USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=16 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= -5.39! C(o=-5.7!,f=-7!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.326 X(o=-5.7,f=-5.6) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc= -0.378 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0958 X(o=3.9,f=3.7) USER MOD Set 2.3: A 666 CYS SG : rot 71:sc= 1.53 USER MOD Set 2.4: A 683 CYS SG : rot -132:sc= 0.912 USER MOD Set 2.5: A 687 CYS SG : rot 45:sc= 1.76 USER MOD Set 3.1: A 674 CYS SG : rot 156:sc= 1.7 USER MOD Set 3.2: A 677 CYS SG : rot -68:sc= 1.35 USER MOD Set 3.3: A 679 THR OG1 : rot 80:sc= 0.167 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -2.84! C(o=0.44!,f=-2.8!) USER MOD Set 3.5: A 699 CYS SG : rot 88:sc= 0.0666 USER MOD Single : A 662 SER OG : rot 27:sc= 0.0747 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 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= -0.0125 K(o=-0.013,f=-1.4) USER MOD Single : A 689 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 690 LYS NZ :NH3+ 157:sc= -0.0904 (180deg=-0.523) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.728 -0.051 9.446 1.00 0.00 N ATOM 51 CA SER A 662 -3.913 1.157 9.523 1.00 0.00 C ATOM 52 C SER A 662 -3.278 1.468 8.171 1.00 0.00 C ATOM 53 O SER A 662 -3.008 0.563 7.382 1.00 0.00 O ATOM 54 CB SER A 662 -2.826 0.997 10.587 1.00 0.00 C ATOM 55 OG SER A 662 -3.392 0.711 11.854 1.00 0.00 O ATOM 0 HA SER A 662 -4.561 1.988 9.800 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.146 0.195 10.299 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.234 1.910 10.647 1.00 0.00 H new ATOM 0 HG SER A 662 -4.255 0.262 11.733 1.00 0.00 H new ATOM 61 N CYS A 663 -3.038 2.749 7.910 1.00 0.00 N ATOM 62 CA CYS A 663 -2.434 3.173 6.652 1.00 0.00 C ATOM 63 C CYS A 663 -0.996 2.672 6.544 1.00 0.00 C ATOM 64 O CYS A 663 -0.195 2.850 7.461 1.00 0.00 O ATOM 65 CB CYS A 663 -2.465 4.699 6.545 1.00 0.00 C ATOM 66 SG CYS A 663 -2.055 5.343 4.905 1.00 0.00 S ATOM 0 H CYS A 663 -3.253 3.511 8.553 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.010 2.743 5.833 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.459 5.050 6.821 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.767 5.116 7.271 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.667 6.474 4.717 1.00 0.00 H new ATOM 71 N TRP A 664 -0.682 2.039 5.418 1.00 0.00 N ATOM 72 CA TRP A 664 0.654 1.499 5.185 1.00 0.00 C ATOM 73 C TRP A 664 1.731 2.575 5.327 1.00 0.00 C ATOM 74 O TRP A 664 2.907 2.260 5.507 1.00 0.00 O ATOM 75 CB TRP A 664 0.732 0.862 3.796 1.00 0.00 C ATOM 76 CG TRP A 664 -0.031 -0.422 3.692 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.221 -0.715 4.293 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.340 -1.588 2.945 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.613 -1.990 3.968 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.673 -2.548 3.141 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.427 -1.912 2.130 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.626 -3.809 2.553 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.472 -3.165 1.546 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.451 -4.100 1.759 1.00 0.00 C ATOM 0 H TRP A 664 -1.336 1.887 4.650 1.00 0.00 H new ATOM 0 HA TRP A 664 0.839 0.738 5.943 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.347 1.566 3.058 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.777 0.677 3.546 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.774 -0.042 4.931 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.466 -2.448 4.290 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.218 -1.197 1.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.411 -4.532 2.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.309 -3.427 0.915 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.514 -5.070 1.288 1.00 0.00 H new ATOM 95 N ASN A 665 1.333 3.843 5.248 1.00 0.00 N ATOM 96 CA ASN A 665 2.273 4.952 5.367 1.00 0.00 C ATOM 97 C ASN A 665 2.032 5.733 6.659 1.00 0.00 C ATOM 98 O ASN A 665 2.913 5.828 7.513 1.00 0.00 O ATOM 99 CB ASN A 665 2.143 5.877 4.151 1.00 0.00 C ATOM 100 CG ASN A 665 2.811 7.225 4.357 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.035 7.341 4.295 1.00 0.00 O ATOM 102 ND2 ASN A 665 2.005 8.251 4.604 1.00 0.00 N ATOM 0 H ASN A 665 0.364 4.127 5.102 1.00 0.00 H new ATOM 0 HA ASN A 665 3.285 4.548 5.401 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.583 5.389 3.281 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.087 6.031 3.930 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.395 9.182 4.751 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.996 8.108 4.646 1.00 0.00 H new ATOM 109 N CYS A 666 0.846 6.321 6.773 1.00 0.00 N ATOM 110 CA CYS A 666 0.498 7.133 7.935 1.00 0.00 C ATOM 111 C CYS A 666 0.717 6.401 9.254 1.00 0.00 C ATOM 112 O CYS A 666 1.222 6.987 10.213 1.00 0.00 O ATOM 113 CB CYS A 666 -0.951 7.611 7.844 1.00 0.00 C ATOM 114 SG CYS A 666 -1.225 8.874 6.584 1.00 0.00 S ATOM 0 H CYS A 666 0.107 6.251 6.073 1.00 0.00 H new ATOM 0 HA CYS A 666 1.169 7.992 7.923 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.593 6.756 7.633 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.255 8.006 8.813 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.126 8.338 5.404 1.00 0.00 H new ATOM 119 N GLY A 667 0.338 5.127 9.316 1.00 0.00 N ATOM 120 CA GLY A 667 0.511 4.371 10.543 1.00 0.00 C ATOM 121 C GLY A 667 -0.601 4.626 11.548 1.00 0.00 C ATOM 122 O GLY A 667 -0.602 4.052 12.636 1.00 0.00 O ATOM 0 H GLY A 667 -0.082 4.609 8.545 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.547 3.307 10.308 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.469 4.630 10.993 1.00 0.00 H new ATOM 126 N ARG A 668 -1.547 5.490 11.185 1.00 0.00 N ATOM 127 CA ARG A 668 -2.662 5.816 12.067 1.00 0.00 C ATOM 128 C ARG A 668 -3.901 5.002 11.710 1.00 0.00 C ATOM 129 O ARG A 668 -4.311 4.115 12.458 1.00 0.00 O ATOM 130 CB ARG A 668 -2.977 7.311 11.994 1.00 0.00 C ATOM 131 CG ARG A 668 -3.388 7.911 13.330 1.00 0.00 C ATOM 132 CD ARG A 668 -4.732 8.618 13.236 1.00 0.00 C ATOM 133 NE ARG A 668 -4.841 9.713 14.197 1.00 0.00 N ATOM 134 CZ ARG A 668 -4.942 9.540 15.512 1.00 0.00 C ATOM 135 NH1 ARG A 668 -4.949 8.318 16.028 1.00 0.00 N ATOM 136 NH2 ARG A 668 -5.038 10.592 16.314 1.00 0.00 N ATOM 0 H ARG A 668 -1.562 5.975 10.288 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.370 5.563 13.086 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.101 7.841 11.621 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.777 7.471 11.272 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.442 7.124 14.082 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.627 8.617 13.662 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -4.868 9.006 12.227 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.533 7.900 13.412 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.840 10.668 13.838 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -4.877 7.505 15.416 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -5.027 8.191 17.037 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -5.034 11.534 15.922 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -5.115 10.459 17.322 1.00 0.00 H new ATOM 150 N LYS A 669 -4.494 5.314 10.566 1.00 0.00 N ATOM 151 CA LYS A 669 -5.692 4.615 10.110 1.00 0.00 C ATOM 152 C LYS A 669 -5.847 4.720 8.594 1.00 0.00 C ATOM 153 O LYS A 669 -5.485 5.728 7.990 1.00 0.00 O ATOM 154 CB LYS A 669 -6.931 5.186 10.800 1.00 0.00 C ATOM 155 CG LYS A 669 -8.207 4.413 10.506 1.00 0.00 C ATOM 156 CD LYS A 669 -8.594 3.511 11.667 1.00 0.00 C ATOM 157 CE LYS A 669 -10.100 3.488 11.877 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.612 2.104 12.078 1.00 0.00 N ATOM 0 H LYS A 669 -4.167 6.046 9.935 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.588 3.562 10.372 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.763 5.197 11.877 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.064 6.222 10.488 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.018 5.112 10.302 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.070 3.812 9.607 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.237 2.499 11.478 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.104 3.857 12.577 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.355 4.099 12.743 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.594 3.936 11.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.642 2.132 12.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.391 1.527 11.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.160 1.685 12.916 1.00 0.00 H new ATOM 172 N ALA A 670 -6.394 3.668 7.989 1.00 0.00 N ATOM 173 CA ALA A 670 -6.606 3.638 6.547 1.00 0.00 C ATOM 174 C ALA A 670 -8.024 3.185 6.213 1.00 0.00 C ATOM 175 O ALA A 670 -8.617 2.386 6.937 1.00 0.00 O ATOM 176 CB ALA A 670 -5.585 2.727 5.880 1.00 0.00 C ATOM 0 H ALA A 670 -6.698 2.825 8.477 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.475 4.650 6.163 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.756 2.715 4.804 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.580 3.097 6.083 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.687 1.716 6.275 1.00 0.00 H new ATOM 182 N SER A 671 -8.564 3.705 5.114 1.00 0.00 N ATOM 183 CA SER A 671 -9.916 3.355 4.690 1.00 0.00 C ATOM 184 C SER A 671 -9.936 2.840 3.251 1.00 0.00 C ATOM 185 O SER A 671 -10.764 2.002 2.894 1.00 0.00 O ATOM 186 CB SER A 671 -10.840 4.568 4.823 1.00 0.00 C ATOM 187 OG SER A 671 -11.720 4.422 5.924 1.00 0.00 O ATOM 0 H SER A 671 -8.088 4.368 4.503 1.00 0.00 H new ATOM 0 HA SER A 671 -10.272 2.555 5.339 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.243 5.471 4.948 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.417 4.692 3.906 1.00 0.00 H new ATOM 0 HG SER A 671 -12.298 5.211 5.988 1.00 0.00 H new ATOM 193 N GLU A 672 -9.026 3.350 2.426 1.00 0.00 N ATOM 194 CA GLU A 672 -8.954 2.943 1.027 1.00 0.00 C ATOM 195 C GLU A 672 -8.086 1.699 0.862 1.00 0.00 C ATOM 196 O GLU A 672 -7.160 1.463 1.637 1.00 0.00 O ATOM 197 CB GLU A 672 -8.399 4.083 0.171 1.00 0.00 C ATOM 198 CG GLU A 672 -9.277 5.323 0.167 1.00 0.00 C ATOM 199 CD GLU A 672 -10.134 5.426 -1.080 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.572 5.670 -2.169 1.00 0.00 O ATOM 201 OE2 GLU A 672 -11.368 5.265 -0.967 1.00 0.00 O ATOM 0 H GLU A 672 -8.331 4.044 2.701 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.964 2.704 0.694 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.408 4.351 0.536 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.277 3.731 -0.853 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -9.921 5.311 1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.648 6.210 0.245 1.00 0.00 H new ATOM 208 N THR A 673 -8.404 0.902 -0.155 1.00 0.00 N ATOM 209 CA THR A 673 -7.667 -0.326 -0.431 1.00 0.00 C ATOM 210 C THR A 673 -7.294 -0.421 -1.907 1.00 0.00 C ATOM 211 O THR A 673 -8.087 -0.069 -2.781 1.00 0.00 O ATOM 212 CB THR A 673 -8.497 -1.545 -0.025 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.947 -1.421 1.313 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.738 -2.850 -0.134 1.00 0.00 C ATOM 0 H THR A 673 -9.170 1.086 -0.803 1.00 0.00 H new ATOM 0 HA THR A 673 -6.748 -0.306 0.156 1.00 0.00 H new ATOM 0 HB THR A 673 -9.333 -1.571 -0.724 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.477 -2.209 1.554 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.385 -3.673 0.169 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.418 -3.000 -1.165 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.864 -2.818 0.516 1.00 0.00 H new ATOM 222 N CYS A 674 -6.083 -0.903 -2.179 1.00 0.00 N ATOM 223 CA CYS A 674 -5.602 -1.050 -3.551 1.00 0.00 C ATOM 224 C CYS A 674 -6.638 -1.752 -4.425 1.00 0.00 C ATOM 225 O CYS A 674 -7.032 -2.885 -4.147 1.00 0.00 O ATOM 226 CB CYS A 674 -4.288 -1.831 -3.569 1.00 0.00 C ATOM 227 SG CYS A 674 -3.501 -1.919 -5.194 1.00 0.00 S ATOM 0 H CYS A 674 -5.416 -1.199 -1.466 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.432 -0.053 -3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.594 -1.369 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.475 -2.844 -3.213 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.226 -2.130 -5.048 1.00 0.00 H new ATOM 232 N SER A 675 -7.068 -1.078 -5.484 1.00 0.00 N ATOM 233 CA SER A 675 -8.051 -1.646 -6.397 1.00 0.00 C ATOM 234 C SER A 675 -7.402 -2.649 -7.350 1.00 0.00 C ATOM 235 O SER A 675 -8.091 -3.428 -8.009 1.00 0.00 O ATOM 236 CB SER A 675 -8.737 -0.536 -7.196 1.00 0.00 C ATOM 237 OG SER A 675 -9.424 -1.064 -8.317 1.00 0.00 O ATOM 0 H SER A 675 -6.753 -0.140 -5.731 1.00 0.00 H new ATOM 0 HA SER A 675 -8.797 -2.172 -5.802 1.00 0.00 H new ATOM 0 HB2 SER A 675 -9.438 -0.002 -6.554 1.00 0.00 H new ATOM 0 HB3 SER A 675 -7.994 0.189 -7.529 1.00 0.00 H new ATOM 0 HG SER A 675 -9.855 -0.335 -8.810 1.00 0.00 H new ATOM 243 N GLY A 676 -6.074 -2.615 -7.429 1.00 0.00 N ATOM 244 CA GLY A 676 -5.359 -3.518 -8.315 1.00 0.00 C ATOM 245 C GLY A 676 -5.083 -4.874 -7.693 1.00 0.00 C ATOM 246 O GLY A 676 -5.049 -5.883 -8.398 1.00 0.00 O ATOM 0 H GLY A 676 -5.481 -1.979 -6.896 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.939 -3.656 -9.228 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.414 -3.059 -8.604 1.00 0.00 H new ATOM 250 N CYS A 677 -4.881 -4.913 -6.379 1.00 0.00 N ATOM 251 CA CYS A 677 -4.604 -6.176 -5.697 1.00 0.00 C ATOM 252 C CYS A 677 -5.564 -6.421 -4.532 1.00 0.00 C ATOM 253 O CYS A 677 -5.555 -7.497 -3.935 1.00 0.00 O ATOM 254 CB CYS A 677 -3.154 -6.209 -5.204 1.00 0.00 C ATOM 255 SG CYS A 677 -2.784 -5.020 -3.894 1.00 0.00 S ATOM 0 H CYS A 677 -4.903 -4.095 -5.770 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.756 -6.977 -6.421 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.929 -7.212 -4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.491 -6.019 -6.048 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.848 -3.813 -4.373 1.00 0.00 H new ATOM 260 N ASN A 678 -6.394 -5.430 -4.209 1.00 0.00 N ATOM 261 CA ASN A 678 -7.356 -5.562 -3.118 1.00 0.00 C ATOM 262 C ASN A 678 -6.662 -5.926 -1.806 1.00 0.00 C ATOM 263 O ASN A 678 -7.266 -6.537 -0.923 1.00 0.00 O ATOM 264 CB ASN A 678 -8.404 -6.622 -3.461 1.00 0.00 C ATOM 265 CG ASN A 678 -9.483 -6.090 -4.383 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.261 -5.909 -5.580 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.663 -5.836 -3.828 1.00 0.00 N ATOM 0 H ASN A 678 -6.419 -4.529 -4.687 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.847 -4.597 -2.989 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.914 -7.474 -3.933 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.863 -6.987 -2.542 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -11.428 -5.476 -4.399 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.804 -6.001 -2.831 1.00 0.00 H new ATOM 274 N THR A 679 -5.391 -5.555 -1.687 1.00 0.00 N ATOM 275 CA THR A 679 -4.620 -5.851 -0.485 1.00 0.00 C ATOM 276 C THR A 679 -4.142 -4.572 0.197 1.00 0.00 C ATOM 277 O THR A 679 -4.519 -4.285 1.333 1.00 0.00 O ATOM 278 CB THR A 679 -3.419 -6.733 -0.832 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.779 -7.717 -1.784 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.835 -7.446 0.368 1.00 0.00 C ATOM 0 H THR A 679 -4.874 -5.050 -2.407 1.00 0.00 H new ATOM 0 HA THR A 679 -5.273 -6.383 0.207 1.00 0.00 H new ATOM 0 HB THR A 679 -2.666 -6.054 -1.232 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.787 -7.319 -2.679 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.987 -8.054 0.053 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.502 -6.711 1.101 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.595 -8.087 0.816 1.00 0.00 H new ATOM 288 N ALA A 680 -3.309 -3.807 -0.504 1.00 0.00 N ATOM 289 CA ALA A 680 -2.775 -2.560 0.032 1.00 0.00 C ATOM 290 C ALA A 680 -3.887 -1.669 0.577 1.00 0.00 C ATOM 291 O ALA A 680 -5.014 -1.694 0.083 1.00 0.00 O ATOM 292 CB ALA A 680 -1.979 -1.824 -1.038 1.00 0.00 C ATOM 0 H ALA A 680 -2.989 -4.030 -1.446 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.110 -2.807 0.860 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.586 -0.895 -0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.152 -2.451 -1.372 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.628 -1.599 -1.884 1.00 0.00 H new ATOM 298 N ARG A 681 -3.563 -0.885 1.601 1.00 0.00 N ATOM 299 CA ARG A 681 -4.534 0.012 2.216 1.00 0.00 C ATOM 300 C ARG A 681 -3.935 1.398 2.433 1.00 0.00 C ATOM 301 O ARG A 681 -2.758 1.531 2.767 1.00 0.00 O ATOM 302 CB ARG A 681 -5.014 -0.567 3.550 1.00 0.00 C ATOM 303 CG ARG A 681 -6.522 -0.747 3.628 1.00 0.00 C ATOM 304 CD ARG A 681 -6.897 -2.169 4.016 1.00 0.00 C ATOM 305 NE ARG A 681 -8.344 -2.359 4.069 1.00 0.00 N ATOM 306 CZ ARG A 681 -8.932 -3.545 4.210 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.200 -4.648 4.312 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.255 -3.629 4.248 1.00 0.00 N ATOM 0 H ARG A 681 -2.635 -0.853 2.022 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.384 0.109 1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.532 -1.531 3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.693 0.090 4.358 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.935 -0.050 4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.968 -0.502 2.664 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.466 -2.866 3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.465 -2.405 4.988 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.939 -1.534 3.994 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.182 -4.589 4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -8.656 -5.554 4.420 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.822 -2.785 4.169 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -10.705 -4.538 4.356 1.00 0.00 H new ATOM 322 N TYR A 682 -4.752 2.431 2.244 1.00 0.00 N ATOM 323 CA TYR A 682 -4.304 3.807 2.422 1.00 0.00 C ATOM 324 C TYR A 682 -5.457 4.692 2.886 1.00 0.00 C ATOM 325 O TYR A 682 -6.622 4.302 2.815 1.00 0.00 O ATOM 326 CB TYR A 682 -3.721 4.351 1.116 1.00 0.00 C ATOM 327 CG TYR A 682 -2.687 3.445 0.488 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.376 3.431 0.948 1.00 0.00 C ATOM 329 CD2 TYR A 682 -3.021 2.602 -0.565 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.427 2.604 0.375 1.00 0.00 C ATOM 331 CE2 TYR A 682 -2.079 1.772 -1.142 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.784 1.777 -0.668 1.00 0.00 C ATOM 333 OH TYR A 682 0.157 0.952 -1.240 1.00 0.00 O ATOM 0 H TYR A 682 -5.729 2.340 1.967 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.527 3.816 3.187 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.532 4.510 0.405 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.270 5.325 1.308 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.093 4.077 1.766 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -4.034 2.595 -0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.588 2.606 0.743 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.355 1.123 -1.960 1.00 0.00 H new ATOM 0 HH TYR A 682 -0.257 0.434 -1.961 1.00 0.00 H new ATOM 343 N CYS A 683 -5.119 5.886 3.362 1.00 0.00 N ATOM 344 CA CYS A 683 -6.121 6.833 3.841 1.00 0.00 C ATOM 345 C CYS A 683 -6.509 7.837 2.756 1.00 0.00 C ATOM 346 O CYS A 683 -7.523 8.525 2.875 1.00 0.00 O ATOM 347 CB CYS A 683 -5.603 7.574 5.073 1.00 0.00 C ATOM 348 SG CYS A 683 -4.220 8.686 4.735 1.00 0.00 S ATOM 0 H CYS A 683 -4.158 6.222 3.427 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.011 6.264 4.109 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.420 8.149 5.508 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.294 6.843 5.820 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.281 8.490 5.613 1.00 0.00 H new ATOM 353 N GLY A 684 -5.701 7.924 1.701 1.00 0.00 N ATOM 354 CA GLY A 684 -5.993 8.857 0.628 1.00 0.00 C ATOM 355 C GLY A 684 -5.265 8.524 -0.660 1.00 0.00 C ATOM 356 O GLY A 684 -4.494 7.566 -0.717 1.00 0.00 O ATOM 0 H GLY A 684 -4.855 7.369 1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.067 8.863 0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.719 9.863 0.944 1.00 0.00 H new ATOM 360 N SER A 685 -5.517 9.317 -1.697 1.00 0.00 N ATOM 361 CA SER A 685 -4.888 9.109 -2.997 1.00 0.00 C ATOM 362 C SER A 685 -3.391 9.396 -2.939 1.00 0.00 C ATOM 363 O SER A 685 -2.591 8.686 -3.548 1.00 0.00 O ATOM 364 CB SER A 685 -5.548 9.998 -4.052 1.00 0.00 C ATOM 365 OG SER A 685 -5.554 9.365 -5.321 1.00 0.00 O ATOM 0 H SER A 685 -6.155 10.112 -1.662 1.00 0.00 H new ATOM 0 HA SER A 685 -5.024 8.063 -3.271 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.570 10.227 -3.751 1.00 0.00 H new ATOM 0 HB3 SER A 685 -5.015 10.947 -4.118 1.00 0.00 H new ATOM 0 HG SER A 685 -5.983 9.953 -5.978 1.00 0.00 H new ATOM 371 N PHE A 686 -3.017 10.441 -2.207 1.00 0.00 N ATOM 372 CA PHE A 686 -1.613 10.817 -2.079 1.00 0.00 C ATOM 373 C PHE A 686 -0.811 9.687 -1.442 1.00 0.00 C ATOM 374 O PHE A 686 0.266 9.330 -1.920 1.00 0.00 O ATOM 375 CB PHE A 686 -1.475 12.095 -1.249 1.00 0.00 C ATOM 376 CG PHE A 686 -1.953 11.953 0.167 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.299 12.078 0.475 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.056 11.697 1.193 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.741 11.950 1.777 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.493 11.569 2.498 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.838 11.695 2.791 1.00 0.00 C ATOM 0 H PHE A 686 -3.664 11.041 -1.695 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.217 11.004 -3.077 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.429 12.400 -1.240 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.036 12.894 -1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.010 12.278 -0.313 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.004 11.597 0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.793 12.049 2.003 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.784 11.371 3.288 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.182 11.594 3.810 1.00 0.00 H new ATOM 391 N CYS A 687 -1.344 9.128 -0.361 1.00 0.00 N ATOM 392 CA CYS A 687 -0.680 8.037 0.341 1.00 0.00 C ATOM 393 C CYS A 687 -0.460 6.849 -0.585 1.00 0.00 C ATOM 394 O CYS A 687 0.576 6.186 -0.526 1.00 0.00 O ATOM 395 CB CYS A 687 -1.502 7.608 1.555 1.00 0.00 C ATOM 396 SG CYS A 687 -1.087 8.495 3.072 1.00 0.00 S ATOM 0 H CYS A 687 -2.234 9.413 0.048 1.00 0.00 H new ATOM 0 HA CYS A 687 0.292 8.395 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.559 7.757 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.358 6.540 1.720 1.00 0.00 H new ATOM 0 HG CYS A 687 -0.976 9.765 2.816 1.00 0.00 H new ATOM 401 N GLN A 688 -1.437 6.588 -1.446 1.00 0.00 N ATOM 402 CA GLN A 688 -1.343 5.485 -2.392 1.00 0.00 C ATOM 403 C GLN A 688 -0.260 5.767 -3.428 1.00 0.00 C ATOM 404 O GLN A 688 0.444 4.857 -3.867 1.00 0.00 O ATOM 405 CB GLN A 688 -2.687 5.263 -3.088 1.00 0.00 C ATOM 406 CG GLN A 688 -2.781 3.935 -3.821 1.00 0.00 C ATOM 407 CD GLN A 688 -4.210 3.545 -4.142 1.00 0.00 C ATOM 408 OE1 GLN A 688 -5.150 4.276 -3.829 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.382 2.387 -4.767 1.00 0.00 N ATOM 0 H GLN A 688 -2.302 7.125 -1.508 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.079 4.581 -1.843 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.484 5.316 -2.346 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.857 6.073 -3.797 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.208 3.994 -4.746 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.324 3.155 -3.212 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.574 1.812 -5.008 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.322 2.072 -5.007 1.00 0.00 H new ATOM 418 N HIS A 689 -0.128 7.034 -3.809 1.00 0.00 N ATOM 419 CA HIS A 689 0.872 7.440 -4.788 1.00 0.00 C ATOM 420 C HIS A 689 2.274 7.378 -4.189 1.00 0.00 C ATOM 421 O HIS A 689 3.227 6.967 -4.853 1.00 0.00 O ATOM 422 CB HIS A 689 0.579 8.856 -5.291 1.00 0.00 C ATOM 423 CG HIS A 689 -0.058 8.889 -6.645 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.421 8.982 -6.835 1.00 0.00 N ATOM 425 CD2 HIS A 689 0.490 8.840 -7.884 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.684 8.990 -8.130 1.00 0.00 C ATOM 427 NE2 HIS A 689 -0.542 8.905 -8.788 1.00 0.00 N ATOM 0 H HIS A 689 -0.703 7.798 -3.453 1.00 0.00 H new ATOM 0 HA HIS A 689 0.825 6.748 -5.629 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.075 9.358 -4.578 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.510 9.422 -5.322 1.00 0.00 H new ATOM 0 HD2 HIS A 689 1.542 8.764 -8.117 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.666 9.055 -8.575 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -0.443 8.890 -9.803 1.00 0.00 H new ATOM 436 N LYS A 690 2.394 7.784 -2.928 1.00 0.00 N ATOM 437 CA LYS A 690 3.680 7.770 -2.239 1.00 0.00 C ATOM 438 C LYS A 690 4.168 6.339 -2.045 1.00 0.00 C ATOM 439 O LYS A 690 5.352 6.046 -2.212 1.00 0.00 O ATOM 440 CB LYS A 690 3.567 8.474 -0.886 1.00 0.00 C ATOM 441 CG LYS A 690 3.859 9.963 -0.947 1.00 0.00 C ATOM 442 CD LYS A 690 5.306 10.262 -0.591 1.00 0.00 C ATOM 443 CE LYS A 690 6.238 9.976 -1.757 1.00 0.00 C ATOM 444 NZ LYS A 690 5.969 10.870 -2.917 1.00 0.00 N ATOM 0 H LYS A 690 1.617 8.126 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 690 4.404 8.304 -2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.562 8.326 -0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.257 8.006 -0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.645 10.336 -1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.198 10.493 -0.262 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.401 11.307 -0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.602 9.660 0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 690 7.272 10.101 -1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 690 6.124 8.937 -2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 6.819 10.931 -3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 5.182 10.485 -3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.718 11.819 -2.573 1.00 0.00 H new ATOM 458 N ASP A 691 3.244 5.451 -1.696 1.00 0.00 N ATOM 459 CA ASP A 691 3.572 4.046 -1.484 1.00 0.00 C ATOM 460 C ASP A 691 3.508 3.267 -2.796 1.00 0.00 C ATOM 461 O ASP A 691 4.053 2.169 -2.903 1.00 0.00 O ATOM 462 CB ASP A 691 2.614 3.426 -0.463 1.00 0.00 C ATOM 463 CG ASP A 691 3.058 3.670 0.966 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.517 4.793 1.262 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.947 2.738 1.789 1.00 0.00 O ATOM 0 H ASP A 691 2.260 5.680 -1.554 1.00 0.00 H new ATOM 0 HA ASP A 691 4.590 3.991 -1.099 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.616 3.840 -0.607 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.542 2.353 -0.640 1.00 0.00 H new ATOM 470 N TRP A 692 2.829 3.838 -3.789 1.00 0.00 N ATOM 471 CA TRP A 692 2.675 3.202 -5.092 1.00 0.00 C ATOM 472 C TRP A 692 4.024 2.790 -5.680 1.00 0.00 C ATOM 473 O TRP A 692 4.164 1.681 -6.195 1.00 0.00 O ATOM 474 CB TRP A 692 1.931 4.158 -6.038 1.00 0.00 C ATOM 475 CG TRP A 692 2.297 4.023 -7.488 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.650 5.035 -8.330 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.342 2.819 -8.265 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.914 4.540 -9.583 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.732 3.181 -9.571 1.00 0.00 C ATOM 480 CE3 TRP A 692 2.093 1.473 -7.986 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.877 2.245 -10.592 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.238 0.544 -9.001 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.627 0.934 -10.289 1.00 0.00 C ATOM 0 H TRP A 692 2.374 4.748 -3.713 1.00 0.00 H new ATOM 0 HA TRP A 692 2.092 2.290 -4.969 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.859 3.990 -5.932 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.126 5.183 -5.723 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.713 6.077 -8.052 1.00 0.00 H new ATOM 0 HE1 TRP A 692 3.199 5.093 -10.391 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.793 1.163 -6.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 3.176 2.543 -11.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 2.048 -0.499 -8.797 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.732 0.184 -11.059 1.00 0.00 H new ATOM 494 N GLU A 693 5.014 3.676 -5.612 1.00 0.00 N ATOM 495 CA GLU A 693 6.333 3.363 -6.153 1.00 0.00 C ATOM 496 C GLU A 693 6.879 2.085 -5.521 1.00 0.00 C ATOM 497 O GLU A 693 7.341 1.182 -6.215 1.00 0.00 O ATOM 498 CB GLU A 693 7.298 4.526 -5.909 1.00 0.00 C ATOM 499 CG GLU A 693 8.059 4.956 -7.152 1.00 0.00 C ATOM 500 CD GLU A 693 9.491 5.352 -6.851 1.00 0.00 C ATOM 501 OE1 GLU A 693 9.705 6.485 -6.369 1.00 0.00 O ATOM 502 OE2 GLU A 693 10.400 4.531 -7.099 1.00 0.00 O ATOM 0 H GLU A 693 4.931 4.603 -5.194 1.00 0.00 H new ATOM 0 HA GLU A 693 6.237 3.207 -7.227 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.737 5.378 -5.524 1.00 0.00 H new ATOM 0 HB3 GLU A 693 8.012 4.239 -5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.056 4.141 -7.876 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.543 5.797 -7.617 1.00 0.00 H new ATOM 509 N LYS A 694 6.791 2.002 -4.200 1.00 0.00 N ATOM 510 CA LYS A 694 7.240 0.819 -3.478 1.00 0.00 C ATOM 511 C LYS A 694 6.293 -0.349 -3.733 1.00 0.00 C ATOM 512 O LYS A 694 6.709 -1.505 -3.793 1.00 0.00 O ATOM 513 CB LYS A 694 7.321 1.110 -1.977 1.00 0.00 C ATOM 514 CG LYS A 694 8.650 1.708 -1.544 1.00 0.00 C ATOM 515 CD LYS A 694 8.634 3.226 -1.636 1.00 0.00 C ATOM 516 CE LYS A 694 10.016 3.780 -1.940 1.00 0.00 C ATOM 517 NZ LYS A 694 10.281 5.048 -1.205 1.00 0.00 N ATOM 0 H LYS A 694 6.413 2.740 -3.606 1.00 0.00 H new ATOM 0 HA LYS A 694 8.233 0.551 -3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.518 1.795 -1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.152 0.185 -1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 694 8.869 1.407 -0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.450 1.313 -2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 694 7.937 3.537 -2.414 1.00 0.00 H new ATOM 0 HD3 LYS A 694 8.271 3.645 -0.697 1.00 0.00 H new ATOM 0 HE2 LYS A 694 10.770 3.041 -1.672 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.109 3.956 -3.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.234 5.393 -1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 9.577 5.762 -1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.218 4.876 -0.181 1.00 0.00 H new ATOM 531 N HIS A 695 5.008 -0.031 -3.847 1.00 0.00 N ATOM 532 CA HIS A 695 3.970 -1.035 -4.055 1.00 0.00 C ATOM 533 C HIS A 695 4.168 -1.851 -5.333 1.00 0.00 C ATOM 534 O HIS A 695 3.786 -3.020 -5.382 1.00 0.00 O ATOM 535 CB HIS A 695 2.598 -0.365 -4.083 1.00 0.00 C ATOM 536 CG HIS A 695 1.471 -1.308 -3.806 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.579 -2.415 -2.993 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.191 -1.296 -4.254 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.388 -3.029 -2.974 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.489 -2.390 -3.722 1.00 0.00 N ATOM 0 H HIS A 695 4.657 0.926 -3.798 1.00 0.00 H new ATOM 0 HA HIS A 695 4.038 -1.732 -3.219 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.579 0.438 -3.347 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.446 0.094 -5.060 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.417 -2.714 -2.494 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.234 -0.557 -4.917 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.175 -3.930 -2.418 1.00 0.00 H new ATOM 548 N HIS A 696 4.745 -1.248 -6.371 1.00 0.00 N ATOM 549 CA HIS A 696 4.949 -1.965 -7.628 1.00 0.00 C ATOM 550 C HIS A 696 5.976 -3.085 -7.482 1.00 0.00 C ATOM 551 O HIS A 696 6.134 -3.907 -8.384 1.00 0.00 O ATOM 552 CB HIS A 696 5.348 -1.009 -8.762 1.00 0.00 C ATOM 553 CG HIS A 696 6.676 -0.329 -8.592 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.819 -0.972 -8.155 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.041 0.954 -8.834 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.824 -0.114 -8.135 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.378 1.060 -8.543 1.00 0.00 N ATOM 0 H HIS A 696 5.074 -0.283 -6.369 1.00 0.00 H new ATOM 0 HA HIS A 696 3.995 -2.422 -7.890 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.362 -1.568 -9.698 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.577 -0.245 -8.859 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.399 1.746 -9.190 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.838 -0.335 -7.836 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.937 1.909 -8.628 1.00 0.00 H new ATOM 566 N HIS A 697 6.659 -3.132 -6.340 1.00 0.00 N ATOM 567 CA HIS A 697 7.646 -4.175 -6.088 1.00 0.00 C ATOM 568 C HIS A 697 6.956 -5.503 -5.788 1.00 0.00 C ATOM 569 O HIS A 697 7.492 -6.571 -6.078 1.00 0.00 O ATOM 570 CB HIS A 697 8.553 -3.784 -4.920 1.00 0.00 C ATOM 571 CG HIS A 697 9.675 -2.873 -5.312 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.341 -2.974 -6.515 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.250 -1.840 -4.652 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.277 -2.044 -6.578 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.242 -1.343 -5.461 1.00 0.00 N ATOM 0 H HIS A 697 6.547 -2.462 -5.579 1.00 0.00 H new ATOM 0 HA HIS A 697 8.256 -4.290 -6.984 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.952 -3.297 -4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.969 -4.688 -4.475 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.979 -1.475 -3.672 1.00 0.00 H new ATOM 0 HE1 HIS A 697 11.955 -1.885 -7.403 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.853 -0.558 -5.235 1.00 0.00 H new ATOM 584 N ILE A 698 5.765 -5.424 -5.197 1.00 0.00 N ATOM 585 CA ILE A 698 5.004 -6.618 -4.848 1.00 0.00 C ATOM 586 C ILE A 698 3.609 -6.609 -5.473 1.00 0.00 C ATOM 587 O ILE A 698 2.833 -7.546 -5.281 1.00 0.00 O ATOM 588 CB ILE A 698 4.860 -6.762 -3.319 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.136 -5.546 -2.735 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.224 -6.937 -2.671 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.961 -5.910 -1.854 1.00 0.00 C ATOM 0 H ILE A 698 5.308 -4.546 -4.951 1.00 0.00 H new ATOM 0 HA ILE A 698 5.564 -7.464 -5.245 1.00 0.00 H new ATOM 0 HB ILE A 698 4.265 -7.650 -3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.845 -4.954 -2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.786 -4.914 -3.552 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.104 -7.037 -1.592 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.703 -7.832 -3.068 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.844 -6.067 -2.888 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.495 -5.001 -1.475 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.232 -6.476 -2.435 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.308 -6.516 -1.017 1.00 0.00 H new ATOM 603 N CYS A 699 3.287 -5.553 -6.217 1.00 0.00 N ATOM 604 CA CYS A 699 1.979 -5.442 -6.856 1.00 0.00 C ATOM 605 C CYS A 699 2.089 -5.646 -8.363 1.00 0.00 C ATOM 606 O CYS A 699 3.167 -5.510 -8.942 1.00 0.00 O ATOM 607 CB CYS A 699 1.358 -4.075 -6.559 1.00 0.00 C ATOM 608 SG CYS A 699 -0.419 -3.981 -6.889 1.00 0.00 S ATOM 0 H CYS A 699 3.911 -4.765 -6.391 1.00 0.00 H new ATOM 0 HA CYS A 699 1.337 -6.223 -6.449 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.536 -3.827 -5.512 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.868 -3.319 -7.156 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.077 -4.349 -5.830 1.00 0.00 H new