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= -3.6! C(o=-4.1!,f=-6.5!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.537 K(o=-4.1,f=-5) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc= -0.226 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0991 X(o=4.3,f=4) USER MOD Set 2.3: A 666 CYS SG : rot 70:sc= 1.55 USER MOD Set 2.4: A 683 CYS SG : rot -132:sc= 0.905 USER MOD Set 2.5: A 687 CYS SG : rot 68:sc= 2 USER MOD Set 3.1: A 674 CYS SG : rot 157:sc= 1.67 USER MOD Set 3.2: A 677 CYS SG : rot -66:sc= 0.722 USER MOD Set 3.3: A 695 HIS : no HE2:sc= -2.54! C(o=-0.097!,f=-3.8!) USER MOD Set 3.4: A 699 CYS SG : rot 80:sc= 0.0502 USER MOD Single : A 662 SER OG : rot 67:sc= 0.0983 USER MOD Single : A 669 LYS NZ :NH3+ -149:sc= -0.207 (180deg=-0.851) 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= -0.36 K(o=-0.36,f=-3.3!) USER MOD Single : A 679 THR OG1 : rot 57:sc= 0.335 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.02 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.498 K(o=-0.5,f=-3.2!) USER MOD Single : A 689 HIS : no HD1:sc= -0.655 K(o=-0.65,f=-2.1) 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 -4.941 0.053 9.367 1.00 0.00 N ATOM 51 CA SER A 662 -4.017 1.174 9.510 1.00 0.00 C ATOM 52 C SER A 662 -3.350 1.496 8.178 1.00 0.00 C ATOM 53 O SER A 662 -3.089 0.600 7.375 1.00 0.00 O ATOM 54 CB SER A 662 -2.956 0.856 10.565 1.00 0.00 C ATOM 55 OG SER A 662 -2.425 2.043 11.128 1.00 0.00 O ATOM 0 HA SER A 662 -4.586 2.046 9.832 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.393 0.241 11.351 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.153 0.273 10.114 1.00 0.00 H new ATOM 0 HG SER A 662 -3.122 2.501 11.644 1.00 0.00 H new ATOM 61 N CYS A 663 -3.075 2.776 7.945 1.00 0.00 N ATOM 62 CA CYS A 663 -2.438 3.207 6.706 1.00 0.00 C ATOM 63 C CYS A 663 -0.997 2.715 6.638 1.00 0.00 C ATOM 64 O CYS A 663 -0.220 2.900 7.575 1.00 0.00 O ATOM 65 CB CYS A 663 -2.475 4.733 6.604 1.00 0.00 C ATOM 66 SG CYS A 663 -2.029 5.385 4.977 1.00 0.00 S ATOM 0 H CYS A 663 -3.283 3.532 8.598 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.987 2.777 5.869 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.478 5.078 6.857 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.797 5.151 7.348 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.647 6.511 4.776 1.00 0.00 H new ATOM 71 N TRP A 664 -0.649 2.082 5.523 1.00 0.00 N ATOM 72 CA TRP A 664 0.697 1.551 5.326 1.00 0.00 C ATOM 73 C TRP A 664 1.763 2.635 5.490 1.00 0.00 C ATOM 74 O TRP A 664 2.937 2.329 5.696 1.00 0.00 O ATOM 75 CB TRP A 664 0.815 0.905 3.945 1.00 0.00 C ATOM 76 CG TRP A 664 0.042 -0.373 3.824 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.126 -0.682 4.456 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.384 -1.515 3.029 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.537 -1.944 4.103 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.626 -2.478 3.228 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.443 -1.818 2.168 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.605 -3.721 2.597 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.461 -3.051 1.543 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.444 -3.988 1.759 1.00 0.00 C ATOM 0 H TRP A 664 -1.282 1.923 4.739 1.00 0.00 H new ATOM 0 HA TRP A 664 0.868 0.796 6.093 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.462 1.608 3.191 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.866 0.708 3.731 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.652 -0.029 5.136 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.382 -2.408 4.437 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.233 -1.102 1.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.388 -4.447 2.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.274 -3.296 0.876 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.488 -4.942 1.254 1.00 0.00 H new ATOM 95 N ASN A 665 1.356 3.900 5.399 1.00 0.00 N ATOM 96 CA ASN A 665 2.285 5.016 5.539 1.00 0.00 C ATOM 97 C ASN A 665 2.011 5.795 6.826 1.00 0.00 C ATOM 98 O ASN A 665 2.874 5.898 7.698 1.00 0.00 O ATOM 99 CB ASN A 665 2.172 5.942 4.321 1.00 0.00 C ATOM 100 CG ASN A 665 2.819 7.297 4.543 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.042 7.429 4.499 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.996 8.311 4.784 1.00 0.00 N ATOM 0 H ASN A 665 0.389 4.176 5.229 1.00 0.00 H new ATOM 0 HA ASN A 665 3.299 4.619 5.594 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.637 5.460 3.461 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.119 6.084 4.076 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.371 9.246 4.942 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.988 8.155 4.811 1.00 0.00 H new ATOM 109 N CYS A 666 0.817 6.371 6.917 1.00 0.00 N ATOM 110 CA CYS A 666 0.437 7.179 8.073 1.00 0.00 C ATOM 111 C CYS A 666 0.638 6.451 9.397 1.00 0.00 C ATOM 112 O CYS A 666 1.122 7.041 10.362 1.00 0.00 O ATOM 113 CB CYS A 666 -1.015 7.640 7.956 1.00 0.00 C ATOM 114 SG CYS A 666 -1.280 8.914 6.705 1.00 0.00 S ATOM 0 H CYS A 666 0.093 6.294 6.203 1.00 0.00 H new ATOM 0 HA CYS A 666 1.100 8.044 8.072 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.641 6.779 7.722 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.344 8.020 8.923 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.137 8.396 5.521 1.00 0.00 H new ATOM 119 N GLY A 667 0.262 5.176 9.455 1.00 0.00 N ATOM 120 CA GLY A 667 0.414 4.425 10.687 1.00 0.00 C ATOM 121 C GLY A 667 -0.724 4.671 11.663 1.00 0.00 C ATOM 122 O GLY A 667 -0.749 4.095 12.751 1.00 0.00 O ATOM 0 H GLY A 667 -0.142 4.654 8.677 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.466 3.361 10.456 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.358 4.696 11.159 1.00 0.00 H new ATOM 126 N ARG A 668 -1.668 5.527 11.276 1.00 0.00 N ATOM 127 CA ARG A 668 -2.808 5.843 12.128 1.00 0.00 C ATOM 128 C ARG A 668 -4.025 5.005 11.750 1.00 0.00 C ATOM 129 O ARG A 668 -4.420 4.099 12.483 1.00 0.00 O ATOM 130 CB ARG A 668 -3.147 7.333 12.032 1.00 0.00 C ATOM 131 CG ARG A 668 -3.375 7.992 13.383 1.00 0.00 C ATOM 132 CD ARG A 668 -4.851 8.021 13.750 1.00 0.00 C ATOM 133 NE ARG A 668 -5.311 9.372 14.060 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.583 9.689 14.289 1.00 0.00 C ATOM 135 NH1 ARG A 668 -7.525 8.754 14.247 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.915 10.942 14.564 1.00 0.00 N ATOM 0 H ARG A 668 -1.664 6.012 10.379 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.535 5.605 13.156 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.337 7.849 11.517 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -4.042 7.455 11.422 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.819 7.453 14.150 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.984 9.009 13.363 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.438 7.619 12.924 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.024 7.373 14.609 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.616 10.117 14.104 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -7.275 7.787 14.038 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -8.498 9.002 14.423 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.195 11.664 14.600 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -7.890 11.184 14.739 1.00 0.00 H new ATOM 150 N LYS A 669 -4.617 5.319 10.604 1.00 0.00 N ATOM 151 CA LYS A 669 -5.793 4.597 10.130 1.00 0.00 C ATOM 152 C LYS A 669 -5.932 4.700 8.614 1.00 0.00 C ATOM 153 O LYS A 669 -5.560 5.707 8.012 1.00 0.00 O ATOM 154 CB LYS A 669 -7.054 5.138 10.807 1.00 0.00 C ATOM 155 CG LYS A 669 -8.076 4.064 11.135 1.00 0.00 C ATOM 156 CD LYS A 669 -9.435 4.378 10.528 1.00 0.00 C ATOM 157 CE LYS A 669 -10.375 4.989 11.554 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.619 4.070 12.701 1.00 0.00 N ATOM 0 H LYS A 669 -4.303 6.067 9.986 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.668 3.546 10.390 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.771 5.651 11.726 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.516 5.881 10.156 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -7.725 3.101 10.763 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.173 3.972 12.217 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.311 5.066 9.691 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -9.876 3.465 10.127 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.953 5.924 11.922 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -11.324 5.234 11.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.576 4.229 13.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.532 3.084 12.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -9.919 4.254 13.448 1.00 0.00 H new ATOM 172 N ALA A 670 -6.477 3.650 8.007 1.00 0.00 N ATOM 173 CA ALA A 670 -6.675 3.616 6.562 1.00 0.00 C ATOM 174 C ALA A 670 -8.078 3.124 6.216 1.00 0.00 C ATOM 175 O ALA A 670 -8.662 2.323 6.946 1.00 0.00 O ATOM 176 CB ALA A 670 -5.626 2.734 5.903 1.00 0.00 C ATOM 0 H ALA A 670 -6.790 2.810 8.494 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.567 4.631 6.180 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.788 2.719 4.825 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.633 3.129 6.115 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.704 1.720 6.295 1.00 0.00 H new ATOM 182 N SER A 671 -8.616 3.612 5.103 1.00 0.00 N ATOM 183 CA SER A 671 -9.953 3.222 4.668 1.00 0.00 C ATOM 184 C SER A 671 -9.950 2.716 3.226 1.00 0.00 C ATOM 185 O SER A 671 -10.767 1.874 2.854 1.00 0.00 O ATOM 186 CB SER A 671 -10.917 4.403 4.802 1.00 0.00 C ATOM 187 OG SER A 671 -11.554 4.400 6.068 1.00 0.00 O ATOM 0 H SER A 671 -8.148 4.277 4.487 1.00 0.00 H new ATOM 0 HA SER A 671 -10.285 2.407 5.311 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.373 5.338 4.667 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.668 4.355 4.013 1.00 0.00 H new ATOM 0 HG SER A 671 -12.163 5.165 6.129 1.00 0.00 H new ATOM 193 N GLU A 672 -9.036 3.242 2.415 1.00 0.00 N ATOM 194 CA GLU A 672 -8.943 2.845 1.014 1.00 0.00 C ATOM 195 C GLU A 672 -8.062 1.611 0.847 1.00 0.00 C ATOM 196 O GLU A 672 -7.132 1.386 1.622 1.00 0.00 O ATOM 197 CB GLU A 672 -8.390 3.996 0.174 1.00 0.00 C ATOM 198 CG GLU A 672 -9.258 5.243 0.202 1.00 0.00 C ATOM 199 CD GLU A 672 -9.041 6.134 -1.006 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.270 5.664 -2.139 1.00 0.00 O ATOM 201 OE2 GLU A 672 -8.640 7.302 -0.817 1.00 0.00 O ATOM 0 H GLU A 672 -8.352 3.942 2.703 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.947 2.597 0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.393 4.250 0.533 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.282 3.662 -0.858 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.307 4.950 0.248 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -9.045 5.809 1.109 1.00 0.00 H new ATOM 208 N THR A 673 -8.370 0.812 -0.169 1.00 0.00 N ATOM 209 CA THR A 673 -7.619 -0.407 -0.450 1.00 0.00 C ATOM 210 C THR A 673 -7.250 -0.493 -1.927 1.00 0.00 C ATOM 211 O THR A 673 -8.049 -0.147 -2.797 1.00 0.00 O ATOM 212 CB THR A 673 -8.432 -1.636 -0.043 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.834 -1.547 1.312 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.678 -2.937 -0.214 1.00 0.00 C ATOM 0 H THR A 673 -9.139 0.988 -0.815 1.00 0.00 H new ATOM 0 HA THR A 673 -6.699 -0.379 0.133 1.00 0.00 H new ATOM 0 HB THR A 673 -9.294 -1.644 -0.710 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.354 -2.342 1.552 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.313 -3.768 0.093 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.399 -3.061 -1.260 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.779 -2.920 0.402 1.00 0.00 H new ATOM 222 N CYS A 674 -6.034 -0.958 -2.207 1.00 0.00 N ATOM 223 CA CYS A 674 -5.559 -1.091 -3.581 1.00 0.00 C ATOM 224 C CYS A 674 -6.589 -1.803 -4.454 1.00 0.00 C ATOM 225 O CYS A 674 -6.976 -2.937 -4.174 1.00 0.00 O ATOM 226 CB CYS A 674 -4.234 -1.855 -3.615 1.00 0.00 C ATOM 227 SG CYS A 674 -3.441 -1.883 -5.241 1.00 0.00 S ATOM 0 H CYS A 674 -5.360 -1.249 -1.499 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.405 -0.088 -3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.549 -1.406 -2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.409 -2.881 -3.290 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.168 -2.103 -5.099 1.00 0.00 H new ATOM 232 N SER A 675 -7.025 -1.132 -5.513 1.00 0.00 N ATOM 233 CA SER A 675 -8.005 -1.707 -6.425 1.00 0.00 C ATOM 234 C SER A 675 -7.348 -2.708 -7.376 1.00 0.00 C ATOM 235 O SER A 675 -8.033 -3.495 -8.032 1.00 0.00 O ATOM 236 CB SER A 675 -8.697 -0.601 -7.225 1.00 0.00 C ATOM 237 OG SER A 675 -10.105 -0.753 -7.194 1.00 0.00 O ATOM 0 H SER A 675 -6.716 -0.192 -5.761 1.00 0.00 H new ATOM 0 HA SER A 675 -8.750 -2.237 -5.831 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.424 0.372 -6.817 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.349 -0.623 -8.258 1.00 0.00 H new ATOM 0 HG SER A 675 -10.523 -0.033 -7.711 1.00 0.00 H new ATOM 243 N GLY A 676 -6.020 -2.666 -7.453 1.00 0.00 N ATOM 244 CA GLY A 676 -5.299 -3.566 -8.336 1.00 0.00 C ATOM 245 C GLY A 676 -4.997 -4.912 -7.703 1.00 0.00 C ATOM 246 O GLY A 676 -4.938 -5.925 -8.400 1.00 0.00 O ATOM 0 H GLY A 676 -5.431 -2.026 -6.920 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.884 -3.721 -9.242 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.363 -3.096 -8.638 1.00 0.00 H new ATOM 250 N CYS A 677 -4.800 -4.938 -6.388 1.00 0.00 N ATOM 251 CA CYS A 677 -4.497 -6.190 -5.696 1.00 0.00 C ATOM 252 C CYS A 677 -5.442 -6.439 -4.519 1.00 0.00 C ATOM 253 O CYS A 677 -5.420 -7.515 -3.920 1.00 0.00 O ATOM 254 CB CYS A 677 -3.045 -6.198 -5.214 1.00 0.00 C ATOM 255 SG CYS A 677 -2.676 -4.973 -3.938 1.00 0.00 S ATOM 0 H CYS A 677 -4.844 -4.117 -5.784 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.643 -6.998 -6.413 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.808 -7.190 -4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.390 -6.024 -6.068 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.786 -3.778 -4.439 1.00 0.00 H new ATOM 260 N ASN A 678 -6.275 -5.454 -4.187 1.00 0.00 N ATOM 261 CA ASN A 678 -7.221 -5.592 -3.083 1.00 0.00 C ATOM 262 C ASN A 678 -6.504 -5.939 -1.778 1.00 0.00 C ATOM 263 O ASN A 678 -7.087 -6.551 -0.885 1.00 0.00 O ATOM 264 CB ASN A 678 -8.257 -6.670 -3.405 1.00 0.00 C ATOM 265 CG ASN A 678 -9.090 -6.325 -4.625 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.597 -5.719 -5.576 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.360 -6.711 -4.601 1.00 0.00 N ATOM 0 H ASN A 678 -6.314 -4.554 -4.666 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.724 -4.634 -2.954 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.749 -7.620 -3.572 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.914 -6.807 -2.546 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.970 -6.507 -5.393 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.726 -7.211 -3.791 1.00 0.00 H new ATOM 274 N THR A 679 -5.237 -5.550 -1.679 1.00 0.00 N ATOM 275 CA THR A 679 -4.445 -5.829 -0.486 1.00 0.00 C ATOM 276 C THR A 679 -3.978 -4.539 0.183 1.00 0.00 C ATOM 277 O THR A 679 -4.341 -4.253 1.324 1.00 0.00 O ATOM 278 CB THR A 679 -3.237 -6.695 -0.845 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.634 -7.810 -1.622 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.495 -7.220 0.365 1.00 0.00 C ATOM 0 H THR A 679 -4.737 -5.042 -2.409 1.00 0.00 H new ATOM 0 HA THR A 679 -5.079 -6.368 0.218 1.00 0.00 H new ATOM 0 HB THR A 679 -2.569 -6.040 -1.404 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.096 -7.499 -2.429 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.650 -7.826 0.039 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.132 -6.383 0.961 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.168 -7.830 0.968 1.00 0.00 H new ATOM 288 N ALA A 680 -3.168 -3.764 -0.535 1.00 0.00 N ATOM 289 CA ALA A 680 -2.647 -2.504 -0.013 1.00 0.00 C ATOM 290 C ALA A 680 -3.771 -1.623 0.525 1.00 0.00 C ATOM 291 O ALA A 680 -4.890 -1.647 0.014 1.00 0.00 O ATOM 292 CB ALA A 680 -1.864 -1.770 -1.092 1.00 0.00 C ATOM 0 H ALA A 680 -2.858 -3.987 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.976 -2.732 0.815 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.481 -0.832 -0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.031 -2.390 -1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.519 -1.561 -1.938 1.00 0.00 H new ATOM 298 N ARG A 681 -3.466 -0.847 1.560 1.00 0.00 N ATOM 299 CA ARG A 681 -4.453 0.040 2.166 1.00 0.00 C ATOM 300 C ARG A 681 -3.863 1.423 2.417 1.00 0.00 C ATOM 301 O ARG A 681 -2.695 1.552 2.783 1.00 0.00 O ATOM 302 CB ARG A 681 -4.964 -0.555 3.479 1.00 0.00 C ATOM 303 CG ARG A 681 -6.118 -1.529 3.297 1.00 0.00 C ATOM 304 CD ARG A 681 -7.348 -1.093 4.078 1.00 0.00 C ATOM 305 NE ARG A 681 -8.301 -2.187 4.253 1.00 0.00 N ATOM 306 CZ ARG A 681 -8.159 -3.155 5.156 1.00 0.00 C ATOM 307 NH1 ARG A 681 -7.107 -3.171 5.964 1.00 0.00 N ATOM 308 NH2 ARG A 681 -9.073 -4.112 5.249 1.00 0.00 N ATOM 0 H ARG A 681 -2.545 -0.814 1.996 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.287 0.143 1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.143 -1.067 3.980 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.283 0.255 4.136 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.367 -1.605 2.239 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.811 -2.522 3.625 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.043 -0.718 5.055 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.834 -0.268 3.557 1.00 0.00 H new ATOM 0 HE ARG A 681 -9.122 -2.210 3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -6.400 -2.439 5.896 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -7.005 -3.916 6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -9.883 -4.106 4.629 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -8.966 -4.854 5.940 1.00 0.00 H new ATOM 322 N TYR A 682 -4.677 2.456 2.223 1.00 0.00 N ATOM 323 CA TYR A 682 -4.237 3.830 2.430 1.00 0.00 C ATOM 324 C TYR A 682 -5.402 4.708 2.878 1.00 0.00 C ATOM 325 O TYR A 682 -6.564 4.313 2.782 1.00 0.00 O ATOM 326 CB TYR A 682 -3.624 4.394 1.147 1.00 0.00 C ATOM 327 CG TYR A 682 -2.516 3.536 0.575 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.242 3.552 1.128 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.746 2.711 -0.519 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.228 2.771 0.608 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.737 1.926 -1.045 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.481 1.961 -0.479 1.00 0.00 C ATOM 333 OH TYR A 682 0.527 1.182 -1.002 1.00 0.00 O ATOM 0 H TYR A 682 -5.647 2.366 1.922 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.479 3.828 3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.408 4.506 0.398 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.232 5.391 1.349 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.041 4.186 1.979 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.729 2.683 -0.966 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.757 2.795 1.050 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.932 1.289 -1.895 1.00 0.00 H new ATOM 0 HH TYR A 682 0.183 0.670 -1.764 1.00 0.00 H new ATOM 343 N CYS A 683 -5.079 5.901 3.367 1.00 0.00 N ATOM 344 CA CYS A 683 -6.096 6.839 3.832 1.00 0.00 C ATOM 345 C CYS A 683 -6.468 7.845 2.743 1.00 0.00 C ATOM 346 O CYS A 683 -7.488 8.529 2.845 1.00 0.00 O ATOM 347 CB CYS A 683 -5.605 7.578 5.077 1.00 0.00 C ATOM 348 SG CYS A 683 -4.223 8.702 4.771 1.00 0.00 S ATOM 0 H CYS A 683 -4.121 6.242 3.452 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.988 6.264 4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.434 8.145 5.500 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.305 6.846 5.826 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.296 8.503 5.661 1.00 0.00 H new ATOM 353 N GLY A 684 -5.640 7.941 1.705 1.00 0.00 N ATOM 354 CA GLY A 684 -5.916 8.877 0.628 1.00 0.00 C ATOM 355 C GLY A 684 -5.161 8.550 -0.646 1.00 0.00 C ATOM 356 O GLY A 684 -4.387 7.594 -0.692 1.00 0.00 O ATOM 0 H GLY A 684 -4.788 7.391 1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -6.986 8.879 0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.653 9.884 0.952 1.00 0.00 H new ATOM 360 N SER A 685 -5.394 9.349 -1.683 1.00 0.00 N ATOM 361 CA SER A 685 -4.737 9.147 -2.971 1.00 0.00 C ATOM 362 C SER A 685 -3.241 9.437 -2.879 1.00 0.00 C ATOM 363 O SER A 685 -2.426 8.721 -3.460 1.00 0.00 O ATOM 364 CB SER A 685 -5.375 10.041 -4.036 1.00 0.00 C ATOM 365 OG SER A 685 -6.602 9.498 -4.490 1.00 0.00 O ATOM 0 H SER A 685 -6.033 10.143 -1.657 1.00 0.00 H new ATOM 0 HA SER A 685 -4.866 8.102 -3.253 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.544 11.037 -3.626 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.691 10.155 -4.877 1.00 0.00 H new ATOM 0 HG SER A 685 -6.990 10.089 -5.169 1.00 0.00 H new ATOM 371 N PHE A 686 -2.887 10.489 -2.149 1.00 0.00 N ATOM 372 CA PHE A 686 -1.486 10.866 -1.989 1.00 0.00 C ATOM 373 C PHE A 686 -0.699 9.744 -1.321 1.00 0.00 C ATOM 374 O PHE A 686 0.389 9.383 -1.770 1.00 0.00 O ATOM 375 CB PHE A 686 -1.367 12.156 -1.172 1.00 0.00 C ATOM 376 CG PHE A 686 -1.820 12.017 0.254 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.166 12.089 0.578 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.899 11.820 1.270 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.584 11.964 1.890 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.311 11.694 2.583 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.655 11.766 2.893 1.00 0.00 C ATOM 0 H PHE A 686 -3.547 11.094 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.066 11.041 -2.979 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.328 12.487 -1.182 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -1.955 12.936 -1.655 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.896 12.244 -0.203 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.153 11.764 1.033 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.635 12.021 2.130 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.583 11.539 3.366 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.979 11.668 3.918 1.00 0.00 H new ATOM 391 N CYS A 687 -1.258 9.193 -0.249 1.00 0.00 N ATOM 392 CA CYS A 687 -0.610 8.109 0.479 1.00 0.00 C ATOM 393 C CYS A 687 -0.391 6.903 -0.426 1.00 0.00 C ATOM 394 O CYS A 687 0.652 6.251 -0.367 1.00 0.00 O ATOM 395 CB CYS A 687 -1.450 7.705 1.690 1.00 0.00 C ATOM 396 SG CYS A 687 -1.045 8.613 3.196 1.00 0.00 S ATOM 0 H CYS A 687 -2.159 9.480 0.135 1.00 0.00 H new ATOM 0 HA CYS A 687 0.361 8.466 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.504 7.859 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.317 6.639 1.873 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.385 9.860 3.056 1.00 0.00 H new ATOM 401 N GLN A 688 -1.374 6.619 -1.272 1.00 0.00 N ATOM 402 CA GLN A 688 -1.282 5.500 -2.198 1.00 0.00 C ATOM 403 C GLN A 688 -0.235 5.784 -3.269 1.00 0.00 C ATOM 404 O GLN A 688 0.457 4.877 -3.729 1.00 0.00 O ATOM 405 CB GLN A 688 -2.640 5.232 -2.850 1.00 0.00 C ATOM 406 CG GLN A 688 -2.701 3.916 -3.609 1.00 0.00 C ATOM 407 CD GLN A 688 -4.076 3.281 -3.565 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.887 3.588 -2.691 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.347 2.390 -4.512 1.00 0.00 N ATOM 0 H GLN A 688 -2.243 7.149 -1.335 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.982 4.614 -1.639 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.411 5.233 -2.079 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.873 6.048 -3.534 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.417 4.086 -4.647 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -1.972 3.224 -3.188 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.645 2.166 -5.217 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.257 1.930 -4.534 1.00 0.00 H new ATOM 418 N HIS A 689 -0.124 7.050 -3.658 1.00 0.00 N ATOM 419 CA HIS A 689 0.840 7.461 -4.673 1.00 0.00 C ATOM 420 C HIS A 689 2.263 7.407 -4.125 1.00 0.00 C ATOM 421 O HIS A 689 3.193 7.006 -4.825 1.00 0.00 O ATOM 422 CB HIS A 689 0.523 8.874 -5.166 1.00 0.00 C ATOM 423 CG HIS A 689 -0.659 8.937 -6.082 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.724 8.064 -5.998 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.942 9.775 -7.107 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.611 8.363 -6.932 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.160 9.397 -7.617 1.00 0.00 N ATOM 0 H HIS A 689 -0.691 7.811 -3.285 1.00 0.00 H new ATOM 0 HA HIS A 689 0.766 6.767 -5.511 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.340 9.518 -4.306 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.395 9.274 -5.684 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -0.325 10.589 -7.458 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.545 7.849 -7.105 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -2.639 9.844 -8.399 1.00 0.00 H new ATOM 436 N LYS A 690 2.426 7.812 -2.869 1.00 0.00 N ATOM 437 CA LYS A 690 3.737 7.806 -2.229 1.00 0.00 C ATOM 438 C LYS A 690 4.259 6.380 -2.088 1.00 0.00 C ATOM 439 O LYS A 690 5.435 6.111 -2.331 1.00 0.00 O ATOM 440 CB LYS A 690 3.660 8.476 -0.855 1.00 0.00 C ATOM 441 CG LYS A 690 4.192 9.902 -0.843 1.00 0.00 C ATOM 442 CD LYS A 690 5.339 10.063 0.143 1.00 0.00 C ATOM 443 CE LYS A 690 4.863 10.656 1.459 1.00 0.00 C ATOM 444 NZ LYS A 690 5.974 11.303 2.211 1.00 0.00 N ATOM 0 H LYS A 690 1.668 8.148 -2.275 1.00 0.00 H new ATOM 0 HA LYS A 690 4.428 8.368 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.623 8.481 -0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.224 7.880 -0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.530 10.173 -1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.387 10.589 -0.581 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.802 9.093 0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 690 6.106 10.705 -0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.081 11.390 1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.419 9.871 2.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 5.608 11.695 3.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 6.709 10.598 2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 6.381 12.069 1.638 1.00 0.00 H new ATOM 458 N ASP A 691 3.372 5.472 -1.698 1.00 0.00 N ATOM 459 CA ASP A 691 3.737 4.070 -1.526 1.00 0.00 C ATOM 460 C ASP A 691 3.593 3.302 -2.839 1.00 0.00 C ATOM 461 O ASP A 691 4.141 2.212 -2.992 1.00 0.00 O ATOM 462 CB ASP A 691 2.867 3.425 -0.447 1.00 0.00 C ATOM 463 CG ASP A 691 3.469 3.562 0.938 1.00 0.00 C ATOM 464 OD1 ASP A 691 4.693 3.791 1.033 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.716 3.441 1.927 1.00 0.00 O ATOM 0 H ASP A 691 2.395 5.681 -1.495 1.00 0.00 H new ATOM 0 HA ASP A 691 4.781 4.028 -1.216 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.879 3.885 -0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.730 2.369 -0.678 1.00 0.00 H new ATOM 470 N TRP A 692 2.843 3.873 -3.781 1.00 0.00 N ATOM 471 CA TRP A 692 2.611 3.244 -5.076 1.00 0.00 C ATOM 472 C TRP A 692 3.923 2.850 -5.755 1.00 0.00 C ATOM 473 O TRP A 692 4.042 1.744 -6.281 1.00 0.00 O ATOM 474 CB TRP A 692 1.799 4.196 -5.968 1.00 0.00 C ATOM 475 CG TRP A 692 2.075 4.071 -7.438 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.366 5.091 -8.295 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.087 2.872 -8.222 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.557 4.605 -9.563 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.392 3.244 -9.548 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.870 1.521 -7.935 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.486 2.314 -10.579 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.963 0.599 -8.961 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.269 0.998 -10.269 1.00 0.00 C ATOM 0 H TRP A 692 2.384 4.777 -3.668 1.00 0.00 H new ATOM 0 HA TRP A 692 2.045 2.326 -4.918 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.738 4.016 -5.795 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.003 5.222 -5.660 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.436 6.132 -8.015 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.785 5.165 -10.384 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.634 1.203 -6.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.722 2.619 -11.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.797 -0.447 -8.751 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.335 0.253 -11.048 1.00 0.00 H new ATOM 494 N GLU A 693 4.905 3.747 -5.749 1.00 0.00 N ATOM 495 CA GLU A 693 6.187 3.450 -6.379 1.00 0.00 C ATOM 496 C GLU A 693 6.790 2.177 -5.794 1.00 0.00 C ATOM 497 O GLU A 693 7.212 1.285 -6.529 1.00 0.00 O ATOM 498 CB GLU A 693 7.155 4.622 -6.193 1.00 0.00 C ATOM 499 CG GLU A 693 7.972 4.939 -7.435 1.00 0.00 C ATOM 500 CD GLU A 693 7.393 6.090 -8.234 1.00 0.00 C ATOM 501 OE1 GLU A 693 7.322 7.214 -7.691 1.00 0.00 O ATOM 502 OE2 GLU A 693 7.012 5.870 -9.402 1.00 0.00 O ATOM 0 H GLU A 693 4.840 4.671 -5.322 1.00 0.00 H new ATOM 0 HA GLU A 693 6.018 3.297 -7.445 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.589 5.508 -5.905 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.833 4.395 -5.370 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.993 5.182 -7.142 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.025 4.053 -8.067 1.00 0.00 H new ATOM 509 N LYS A 694 6.794 2.085 -4.469 1.00 0.00 N ATOM 510 CA LYS A 694 7.304 0.907 -3.777 1.00 0.00 C ATOM 511 C LYS A 694 6.356 -0.274 -3.961 1.00 0.00 C ATOM 512 O LYS A 694 6.783 -1.424 -4.054 1.00 0.00 O ATOM 513 CB LYS A 694 7.489 1.203 -2.289 1.00 0.00 C ATOM 514 CG LYS A 694 8.433 2.362 -2.012 1.00 0.00 C ATOM 515 CD LYS A 694 9.881 1.974 -2.264 1.00 0.00 C ATOM 516 CE LYS A 694 10.825 3.132 -1.983 1.00 0.00 C ATOM 517 NZ LYS A 694 12.128 2.666 -1.432 1.00 0.00 N ATOM 0 H LYS A 694 6.447 2.817 -3.849 1.00 0.00 H new ATOM 0 HA LYS A 694 8.271 0.648 -4.208 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.517 1.423 -1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.869 0.309 -1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 694 8.167 3.209 -2.645 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.317 2.688 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 694 10.146 1.126 -1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 694 9.998 1.651 -3.299 1.00 0.00 H new ATOM 0 HE2 LYS A 694 10.999 3.690 -2.903 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.357 3.819 -1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 12.743 3.486 -1.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 11.965 2.155 -0.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 12.587 2.031 -2.116 1.00 0.00 H new ATOM 531 N HIS A 695 5.061 0.027 -3.982 1.00 0.00 N ATOM 532 CA HIS A 695 4.025 -0.990 -4.119 1.00 0.00 C ATOM 533 C HIS A 695 4.165 -1.796 -5.408 1.00 0.00 C ATOM 534 O HIS A 695 3.806 -2.972 -5.451 1.00 0.00 O ATOM 535 CB HIS A 695 2.645 -0.335 -4.068 1.00 0.00 C ATOM 536 CG HIS A 695 1.531 -1.304 -3.832 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.637 -2.416 -3.026 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.264 -1.310 -4.316 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.457 -3.051 -3.046 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.411 -2.421 -3.815 1.00 0.00 N ATOM 0 H HIS A 695 4.702 0.979 -3.905 1.00 0.00 H new ATOM 0 HA HIS A 695 4.142 -1.684 -3.287 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.637 0.415 -3.277 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.466 0.190 -5.006 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.466 -2.705 -2.506 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.155 -0.571 -4.983 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.244 -3.960 -2.503 1.00 0.00 H new ATOM 548 N HIS A 696 4.680 -1.164 -6.457 1.00 0.00 N ATOM 549 CA HIS A 696 4.851 -1.837 -7.741 1.00 0.00 C ATOM 550 C HIS A 696 5.827 -3.014 -7.638 1.00 0.00 C ATOM 551 O HIS A 696 5.936 -3.817 -8.564 1.00 0.00 O ATOM 552 CB HIS A 696 5.323 -0.838 -8.808 1.00 0.00 C ATOM 553 CG HIS A 696 6.814 -0.699 -8.909 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.660 -0.831 -7.828 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.610 -0.439 -9.975 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.908 -0.658 -8.223 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.905 -0.420 -9.521 1.00 0.00 N ATOM 0 H HIS A 696 4.985 -0.191 -6.445 1.00 0.00 H new ATOM 0 HA HIS A 696 3.882 -2.239 -8.036 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.933 -1.148 -9.777 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.893 0.139 -8.589 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.285 -0.277 -10.992 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.783 -0.704 -7.591 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.731 -0.250 -10.094 1.00 0.00 H new ATOM 566 N HIS A 697 6.527 -3.119 -6.510 1.00 0.00 N ATOM 567 CA HIS A 697 7.477 -4.204 -6.301 1.00 0.00 C ATOM 568 C HIS A 697 6.755 -5.520 -6.024 1.00 0.00 C ATOM 569 O HIS A 697 7.213 -6.587 -6.433 1.00 0.00 O ATOM 570 CB HIS A 697 8.414 -3.872 -5.139 1.00 0.00 C ATOM 571 CG HIS A 697 9.569 -3.004 -5.530 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.459 -3.340 -6.529 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.979 -1.805 -5.052 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.367 -2.388 -6.646 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.098 -1.444 -5.763 1.00 0.00 N ATOM 0 H HIS A 697 6.453 -2.466 -5.730 1.00 0.00 H new ATOM 0 HA HIS A 697 8.063 -4.318 -7.213 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.844 -3.373 -4.355 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.795 -4.800 -4.714 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.513 -1.238 -4.260 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.190 -2.383 -7.345 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.634 -0.586 -5.630 1.00 0.00 H new ATOM 584 N ILE A 698 5.631 -5.442 -5.315 1.00 0.00 N ATOM 585 CA ILE A 698 4.861 -6.635 -4.975 1.00 0.00 C ATOM 586 C ILE A 698 3.480 -6.635 -5.629 1.00 0.00 C ATOM 587 O ILE A 698 2.706 -7.576 -5.449 1.00 0.00 O ATOM 588 CB ILE A 698 4.686 -6.770 -3.449 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.962 -5.545 -2.883 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.038 -6.953 -2.776 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.623 -5.874 -2.257 1.00 0.00 C ATOM 0 H ILE A 698 5.235 -4.569 -4.966 1.00 0.00 H new ATOM 0 HA ILE A 698 5.430 -7.483 -5.357 1.00 0.00 H new ATOM 0 HB ILE A 698 4.078 -7.651 -3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.597 -5.070 -2.135 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.813 -4.819 -3.682 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.899 -7.047 -1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.517 -7.854 -3.160 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.669 -6.089 -2.986 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.165 -4.961 -1.877 1.00 0.00 H new ATOM 0 HD12 ILE A 698 1.971 -6.322 -3.007 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.768 -6.576 -1.436 1.00 0.00 H new ATOM 603 N CYS A 699 3.167 -5.586 -6.385 1.00 0.00 N ATOM 604 CA CYS A 699 1.873 -5.490 -7.052 1.00 0.00 C ATOM 605 C CYS A 699 1.989 -5.883 -8.520 1.00 0.00 C ATOM 606 O CYS A 699 3.038 -5.709 -9.140 1.00 0.00 O ATOM 607 CB CYS A 699 1.311 -4.071 -6.931 1.00 0.00 C ATOM 608 SG CYS A 699 -0.488 -3.976 -7.086 1.00 0.00 S ATOM 0 H CYS A 699 3.789 -4.794 -6.550 1.00 0.00 H new ATOM 0 HA CYS A 699 1.189 -6.183 -6.562 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.605 -3.656 -5.967 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.765 -3.445 -7.699 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.039 -4.318 -5.960 1.00 0.00 H new