A 694 8.642 2.499 0.670 1.00 0.00 C ATOM 517 NZ LYS A 694 9.843 3.337 0.936 1.00 0.00 N ATOM 0 H LYS A 694 6.485 2.766 -3.630 1.00 0.00 H new ATOM 0 HA LYS A 694 8.314 0.588 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.873 2.050 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 694 6.997 0.334 -1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.526 0.616 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.232 2.334 -1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.341 0.406 0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 694 10.017 0.913 0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 694 7.934 3.063 0.063 1.00 0.00 H new ATOM 0 HE3 LYS A 694 8.143 2.270 1.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 9.556 4.211 1.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 10.508 2.809 1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.305 3.577 0.036 1.00 0.00 H new ATOM 531 N HIS A 695 5.095 -0.024 -3.821 1.00 0.00 N ATOM 532 CA HIS A 695 4.064 -1.040 -4.002 1.00 0.00 C ATOM 533 C HIS A 695 4.264 -1.854 -5.277 1.00 0.00 C ATOM 534 O HIS A 695 3.902 -3.030 -5.331 1.00 0.00 O ATOM 535 CB HIS A 695 2.685 -0.383 -4.020 1.00 0.00 C ATOM 536 CG HIS A 695 1.563 -1.341 -3.770 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.671 -2.459 -2.975 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.288 -1.329 -4.230 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.484 -3.080 -2.976 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.391 -2.434 -3.724 1.00 0.00 N ATOM 0 H HIS A 695 4.735 0.929 -3.765 1.00 0.00 H new ATOM 0 HA HIS A 695 4.139 -1.729 -3.161 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.656 0.403 -3.265 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.533 0.098 -4.986 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.506 -2.761 -2.474 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.134 -0.581 -4.885 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.271 -3.990 -2.435 1.00 0.00 H new ATOM 548 N HIS A 696 4.829 -1.231 -6.305 1.00 0.00 N ATOM 549 CA HIS A 696 5.057 -1.913 -7.576 1.00 0.00 C ATOM 550 C HIS A 696 6.038 -3.080 -7.425 1.00 0.00 C ATOM 551 O HIS A 696 6.182 -3.896 -8.335 1.00 0.00 O ATOM 552 CB HIS A 696 5.563 -0.919 -8.632 1.00 0.00 C ATOM 553 CG HIS A 696 7.056 -0.780 -8.688 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.867 -0.892 -7.577 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.885 -0.540 -9.732 1.00 0.00 C ATOM 556 CE1 HIS A 696 9.127 -0.728 -7.936 1.00 0.00 C ATOM 557 NE2 HIS A 696 9.166 -0.513 -9.238 1.00 0.00 N ATOM 0 H HIS A 696 5.137 -0.259 -6.285 1.00 0.00 H new ATOM 0 HA HIS A 696 4.104 -2.326 -7.906 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.203 -1.234 -9.611 1.00 0.00 H new ATOM 0 HB3 HIS A 696 5.127 0.059 -8.431 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.593 -0.397 -10.762 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.981 -0.764 -7.276 1.00 0.00 H new ATOM 0 HE2 HIS A 696 10.010 -0.353 -9.788 1.00 0.00 H new ATOM 566 N HIS A 697 6.701 -3.165 -6.274 1.00 0.00 N ATOM 567 CA HIS A 697 7.651 -4.241 -6.019 1.00 0.00 C ATOM 568 C HIS A 697 6.929 -5.558 -5.743 1.00 0.00 C ATOM 569 O HIS A 697 7.472 -6.635 -5.989 1.00 0.00 O ATOM 570 CB HIS A 697 8.552 -3.886 -4.834 1.00 0.00 C ATOM 571 CG HIS A 697 9.716 -3.021 -5.206 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.650 -3.382 -6.154 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.097 -1.804 -4.750 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.556 -2.427 -6.265 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.242 -1.458 -5.425 1.00 0.00 N ATOM 0 H HIS A 697 6.597 -2.502 -5.506 1.00 0.00 H new ATOM 0 HA HIS A 697 8.264 -4.364 -6.912 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.958 -3.375 -4.076 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.923 -4.806 -4.382 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.594 -1.216 -3.997 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.408 -2.437 -6.929 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.765 -0.592 -5.298 1.00 0.00 H new ATOM 584 N ILE A 698 5.709 -5.469 -5.216 1.00 0.00 N ATOM 585 CA ILE A 698 4.932 -6.662 -4.896 1.00 0.00 C ATOM 586 C ILE A 698 3.547 -6.645 -5.544 1.00 0.00 C ATOM 587 O ILE A 698 2.766 -7.578 -5.363 1.00 0.00 O ATOM 588 CB ILE A 698 4.764 -6.828 -3.373 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.074 -5.600 -2.774 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.115 -7.057 -2.714 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.568 -5.623 -2.914 1.00 0.00 C ATOM 0 H ILE A 698 5.241 -4.588 -5.003 1.00 0.00 H new ATOM 0 HA ILE A 698 5.495 -7.504 -5.299 1.00 0.00 H new ATOM 0 HB ILE A 698 4.137 -7.699 -3.185 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.331 -5.529 -1.717 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.462 -4.704 -3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.980 -7.172 -1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.570 -7.960 -3.122 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.764 -6.203 -2.909 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.147 -4.722 -2.467 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.301 -5.663 -3.970 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.169 -6.501 -2.406 1.00 0.00 H new ATOM 603 N CYS A 699 3.241 -5.590 -6.295 1.00 0.00 N ATOM 604 CA CYS A 699 1.943 -5.482 -6.953 1.00 0.00 C ATOM 605 C CYS A 699 2.053 -5.823 -8.435 1.00 0.00 C ATOM 606 O CYS A 699 3.084 -5.583 -9.063 1.00 0.00 O ATOM 607 CB CYS A 699 1.370 -4.072 -6.782 1.00 0.00 C ATOM 608 SG CYS A 699 -0.427 -3.981 -6.961 1.00 0.00 S ATOM 0 H CYS A 699 3.869 -4.804 -6.462 1.00 0.00 H new ATOM 0 HA CYS A 699 1.268 -6.197 -6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.646 -3.696 -5.797 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.832 -3.412 -7.516 1.00 0.00 H new ATOM 613 N GLY A 700 0.984 -6.387 -8.988 1.00 0.00 N ATOM 614 CA GLY A 700 0.981 -6.755 -10.392 1.00 0.00 C ATOM 615 C GLY A 700 0.353 -5.693 -11.273 1.00 0.00 C ATOM 616 O GLY A 700 -0.173 -5.997 -12.344 1.00 0.00 O ATOM 0 H GLY A 700 0.119 -6.596 -8.489 1.00 0.00 H new ATOM 0 HA2 GLY A 700 2.005 -6.934 -10.719 1.00 0.00 H new ATOM 0 HA3 GLY A 700 0.439 -7.692 -10.517 1.00 0.00 H new ATOM 620 N GLN A 701 0.407 -4.444 -10.823 1.00 0.00 N ATOM 621 CA GLN A 701 -0.161 -3.333 -11.580 1.00 0.00 C ATOM 622 C GLN A 701 0.938 -2.406 -12.088 1.00 0.00 C ATOM 623 O GLN A 701 1.433 -1.552 -11.354 1.00 0.00 O ATOM 624 CB GLN A 701 -1.149 -2.550 -10.712 1.00 0.00 C ATOM 625 CG GLN A 701 -2.601 -2.924 -10.956 1.00 0.00 C ATOM 626 CD GLN A 701 -3.142 -2.349 -12.251 1.00 0.00 C ATOM 627 OE1 GLN A 701 -2.433 -2.274 -13.254 1.00 0.00 O ATOM 628 NE2 GLN A 701 -4.405 -1.940 -12.234 1.00 0.00 N ATOM 0 H GLN A 701 0.838 -4.175 -9.938 1.00 0.00 H new ATOM 0 HA GLN A 701 -0.691 -3.742 -12.440 1.00 0.00 H new ATOM 0 HB2 GLN A 701 -0.910 -2.719 -9.662 1.00 0.00 H new ATOM 0 HB3 GLN A 701 -1.020 -1.484 -10.901 1.00 0.00 H new ATOM 0 HG2 GLN A 701 -2.694 -4.010 -10.978 1.00 0.00 H new ATOM 0 HG3 GLN A 701 -3.209 -2.569 -10.123 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -4.956 -2.021 -11.379 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -4.824 -1.544 -13.075 1.00 0.00 H new ATOM 637 N THR A 702 1.315 -2.582 -13.351 1.00 0.00 N ATOM 638 CA THR A 702 2.355 -1.761 -13.959 1.00 0.00 C ATOM 639 C THR A 702 2.108 -1.587 -15.454 1.00 0.00 C ATOM 640 O THR A 702 1.357 -2.350 -16.062 1.00 0.00 O ATOM 641 CB THR A 702 3.730 -2.390 -13.727 1.00 0.00 C ATOM 642 OG1 THR A 702 3.705 -3.251 -12.602 1.00 0.00 O ATOM 643 CG2 THR A 702 4.826 -1.371 -13.501 1.00 0.00 C ATOM 0 H THR A 702 0.916 -3.286 -13.972 1.00 0.00 H new ATOM 0 HA THR A 702 2.328 -0.778 -13.489 1.00 0.00 H new ATOM 0 HB THR A 702 3.952 -2.941 -14.641 1.00 0.00 H new ATOM 0 HG1 THR A 702 4.593 -3.644 -12.471 1.00 0.00 H new ATOM 0 HG21 THR A 702 5.774 -1.885 -13.343 1.00 0.00 H new ATOM 0 HG22 THR A 702 4.906 -0.723 -14.374 1.00 0.00 H new ATOM 0 HG23 THR A 702 4.589 -0.770 -12.623 1.00 0.00 H new ATOM 651 N LEU A 703 2.744 -0.578 -16.040 1.00 0.00 N ATOM 652 CA LEU A 703 2.592 -0.303 -17.465 1.00 0.00 C ATOM 653 C LEU A 703 3.683 -1.001 -18.272 1.00 0.00 C ATOM 654 O LEU A 703 4.757 -1.301 -17.752 1.00 0.00 O ATOM 655 CB LEU A 703 2.637 1.204 -17.721 1.00 0.00 C ATOM 656 CG LEU A 703 1.897 1.669 -18.978 1.00 0.00 C ATOM 657 CD1 LEU A 703 1.185 2.989 -18.722 1.00 0.00 C ATOM 658 CD2 LEU A 703 2.863 1.801 -20.145 1.00 0.00 C ATOM 0 H LEU A 703 3.369 0.063 -15.551 1.00 0.00 H new ATOM 0 HA LEU A 703 1.625 -0.690 -17.785 1.00 0.00 H new ATOM 0 HB2 LEU A 703 2.213 1.717 -16.858 1.00 0.00 H new ATOM 0 HB3 LEU A 703 3.679 1.514 -17.796 1.00 0.00 H new ATOM 0 HG LEU A 703 1.148 0.920 -19.234 1.00 0.00 H new ATOM 0 HD11 LEU A 703 0.665 3.303 -19.627 1.00 0.00 H new ATOM 0 HD12 LEU A 703 0.464 2.863 -17.914 1.00 0.00 H new ATOM 0 HD13 LEU A 703 1.915 3.748 -18.441 1.00 0.00 H new ATOM 0 HD21 LEU A 703 2.321 2.132 -21.031 1.00 0.00 H new ATOM 0 HD22 LEU A 703 3.635 2.530 -19.898 1.00 0.00 H new ATOM 0 HD23 LEU A 703 3.327 0.835 -20.344 1.00 0.00 H new ATOM 670 N GLN A 704 3.398 -1.257 -19.545 1.00 0.00 N ATOM 671 CA GLN A 704 4.355 -1.919 -20.424 1.00 0.00 C ATOM 672 C GLN A 704 5.279 -0.902 -21.086 1.00 0.00 C ATOM 673 O GLN A 704 5.009 -0.430 -22.190 1.00 0.00 O ATOM 674 CB GLN A 704 3.619 -2.731 -21.492 1.00 0.00 C ATOM 675 CG GLN A 704 3.415 -4.190 -21.114 1.00 0.00 C ATOM 676 CD GLN A 704 2.741 -4.987 -22.213 1.00 0.00 C ATOM 677 OE1 GLN A 704 3.266 -6.002 -22.671 1.00 0.00 O ATOM 678 NE2 GLN A 704 1.569 -4.531 -22.642 1.00 0.00 N ATOM 0 H GLN A 704 2.513 -1.016 -19.990 1.00 0.00 H new ATOM 0 HA GLN A 704 4.962 -2.593 -19.820 1.00 0.00 H new ATOM 0 HB2 GLN A 704 2.648 -2.274 -21.679 1.00 0.00 H new ATOM 0 HB3 GLN A 704 4.180 -2.681 -22.425 1.00 0.00 H new ATOM 0 HG2 GLN A 704 4.380 -4.640 -20.883 1.00 0.00 H new ATOM 0 HG3 GLN A 704 2.812 -4.246 -20.207 1.00 0.00 H new ATOM 0 HE21 GLN A 704 1.170 -3.685 -22.234 1.00 0.00 H new ATOM 0 HE22 GLN A 704 1.068 -5.027 -23.379 1.00 0.00 H new ATOM 687 N ALA A 705 6.371 -0.571 -20.405 1.00 0.00 N ATOM 688 CA ALA A 705 7.335 0.388 -20.928 1.00 0.00 C ATOM 689 C ALA A 705 8.330 -0.287 -21.865 1.00 0.00 C ATOM 690 O ALA A 705 8.808 -1.389 -21.590 1.00 0.00 O ATOM 691 CB ALA A 705 8.068 1.075 -19.785 1.00 0.00 C ATOM 0 H ALA A 705 6.610 -0.953 -19.490 1.00 0.00 H new ATOM 0 HA ALA A 705 6.789 1.138 -21.500 1.00 0.00 H new ATOM 0 HB1 ALA A 705 8.785 1.789 -20.190 1.00 0.00 H new ATOM 0 HB2 ALA A 705 7.350 1.600 -19.155 1.00 0.00 H new ATOM 0 HB3 ALA A 705 8.595 0.329 -19.190 1.00 0.00 H new ATOM 697 N GLN A 706 8.638 0.378 -22.974 1.00 0.00 N ATOM 698 CA GLN A 706 9.576 -0.158 -23.953 1.00 0.00 C ATOM 699 C GLN A 706 10.751 0.793 -24.156 1.00 0.00 C ATOM 700 O GLN A 706 11.909 0.374 -24.158 1.00 0.00 O ATOM 701 CB GLN A 706 8.866 -0.410 -25.285 1.00 0.00 C ATOM 702 CG GLN A 706 8.752 -1.882 -25.644 1.00 0.00 C ATOM 703 CD GLN A 706 8.731 -2.117 -27.142 1.00 0.00 C ATOM 704 OE1 GLN A 706 7.797 -2.718 -27.675 1.00 0.00 O ATOM 705 NE2 GLN A 706 9.763 -1.644 -27.829 1.00 0.00 N ATOM 0 H GLN A 706 8.251 1.290 -23.217 1.00 0.00 H new ATOM 0 HA GLN A 706 9.962 -1.104 -23.573 1.00 0.00 H new ATOM 0 HB2 GLN A 706 7.867 0.024 -25.242 1.00 0.00 H new ATOM 0 HB3 GLN A 706 9.405 0.108 -26.078 1.00 0.00 H new ATOM 0 HG2 GLN A 706 9.590 -2.425 -25.207 1.00 0.00 H new ATOM 0 HG3 GLN A 706 7.843 -2.290 -25.203 1.00 0.00 H new ATOM 0 HE21 GLN A 706 10.515 -1.152 -27.346 1.00 0.00 H new ATOM 0 HE22 GLN A 706 9.804 -1.772 -28.840 1.00 0.00 H new ATOM 714 N GLN A 707 10.446 2.075 -24.330 1.00 0.00 N ATOM 715 CA GLN A 707 11.476 3.086 -24.535 1.00 0.00 C ATOM 716 C GLN A 707 12.251 3.342 -23.246 1.00 0.00 C ATOM 717 O GLN A 707 12.176 2.560 -22.298 1.00 0.00 O ATOM 718 CB GLN A 707 10.850 4.389 -25.034 1.00 0.00 C ATOM 719 CG GLN A 707 9.737 4.911 -24.140 1.00 0.00 C ATOM 720 CD GLN A 707 9.406 6.366 -24.408 1.00 0.00 C ATOM 721 OE1 GLN A 707 10.174 7.080 -25.053 1.00 0.00 O ATOM 722 NE2 GLN A 707 8.257 6.812 -23.915 1.00 0.00 N ATOM 0 H GLN A 707 9.493 2.438 -24.333 1.00 0.00 H new ATOM 0 HA GLN A 707 12.170 2.713 -25.288 1.00 0.00 H new ATOM 0 HB2 GLN A 707 11.628 5.149 -25.113 1.00 0.00 H new ATOM 0 HB3 GLN A 707 10.455 4.231 -26.038 1.00 0.00 H new ATOM 0 HG2 GLN A 707 8.843 4.306 -24.289 1.00 0.00 H new ATOM 0 HG3 GLN A 707 10.030 4.795 -23.097 1.00 0.00 H new ATOM 0 HE21 GLN A 707 7.651 6.185 -23.386 1.00 0.00 H new ATOM 0 HE22 GLN A 707 7.980 7.782 -24.065 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.222 7.642 4.907 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.619 -3.317 -5.095 1.00 0.00 ZN