USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=17 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 :FLIP no HD1:sc= -5.1! C(o=-6.8!,f=-5.9!) USER MOD Set 1.2: A 697 HIS :FLIP no HD1:sc= -0.766 X(o=-6.1,f=-5.9) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc= -0.247 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.102 X(o=4.2,f=3.9) USER MOD Set 2.3: A 666 CYS SG : rot 73:sc= 1.55 USER MOD Set 2.4: A 683 CYS SG : rot -133:sc= 0.926 USER MOD Set 2.5: A 687 CYS SG : rot 69:sc= 1.9 USER MOD Set 3.1: A 674 CYS SG : rot 157:sc= 1.7 USER MOD Set 3.2: A 677 CYS SG : rot -67:sc= 0.944 USER MOD Set 3.3: A 695 HIS : no HE2:sc= -2.65! C(o=0.052!,f=-3.3!) USER MOD Set 3.4: A 699 CYS SG : rot 81:sc= 0.0526 USER MOD Single : A 662 SER OG : rot 46:sc= 0.376 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 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 57:sc= 0.377 USER MOD Single : A 682 TYR OH : rot 180:sc= 0 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.37 K(o=-0.37,f=-2.2!) USER MOD Single : A 689 HIS : no HD1:sc= -0.0693 X(o=-0.069,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 -4.820 0.077 9.481 1.00 0.00 N ATOM 51 CA SER A 662 -3.871 1.178 9.605 1.00 0.00 C ATOM 52 C SER A 662 -3.221 1.488 8.261 1.00 0.00 C ATOM 53 O SER A 662 -2.885 0.580 7.502 1.00 0.00 O ATOM 54 CB SER A 662 -2.796 0.840 10.639 1.00 0.00 C ATOM 55 OG SER A 662 -2.431 1.984 11.391 1.00 0.00 O ATOM 0 HA SER A 662 -4.418 2.061 9.937 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.164 0.063 11.309 1.00 0.00 H new ATOM 0 HB3 SER A 662 -1.917 0.437 10.136 1.00 0.00 H new ATOM 0 HG SER A 662 -3.239 2.462 11.672 1.00 0.00 H new ATOM 61 N CYS A 663 -3.042 2.774 7.971 1.00 0.00 N ATOM 62 CA CYS A 663 -2.430 3.198 6.716 1.00 0.00 C ATOM 63 C CYS A 663 -0.992 2.700 6.620 1.00 0.00 C ATOM 64 O CYS A 663 -0.197 2.881 7.543 1.00 0.00 O ATOM 65 CB CYS A 663 -2.463 4.723 6.609 1.00 0.00 C ATOM 66 SG CYS A 663 -2.043 5.365 4.971 1.00 0.00 S ATOM 0 H CYS A 663 -3.312 3.540 8.588 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.999 2.767 5.892 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.460 5.073 6.879 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.770 5.142 7.339 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.656 6.495 4.778 1.00 0.00 H new ATOM 71 N TRP A 664 -0.667 2.065 5.498 1.00 0.00 N ATOM 72 CA TRP A 664 0.673 1.530 5.275 1.00 0.00 C ATOM 73 C TRP A 664 1.746 2.607 5.429 1.00 0.00 C ATOM 74 O TRP A 664 2.921 2.293 5.625 1.00 0.00 O ATOM 75 CB TRP A 664 0.765 0.896 3.885 1.00 0.00 C ATOM 76 CG TRP A 664 -0.008 -0.383 3.768 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.189 -0.681 4.381 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.347 -1.536 2.996 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.593 -1.948 4.039 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.666 -2.496 3.189 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.422 -1.851 2.159 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.635 -3.746 2.576 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.452 -3.093 1.552 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.429 -4.027 1.762 1.00 0.00 C ATOM 0 H TRP A 664 -1.315 1.908 4.726 1.00 0.00 H new ATOM 0 HA TRP A 664 0.853 0.768 6.034 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.396 1.605 3.144 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.812 0.704 3.649 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.728 -0.017 5.040 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.444 -2.407 4.364 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.215 -1.137 1.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.422 -4.468 2.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.278 -3.348 0.905 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.481 -4.988 1.272 1.00 0.00 H new ATOM 95 N ASN A 665 1.349 3.874 5.337 1.00 0.00 N ATOM 96 CA ASN A 665 2.287 4.983 5.464 1.00 0.00 C ATOM 97 C ASN A 665 2.033 5.768 6.751 1.00 0.00 C ATOM 98 O ASN A 665 2.908 5.870 7.613 1.00 0.00 O ATOM 99 CB ASN A 665 2.170 5.905 4.243 1.00 0.00 C ATOM 100 CG ASN A 665 2.828 7.256 4.453 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.053 7.376 4.418 1.00 0.00 O ATOM 102 ND2 ASN A 665 2.013 8.282 4.673 1.00 0.00 N ATOM 0 H ASN A 665 0.383 4.157 5.175 1.00 0.00 H new ATOM 0 HA ASN A 665 3.298 4.579 5.511 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.624 5.416 3.381 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.116 6.053 4.007 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.397 9.215 4.821 1.00 0.00 H new ATOM 0 HD22 ASN A 665 1.004 8.136 4.693 1.00 0.00 H new ATOM 109 N CYS A 666 0.844 6.354 6.853 1.00 0.00 N ATOM 110 CA CYS A 666 0.485 7.170 8.010 1.00 0.00 C ATOM 111 C CYS A 666 0.685 6.441 9.333 1.00 0.00 C ATOM 112 O CYS A 666 1.173 7.031 10.298 1.00 0.00 O ATOM 113 CB CYS A 666 -0.962 7.650 7.900 1.00 0.00 C ATOM 114 SG CYS A 666 -1.220 8.908 6.633 1.00 0.00 S ATOM 0 H CYS A 666 0.111 6.279 6.148 1.00 0.00 H new ATOM 0 HA CYS A 666 1.160 8.026 8.005 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.603 6.795 7.685 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.276 8.049 8.864 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.144 8.361 5.456 1.00 0.00 H new ATOM 119 N GLY A 667 0.302 5.168 9.394 1.00 0.00 N ATOM 120 CA GLY A 667 0.453 4.418 10.627 1.00 0.00 C ATOM 121 C GLY A 667 -0.692 4.657 11.596 1.00 0.00 C ATOM 122 O GLY A 667 -0.724 4.075 12.680 1.00 0.00 O ATOM 0 H GLY A 667 -0.107 4.647 8.618 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.514 3.354 10.397 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.393 4.695 11.104 1.00 0.00 H new ATOM 126 N ARG A 668 -1.633 5.516 11.207 1.00 0.00 N ATOM 127 CA ARG A 668 -2.780 5.827 12.053 1.00 0.00 C ATOM 128 C ARG A 668 -3.985 4.967 11.682 1.00 0.00 C ATOM 129 O ARG A 668 -4.344 4.038 12.404 1.00 0.00 O ATOM 130 CB ARG A 668 -3.137 7.311 11.938 1.00 0.00 C ATOM 131 CG ARG A 668 -3.250 8.013 13.282 1.00 0.00 C ATOM 132 CD ARG A 668 -4.507 7.595 14.027 1.00 0.00 C ATOM 133 NE ARG A 668 -5.232 8.744 14.566 1.00 0.00 N ATOM 134 CZ ARG A 668 -5.987 9.556 13.830 1.00 0.00 C ATOM 135 NH1 ARG A 668 -6.119 9.348 12.525 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.611 10.577 14.399 1.00 0.00 N ATOM 0 H ARG A 668 -1.622 6.007 10.313 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.508 5.605 13.085 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.379 7.813 11.337 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -4.083 7.409 11.405 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.374 7.783 13.888 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.258 9.092 13.130 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.159 7.038 13.354 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -4.239 6.921 14.841 1.00 0.00 H new ATOM 0 HE ARG A 668 -5.155 8.935 15.565 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -5.641 8.563 12.083 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -6.699 9.973 11.965 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.513 10.741 15.401 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -7.190 11.199 13.835 1.00 0.00 H new ATOM 150 N LYS A 669 -4.606 5.289 10.554 1.00 0.00 N ATOM 151 CA LYS A 669 -5.777 4.551 10.088 1.00 0.00 C ATOM 152 C LYS A 669 -5.905 4.624 8.570 1.00 0.00 C ATOM 153 O LYS A 669 -5.552 5.630 7.954 1.00 0.00 O ATOM 154 CB LYS A 669 -7.044 5.101 10.746 1.00 0.00 C ATOM 155 CG LYS A 669 -8.287 4.272 10.463 1.00 0.00 C ATOM 156 CD LYS A 669 -8.657 3.396 11.650 1.00 0.00 C ATOM 157 CE LYS A 669 -9.820 3.981 12.434 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.135 3.594 11.851 1.00 0.00 N ATOM 0 H LYS A 669 -4.320 6.055 9.944 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.651 3.506 10.370 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.890 5.153 11.824 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.211 6.120 10.398 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.120 4.933 10.224 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.116 3.646 9.587 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.919 2.398 11.299 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.793 3.287 12.306 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.768 3.641 13.468 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -9.736 5.068 12.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.902 4.013 12.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -11.196 3.940 10.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -11.227 2.558 11.858 1.00 0.00 H new ATOM 172 N ALA A 670 -6.418 3.552 7.973 1.00 0.00 N ATOM 173 CA ALA A 670 -6.602 3.491 6.528 1.00 0.00 C ATOM 174 C ALA A 670 -8.031 3.089 6.177 1.00 0.00 C ATOM 175 O ALA A 670 -8.653 2.294 6.881 1.00 0.00 O ATOM 176 CB ALA A 670 -5.607 2.518 5.910 1.00 0.00 C ATOM 0 H ALA A 670 -6.714 2.712 8.470 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.421 4.485 6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.756 2.482 4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.591 2.850 6.126 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.761 1.524 6.331 1.00 0.00 H new ATOM 182 N SER A 671 -8.551 3.648 5.088 1.00 0.00 N ATOM 183 CA SER A 671 -9.911 3.349 4.651 1.00 0.00 C ATOM 184 C SER A 671 -9.932 2.830 3.215 1.00 0.00 C ATOM 185 O SER A 671 -10.759 1.988 2.863 1.00 0.00 O ATOM 186 CB SER A 671 -10.788 4.596 4.766 1.00 0.00 C ATOM 187 OG SER A 671 -10.527 5.295 5.970 1.00 0.00 O ATOM 0 H SER A 671 -8.052 4.309 4.493 1.00 0.00 H new ATOM 0 HA SER A 671 -10.306 2.568 5.300 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.606 5.252 3.915 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.839 4.310 4.729 1.00 0.00 H new ATOM 0 HG SER A 671 -11.100 6.089 6.018 1.00 0.00 H new ATOM 193 N GLU A 672 -9.026 3.341 2.388 1.00 0.00 N ATOM 194 CA GLU A 672 -8.954 2.931 0.990 1.00 0.00 C ATOM 195 C GLU A 672 -8.082 1.689 0.825 1.00 0.00 C ATOM 196 O GLU A 672 -7.157 1.457 1.602 1.00 0.00 O ATOM 197 CB GLU A 672 -8.405 4.070 0.131 1.00 0.00 C ATOM 198 CG GLU A 672 -9.219 5.350 0.224 1.00 0.00 C ATOM 199 CD GLU A 672 -10.092 5.575 -0.995 1.00 0.00 C ATOM 200 OE1 GLU A 672 -11.006 4.758 -1.230 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.862 6.570 -1.715 1.00 0.00 O ATOM 0 H GLU A 672 -8.333 4.038 2.661 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.964 2.687 0.660 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.379 4.279 0.433 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.371 3.746 -0.909 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -9.847 5.313 1.114 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.544 6.197 0.345 1.00 0.00 H new ATOM 208 N THR A 673 -8.392 0.894 -0.195 1.00 0.00 N ATOM 209 CA THR A 673 -7.650 -0.330 -0.472 1.00 0.00 C ATOM 210 C THR A 673 -7.273 -0.419 -1.948 1.00 0.00 C ATOM 211 O THR A 673 -8.064 -0.065 -2.822 1.00 0.00 O ATOM 212 CB THR A 673 -8.475 -1.554 -0.070 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.946 -1.426 1.260 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.704 -2.852 -0.161 1.00 0.00 C ATOM 0 H THR A 673 -9.156 1.078 -0.846 1.00 0.00 H new ATOM 0 HA THR A 673 -6.733 -0.308 0.117 1.00 0.00 H new ATOM 0 HB THR A 673 -9.301 -1.591 -0.780 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.473 -2.217 1.498 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.348 -3.679 0.138 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.369 -3.005 -1.187 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.839 -2.808 0.500 1.00 0.00 H new ATOM 222 N CYS A 674 -6.059 -0.893 -2.219 1.00 0.00 N ATOM 223 CA CYS A 674 -5.574 -1.031 -3.590 1.00 0.00 C ATOM 224 C CYS A 674 -6.602 -1.734 -4.472 1.00 0.00 C ATOM 225 O CYS A 674 -7.001 -2.865 -4.196 1.00 0.00 O ATOM 226 CB CYS A 674 -4.256 -1.806 -3.611 1.00 0.00 C ATOM 227 SG CYS A 674 -3.454 -1.856 -5.231 1.00 0.00 S ATOM 0 H CYS A 674 -5.392 -1.188 -1.506 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.409 -0.030 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.571 -1.356 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.442 -2.827 -3.278 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.181 -2.073 -5.079 1.00 0.00 H new ATOM 232 N SER A 675 -7.021 -1.060 -5.536 1.00 0.00 N ATOM 233 CA SER A 675 -7.997 -1.627 -6.459 1.00 0.00 C ATOM 234 C SER A 675 -7.337 -2.631 -7.405 1.00 0.00 C ATOM 235 O SER A 675 -8.020 -3.413 -8.066 1.00 0.00 O ATOM 236 CB SER A 675 -8.672 -0.517 -7.264 1.00 0.00 C ATOM 237 OG SER A 675 -9.372 0.377 -6.416 1.00 0.00 O ATOM 0 H SER A 675 -6.702 -0.123 -5.781 1.00 0.00 H new ATOM 0 HA SER A 675 -8.751 -2.152 -5.873 1.00 0.00 H new ATOM 0 HB2 SER A 675 -7.921 0.031 -7.834 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.363 -0.955 -7.985 1.00 0.00 H new ATOM 0 HG SER A 675 -9.793 1.078 -6.956 1.00 0.00 H new ATOM 243 N GLY A 676 -6.008 -2.594 -7.472 1.00 0.00 N ATOM 244 CA GLY A 676 -5.284 -3.496 -8.349 1.00 0.00 C ATOM 245 C GLY A 676 -5.007 -4.851 -7.721 1.00 0.00 C ATOM 246 O GLY A 676 -4.974 -5.862 -8.422 1.00 0.00 O ATOM 0 H GLY A 676 -5.421 -1.956 -6.935 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.857 -3.638 -9.265 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.338 -3.035 -8.633 1.00 0.00 H new ATOM 250 N CYS A 677 -4.805 -4.885 -6.408 1.00 0.00 N ATOM 251 CA CYS A 677 -4.527 -6.144 -5.721 1.00 0.00 C ATOM 252 C CYS A 677 -5.494 -6.391 -4.562 1.00 0.00 C ATOM 253 O CYS A 677 -5.486 -7.467 -3.963 1.00 0.00 O ATOM 254 CB CYS A 677 -3.081 -6.170 -5.216 1.00 0.00 C ATOM 255 SG CYS A 677 -2.721 -4.953 -3.929 1.00 0.00 S ATOM 0 H CYS A 677 -4.828 -4.065 -5.802 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.670 -6.946 -6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.861 -7.165 -4.830 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.411 -5.999 -6.059 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.798 -3.756 -4.430 1.00 0.00 H new ATOM 260 N ASN A 678 -6.331 -5.403 -4.248 1.00 0.00 N ATOM 261 CA ASN A 678 -7.298 -5.536 -3.162 1.00 0.00 C ATOM 262 C ASN A 678 -6.612 -5.895 -1.846 1.00 0.00 C ATOM 263 O ASN A 678 -7.221 -6.501 -0.963 1.00 0.00 O ATOM 264 CB ASN A 678 -8.340 -6.600 -3.510 1.00 0.00 C ATOM 265 CG ASN A 678 -9.388 -6.087 -4.478 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.225 -6.178 -5.694 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.475 -5.543 -3.940 1.00 0.00 N ATOM 0 H ASN A 678 -6.358 -4.504 -4.730 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.792 -4.572 -3.036 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.840 -7.466 -3.945 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.828 -6.939 -2.596 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -11.215 -5.181 -4.541 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.569 -5.488 -2.926 1.00 0.00 H new ATOM 274 N THR A 679 -5.341 -5.526 -1.721 1.00 0.00 N ATOM 275 CA THR A 679 -4.576 -5.817 -0.513 1.00 0.00 C ATOM 276 C THR A 679 -4.107 -4.535 0.169 1.00 0.00 C ATOM 277 O THR A 679 -4.501 -4.242 1.298 1.00 0.00 O ATOM 278 CB THR A 679 -3.371 -6.698 -0.849 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.762 -7.800 -1.648 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.668 -7.243 0.375 1.00 0.00 C ATOM 0 H THR A 679 -4.819 -5.025 -2.440 1.00 0.00 H new ATOM 0 HA THR A 679 -5.231 -6.349 0.176 1.00 0.00 H new ATOM 0 HB THR A 679 -2.679 -6.048 -1.385 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.204 -7.475 -2.460 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.824 -7.859 0.066 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.309 -6.416 0.987 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.365 -7.848 0.956 1.00 0.00 H new ATOM 288 N ALA A 680 -3.263 -3.777 -0.523 1.00 0.00 N ATOM 289 CA ALA A 680 -2.735 -2.525 0.014 1.00 0.00 C ATOM 290 C ALA A 680 -3.856 -1.632 0.540 1.00 0.00 C ATOM 291 O ALA A 680 -4.971 -1.648 0.020 1.00 0.00 O ATOM 292 CB ALA A 680 -1.926 -1.795 -1.048 1.00 0.00 C ATOM 0 H ALA A 680 -2.929 -4.007 -1.459 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.080 -2.766 0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.539 -0.864 -0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.095 -2.423 -1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.564 -1.574 -1.904 1.00 0.00 H new ATOM 298 N ARG A 681 -3.551 -0.856 1.575 1.00 0.00 N ATOM 299 CA ARG A 681 -4.534 0.041 2.172 1.00 0.00 C ATOM 300 C ARG A 681 -3.932 1.421 2.422 1.00 0.00 C ATOM 301 O ARG A 681 -2.758 1.542 2.770 1.00 0.00 O ATOM 302 CB ARG A 681 -5.060 -0.541 3.485 1.00 0.00 C ATOM 303 CG ARG A 681 -5.724 -1.899 3.327 1.00 0.00 C ATOM 304 CD ARG A 681 -7.019 -1.983 4.119 1.00 0.00 C ATOM 305 NE ARG A 681 -7.672 -3.281 3.965 1.00 0.00 N ATOM 306 CZ ARG A 681 -8.762 -3.646 4.636 1.00 0.00 C ATOM 307 NH1 ARG A 681 -9.324 -2.818 5.506 1.00 0.00 N ATOM 308 NH2 ARG A 681 -9.292 -4.846 4.436 1.00 0.00 N ATOM 0 H ARG A 681 -2.632 -0.830 2.017 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.362 0.145 1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.233 -0.630 4.190 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.776 0.156 3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.929 -2.084 2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.041 -2.680 3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.811 -1.805 5.174 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.697 -1.195 3.790 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.269 -3.946 3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -8.921 -1.894 5.665 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -10.159 -3.105 6.017 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -8.864 -5.488 3.769 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -10.127 -5.127 4.950 1.00 0.00 H new ATOM 322 N TYR A 682 -4.744 2.458 2.246 1.00 0.00 N ATOM 323 CA TYR A 682 -4.293 3.828 2.455 1.00 0.00 C ATOM 324 C TYR A 682 -5.445 4.709 2.927 1.00 0.00 C ATOM 325 O TYR A 682 -6.612 4.321 2.850 1.00 0.00 O ATOM 326 CB TYR A 682 -3.698 4.395 1.166 1.00 0.00 C ATOM 327 CG TYR A 682 -2.610 3.530 0.569 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.307 3.595 1.044 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.888 2.649 -0.469 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.310 2.807 0.501 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.896 1.856 -1.015 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.609 1.939 -0.527 1.00 0.00 C ATOM 333 OH TYR A 682 0.380 1.152 -1.070 1.00 0.00 O ATOM 0 H TYR A 682 -5.719 2.375 1.959 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.523 3.818 3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.494 4.520 0.432 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.292 5.386 1.368 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.069 4.272 1.851 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.894 2.583 -0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.699 2.871 0.881 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.128 1.175 -1.820 1.00 0.00 H new ATOM 0 HH TYR A 682 0.002 0.597 -1.784 1.00 0.00 H new ATOM 343 N CYS A 683 -5.108 5.898 3.417 1.00 0.00 N ATOM 344 CA CYS A 683 -6.110 6.840 3.903 1.00 0.00 C ATOM 345 C CYS A 683 -6.506 7.841 2.818 1.00 0.00 C ATOM 346 O CYS A 683 -7.522 8.526 2.938 1.00 0.00 O ATOM 347 CB CYS A 683 -5.585 7.583 5.132 1.00 0.00 C ATOM 348 SG CYS A 683 -4.212 8.705 4.783 1.00 0.00 S ATOM 0 H CYS A 683 -4.147 6.232 3.488 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.998 6.270 4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.402 8.152 5.576 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.264 6.853 5.875 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.268 8.521 5.658 1.00 0.00 H new ATOM 353 N GLY A 684 -5.700 7.930 1.761 1.00 0.00 N ATOM 354 CA GLY A 684 -5.996 8.859 0.686 1.00 0.00 C ATOM 355 C GLY A 684 -5.272 8.518 -0.602 1.00 0.00 C ATOM 356 O GLY A 684 -4.503 7.559 -0.656 1.00 0.00 O ATOM 0 H GLY A 684 -4.852 7.378 1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.070 8.865 0.503 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.720 9.867 0.997 1.00 0.00 H new ATOM 360 N SER A 685 -5.523 9.307 -1.643 1.00 0.00 N ATOM 361 CA SER A 685 -4.896 9.091 -2.942 1.00 0.00 C ATOM 362 C SER A 685 -3.397 9.374 -2.888 1.00 0.00 C ATOM 363 O SER A 685 -2.599 8.657 -3.493 1.00 0.00 O ATOM 364 CB SER A 685 -5.556 9.975 -4.002 1.00 0.00 C ATOM 365 OG SER A 685 -5.765 9.258 -5.207 1.00 0.00 O ATOM 0 H SER A 685 -6.159 10.104 -1.611 1.00 0.00 H new ATOM 0 HA SER A 685 -5.035 8.044 -3.210 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.509 10.348 -3.627 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.928 10.845 -4.197 1.00 0.00 H new ATOM 0 HG SER A 685 -6.189 9.845 -5.867 1.00 0.00 H new ATOM 371 N PHE A 686 -3.019 10.425 -2.166 1.00 0.00 N ATOM 372 CA PHE A 686 -1.614 10.798 -2.043 1.00 0.00 C ATOM 373 C PHE A 686 -0.809 9.675 -1.398 1.00 0.00 C ATOM 374 O PHE A 686 0.266 9.315 -1.877 1.00 0.00 O ATOM 375 CB PHE A 686 -1.472 12.084 -1.225 1.00 0.00 C ATOM 376 CG PHE A 686 -1.927 11.948 0.201 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.269 12.058 0.529 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.010 11.714 1.215 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.689 11.935 1.841 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.425 11.590 2.527 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.766 11.700 2.840 1.00 0.00 C ATOM 0 H PHE A 686 -3.664 11.031 -1.659 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.221 10.972 -3.045 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.428 12.397 -1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.047 12.875 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.995 12.242 -0.249 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.040 11.628 0.976 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.738 12.023 2.084 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.701 11.407 3.308 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.092 11.602 3.865 1.00 0.00 H new ATOM 391 N CYS A 687 -1.338 9.124 -0.312 1.00 0.00 N ATOM 392 CA CYS A 687 -0.671 8.040 0.399 1.00 0.00 C ATOM 393 C CYS A 687 -0.447 6.844 -0.518 1.00 0.00 C ATOM 394 O CYS A 687 0.591 6.185 -0.454 1.00 0.00 O ATOM 395 CB CYS A 687 -1.493 7.616 1.615 1.00 0.00 C ATOM 396 SG CYS A 687 -1.079 8.516 3.126 1.00 0.00 S ATOM 0 H CYS A 687 -2.228 9.410 0.096 1.00 0.00 H new ATOM 0 HA CYS A 687 0.300 8.405 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.551 7.761 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.347 6.550 1.787 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.466 9.752 3.014 1.00 0.00 H new ATOM 401 N GLN A 688 -1.422 6.575 -1.379 1.00 0.00 N ATOM 402 CA GLN A 688 -1.323 5.465 -2.317 1.00 0.00 C ATOM 403 C GLN A 688 -0.254 5.749 -3.365 1.00 0.00 C ATOM 404 O GLN A 688 0.448 4.842 -3.810 1.00 0.00 O ATOM 405 CB GLN A 688 -2.671 5.221 -2.997 1.00 0.00 C ATOM 406 CG GLN A 688 -2.803 3.834 -3.604 1.00 0.00 C ATOM 407 CD GLN A 688 -3.255 3.868 -5.050 1.00 0.00 C ATOM 408 OE1 GLN A 688 -3.111 4.883 -5.734 1.00 0.00 O ATOM 409 NE2 GLN A 688 -3.805 2.757 -5.526 1.00 0.00 N ATOM 0 H GLN A 688 -2.288 7.110 -1.446 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.042 4.570 -1.763 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.468 5.367 -2.268 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.814 5.966 -3.779 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.843 3.321 -3.540 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.515 3.252 -3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.905 1.939 -4.925 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -4.128 2.721 -6.493 1.00 0.00 H new ATOM 418 N HIS A 689 -0.133 7.016 -3.752 1.00 0.00 N ATOM 419 CA HIS A 689 0.853 7.423 -4.746 1.00 0.00 C ATOM 420 C HIS A 689 2.263 7.371 -4.166 1.00 0.00 C ATOM 421 O HIS A 689 3.208 6.967 -4.845 1.00 0.00 O ATOM 422 CB HIS A 689 0.547 8.835 -5.250 1.00 0.00 C ATOM 423 CG HIS A 689 -0.669 8.911 -6.119 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.405 10.065 -6.286 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.278 7.965 -6.874 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.414 9.826 -7.104 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.360 8.560 -7.476 1.00 0.00 N ATOM 0 H HIS A 689 -0.707 7.778 -3.391 1.00 0.00 H new ATOM 0 HA HIS A 689 0.798 6.727 -5.583 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.413 9.496 -4.394 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.406 9.206 -5.809 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -0.970 6.935 -6.982 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.158 10.544 -7.416 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.015 8.099 -8.108 1.00 0.00 H new ATOM 436 N LYS A 690 2.399 7.780 -2.909 1.00 0.00 N ATOM 437 CA LYS A 690 3.694 7.777 -2.240 1.00 0.00 C ATOM 438 C LYS A 690 4.213 6.351 -2.083 1.00 0.00 C ATOM 439 O LYS A 690 5.389 6.077 -2.324 1.00 0.00 O ATOM 440 CB LYS A 690 3.589 8.451 -0.871 1.00 0.00 C ATOM 441 CG LYS A 690 3.846 9.949 -0.910 1.00 0.00 C ATOM 442 CD LYS A 690 2.990 10.689 0.106 1.00 0.00 C ATOM 443 CE LYS A 690 2.502 12.021 -0.443 1.00 0.00 C ATOM 444 NZ LYS A 690 3.593 13.033 -0.497 1.00 0.00 N ATOM 0 H LYS A 690 1.628 8.118 -2.333 1.00 0.00 H new ATOM 0 HA LYS A 690 4.398 8.338 -2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.595 8.272 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.302 7.986 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.900 10.144 -0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.636 10.329 -1.910 1.00 0.00 H new ATOM 0 HD2 LYS A 690 2.135 10.072 0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.567 10.858 1.015 1.00 0.00 H new ATOM 0 HE2 LYS A 690 2.094 11.874 -1.443 1.00 0.00 H new ATOM 0 HE3 LYS A 690 1.690 12.395 0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.219 13.926 -0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.966 13.193 0.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.357 12.688 -1.113 1.00 0.00 H new ATOM 458 N ASP A 691 3.326 5.448 -1.681 1.00 0.00 N ATOM 459 CA ASP A 691 3.690 4.047 -1.496 1.00 0.00 C ATOM 460 C ASP A 691 3.582 3.275 -2.809 1.00 0.00 C ATOM 461 O ASP A 691 4.123 2.178 -2.938 1.00 0.00 O ATOM 462 CB ASP A 691 2.796 3.402 -0.435 1.00 0.00 C ATOM 463 CG ASP A 691 3.372 3.527 0.961 1.00 0.00 C ATOM 464 OD1 ASP A 691 4.597 3.741 1.081 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.599 3.414 1.935 1.00 0.00 O ATOM 0 H ASP A 691 2.349 5.660 -1.477 1.00 0.00 H new ATOM 0 HA ASP A 691 4.726 4.009 -1.160 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.811 3.868 -0.462 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.656 2.348 -0.674 1.00 0.00 H new ATOM 470 N TRP A 692 2.868 3.847 -3.776 1.00 0.00 N ATOM 471 CA TRP A 692 2.671 3.213 -5.075 1.00 0.00 C ATOM 472 C TRP A 692 3.999 2.803 -5.709 1.00 0.00 C ATOM 473 O TRP A 692 4.123 1.692 -6.227 1.00 0.00 O ATOM 474 CB TRP A 692 1.895 4.168 -5.995 1.00 0.00 C ATOM 475 CG TRP A 692 2.213 4.035 -7.457 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.534 5.049 -8.308 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.240 2.832 -8.235 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.760 4.558 -9.569 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.586 3.198 -9.552 1.00 0.00 C ATOM 480 CE3 TRP A 692 2.006 1.484 -7.949 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.703 2.263 -10.577 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.122 0.558 -8.969 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.469 0.950 -10.268 1.00 0.00 C ATOM 0 H TRP A 692 2.414 4.755 -3.682 1.00 0.00 H new ATOM 0 HA TRP A 692 2.093 2.300 -4.932 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.828 3.998 -5.853 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.099 5.193 -5.685 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.601 6.090 -8.030 1.00 0.00 H new ATOM 0 HE1 TRP A 692 3.016 5.114 -10.385 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.740 1.172 -6.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.969 2.563 -11.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.942 -0.486 -8.760 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.554 0.201 -11.042 1.00 0.00 H new ATOM 494 N GLU A 693 4.991 3.689 -5.676 1.00 0.00 N ATOM 495 CA GLU A 693 6.290 3.375 -6.265 1.00 0.00 C ATOM 496 C GLU A 693 6.860 2.098 -5.654 1.00 0.00 C ATOM 497 O GLU A 693 7.291 1.194 -6.367 1.00 0.00 O ATOM 498 CB GLU A 693 7.264 4.536 -6.056 1.00 0.00 C ATOM 499 CG GLU A 693 8.433 4.530 -7.028 1.00 0.00 C ATOM 500 CD GLU A 693 8.012 4.858 -8.447 1.00 0.00 C ATOM 501 OE1 GLU A 693 7.624 3.925 -9.181 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.073 6.047 -8.824 1.00 0.00 O ATOM 0 H GLU A 693 4.923 4.616 -5.255 1.00 0.00 H new ATOM 0 HA GLU A 693 6.153 3.219 -7.335 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.723 5.477 -6.157 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.649 4.498 -5.037 1.00 0.00 H new ATOM 0 HG2 GLU A 693 9.179 5.253 -6.698 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.910 3.550 -7.012 1.00 0.00 H new ATOM 509 N LYS A 694 6.825 2.016 -4.330 1.00 0.00 N ATOM 510 CA LYS A 694 7.301 0.834 -3.623 1.00 0.00 C ATOM 511 C LYS A 694 6.343 -0.332 -3.843 1.00 0.00 C ATOM 512 O LYS A 694 6.756 -1.488 -3.926 1.00 0.00 O ATOM 513 CB LYS A 694 7.443 1.125 -2.127 1.00 0.00 C ATOM 514 CG LYS A 694 8.854 1.505 -1.712 1.00 0.00 C ATOM 515 CD LYS A 694 9.857 0.432 -2.103 1.00 0.00 C ATOM 516 CE LYS A 694 10.964 0.301 -1.070 1.00 0.00 C ATOM 517 NZ LYS A 694 11.496 -1.087 -0.997 1.00 0.00 N ATOM 0 H LYS A 694 6.471 2.756 -3.723 1.00 0.00 H new ATOM 0 HA LYS A 694 8.281 0.565 -4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.764 1.933 -1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.132 0.245 -1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.130 2.450 -2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.888 1.661 -0.634 1.00 0.00 H new ATOM 0 HD2 LYS A 694 9.345 -0.524 -2.212 1.00 0.00 H new ATOM 0 HD3 LYS A 694 10.290 0.674 -3.073 1.00 0.00 H new ATOM 0 HE2 LYS A 694 11.774 0.987 -1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.584 0.596 -0.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 12.249 -1.133 -0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 10.729 -1.739 -0.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 11.882 -1.360 -1.923 1.00 0.00 H new ATOM 531 N HIS A 695 5.056 -0.011 -3.907 1.00 0.00 N ATOM 532 CA HIS A 695 4.011 -1.011 -4.084 1.00 0.00 C ATOM 533 C HIS A 695 4.180 -1.811 -5.373 1.00 0.00 C ATOM 534 O HIS A 695 3.803 -2.982 -5.431 1.00 0.00 O ATOM 535 CB HIS A 695 2.640 -0.337 -4.071 1.00 0.00 C ATOM 536 CG HIS A 695 1.513 -1.285 -3.814 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.613 -2.398 -3.008 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.238 -1.272 -4.276 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.423 -3.014 -3.007 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.447 -2.371 -3.761 1.00 0.00 N ATOM 0 H HIS A 695 4.709 0.946 -3.838 1.00 0.00 H new ATOM 0 HA HIS A 695 4.092 -1.712 -3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.633 0.440 -3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.478 0.157 -5.029 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.446 -2.700 -2.502 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.180 -0.528 -4.938 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.205 -3.919 -2.460 1.00 0.00 H new ATOM 548 N HIS A 696 4.733 -1.187 -6.410 1.00 0.00 N ATOM 549 CA HIS A 696 4.922 -1.872 -7.686 1.00 0.00 C ATOM 550 C HIS A 696 5.927 -3.015 -7.567 1.00 0.00 C ATOM 551 O HIS A 696 6.054 -3.832 -8.480 1.00 0.00 O ATOM 552 CB HIS A 696 5.350 -0.885 -8.782 1.00 0.00 C ATOM 553 CG HIS A 696 6.743 -0.339 -8.644 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.898 -0.913 -8.221 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 7.073 0.955 -8.994 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.886 0.034 -8.327 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.363 1.151 -8.796 1.00 0.00 N flip ATOM 0 H HIS A 696 5.055 -0.219 -6.393 1.00 0.00 H new ATOM 0 HA HIS A 696 3.962 -2.304 -7.969 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.266 -1.382 -9.749 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.649 -0.050 -8.791 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.382 1.694 -9.372 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.924 -0.112 -8.068 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.869 2.018 -8.975 1.00 0.00 H new ATOM 566 N HIS A 697 6.629 -3.083 -6.438 1.00 0.00 N ATOM 567 CA HIS A 697 7.602 -4.145 -6.210 1.00 0.00 C ATOM 568 C HIS A 697 6.901 -5.464 -5.902 1.00 0.00 C ATOM 569 O HIS A 697 7.425 -6.539 -6.194 1.00 0.00 O ATOM 570 CB HIS A 697 8.538 -3.770 -5.058 1.00 0.00 C ATOM 571 CG HIS A 697 9.603 -2.793 -5.447 1.00 0.00 C ATOM 572 ND1 HIS A 697 9.559 -1.448 -5.597 1.00 0.00 N flip ATOM 573 CD2 HIS A 697 10.898 -3.166 -5.736 1.00 0.00 C flip ATOM 574 CE1 HIS A 697 10.816 -1.039 -5.968 1.00 0.00 C flip ATOM 575 NE2 HIS A 697 11.606 -2.094 -6.044 1.00 0.00 N flip ATOM 0 H HIS A 697 6.542 -2.417 -5.670 1.00 0.00 H new ATOM 0 HA HIS A 697 8.190 -4.269 -7.120 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.948 -3.348 -4.244 1.00 0.00 H new ATOM 0 HB3 HIS A 697 9.009 -4.675 -4.674 1.00 0.00 H new ATOM 0 HD2 HIS A 697 11.275 -4.178 -5.714 1.00 0.00 H new ATOM 0 HE1 HIS A 697 11.111 -0.019 -6.166 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.594 -2.083 -6.297 1.00 0.00 H new ATOM 584 N ILE A 698 5.716 -5.376 -5.302 1.00 0.00 N ATOM 585 CA ILE A 698 4.951 -6.567 -4.944 1.00 0.00 C ATOM 586 C ILE A 698 3.560 -6.567 -5.581 1.00 0.00 C ATOM 587 O ILE A 698 2.789 -7.507 -5.390 1.00 0.00 O ATOM 588 CB ILE A 698 4.792 -6.691 -3.416 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.084 -5.456 -2.850 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.149 -6.881 -2.756 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.869 -5.790 -2.011 1.00 0.00 C ATOM 0 H ILE A 698 5.266 -4.495 -5.054 1.00 0.00 H new ATOM 0 HA ILE A 698 5.516 -7.417 -5.326 1.00 0.00 H new ATOM 0 HB ILE A 698 4.179 -7.566 -3.200 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.790 -4.888 -2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.781 -4.811 -3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.020 -6.967 -1.677 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.616 -7.788 -3.139 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.785 -6.024 -2.978 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.417 -4.869 -1.642 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.145 -6.332 -2.619 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.169 -6.410 -1.166 1.00 0.00 H new ATOM 603 N CYS A 699 3.239 -5.519 -6.334 1.00 0.00 N ATOM 604 CA CYS A 699 1.935 -5.423 -6.985 1.00 0.00 C ATOM 605 C CYS A 699 2.043 -5.757 -8.469 1.00 0.00 C ATOM 606 O CYS A 699 3.061 -5.486 -9.105 1.00 0.00 O ATOM 607 CB CYS A 699 1.351 -4.019 -6.806 1.00 0.00 C ATOM 608 SG CYS A 699 -0.444 -3.937 -7.005 1.00 0.00 S ATOM 0 H CYS A 699 3.859 -4.728 -6.508 1.00 0.00 H new ATOM 0 HA CYS A 699 1.269 -6.147 -6.515 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.613 -3.652 -5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.817 -3.348 -7.528 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.021 -4.327 -5.907 1.00 0.00 H new