USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=18 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= -4.61! C(o=-6.1!,f=-4.7!) USER MOD Set 1.2: A 697 HIS :FLIP no HD1:sc= -0.127 X(o=-4.9,f=-4.7) USER MOD Set 2.1: A 663 CYS SG : rot 150:sc= -0.249 USER MOD Set 2.2: A 665 ASN : amide:sc= -0.275 X(o=4,f=3.6) USER MOD Set 2.3: A 666 CYS SG : rot 71:sc= 1.49 USER MOD Set 2.4: A 683 CYS SG : rot -133:sc= 0.854 USER MOD Set 2.5: A 687 CYS SG : rot 64:sc= 2.18 USER MOD Set 3.1: A 674 CYS SG : rot 158:sc= 1.7 USER MOD Set 3.2: A 677 CYS SG : rot -68:sc= 1.24 USER MOD Set 3.3: A 679 THR OG1 : rot 80:sc= 0.149 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -2.41! K(o=0.73!,f=-2.7) USER MOD Set 3.5: A 699 CYS SG : rot 87:sc= 0.0407 USER MOD Single : A 662 SER OG : rot -48:sc= 0.178 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= -0.289 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 682 TYR OH : rot 180:sc= 0 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 689 HIS : no HD1:sc= -0.0349 X(o=-0.035,f=-0.013) USER MOD Single : A 690 LYS NZ :NH3+ 149:sc= -0.0837 (180deg=-0.864) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.965 0.039 9.343 1.00 0.00 N ATOM 51 CA SER A 662 -4.042 1.158 9.486 1.00 0.00 C ATOM 52 C SER A 662 -3.374 1.483 8.154 1.00 0.00 C ATOM 53 O SER A 662 -3.130 0.591 7.340 1.00 0.00 O ATOM 54 CB SER A 662 -2.979 0.837 10.539 1.00 0.00 C ATOM 55 OG SER A 662 -3.351 1.343 11.810 1.00 0.00 O ATOM 0 HA SER A 662 -4.611 2.030 9.809 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.838 -0.242 10.601 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.023 1.267 10.238 1.00 0.00 H new ATOM 0 HG SER A 662 -3.646 2.273 11.718 1.00 0.00 H new ATOM 61 N CYS A 663 -3.079 2.760 7.933 1.00 0.00 N ATOM 62 CA CYS A 663 -2.439 3.195 6.697 1.00 0.00 C ATOM 63 C CYS A 663 -0.994 2.710 6.632 1.00 0.00 C ATOM 64 O CYS A 663 -0.223 2.897 7.573 1.00 0.00 O ATOM 65 CB CYS A 663 -2.482 4.720 6.596 1.00 0.00 C ATOM 66 SG CYS A 663 -2.033 5.376 4.971 1.00 0.00 S ATOM 0 H CYS A 663 -3.273 3.512 8.594 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.984 2.762 5.858 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.487 5.060 6.846 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.808 5.140 7.343 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.674 6.487 4.759 1.00 0.00 H new ATOM 71 N TRP A 664 -0.641 2.079 5.517 1.00 0.00 N ATOM 72 CA TRP A 664 0.709 1.556 5.324 1.00 0.00 C ATOM 73 C TRP A 664 1.769 2.644 5.496 1.00 0.00 C ATOM 74 O TRP A 664 2.943 2.343 5.709 1.00 0.00 O ATOM 75 CB TRP A 664 0.835 0.916 3.941 1.00 0.00 C ATOM 76 CG TRP A 664 0.082 -0.374 3.818 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.094 -0.694 4.431 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.453 -1.518 3.038 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.480 -1.965 4.082 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.546 -2.494 3.227 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.530 -1.812 2.198 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.496 -3.739 2.606 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.579 -3.048 1.584 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.571 -3.999 1.789 1.00 0.00 C ATOM 0 H TRP A 664 -1.271 1.917 4.732 1.00 0.00 H new ATOM 0 HA TRP A 664 0.881 0.800 6.090 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.470 1.616 3.189 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.888 0.737 3.725 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.642 -0.042 5.095 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.323 -2.439 4.406 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.311 -1.085 2.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.272 -4.474 2.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.409 -3.286 0.935 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.637 -4.956 1.293 1.00 0.00 H new ATOM 95 N ASN A 665 1.358 3.907 5.399 1.00 0.00 N ATOM 96 CA ASN A 665 2.281 5.028 5.542 1.00 0.00 C ATOM 97 C ASN A 665 2.000 5.805 6.830 1.00 0.00 C ATOM 98 O ASN A 665 2.859 5.908 7.706 1.00 0.00 O ATOM 99 CB ASN A 665 2.169 5.953 4.324 1.00 0.00 C ATOM 100 CG ASN A 665 2.792 7.318 4.554 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.013 7.467 4.539 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.950 8.321 4.769 1.00 0.00 N ATOM 0 H ASN A 665 0.391 4.178 5.222 1.00 0.00 H new ATOM 0 HA ASN A 665 3.297 4.637 5.600 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.652 5.479 3.470 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.117 6.079 4.066 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.309 9.262 4.931 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.944 8.151 4.773 1.00 0.00 H new ATOM 109 N CYS A 666 0.804 6.379 6.916 1.00 0.00 N ATOM 110 CA CYS A 666 0.418 7.185 8.071 1.00 0.00 C ATOM 111 C CYS A 666 0.619 6.456 9.394 1.00 0.00 C ATOM 112 O CYS A 666 1.100 7.047 10.361 1.00 0.00 O ATOM 113 CB CYS A 666 -1.036 7.639 7.948 1.00 0.00 C ATOM 114 SG CYS A 666 -1.303 8.909 6.695 1.00 0.00 S ATOM 0 H CYS A 666 0.083 6.301 6.198 1.00 0.00 H new ATOM 0 HA CYS A 666 1.076 8.054 8.075 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.657 6.775 7.713 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.370 8.019 8.913 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.172 8.386 5.512 1.00 0.00 H new ATOM 119 N GLY A 667 0.247 5.180 9.451 1.00 0.00 N ATOM 120 CA GLY A 667 0.400 4.429 10.682 1.00 0.00 C ATOM 121 C GLY A 667 -0.731 4.681 11.664 1.00 0.00 C ATOM 122 O GLY A 667 -0.746 4.117 12.758 1.00 0.00 O ATOM 0 H GLY A 667 -0.154 4.657 8.673 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.445 3.365 10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.348 4.694 11.150 1.00 0.00 H new ATOM 126 N ARG A 668 -1.678 5.534 11.277 1.00 0.00 N ATOM 127 CA ARG A 668 -2.812 5.857 12.135 1.00 0.00 C ATOM 128 C ARG A 668 -4.035 5.025 11.765 1.00 0.00 C ATOM 129 O ARG A 668 -4.442 4.134 12.510 1.00 0.00 O ATOM 130 CB ARG A 668 -3.143 7.348 12.038 1.00 0.00 C ATOM 131 CG ARG A 668 -3.441 7.993 13.382 1.00 0.00 C ATOM 132 CD ARG A 668 -4.925 7.948 13.704 1.00 0.00 C ATOM 133 NE ARG A 668 -5.601 9.193 13.345 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.922 9.314 13.238 1.00 0.00 C ATOM 135 NH1 ARG A 668 -7.713 8.272 13.461 1.00 0.00 N ATOM 136 NH2 ARG A 668 -7.456 10.483 12.906 1.00 0.00 N ATOM 0 H ARG A 668 -1.681 6.012 10.376 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.536 5.619 13.162 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.306 7.868 11.572 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -4.004 7.479 11.383 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.882 7.480 14.165 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.101 9.028 13.373 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.387 7.118 13.170 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.059 7.756 14.769 1.00 0.00 H new ATOM 0 HE ARG A 668 -5.027 10.017 13.166 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -7.309 7.371 13.716 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -8.725 8.372 13.377 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.854 11.288 12.733 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -8.468 10.576 12.824 1.00 0.00 H new ATOM 150 N LYS A 669 -4.619 5.327 10.613 1.00 0.00 N ATOM 151 CA LYS A 669 -5.801 4.610 10.146 1.00 0.00 C ATOM 152 C LYS A 669 -5.947 4.714 8.630 1.00 0.00 C ATOM 153 O LYS A 669 -5.586 5.725 8.027 1.00 0.00 O ATOM 154 CB LYS A 669 -7.055 5.158 10.827 1.00 0.00 C ATOM 155 CG LYS A 669 -8.288 4.292 10.620 1.00 0.00 C ATOM 156 CD LYS A 669 -8.509 3.349 11.791 1.00 0.00 C ATOM 157 CE LYS A 669 -9.555 3.889 12.753 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.063 2.833 13.671 1.00 0.00 N ATOM 0 H LYS A 669 -4.295 6.062 9.985 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.680 3.559 10.407 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.865 5.255 11.896 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.257 6.159 10.447 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.164 4.928 10.494 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.178 3.715 9.702 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.824 2.374 11.420 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.569 3.199 12.321 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.125 4.702 13.338 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.387 4.309 12.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -10.774 3.242 14.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.496 2.069 13.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -9.274 2.450 14.230 1.00 0.00 H new ATOM 172 N ALA A 670 -6.485 3.660 8.024 1.00 0.00 N ATOM 173 CA ALA A 670 -6.689 3.625 6.580 1.00 0.00 C ATOM 174 C ALA A 670 -8.093 3.137 6.237 1.00 0.00 C ATOM 175 O ALA A 670 -8.677 2.336 6.966 1.00 0.00 O ATOM 176 CB ALA A 670 -5.643 2.742 5.917 1.00 0.00 C ATOM 0 H ALA A 670 -6.788 2.817 8.512 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.581 4.640 6.199 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.810 2.727 4.840 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.649 3.137 6.125 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.720 1.728 6.310 1.00 0.00 H new ATOM 182 N SER A 671 -8.632 3.629 5.125 1.00 0.00 N ATOM 183 CA SER A 671 -9.971 3.243 4.691 1.00 0.00 C ATOM 184 C SER A 671 -9.968 2.726 3.253 1.00 0.00 C ATOM 185 O SER A 671 -10.783 1.879 2.888 1.00 0.00 O ATOM 186 CB SER A 671 -10.927 4.431 4.812 1.00 0.00 C ATOM 187 OG SER A 671 -11.035 4.865 6.157 1.00 0.00 O ATOM 0 H SER A 671 -8.164 4.294 4.510 1.00 0.00 H new ATOM 0 HA SER A 671 -10.309 2.435 5.340 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.572 5.252 4.189 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.911 4.149 4.438 1.00 0.00 H new ATOM 0 HG SER A 671 -11.650 5.626 6.207 1.00 0.00 H new ATOM 193 N GLU A 672 -9.055 3.248 2.439 1.00 0.00 N ATOM 194 CA GLU A 672 -8.961 2.839 1.041 1.00 0.00 C ATOM 195 C GLU A 672 -8.077 1.605 0.884 1.00 0.00 C ATOM 196 O GLU A 672 -7.152 1.384 1.665 1.00 0.00 O ATOM 197 CB GLU A 672 -8.410 3.986 0.191 1.00 0.00 C ATOM 198 CG GLU A 672 -9.309 5.211 0.166 1.00 0.00 C ATOM 199 CD GLU A 672 -9.044 6.103 -1.031 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.618 5.839 -2.109 1.00 0.00 O ATOM 201 OE2 GLU A 672 -8.263 7.068 -0.891 1.00 0.00 O ATOM 0 H GLU A 672 -8.373 3.952 2.721 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.964 2.586 0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.430 4.272 0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.263 3.633 -0.830 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.351 4.892 0.153 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -9.162 5.784 1.081 1.00 0.00 H new ATOM 208 N THR A 673 -8.378 0.804 -0.133 1.00 0.00 N ATOM 209 CA THR A 673 -7.623 -0.416 -0.403 1.00 0.00 C ATOM 210 C THR A 673 -7.244 -0.506 -1.879 1.00 0.00 C ATOM 211 O THR A 673 -8.037 -0.165 -2.755 1.00 0.00 O ATOM 212 CB THR A 673 -8.438 -1.644 0.002 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.944 -1.500 1.317 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.643 -2.932 -0.046 1.00 0.00 C ATOM 0 H THR A 673 -9.142 0.978 -0.786 1.00 0.00 H new ATOM 0 HA THR A 673 -6.707 -0.386 0.187 1.00 0.00 H new ATOM 0 HB THR A 673 -9.246 -1.707 -0.727 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.464 -2.295 1.556 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.280 -3.764 0.253 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.281 -3.098 -1.060 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.795 -2.862 0.635 1.00 0.00 H new ATOM 222 N CYS A 674 -6.026 -0.972 -2.147 1.00 0.00 N ATOM 223 CA CYS A 674 -5.540 -1.110 -3.517 1.00 0.00 C ATOM 224 C CYS A 674 -6.563 -1.823 -4.396 1.00 0.00 C ATOM 225 O CYS A 674 -6.951 -2.957 -4.117 1.00 0.00 O ATOM 226 CB CYS A 674 -4.215 -1.874 -3.537 1.00 0.00 C ATOM 227 SG CYS A 674 -3.420 -1.933 -5.161 1.00 0.00 S ATOM 0 H CYS A 674 -5.358 -1.260 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.383 -0.109 -3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.531 -1.411 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.391 -2.893 -3.193 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.149 -2.164 -5.014 1.00 0.00 H new ATOM 232 N SER A 675 -6.992 -1.153 -5.459 1.00 0.00 N ATOM 233 CA SER A 675 -7.966 -1.731 -6.377 1.00 0.00 C ATOM 234 C SER A 675 -7.302 -2.731 -7.324 1.00 0.00 C ATOM 235 O SER A 675 -7.980 -3.518 -7.985 1.00 0.00 O ATOM 236 CB SER A 675 -8.653 -0.628 -7.184 1.00 0.00 C ATOM 237 OG SER A 675 -9.624 0.045 -6.402 1.00 0.00 O ATOM 0 H SER A 675 -6.682 -0.213 -5.706 1.00 0.00 H new ATOM 0 HA SER A 675 -8.713 -2.261 -5.786 1.00 0.00 H new ATOM 0 HB2 SER A 675 -7.909 0.085 -7.538 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.127 -1.059 -8.066 1.00 0.00 H new ATOM 0 HG SER A 675 -10.048 0.746 -6.939 1.00 0.00 H new ATOM 243 N GLY A 676 -5.973 -2.686 -7.395 1.00 0.00 N ATOM 244 CA GLY A 676 -5.244 -3.584 -8.272 1.00 0.00 C ATOM 245 C GLY A 676 -4.951 -4.932 -7.640 1.00 0.00 C ATOM 246 O GLY A 676 -4.892 -5.944 -8.340 1.00 0.00 O ATOM 0 H GLY A 676 -5.389 -2.043 -6.860 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.820 -3.736 -9.185 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.304 -3.114 -8.562 1.00 0.00 H new ATOM 250 N CYS A 677 -4.761 -4.962 -6.324 1.00 0.00 N ATOM 251 CA CYS A 677 -4.467 -6.215 -5.634 1.00 0.00 C ATOM 252 C CYS A 677 -5.426 -6.467 -4.468 1.00 0.00 C ATOM 253 O CYS A 677 -5.407 -7.541 -3.868 1.00 0.00 O ATOM 254 CB CYS A 677 -3.019 -6.225 -5.137 1.00 0.00 C ATOM 255 SG CYS A 677 -2.668 -5.018 -3.838 1.00 0.00 S ATOM 0 H CYS A 677 -4.805 -4.142 -5.719 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.605 -7.021 -6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.782 -7.221 -4.764 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.356 -6.035 -5.981 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.747 -3.817 -4.329 1.00 0.00 H new ATOM 260 N ASN A 678 -6.267 -5.484 -4.148 1.00 0.00 N ATOM 261 CA ASN A 678 -7.227 -5.624 -3.057 1.00 0.00 C ATOM 262 C ASN A 678 -6.529 -5.971 -1.742 1.00 0.00 C ATOM 263 O ASN A 678 -7.125 -6.584 -0.857 1.00 0.00 O ATOM 264 CB ASN A 678 -8.260 -6.700 -3.394 1.00 0.00 C ATOM 265 CG ASN A 678 -9.291 -6.217 -4.395 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.947 -5.739 -5.477 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.565 -6.340 -4.040 1.00 0.00 N ATOM 0 H ASN A 678 -6.302 -4.585 -4.628 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.731 -4.665 -2.934 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.751 -7.576 -3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.764 -7.015 -2.480 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -11.303 -6.033 -4.674 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.805 -6.742 -3.134 1.00 0.00 H new ATOM 274 N THR A 679 -5.264 -5.584 -1.625 1.00 0.00 N ATOM 275 CA THR A 679 -4.488 -5.865 -0.421 1.00 0.00 C ATOM 276 C THR A 679 -4.030 -4.578 0.257 1.00 0.00 C ATOM 277 O THR A 679 -4.417 -4.290 1.391 1.00 0.00 O ATOM 278 CB THR A 679 -3.275 -6.731 -0.763 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.617 -7.719 -1.718 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.686 -7.438 0.438 1.00 0.00 C ATOM 0 H THR A 679 -4.754 -5.076 -2.347 1.00 0.00 H new ATOM 0 HA THR A 679 -5.133 -6.405 0.272 1.00 0.00 H new ATOM 0 HB THR A 679 -2.530 -6.040 -1.159 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.630 -7.319 -2.613 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.829 -8.035 0.125 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.365 -6.700 1.173 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.439 -8.089 0.882 1.00 0.00 H new ATOM 288 N ALA A 680 -3.203 -3.807 -0.443 1.00 0.00 N ATOM 289 CA ALA A 680 -2.686 -2.549 0.091 1.00 0.00 C ATOM 290 C ALA A 680 -3.814 -1.667 0.617 1.00 0.00 C ATOM 291 O ALA A 680 -4.932 -1.699 0.104 1.00 0.00 O ATOM 292 CB ALA A 680 -1.887 -1.812 -0.974 1.00 0.00 C ATOM 0 H ALA A 680 -2.876 -4.031 -1.383 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.027 -2.783 0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.508 -0.877 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.050 -2.432 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.530 -1.598 -1.828 1.00 0.00 H new ATOM 298 N ARG A 681 -3.512 -0.880 1.646 1.00 0.00 N ATOM 299 CA ARG A 681 -4.501 0.010 2.243 1.00 0.00 C ATOM 300 C ARG A 681 -3.913 1.397 2.481 1.00 0.00 C ATOM 301 O ARG A 681 -2.745 1.531 2.842 1.00 0.00 O ATOM 302 CB ARG A 681 -5.010 -0.574 3.564 1.00 0.00 C ATOM 303 CG ARG A 681 -6.170 -1.542 3.396 1.00 0.00 C ATOM 304 CD ARG A 681 -7.479 -0.935 3.877 1.00 0.00 C ATOM 305 NE ARG A 681 -8.471 -1.958 4.198 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.775 -1.716 4.313 1.00 0.00 C ATOM 307 NH1 ARG A 681 -10.248 -0.490 4.135 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.609 -2.705 4.608 1.00 0.00 N ATOM 0 H ARG A 681 -2.591 -0.841 2.083 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.335 0.104 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.189 -1.087 4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.321 0.242 4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.262 -1.822 2.347 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.966 -2.456 3.953 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.292 -0.322 4.759 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.876 -0.273 3.107 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.146 -2.914 4.343 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -9.612 0.274 3.909 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -11.248 -0.311 4.225 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.251 -3.650 4.747 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.608 -2.520 4.696 1.00 0.00 H new ATOM 322 N TYR A 682 -4.730 2.426 2.279 1.00 0.00 N ATOM 323 CA TYR A 682 -4.291 3.803 2.475 1.00 0.00 C ATOM 324 C TYR A 682 -5.456 4.682 2.918 1.00 0.00 C ATOM 325 O TYR A 682 -6.617 4.283 2.837 1.00 0.00 O ATOM 326 CB TYR A 682 -3.680 4.355 1.185 1.00 0.00 C ATOM 327 CG TYR A 682 -2.616 3.462 0.588 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.300 3.524 1.032 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.926 2.556 -0.419 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.325 2.711 0.488 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.955 1.739 -0.967 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.657 1.820 -0.510 1.00 0.00 C ATOM 333 OH TYR A 682 0.312 1.008 -1.055 1.00 0.00 O ATOM 0 H TYR A 682 -5.700 2.332 1.979 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.532 3.811 3.258 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.473 4.502 0.451 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.248 5.335 1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.036 4.219 1.815 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.942 2.489 -0.779 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.693 2.773 0.843 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.212 1.040 -1.750 1.00 0.00 H new ATOM 0 HH TYR A 682 -0.088 0.439 -1.745 1.00 0.00 H new ATOM 343 N CYS A 683 -5.133 5.884 3.385 1.00 0.00 N ATOM 344 CA CYS A 683 -6.150 6.826 3.844 1.00 0.00 C ATOM 345 C CYS A 683 -6.513 7.830 2.749 1.00 0.00 C ATOM 346 O CYS A 683 -7.533 8.513 2.841 1.00 0.00 O ATOM 347 CB CYS A 683 -5.663 7.567 5.089 1.00 0.00 C ATOM 348 SG CYS A 683 -4.264 8.670 4.790 1.00 0.00 S ATOM 0 H CYS A 683 -4.176 6.229 3.456 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.045 6.255 4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.489 8.148 5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.380 6.836 5.847 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.356 8.476 5.700 1.00 0.00 H new ATOM 353 N GLY A 684 -5.676 7.922 1.717 1.00 0.00 N ATOM 354 CA GLY A 684 -5.943 8.854 0.636 1.00 0.00 C ATOM 355 C GLY A 684 -5.193 8.511 -0.636 1.00 0.00 C ATOM 356 O GLY A 684 -4.415 7.559 -0.672 1.00 0.00 O ATOM 0 H GLY A 684 -4.824 7.371 1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.013 8.866 0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.669 9.860 0.954 1.00 0.00 H new ATOM 360 N SER A 685 -5.431 9.294 -1.685 1.00 0.00 N ATOM 361 CA SER A 685 -4.778 9.077 -2.971 1.00 0.00 C ATOM 362 C SER A 685 -3.284 9.372 -2.890 1.00 0.00 C ATOM 363 O SER A 685 -2.469 8.653 -3.467 1.00 0.00 O ATOM 364 CB SER A 685 -5.424 9.952 -4.047 1.00 0.00 C ATOM 365 OG SER A 685 -5.458 9.285 -5.297 1.00 0.00 O ATOM 0 H SER A 685 -6.073 10.086 -1.668 1.00 0.00 H new ATOM 0 HA SER A 685 -4.904 8.027 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.437 10.216 -3.745 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.867 10.884 -4.144 1.00 0.00 H new ATOM 0 HG SER A 685 -5.877 9.865 -5.966 1.00 0.00 H new ATOM 371 N PHE A 686 -2.929 10.436 -2.175 1.00 0.00 N ATOM 372 CA PHE A 686 -1.530 10.820 -2.027 1.00 0.00 C ATOM 373 C PHE A 686 -0.734 9.709 -1.349 1.00 0.00 C ATOM 374 O PHE A 686 0.354 9.349 -1.798 1.00 0.00 O ATOM 375 CB PHE A 686 -1.413 12.121 -1.226 1.00 0.00 C ATOM 376 CG PHE A 686 -1.815 11.986 0.217 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.150 12.018 0.584 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.855 11.831 1.204 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.521 11.896 1.910 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.220 11.709 2.531 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.554 11.742 2.885 1.00 0.00 C ATOM 0 H PHE A 686 -3.589 11.045 -1.691 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.115 10.984 -3.022 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.383 12.475 -1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.034 12.883 -1.696 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.910 12.140 -0.174 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.190 11.805 0.933 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.565 11.921 2.184 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.462 11.588 3.291 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.841 11.648 3.922 1.00 0.00 H new ATOM 391 N CYS A 687 -1.286 9.170 -0.267 1.00 0.00 N ATOM 392 CA CYS A 687 -0.630 8.099 0.474 1.00 0.00 C ATOM 393 C CYS A 687 -0.384 6.892 -0.423 1.00 0.00 C ATOM 394 O CYS A 687 0.648 6.229 -0.319 1.00 0.00 O ATOM 395 CB CYS A 687 -1.476 7.691 1.677 1.00 0.00 C ATOM 396 SG CYS A 687 -1.102 8.618 3.181 1.00 0.00 S ATOM 0 H CYS A 687 -2.186 9.458 0.116 1.00 0.00 H new ATOM 0 HA CYS A 687 0.332 8.470 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.529 7.826 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.327 6.629 1.870 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.390 9.873 3.000 1.00 0.00 H new ATOM 401 N GLN A 688 -1.332 6.616 -1.308 1.00 0.00 N ATOM 402 CA GLN A 688 -1.210 5.496 -2.230 1.00 0.00 C ATOM 403 C GLN A 688 -0.168 5.798 -3.301 1.00 0.00 C ATOM 404 O GLN A 688 0.509 4.897 -3.792 1.00 0.00 O ATOM 405 CB GLN A 688 -2.560 5.196 -2.885 1.00 0.00 C ATOM 406 CG GLN A 688 -2.556 3.942 -3.743 1.00 0.00 C ATOM 407 CD GLN A 688 -3.909 3.655 -4.362 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.191 4.069 -5.487 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.756 2.943 -3.628 1.00 0.00 N ATOM 0 H GLN A 688 -2.194 7.152 -1.407 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.889 4.620 -1.666 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.316 5.091 -2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.852 6.046 -3.501 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.814 4.050 -4.534 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.251 3.091 -3.134 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.480 2.620 -2.701 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.682 2.719 -3.992 1.00 0.00 H new ATOM 418 N HIS A 689 -0.047 7.073 -3.657 1.00 0.00 N ATOM 419 CA HIS A 689 0.910 7.500 -4.673 1.00 0.00 C ATOM 420 C HIS A 689 2.343 7.422 -4.151 1.00 0.00 C ATOM 421 O HIS A 689 3.250 6.999 -4.869 1.00 0.00 O ATOM 422 CB HIS A 689 0.596 8.927 -5.128 1.00 0.00 C ATOM 423 CG HIS A 689 -0.095 8.992 -6.456 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.311 9.614 -6.641 1.00 0.00 N ATOM 425 CD2 HIS A 689 0.268 8.509 -7.667 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.668 9.510 -7.909 1.00 0.00 C ATOM 427 NE2 HIS A 689 -0.727 8.844 -8.553 1.00 0.00 N ATOM 0 H HIS A 689 -0.601 7.830 -3.256 1.00 0.00 H new ATOM 0 HA HIS A 689 0.821 6.824 -5.523 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.030 9.410 -4.378 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.525 9.495 -5.182 1.00 0.00 H new ATOM 0 HD2 HIS A 689 1.171 7.962 -7.894 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.575 9.903 -8.344 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -0.737 8.615 -9.547 1.00 0.00 H new ATOM 436 N LYS A 690 2.545 7.834 -2.903 1.00 0.00 N ATOM 437 CA LYS A 690 3.875 7.808 -2.299 1.00 0.00 C ATOM 438 C LYS A 690 4.350 6.372 -2.098 1.00 0.00 C ATOM 439 O LYS A 690 5.539 6.078 -2.220 1.00 0.00 O ATOM 440 CB LYS A 690 3.875 8.570 -0.967 1.00 0.00 C ATOM 441 CG LYS A 690 3.403 7.746 0.223 1.00 0.00 C ATOM 442 CD LYS A 690 2.766 8.622 1.289 1.00 0.00 C ATOM 443 CE LYS A 690 3.817 9.365 2.100 1.00 0.00 C ATOM 444 NZ LYS A 690 4.275 10.607 1.417 1.00 0.00 N ATOM 0 H LYS A 690 1.809 8.188 -2.292 1.00 0.00 H new ATOM 0 HA LYS A 690 4.569 8.303 -2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 690 4.884 8.931 -0.768 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.236 9.448 -1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 690 2.684 6.999 -0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.248 7.206 0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 690 2.094 9.339 0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 690 2.160 8.006 1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.407 9.619 3.078 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.671 8.710 2.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.539 11.317 2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 5.099 10.391 0.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 3.507 10.981 0.824 1.00 0.00 H new ATOM 458 N ASP A 691 3.411 5.483 -1.794 1.00 0.00 N ATOM 459 CA ASP A 691 3.727 4.075 -1.581 1.00 0.00 C ATOM 460 C ASP A 691 3.603 3.286 -2.882 1.00 0.00 C ATOM 461 O ASP A 691 4.158 2.196 -3.012 1.00 0.00 O ATOM 462 CB ASP A 691 2.804 3.478 -0.518 1.00 0.00 C ATOM 463 CG ASP A 691 3.208 3.876 0.889 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.170 5.085 1.198 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.564 2.978 1.680 1.00 0.00 O ATOM 0 H ASP A 691 2.423 5.713 -1.689 1.00 0.00 H new ATOM 0 HA ASP A 691 4.758 4.009 -1.234 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.781 3.804 -0.705 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.813 2.391 -0.602 1.00 0.00 H new ATOM 470 N TRP A 692 2.860 3.838 -3.838 1.00 0.00 N ATOM 471 CA TRP A 692 2.644 3.188 -5.127 1.00 0.00 C ATOM 472 C TRP A 692 3.964 2.793 -5.786 1.00 0.00 C ATOM 473 O TRP A 692 4.090 1.684 -6.306 1.00 0.00 O ATOM 474 CB TRP A 692 1.832 4.124 -6.036 1.00 0.00 C ATOM 475 CG TRP A 692 2.121 3.984 -7.504 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.412 4.996 -8.369 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.144 2.777 -8.275 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.615 4.499 -9.631 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.457 3.137 -9.602 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.932 1.428 -7.977 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.562 2.197 -10.624 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.037 0.497 -8.992 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.349 0.885 -10.302 1.00 0.00 C ATOM 0 H TRP A 692 2.395 4.741 -3.742 1.00 0.00 H new ATOM 0 HA TRP A 692 2.084 2.267 -4.965 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.771 3.938 -5.870 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.026 5.155 -5.739 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.474 6.040 -8.099 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.846 5.052 -10.456 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.690 1.119 -6.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.803 2.493 -11.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.876 -0.548 -8.772 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.423 0.132 -11.073 1.00 0.00 H new ATOM 494 N GLU A 693 4.946 3.690 -5.772 1.00 0.00 N ATOM 495 CA GLU A 693 6.238 3.391 -6.382 1.00 0.00 C ATOM 496 C GLU A 693 6.835 2.126 -5.774 1.00 0.00 C ATOM 497 O GLU A 693 7.265 1.222 -6.488 1.00 0.00 O ATOM 498 CB GLU A 693 7.198 4.568 -6.200 1.00 0.00 C ATOM 499 CG GLU A 693 7.387 5.399 -7.459 1.00 0.00 C ATOM 500 CD GLU A 693 8.483 4.857 -8.355 1.00 0.00 C ATOM 501 OE1 GLU A 693 9.665 4.925 -7.956 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.160 4.366 -9.457 1.00 0.00 O ATOM 0 H GLU A 693 4.875 4.617 -5.352 1.00 0.00 H new ATOM 0 HA GLU A 693 6.085 3.226 -7.449 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.824 5.211 -5.403 1.00 0.00 H new ATOM 0 HB3 GLU A 693 8.167 4.189 -5.876 1.00 0.00 H new ATOM 0 HG2 GLU A 693 6.450 5.429 -8.015 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.625 6.426 -7.180 1.00 0.00 H new ATOM 509 N LYS A 694 6.822 2.051 -4.447 1.00 0.00 N ATOM 510 CA LYS A 694 7.323 0.880 -3.739 1.00 0.00 C ATOM 511 C LYS A 694 6.378 -0.299 -3.935 1.00 0.00 C ATOM 512 O LYS A 694 6.806 -1.451 -4.015 1.00 0.00 O ATOM 513 CB LYS A 694 7.482 1.185 -2.249 1.00 0.00 C ATOM 514 CG LYS A 694 8.662 2.090 -1.935 1.00 0.00 C ATOM 515 CD LYS A 694 9.836 1.303 -1.375 1.00 0.00 C ATOM 516 CE LYS A 694 9.827 1.295 0.145 1.00 0.00 C ATOM 517 NZ LYS A 694 10.799 0.314 0.701 1.00 0.00 N ATOM 0 H LYS A 694 6.469 2.790 -3.839 1.00 0.00 H new ATOM 0 HA LYS A 694 8.299 0.620 -4.148 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.568 1.653 -1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.599 0.248 -1.705 1.00 0.00 H new ATOM 0 HG2 LYS A 694 8.972 2.612 -2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.357 2.851 -1.216 1.00 0.00 H new ATOM 0 HD2 LYS A 694 9.798 0.279 -1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 694 10.770 1.737 -1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 694 10.066 2.292 0.515 1.00 0.00 H new ATOM 0 HE3 LYS A 694 8.825 1.055 0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 10.762 0.339 1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 10.556 -0.641 0.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 11.759 0.558 0.383 1.00 0.00 H new ATOM 531 N HIS A 695 5.087 0.004 -3.981 1.00 0.00 N ATOM 532 CA HIS A 695 4.052 -1.011 -4.132 1.00 0.00 C ATOM 533 C HIS A 695 4.209 -1.820 -5.418 1.00 0.00 C ATOM 534 O HIS A 695 3.844 -2.994 -5.462 1.00 0.00 O ATOM 535 CB HIS A 695 2.671 -0.355 -4.102 1.00 0.00 C ATOM 536 CG HIS A 695 1.560 -1.316 -3.821 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.686 -2.419 -3.008 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.278 -1.321 -4.266 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.503 -3.050 -2.986 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.385 -2.423 -3.733 1.00 0.00 N ATOM 0 H HIS A 695 4.729 0.957 -3.915 1.00 0.00 H new ATOM 0 HA HIS A 695 4.157 -1.703 -3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.665 0.427 -3.342 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.487 0.130 -5.060 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.529 -2.706 -2.511 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.158 -0.587 -4.928 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.303 -3.954 -2.429 1.00 0.00 H new ATOM 548 N HIS A 696 4.737 -1.196 -6.468 1.00 0.00 N ATOM 549 CA HIS A 696 4.913 -1.886 -7.742 1.00 0.00 C ATOM 550 C HIS A 696 5.931 -3.021 -7.636 1.00 0.00 C ATOM 551 O HIS A 696 6.055 -3.835 -8.550 1.00 0.00 O ATOM 552 CB HIS A 696 5.316 -0.902 -8.851 1.00 0.00 C ATOM 553 CG HIS A 696 6.706 -0.343 -8.737 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.869 -0.899 -8.312 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 7.022 0.946 -9.117 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.849 0.054 -8.446 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.313 1.156 -8.934 1.00 0.00 N flip ATOM 0 H HIS A 696 5.047 -0.224 -6.463 1.00 0.00 H new ATOM 0 HA HIS A 696 3.951 -2.327 -8.004 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.222 -1.406 -9.813 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.608 -0.074 -8.854 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.321 1.671 -9.504 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.891 -0.078 -8.193 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.811 2.023 -9.136 1.00 0.00 H new ATOM 566 N HIS A 697 6.646 -3.086 -6.515 1.00 0.00 N ATOM 567 CA HIS A 697 7.630 -4.139 -6.300 1.00 0.00 C ATOM 568 C HIS A 697 6.946 -5.466 -5.989 1.00 0.00 C ATOM 569 O HIS A 697 7.474 -6.534 -6.296 1.00 0.00 O ATOM 570 CB HIS A 697 8.577 -3.761 -5.159 1.00 0.00 C ATOM 571 CG HIS A 697 9.675 -2.832 -5.576 1.00 0.00 C ATOM 572 ND1 HIS A 697 9.714 -1.480 -5.648 1.00 0.00 N flip ATOM 573 CD2 HIS A 697 10.919 -3.271 -5.981 1.00 0.00 C flip ATOM 574 CE1 HIS A 697 10.966 -1.132 -6.091 1.00 0.00 C flip ATOM 575 NE2 HIS A 697 11.673 -2.229 -6.284 1.00 0.00 N flip ATOM 0 H HIS A 697 6.561 -2.423 -5.745 1.00 0.00 H new ATOM 0 HA HIS A 697 8.208 -4.253 -7.217 1.00 0.00 H new ATOM 0 HB2 HIS A 697 8.002 -3.295 -4.359 1.00 0.00 H new ATOM 0 HB3 HIS A 697 9.017 -4.669 -4.747 1.00 0.00 H new ATOM 0 HD2 HIS A 697 11.228 -4.304 -6.041 1.00 0.00 H new ATOM 0 HE1 HIS A 697 11.316 -0.123 -6.255 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.638 -2.266 -6.612 1.00 0.00 H new ATOM 584 N ILE A 698 5.771 -5.392 -5.367 1.00 0.00 N ATOM 585 CA ILE A 698 5.022 -6.590 -5.004 1.00 0.00 C ATOM 586 C ILE A 698 3.624 -6.604 -5.624 1.00 0.00 C ATOM 587 O ILE A 698 2.862 -7.549 -5.421 1.00 0.00 O ATOM 588 CB ILE A 698 4.886 -6.722 -3.474 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.124 -5.525 -2.899 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.257 -6.843 -2.828 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.677 -5.829 -2.574 1.00 0.00 C ATOM 0 H ILE A 698 5.319 -4.516 -5.105 1.00 0.00 H new ATOM 0 HA ILE A 698 5.590 -7.434 -5.397 1.00 0.00 H new ATOM 0 HB ILE A 698 4.320 -7.627 -3.253 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.627 -5.185 -1.994 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.163 -4.703 -3.614 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.143 -6.935 -1.748 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.766 -7.726 -3.216 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.846 -5.955 -3.056 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.199 -4.936 -2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.158 -6.140 -3.481 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.630 -6.630 -1.836 1.00 0.00 H new ATOM 603 N CYS A 699 3.284 -5.557 -6.373 1.00 0.00 N ATOM 604 CA CYS A 699 1.972 -5.470 -7.005 1.00 0.00 C ATOM 605 C CYS A 699 2.064 -5.754 -8.501 1.00 0.00 C ATOM 606 O CYS A 699 3.131 -5.630 -9.102 1.00 0.00 O ATOM 607 CB CYS A 699 1.360 -4.087 -6.773 1.00 0.00 C ATOM 608 SG CYS A 699 -0.439 -4.034 -6.955 1.00 0.00 S ATOM 0 H CYS A 699 3.896 -4.762 -6.556 1.00 0.00 H new ATOM 0 HA CYS A 699 1.330 -6.225 -6.551 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.623 -3.749 -5.771 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.806 -3.382 -7.474 1.00 0.00 H new ATOM 0 HG CYS A 699 -0.999 -4.348 -5.825 1.00 0.00 H new