USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 696 HIS : no HD1:sc= -3.78! C(o=-4.4!,f=-6.3!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.661 K(o=-4.4,f=-5.4) USER MOD Set 2.1: A 663 CYS SG : rot 152:sc= -0.0504 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0839 X(o=4.7,f=4.4) USER MOD Set 2.3: A 666 CYS SG : rot 68:sc= 1.76 USER MOD Set 2.4: A 683 CYS SG : rot -136:sc= 1.14 USER MOD Set 2.5: A 687 CYS SG : rot 68:sc= 1.79 USER MOD Set 3.1: A 674 CYS SG : rot 159:sc= 1.57 USER MOD Set 3.2: A 677 CYS SG : rot -67:sc= 1.02 USER MOD Set 3.3: A 679 THR OG1 : rot 77:sc= 0.158 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -2.99! C(o=-0.2!,f=-3.9!) USER MOD Set 3.5: A 699 CYS SG : rot 83:sc= 0.0388 USER MOD Single : A 662 SER OG : rot 23:sc= 0.254 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= -1.22 USER MOD Single : A 673 THR OG1 : rot 180:sc= 0 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= -0.625 K(o=-0.62,f=-4.6!) USER MOD Single : A 682 TYR OH : rot 180:sc= -1.13 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.808 K(o=-0.81,f=-2.6!) USER MOD Single : A 689 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -5.027 0.173 9.530 1.00 0.00 N ATOM 51 CA SER A 662 -4.037 1.238 9.653 1.00 0.00 C ATOM 52 C SER A 662 -3.390 1.534 8.305 1.00 0.00 C ATOM 53 O SER A 662 -3.170 0.629 7.501 1.00 0.00 O ATOM 54 CB SER A 662 -2.966 0.851 10.674 1.00 0.00 C ATOM 55 OG SER A 662 -3.550 0.340 11.859 1.00 0.00 O ATOM 0 HA SER A 662 -4.546 2.138 9.997 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.301 0.104 10.242 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.355 1.722 10.912 1.00 0.00 H new ATOM 0 HG SER A 662 -4.448 0.001 11.661 1.00 0.00 H new ATOM 61 N CYS A 663 -3.085 2.805 8.059 1.00 0.00 N ATOM 62 CA CYS A 663 -2.463 3.216 6.806 1.00 0.00 C ATOM 63 C CYS A 663 -1.018 2.731 6.730 1.00 0.00 C ATOM 64 O CYS A 663 -0.234 2.935 7.656 1.00 0.00 O ATOM 65 CB CYS A 663 -2.509 4.739 6.675 1.00 0.00 C ATOM 66 SG CYS A 663 -2.047 5.364 5.042 1.00 0.00 S ATOM 0 H CYS A 663 -3.259 3.569 8.713 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.020 2.766 5.984 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.517 5.081 6.909 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.843 5.176 7.419 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.657 6.490 4.820 1.00 0.00 H new ATOM 71 N TRP A 664 -0.679 2.079 5.623 1.00 0.00 N ATOM 72 CA TRP A 664 0.666 1.551 5.420 1.00 0.00 C ATOM 73 C TRP A 664 1.733 2.636 5.573 1.00 0.00 C ATOM 74 O TRP A 664 2.907 2.330 5.786 1.00 0.00 O ATOM 75 CB TRP A 664 0.777 0.904 4.038 1.00 0.00 C ATOM 76 CG TRP A 664 -0.007 -0.367 3.916 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.174 -0.669 4.554 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.318 -1.506 3.111 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.596 -1.926 4.196 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.697 -2.462 3.311 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.368 -1.812 2.240 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.692 -3.700 2.672 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.372 -3.040 1.606 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.348 -3.970 1.824 1.00 0.00 C ATOM 0 H TRP A 664 -1.320 1.903 4.849 1.00 0.00 H new ATOM 0 HA TRP A 664 0.842 0.799 6.190 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.430 1.611 3.284 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.826 0.698 3.824 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.691 -0.015 5.241 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.441 -2.386 4.534 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.162 -1.101 2.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.479 -4.420 2.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.178 -3.287 0.931 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.380 -4.920 1.312 1.00 0.00 H new ATOM 95 N ASN A 665 1.331 3.900 5.462 1.00 0.00 N ATOM 96 CA ASN A 665 2.265 5.015 5.586 1.00 0.00 C ATOM 97 C ASN A 665 1.999 5.815 6.861 1.00 0.00 C ATOM 98 O ASN A 665 2.870 5.939 7.722 1.00 0.00 O ATOM 99 CB ASN A 665 2.157 5.922 4.353 1.00 0.00 C ATOM 100 CG ASN A 665 2.808 7.278 4.554 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.026 7.418 4.445 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.994 8.284 4.850 1.00 0.00 N ATOM 0 H ASN A 665 0.365 4.177 5.287 1.00 0.00 H new ATOM 0 HA ASN A 665 3.277 4.614 5.648 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.622 5.425 3.502 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.105 6.064 4.104 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.372 9.220 4.997 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.990 8.121 4.930 1.00 0.00 H new ATOM 109 N CYS A 666 0.804 6.388 6.952 1.00 0.00 N ATOM 110 CA CYS A 666 0.432 7.218 8.095 1.00 0.00 C ATOM 111 C CYS A 666 0.666 6.523 9.433 1.00 0.00 C ATOM 112 O CYS A 666 1.196 7.131 10.362 1.00 0.00 O ATOM 113 CB CYS A 666 -1.027 7.655 7.990 1.00 0.00 C ATOM 114 SG CYS A 666 -1.322 8.916 6.734 1.00 0.00 S ATOM 0 H CYS A 666 0.073 6.293 6.246 1.00 0.00 H new ATOM 0 HA CYS A 666 1.082 8.093 8.065 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.642 6.783 7.768 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.353 8.036 8.958 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.136 8.404 5.553 1.00 0.00 H new ATOM 119 N GLY A 667 0.270 5.257 9.542 1.00 0.00 N ATOM 120 CA GLY A 667 0.456 4.539 10.789 1.00 0.00 C ATOM 121 C GLY A 667 -0.692 4.751 11.763 1.00 0.00 C ATOM 122 O GLY A 667 -0.705 4.172 12.849 1.00 0.00 O ATOM 0 H GLY A 667 -0.172 4.721 8.796 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.557 3.474 10.579 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.387 4.862 11.255 1.00 0.00 H new ATOM 126 N ARG A 668 -1.658 5.581 11.375 1.00 0.00 N ATOM 127 CA ARG A 668 -2.811 5.861 12.225 1.00 0.00 C ATOM 128 C ARG A 668 -4.027 5.058 11.779 1.00 0.00 C ATOM 129 O ARG A 668 -4.404 4.075 12.418 1.00 0.00 O ATOM 130 CB ARG A 668 -3.139 7.354 12.207 1.00 0.00 C ATOM 131 CG ARG A 668 -2.045 8.225 12.801 1.00 0.00 C ATOM 132 CD ARG A 668 -1.142 8.793 11.719 1.00 0.00 C ATOM 133 NE ARG A 668 -0.790 10.188 11.975 1.00 0.00 N ATOM 134 CZ ARG A 668 -0.197 10.978 11.083 1.00 0.00 C ATOM 135 NH1 ARG A 668 0.111 10.516 9.878 1.00 0.00 N ATOM 136 NH2 ARG A 668 0.089 12.234 11.398 1.00 0.00 N ATOM 0 H ARG A 668 -1.665 6.070 10.480 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.556 5.565 13.243 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -3.321 7.665 11.178 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -4.064 7.521 12.759 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.494 9.041 13.368 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -1.451 7.639 13.502 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -0.233 8.196 11.656 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -1.642 8.717 10.753 1.00 0.00 H new ATOM 0 HE ARG A 668 -1.012 10.579 12.891 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -0.107 9.551 9.631 1.00 0.00 H new ATOM 0 HH12 ARG A 668 0.565 11.126 9.199 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -0.145 12.594 12.323 1.00 0.00 H new ATOM 0 HH22 ARG A 668 0.543 12.840 10.715 1.00 0.00 H new ATOM 150 N LYS A 669 -4.641 5.488 10.685 1.00 0.00 N ATOM 151 CA LYS A 669 -5.823 4.812 10.156 1.00 0.00 C ATOM 152 C LYS A 669 -5.864 4.873 8.632 1.00 0.00 C ATOM 153 O LYS A 669 -5.453 5.864 8.027 1.00 0.00 O ATOM 154 CB LYS A 669 -7.093 5.437 10.736 1.00 0.00 C ATOM 155 CG LYS A 669 -8.360 4.672 10.390 1.00 0.00 C ATOM 156 CD LYS A 669 -8.783 3.750 11.525 1.00 0.00 C ATOM 157 CE LYS A 669 -10.293 3.734 11.695 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.753 2.541 12.458 1.00 0.00 N ATOM 0 H LYS A 669 -4.342 6.301 10.146 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.768 3.764 10.452 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.997 5.494 11.820 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.185 6.460 10.370 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.163 5.376 10.173 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.197 4.086 9.486 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.427 2.739 11.326 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.314 4.076 12.454 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.610 4.640 12.212 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.769 3.744 10.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.788 2.567 12.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.473 1.676 11.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.319 2.545 13.403 1.00 0.00 H new ATOM 172 N ALA A 670 -6.365 3.804 8.019 1.00 0.00 N ATOM 173 CA ALA A 670 -6.468 3.726 6.566 1.00 0.00 C ATOM 174 C ALA A 670 -7.904 3.988 6.106 1.00 0.00 C ATOM 175 O ALA A 670 -8.654 4.697 6.777 1.00 0.00 O ATOM 176 CB ALA A 670 -5.982 2.365 6.084 1.00 0.00 C ATOM 0 H ALA A 670 -6.707 2.977 8.509 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.835 4.498 6.128 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.062 2.314 4.998 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.942 2.225 6.378 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.594 1.581 6.530 1.00 0.00 H new ATOM 182 N SER A 671 -8.285 3.412 4.964 1.00 0.00 N ATOM 183 CA SER A 671 -9.633 3.585 4.426 1.00 0.00 C ATOM 184 C SER A 671 -9.742 2.972 3.032 1.00 0.00 C ATOM 185 O SER A 671 -10.587 2.114 2.783 1.00 0.00 O ATOM 186 CB SER A 671 -10.009 5.068 4.366 1.00 0.00 C ATOM 187 OG SER A 671 -8.994 5.827 3.734 1.00 0.00 O ATOM 0 H SER A 671 -7.678 2.822 4.395 1.00 0.00 H new ATOM 0 HA SER A 671 -10.325 3.072 5.094 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.947 5.187 3.824 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.174 5.445 5.375 1.00 0.00 H new ATOM 0 HG SER A 671 -9.259 6.770 3.708 1.00 0.00 H new ATOM 193 N GLU A 672 -8.881 3.427 2.128 1.00 0.00 N ATOM 194 CA GLU A 672 -8.883 2.929 0.756 1.00 0.00 C ATOM 195 C GLU A 672 -8.017 1.680 0.626 1.00 0.00 C ATOM 196 O GLU A 672 -7.095 1.462 1.412 1.00 0.00 O ATOM 197 CB GLU A 672 -8.383 4.012 -0.201 1.00 0.00 C ATOM 198 CG GLU A 672 -9.311 5.212 -0.299 1.00 0.00 C ATOM 199 CD GLU A 672 -8.633 6.426 -0.903 1.00 0.00 C ATOM 200 OE1 GLU A 672 -7.601 6.251 -1.587 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.131 7.552 -0.693 1.00 0.00 O ATOM 0 H GLU A 672 -8.175 4.138 2.319 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.908 2.665 0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.400 4.349 0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.257 3.579 -1.193 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.179 4.947 -0.903 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -9.680 5.464 0.695 1.00 0.00 H new ATOM 208 N THR A 673 -8.328 0.861 -0.376 1.00 0.00 N ATOM 209 CA THR A 673 -7.591 -0.374 -0.619 1.00 0.00 C ATOM 210 C THR A 673 -7.210 -0.499 -2.091 1.00 0.00 C ATOM 211 O THR A 673 -7.997 -0.164 -2.976 1.00 0.00 O ATOM 212 CB THR A 673 -8.425 -1.582 -0.192 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.808 -1.473 1.167 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.697 -2.900 -0.359 1.00 0.00 C ATOM 0 H THR A 673 -9.088 1.032 -1.034 1.00 0.00 H new ATOM 0 HA THR A 673 -6.676 -0.345 -0.027 1.00 0.00 H new ATOM 0 HB THR A 673 -9.295 -1.579 -0.848 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.342 -2.255 1.420 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.344 -3.716 -0.038 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.431 -3.038 -1.407 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.791 -2.895 0.248 1.00 0.00 H new ATOM 222 N CYS A 674 -5.997 -0.986 -2.346 1.00 0.00 N ATOM 223 CA CYS A 674 -5.510 -1.156 -3.712 1.00 0.00 C ATOM 224 C CYS A 674 -6.534 -1.888 -4.575 1.00 0.00 C ATOM 225 O CYS A 674 -6.917 -3.019 -4.278 1.00 0.00 O ATOM 226 CB CYS A 674 -4.188 -1.925 -3.710 1.00 0.00 C ATOM 227 SG CYS A 674 -3.325 -1.912 -5.299 1.00 0.00 S ATOM 0 H CYS A 674 -5.334 -1.269 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.350 -0.165 -4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.533 -1.499 -2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.381 -2.958 -3.422 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.066 -2.176 -5.111 1.00 0.00 H new ATOM 232 N SER A 675 -6.969 -1.239 -5.648 1.00 0.00 N ATOM 233 CA SER A 675 -7.943 -1.834 -6.554 1.00 0.00 C ATOM 234 C SER A 675 -7.278 -2.852 -7.481 1.00 0.00 C ATOM 235 O SER A 675 -7.957 -3.654 -8.123 1.00 0.00 O ATOM 236 CB SER A 675 -8.632 -0.747 -7.380 1.00 0.00 C ATOM 237 OG SER A 675 -9.857 -0.353 -6.787 1.00 0.00 O ATOM 0 H SER A 675 -6.663 -0.302 -5.912 1.00 0.00 H new ATOM 0 HA SER A 675 -8.690 -2.353 -5.953 1.00 0.00 H new ATOM 0 HB2 SER A 675 -7.974 0.117 -7.470 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.815 -1.115 -8.390 1.00 0.00 H new ATOM 0 HG SER A 675 -10.276 0.344 -7.334 1.00 0.00 H new ATOM 243 N GLY A 676 -5.950 -2.806 -7.555 1.00 0.00 N ATOM 244 CA GLY A 676 -5.222 -3.722 -8.415 1.00 0.00 C ATOM 245 C GLY A 676 -4.915 -5.051 -7.751 1.00 0.00 C ATOM 246 O GLY A 676 -4.832 -6.077 -8.428 1.00 0.00 O ATOM 0 H GLY A 676 -5.366 -2.151 -7.035 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.804 -3.901 -9.319 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.288 -3.254 -8.725 1.00 0.00 H new ATOM 250 N CYS A 677 -4.739 -5.048 -6.433 1.00 0.00 N ATOM 251 CA CYS A 677 -4.433 -6.281 -5.711 1.00 0.00 C ATOM 252 C CYS A 677 -5.392 -6.513 -4.540 1.00 0.00 C ATOM 253 O CYS A 677 -5.377 -7.579 -3.927 1.00 0.00 O ATOM 254 CB CYS A 677 -2.987 -6.263 -5.212 1.00 0.00 C ATOM 255 SG CYS A 677 -2.648 -5.008 -3.956 1.00 0.00 S ATOM 0 H CYS A 677 -4.802 -4.215 -5.847 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.561 -7.107 -6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.744 -7.244 -4.803 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.324 -6.098 -6.061 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.753 -3.825 -4.485 1.00 0.00 H new ATOM 260 N ASN A 678 -6.229 -5.522 -4.233 1.00 0.00 N ATOM 261 CA ASN A 678 -7.188 -5.643 -3.137 1.00 0.00 C ATOM 262 C ASN A 678 -6.490 -5.975 -1.819 1.00 0.00 C ATOM 263 O ASN A 678 -7.087 -6.577 -0.927 1.00 0.00 O ATOM 264 CB ASN A 678 -8.225 -6.721 -3.460 1.00 0.00 C ATOM 265 CG ASN A 678 -8.928 -6.470 -4.779 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.409 -5.772 -5.650 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.119 -7.038 -4.932 1.00 0.00 N ATOM 0 H ASN A 678 -6.262 -4.630 -4.726 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.687 -4.681 -3.024 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.735 -7.694 -3.492 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.964 -6.762 -2.660 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.641 -6.903 -5.798 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.512 -7.609 -4.184 1.00 0.00 H new ATOM 274 N THR A 679 -5.225 -5.584 -1.705 1.00 0.00 N ATOM 275 CA THR A 679 -4.452 -5.850 -0.496 1.00 0.00 C ATOM 276 C THR A 679 -3.977 -4.555 0.157 1.00 0.00 C ATOM 277 O THR A 679 -4.351 -4.247 1.289 1.00 0.00 O ATOM 278 CB THR A 679 -3.250 -6.737 -0.822 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.565 -7.647 -1.861 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.761 -7.543 0.362 1.00 0.00 C ATOM 0 H THR A 679 -4.714 -5.083 -2.432 1.00 0.00 H new ATOM 0 HA THR A 679 -5.104 -6.367 0.208 1.00 0.00 H new ATOM 0 HB THR A 679 -2.459 -6.051 -1.124 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.556 -7.177 -2.721 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.907 -8.150 0.061 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.462 -6.867 1.163 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.562 -8.193 0.715 1.00 0.00 H new ATOM 288 N ALA A 680 -3.149 -3.803 -0.561 1.00 0.00 N ATOM 289 CA ALA A 680 -2.616 -2.542 -0.053 1.00 0.00 C ATOM 290 C ALA A 680 -3.725 -1.652 0.503 1.00 0.00 C ATOM 291 O ALA A 680 -4.807 -1.556 -0.075 1.00 0.00 O ATOM 292 CB ALA A 680 -1.850 -1.813 -1.148 1.00 0.00 C ATOM 0 H ALA A 680 -2.831 -4.045 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.932 -2.772 0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.458 -0.875 -0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.024 -2.436 -1.491 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.519 -1.606 -1.983 1.00 0.00 H new ATOM 298 N ARG A 681 -3.446 -1.005 1.630 1.00 0.00 N ATOM 299 CA ARG A 681 -4.417 -0.123 2.267 1.00 0.00 C ATOM 300 C ARG A 681 -3.822 1.260 2.505 1.00 0.00 C ATOM 301 O ARG A 681 -2.643 1.391 2.833 1.00 0.00 O ATOM 302 CB ARG A 681 -4.888 -0.722 3.594 1.00 0.00 C ATOM 303 CG ARG A 681 -5.922 -1.825 3.433 1.00 0.00 C ATOM 304 CD ARG A 681 -7.238 -1.460 4.103 1.00 0.00 C ATOM 305 NE ARG A 681 -8.168 -2.588 4.133 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.318 -2.583 4.800 1.00 0.00 C ATOM 307 NH1 ARG A 681 -9.687 -1.512 5.493 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.104 -3.650 4.776 1.00 0.00 N ATOM 0 H ARG A 681 -2.555 -1.075 2.121 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.271 -0.021 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.026 -1.120 4.130 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.309 0.071 4.212 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.092 -2.013 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.538 -2.750 3.863 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.045 -1.122 5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.696 -0.626 3.572 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.920 -3.429 3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -9.087 -0.687 5.515 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -10.570 -1.514 6.003 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -9.827 -4.476 4.245 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -10.986 -3.645 5.288 1.00 0.00 H new ATOM 322 N TYR A 682 -4.644 2.292 2.342 1.00 0.00 N ATOM 323 CA TYR A 682 -4.196 3.666 2.541 1.00 0.00 C ATOM 324 C TYR A 682 -5.344 4.542 3.033 1.00 0.00 C ATOM 325 O TYR A 682 -6.502 4.125 3.037 1.00 0.00 O ATOM 326 CB TYR A 682 -3.626 4.233 1.240 1.00 0.00 C ATOM 327 CG TYR A 682 -2.445 3.454 0.708 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.173 3.639 1.235 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.602 2.535 -0.322 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.090 2.929 0.752 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.524 1.820 -0.810 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.271 2.020 -0.270 1.00 0.00 C ATOM 333 OH TYR A 682 0.804 1.311 -0.753 1.00 0.00 O ATOM 0 H TYR A 682 -5.624 2.203 2.073 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.413 3.662 3.299 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.412 4.247 0.484 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.324 5.267 1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.028 4.349 2.035 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.582 2.377 -0.748 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.893 3.085 1.172 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.663 1.108 -1.610 1.00 0.00 H new ATOM 0 HH TYR A 682 0.506 0.713 -1.470 1.00 0.00 H new ATOM 343 N CYS A 683 -5.009 5.759 3.448 1.00 0.00 N ATOM 344 CA CYS A 683 -6.007 6.700 3.945 1.00 0.00 C ATOM 345 C CYS A 683 -6.447 7.674 2.851 1.00 0.00 C ATOM 346 O CYS A 683 -7.473 8.341 2.982 1.00 0.00 O ATOM 347 CB CYS A 683 -5.456 7.475 5.143 1.00 0.00 C ATOM 348 SG CYS A 683 -4.199 8.702 4.718 1.00 0.00 S ATOM 0 H CYS A 683 -4.054 6.117 3.450 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.879 6.126 4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.282 7.977 5.647 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.031 6.767 5.855 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.220 8.633 5.570 1.00 0.00 H new ATOM 353 N GLY A 684 -5.666 7.758 1.776 1.00 0.00 N ATOM 354 CA GLY A 684 -6.001 8.661 0.689 1.00 0.00 C ATOM 355 C GLY A 684 -5.238 8.357 -0.585 1.00 0.00 C ATOM 356 O GLY A 684 -4.441 7.420 -0.634 1.00 0.00 O ATOM 0 H GLY A 684 -4.811 7.219 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.071 8.600 0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.792 9.686 0.997 1.00 0.00 H new ATOM 360 N SER A 685 -5.489 9.152 -1.621 1.00 0.00 N ATOM 361 CA SER A 685 -4.828 8.969 -2.909 1.00 0.00 C ATOM 362 C SER A 685 -3.338 9.294 -2.824 1.00 0.00 C ATOM 363 O SER A 685 -2.510 8.601 -3.415 1.00 0.00 O ATOM 364 CB SER A 685 -5.491 9.847 -3.972 1.00 0.00 C ATOM 365 OG SER A 685 -6.748 9.319 -4.358 1.00 0.00 O ATOM 0 H SER A 685 -6.147 9.931 -1.593 1.00 0.00 H new ATOM 0 HA SER A 685 -4.930 7.921 -3.189 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.621 10.857 -3.584 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.841 9.921 -4.844 1.00 0.00 H new ATOM 0 HG SER A 685 -7.152 9.899 -5.037 1.00 0.00 H new ATOM 371 N PHE A 686 -3.002 10.352 -2.092 1.00 0.00 N ATOM 372 CA PHE A 686 -1.610 10.761 -1.944 1.00 0.00 C ATOM 373 C PHE A 686 -0.787 9.657 -1.288 1.00 0.00 C ATOM 374 O PHE A 686 0.305 9.323 -1.750 1.00 0.00 O ATOM 375 CB PHE A 686 -1.513 12.050 -1.124 1.00 0.00 C ATOM 376 CG PHE A 686 -2.047 11.922 0.273 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.403 12.057 0.528 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.192 11.669 1.335 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.896 11.942 1.814 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.680 11.554 2.623 1.00 0.00 C ATOM 381 CZ PHE A 686 -3.034 11.690 2.862 1.00 0.00 C ATOM 0 H PHE A 686 -3.671 10.939 -1.594 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.205 10.948 -2.939 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.470 12.362 -1.077 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.059 12.840 -1.640 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.082 12.254 -0.288 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.133 11.561 1.154 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.955 12.049 1.999 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -1.004 11.358 3.442 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.417 11.599 3.868 1.00 0.00 H new ATOM 391 N CYS A 687 -1.317 9.091 -0.209 1.00 0.00 N ATOM 392 CA CYS A 687 -0.632 8.023 0.508 1.00 0.00 C ATOM 393 C CYS A 687 -0.417 6.815 -0.394 1.00 0.00 C ATOM 394 O CYS A 687 0.632 6.173 -0.351 1.00 0.00 O ATOM 395 CB CYS A 687 -1.427 7.615 1.747 1.00 0.00 C ATOM 396 SG CYS A 687 -0.986 8.540 3.235 1.00 0.00 S ATOM 0 H CYS A 687 -2.219 9.354 0.188 1.00 0.00 H new ATOM 0 HA CYS A 687 0.342 8.399 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.490 7.753 1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.273 6.552 1.932 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.361 9.778 3.104 1.00 0.00 H new ATOM 401 N GLN A 688 -1.415 6.515 -1.220 1.00 0.00 N ATOM 402 CA GLN A 688 -1.327 5.390 -2.140 1.00 0.00 C ATOM 403 C GLN A 688 -0.313 5.681 -3.240 1.00 0.00 C ATOM 404 O GLN A 688 0.380 4.781 -3.712 1.00 0.00 O ATOM 405 CB GLN A 688 -2.697 5.095 -2.753 1.00 0.00 C ATOM 406 CG GLN A 688 -2.773 3.745 -3.447 1.00 0.00 C ATOM 407 CD GLN A 688 -4.139 3.099 -3.316 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.872 3.358 -2.361 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.488 2.253 -4.278 1.00 0.00 N ATOM 0 H GLN A 688 -2.291 7.035 -1.270 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.996 4.514 -1.582 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.453 5.135 -1.969 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.941 5.878 -3.471 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.534 3.869 -4.503 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.019 3.081 -3.025 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.849 2.068 -5.051 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.395 1.788 -4.244 1.00 0.00 H new ATOM 418 N HIS A 689 -0.231 6.947 -3.640 1.00 0.00 N ATOM 419 CA HIS A 689 0.702 7.362 -4.682 1.00 0.00 C ATOM 420 C HIS A 689 2.139 7.331 -4.169 1.00 0.00 C ATOM 421 O HIS A 689 3.055 6.921 -4.882 1.00 0.00 O ATOM 422 CB HIS A 689 0.350 8.766 -5.180 1.00 0.00 C ATOM 423 CG HIS A 689 -0.046 8.806 -6.624 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.283 9.238 -7.053 1.00 0.00 N ATOM 425 CD2 HIS A 689 0.639 8.466 -7.742 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.342 9.160 -8.371 1.00 0.00 C ATOM 427 NE2 HIS A 689 -0.189 8.696 -8.813 1.00 0.00 N ATOM 0 H HIS A 689 -0.800 7.703 -3.258 1.00 0.00 H new ATOM 0 HA HIS A 689 0.619 6.661 -5.512 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.466 9.163 -4.576 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.207 9.422 -5.028 1.00 0.00 H new ATOM 0 HD2 HIS A 689 1.649 8.085 -7.783 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.190 9.430 -8.982 1.00 0.00 H new ATOM 0 HE2 HIS A 689 0.049 8.534 -9.792 1.00 0.00 H new ATOM 436 N LYS A 690 2.328 7.766 -2.927 1.00 0.00 N ATOM 437 CA LYS A 690 3.654 7.785 -2.318 1.00 0.00 C ATOM 438 C LYS A 690 4.194 6.368 -2.167 1.00 0.00 C ATOM 439 O LYS A 690 5.367 6.105 -2.433 1.00 0.00 O ATOM 440 CB LYS A 690 3.603 8.474 -0.953 1.00 0.00 C ATOM 441 CG LYS A 690 3.370 9.973 -1.038 1.00 0.00 C ATOM 442 CD LYS A 690 3.541 10.642 0.316 1.00 0.00 C ATOM 443 CE LYS A 690 3.002 12.063 0.309 1.00 0.00 C ATOM 444 NZ LYS A 690 3.894 13.001 1.045 1.00 0.00 N ATOM 0 H LYS A 690 1.581 8.110 -2.323 1.00 0.00 H new ATOM 0 HA LYS A 690 4.323 8.345 -2.971 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.809 8.024 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.539 8.289 -0.427 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.068 10.411 -1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.366 10.165 -1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 690 3.024 10.060 1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 690 4.597 10.654 0.586 1.00 0.00 H new ATOM 0 HE2 LYS A 690 2.889 12.403 -0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.010 12.077 0.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.490 13.959 1.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.982 12.692 2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.834 13.008 0.599 1.00 0.00 H new ATOM 458 N ASP A 691 3.326 5.457 -1.742 1.00 0.00 N ATOM 459 CA ASP A 691 3.708 4.061 -1.558 1.00 0.00 C ATOM 460 C ASP A 691 3.557 3.278 -2.860 1.00 0.00 C ATOM 461 O ASP A 691 4.107 2.188 -3.006 1.00 0.00 O ATOM 462 CB ASP A 691 2.857 3.419 -0.461 1.00 0.00 C ATOM 463 CG ASP A 691 3.445 3.628 0.921 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.732 4.792 1.275 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.619 2.630 1.650 1.00 0.00 O ATOM 0 H ASP A 691 2.352 5.660 -1.518 1.00 0.00 H new ATOM 0 HA ASP A 691 4.756 4.033 -1.259 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.851 3.838 -0.493 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.763 2.351 -0.656 1.00 0.00 H new ATOM 470 N TRP A 692 2.797 3.833 -3.799 1.00 0.00 N ATOM 471 CA TRP A 692 2.557 3.186 -5.085 1.00 0.00 C ATOM 472 C TRP A 692 3.866 2.794 -5.771 1.00 0.00 C ATOM 473 O TRP A 692 3.985 1.685 -6.295 1.00 0.00 O ATOM 474 CB TRP A 692 1.729 4.122 -5.979 1.00 0.00 C ATOM 475 CG TRP A 692 1.992 3.982 -7.451 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.269 4.994 -8.321 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.000 2.775 -8.222 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.451 4.495 -9.586 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.290 3.134 -9.554 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.791 1.427 -7.918 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.376 2.192 -10.576 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.877 0.493 -8.935 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.169 0.880 -10.249 1.00 0.00 C ATOM 0 H TRP A 692 2.334 4.735 -3.692 1.00 0.00 H new ATOM 0 HA TRP A 692 2.000 2.265 -4.912 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.671 3.936 -5.794 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.928 5.153 -5.685 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.336 6.038 -8.053 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.670 5.047 -10.415 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.566 1.120 -6.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.598 2.487 -11.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.716 -0.551 -8.712 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.232 0.127 -11.020 1.00 0.00 H new ATOM 494 N GLU A 693 4.845 3.695 -5.781 1.00 0.00 N ATOM 495 CA GLU A 693 6.122 3.402 -6.425 1.00 0.00 C ATOM 496 C GLU A 693 6.759 2.152 -5.824 1.00 0.00 C ATOM 497 O GLU A 693 7.178 1.251 -6.547 1.00 0.00 O ATOM 498 CB GLU A 693 7.071 4.596 -6.286 1.00 0.00 C ATOM 499 CG GLU A 693 7.480 5.204 -7.618 1.00 0.00 C ATOM 500 CD GLU A 693 7.850 6.670 -7.500 1.00 0.00 C ATOM 501 OE1 GLU A 693 8.336 7.075 -6.423 1.00 0.00 O ATOM 502 OE2 GLU A 693 7.655 7.413 -8.484 1.00 0.00 O ATOM 0 H GLU A 693 4.781 4.621 -5.357 1.00 0.00 H new ATOM 0 HA GLU A 693 5.936 3.218 -7.483 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.591 5.363 -5.678 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.966 4.278 -5.751 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.328 4.650 -8.021 1.00 0.00 H new ATOM 0 HG3 GLU A 693 6.661 5.096 -8.329 1.00 0.00 H new ATOM 509 N LYS A 694 6.799 2.089 -4.496 1.00 0.00 N ATOM 510 CA LYS A 694 7.349 0.932 -3.796 1.00 0.00 C ATOM 511 C LYS A 694 6.416 -0.267 -3.931 1.00 0.00 C ATOM 512 O LYS A 694 6.858 -1.413 -4.012 1.00 0.00 O ATOM 513 CB LYS A 694 7.585 1.257 -2.319 1.00 0.00 C ATOM 514 CG LYS A 694 6.315 1.592 -1.555 1.00 0.00 C ATOM 515 CD LYS A 694 6.552 1.586 -0.052 1.00 0.00 C ATOM 516 CE LYS A 694 6.737 2.993 0.492 1.00 0.00 C ATOM 517 NZ LYS A 694 8.096 3.191 1.067 1.00 0.00 N ATOM 0 H LYS A 694 6.456 2.828 -3.882 1.00 0.00 H new ATOM 0 HA LYS A 694 8.307 0.681 -4.252 1.00 0.00 H new ATOM 0 HB2 LYS A 694 8.071 0.406 -1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 694 8.274 2.099 -2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 694 5.951 2.572 -1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 694 5.537 0.870 -1.805 1.00 0.00 H new ATOM 0 HD2 LYS A 694 5.708 1.110 0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 694 7.435 0.989 0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 694 6.572 3.716 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 694 5.987 3.188 1.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 8.182 4.163 1.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 8.245 2.518 1.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 8.812 3.030 0.330 1.00 0.00 H new ATOM 531 N HIS A 695 5.116 0.013 -3.925 1.00 0.00 N ATOM 532 CA HIS A 695 4.092 -1.023 -4.014 1.00 0.00 C ATOM 533 C HIS A 695 4.218 -1.852 -5.290 1.00 0.00 C ATOM 534 O HIS A 695 3.876 -3.035 -5.302 1.00 0.00 O ATOM 535 CB HIS A 695 2.704 -0.387 -3.946 1.00 0.00 C ATOM 536 CG HIS A 695 1.599 -1.380 -3.769 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.681 -2.481 -2.946 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.365 -1.420 -4.329 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.519 -3.143 -3.030 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.314 -2.541 -3.857 1.00 0.00 N ATOM 0 H HIS A 695 4.744 0.960 -3.859 1.00 0.00 H new ATOM 0 HA HIS A 695 4.235 -1.697 -3.170 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.679 0.323 -3.120 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.528 0.181 -4.860 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.483 -2.745 -2.374 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.029 -0.698 -5.029 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.294 -4.051 -2.491 1.00 0.00 H new ATOM 548 N HIS A 696 4.700 -1.234 -6.363 1.00 0.00 N ATOM 549 CA HIS A 696 4.855 -1.931 -7.637 1.00 0.00 C ATOM 550 C HIS A 696 5.850 -3.090 -7.532 1.00 0.00 C ATOM 551 O HIS A 696 5.954 -3.907 -8.448 1.00 0.00 O ATOM 552 CB HIS A 696 5.288 -0.946 -8.733 1.00 0.00 C ATOM 553 CG HIS A 696 6.774 -0.782 -8.866 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.643 -0.884 -7.800 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.542 -0.523 -9.952 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.881 -0.694 -8.223 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.847 -0.473 -9.524 1.00 0.00 N ATOM 0 H HIS A 696 4.989 -0.256 -6.377 1.00 0.00 H new ATOM 0 HA HIS A 696 3.887 -2.355 -7.904 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.885 -1.283 -9.688 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.844 0.028 -8.526 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.194 -0.382 -10.965 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.769 -0.716 -7.609 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.658 -0.294 -10.116 1.00 0.00 H new ATOM 566 N HIS A 697 6.572 -3.166 -6.417 1.00 0.00 N ATOM 567 CA HIS A 697 7.542 -4.235 -6.207 1.00 0.00 C ATOM 568 C HIS A 697 6.842 -5.555 -5.899 1.00 0.00 C ATOM 569 O HIS A 697 7.352 -6.628 -6.220 1.00 0.00 O ATOM 570 CB HIS A 697 8.493 -3.871 -5.067 1.00 0.00 C ATOM 571 CG HIS A 697 9.615 -2.972 -5.486 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.526 -3.310 -6.463 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.969 -1.737 -5.053 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.394 -2.324 -6.613 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.077 -1.359 -5.770 1.00 0.00 N ATOM 0 H HIS A 697 6.503 -2.501 -5.647 1.00 0.00 H new ATOM 0 HA HIS A 697 8.116 -4.356 -7.126 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.926 -3.385 -4.273 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.910 -4.786 -4.646 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.472 -1.159 -4.288 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.221 -2.310 -7.307 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.575 -0.475 -5.668 1.00 0.00 H new ATOM 584 N ILE A 698 5.674 -5.472 -5.265 1.00 0.00 N ATOM 585 CA ILE A 698 4.915 -6.666 -4.906 1.00 0.00 C ATOM 586 C ILE A 698 3.543 -6.693 -5.579 1.00 0.00 C ATOM 587 O ILE A 698 2.771 -7.632 -5.383 1.00 0.00 O ATOM 588 CB ILE A 698 4.720 -6.767 -3.381 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.964 -5.542 -2.855 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.064 -6.908 -2.682 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.616 -5.878 -2.253 1.00 0.00 C ATOM 0 H ILE A 698 5.235 -4.593 -4.991 1.00 0.00 H new ATOM 0 HA ILE A 698 5.499 -7.517 -5.257 1.00 0.00 H new ATOM 0 HB ILE A 698 4.126 -7.655 -3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.575 -5.043 -2.103 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.822 -4.834 -3.671 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.909 -6.978 -1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.565 -7.809 -3.036 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.682 -6.038 -2.903 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.137 -4.964 -1.901 1.00 0.00 H new ATOM 0 HD12 ILE A 698 1.988 -6.350 -3.008 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.752 -6.562 -1.415 1.00 0.00 H new ATOM 603 N CYS A 699 3.236 -5.666 -6.367 1.00 0.00 N ATOM 604 CA CYS A 699 1.951 -5.592 -7.054 1.00 0.00 C ATOM 605 C CYS A 699 2.093 -5.974 -8.523 1.00 0.00 C ATOM 606 O CYS A 699 3.198 -5.997 -9.066 1.00 0.00 O ATOM 607 CB CYS A 699 1.365 -4.184 -6.936 1.00 0.00 C ATOM 608 SG CYS A 699 -0.433 -4.115 -7.112 1.00 0.00 S ATOM 0 H CYS A 699 3.857 -4.877 -6.545 1.00 0.00 H new ATOM 0 HA CYS A 699 1.274 -6.301 -6.578 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.641 -3.768 -5.967 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.818 -3.549 -7.697 1.00 0.00 H new ATOM 0 HG CYS A 699 -0.992 -4.398 -5.973 1.00 0.00 H new