USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 696 HIS :FLIP no HD1:sc= -5.37! C(o=-6.5!,f=-6.5!) USER MOD Set 1.2: A 697 HIS :FLIP no HD1:sc= -1.1 X(o=-6.9,f=-6.5) USER MOD Set 2.1: A 663 CYS SG : rot 148:sc= -0.465 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0973 X(o=3.8,f=3.6) USER MOD Set 2.3: A 666 CYS SG : rot 69:sc= 1.35 USER MOD Set 2.4: A 683 CYS SG : rot -128:sc= 0.732 USER MOD Set 2.5: A 687 CYS SG : rot 62:sc= 2.07 USER MOD Set 3.1: A 674 CYS SG : rot 157:sc= 1.73 USER MOD Set 3.2: A 677 CYS SG : rot -66:sc= 0.459 USER MOD Set 3.3: A 695 HIS : no HE2:sc= -2.29! K(o=-0.048!,f=-3) USER MOD Set 3.4: A 699 CYS SG : rot 86:sc= 0.0577 USER MOD Single : A 662 SER OG : rot 40:sc= 0.00651 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= -0.0327 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= -0.353 X(o=-0.35,f=0) USER MOD Single : A 679 THR OG1 : rot 61:sc= 0.36 USER MOD Single : A 682 TYR OH : rot 30:sc= -1.3 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 689 HIS : no HD1:sc= -0.0903 X(o=-0.09,f=0) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.718 -0.083 9.434 1.00 0.00 N ATOM 51 CA SER A 662 -3.967 1.167 9.489 1.00 0.00 C ATOM 52 C SER A 662 -3.344 1.487 8.135 1.00 0.00 C ATOM 53 O SER A 662 -3.153 0.597 7.306 1.00 0.00 O ATOM 54 CB SER A 662 -2.876 1.083 10.558 1.00 0.00 C ATOM 55 OG SER A 662 -3.438 1.001 11.856 1.00 0.00 O ATOM 0 HA SER A 662 -4.660 1.968 9.748 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.249 0.211 10.374 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.230 1.959 10.493 1.00 0.00 H new ATOM 0 HG SER A 662 -4.224 0.416 11.836 1.00 0.00 H new ATOM 61 N CYS A 663 -3.028 2.759 7.913 1.00 0.00 N ATOM 62 CA CYS A 663 -2.424 3.190 6.656 1.00 0.00 C ATOM 63 C CYS A 663 -0.985 2.695 6.548 1.00 0.00 C ATOM 64 O CYS A 663 -0.186 2.873 7.467 1.00 0.00 O ATOM 65 CB CYS A 663 -2.461 4.715 6.551 1.00 0.00 C ATOM 66 SG CYS A 663 -2.059 5.360 4.909 1.00 0.00 S ATOM 0 H CYS A 663 -3.180 3.510 8.587 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.999 2.761 5.835 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.455 5.062 6.831 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.761 5.134 7.274 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.722 6.459 4.700 1.00 0.00 H new ATOM 71 N TRP A 664 -0.668 2.067 5.421 1.00 0.00 N ATOM 72 CA TRP A 664 0.670 1.535 5.188 1.00 0.00 C ATOM 73 C TRP A 664 1.742 2.617 5.324 1.00 0.00 C ATOM 74 O TRP A 664 2.920 2.308 5.504 1.00 0.00 O ATOM 75 CB TRP A 664 0.750 0.893 3.801 1.00 0.00 C ATOM 76 CG TRP A 664 -0.020 -0.389 3.699 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.209 -0.677 4.302 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.347 -1.555 2.954 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.607 -1.951 3.978 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.668 -2.512 3.151 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.433 -1.884 2.138 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.626 -3.775 2.562 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.473 -3.137 1.554 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.449 -4.068 1.768 1.00 0.00 C ATOM 0 H TRP A 664 -1.321 1.914 4.653 1.00 0.00 H new ATOM 0 HA TRP A 664 0.860 0.779 5.950 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.372 1.597 3.060 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.795 0.702 3.556 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.758 -0.001 4.941 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.461 -2.406 4.300 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.227 -1.172 1.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.413 -4.496 2.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.308 -3.402 0.922 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.509 -5.038 1.296 1.00 0.00 H new ATOM 95 N ASN A 665 1.337 3.882 5.237 1.00 0.00 N ATOM 96 CA ASN A 665 2.273 4.997 5.351 1.00 0.00 C ATOM 97 C ASN A 665 2.029 5.781 6.640 1.00 0.00 C ATOM 98 O ASN A 665 2.907 5.876 7.497 1.00 0.00 O ATOM 99 CB ASN A 665 2.135 5.916 4.130 1.00 0.00 C ATOM 100 CG ASN A 665 2.764 7.281 4.341 1.00 0.00 C ATOM 101 OD1 ASN A 665 3.987 7.424 4.336 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.925 8.294 4.527 1.00 0.00 N ATOM 0 H ASN A 665 0.367 4.160 5.088 1.00 0.00 H new ATOM 0 HA ASN A 665 3.288 4.600 5.386 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.599 5.437 3.268 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.078 6.042 3.894 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.287 9.236 4.673 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.918 8.130 4.523 1.00 0.00 H new ATOM 109 N CYS A 666 0.843 6.371 6.747 1.00 0.00 N ATOM 110 CA CYS A 666 0.491 7.187 7.906 1.00 0.00 C ATOM 111 C CYS A 666 0.708 6.459 9.229 1.00 0.00 C ATOM 112 O CYS A 666 1.211 7.049 10.186 1.00 0.00 O ATOM 113 CB CYS A 666 -0.958 7.661 7.807 1.00 0.00 C ATOM 114 SG CYS A 666 -1.232 8.911 6.534 1.00 0.00 S ATOM 0 H CYS A 666 0.107 6.300 6.044 1.00 0.00 H new ATOM 0 HA CYS A 666 1.161 8.047 7.896 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.598 6.802 7.603 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.265 8.065 8.772 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.095 8.371 5.359 1.00 0.00 H new ATOM 119 N GLY A 667 0.327 5.186 9.294 1.00 0.00 N ATOM 120 CA GLY A 667 0.496 4.435 10.524 1.00 0.00 C ATOM 121 C GLY A 667 -0.617 4.693 11.525 1.00 0.00 C ATOM 122 O GLY A 667 -0.628 4.114 12.611 1.00 0.00 O ATOM 0 H GLY A 667 -0.092 4.665 8.523 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.532 3.370 10.293 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.453 4.696 10.976 1.00 0.00 H new ATOM 126 N ARG A 668 -1.555 5.565 11.162 1.00 0.00 N ATOM 127 CA ARG A 668 -2.673 5.894 12.039 1.00 0.00 C ATOM 128 C ARG A 668 -3.908 5.074 11.687 1.00 0.00 C ATOM 129 O ARG A 668 -4.328 4.205 12.449 1.00 0.00 O ATOM 130 CB ARG A 668 -2.993 7.388 11.955 1.00 0.00 C ATOM 131 CG ARG A 668 -3.944 7.868 13.038 1.00 0.00 C ATOM 132 CD ARG A 668 -4.893 8.934 12.517 1.00 0.00 C ATOM 133 NE ARG A 668 -6.243 8.776 13.053 1.00 0.00 N ATOM 134 CZ ARG A 668 -7.159 9.742 13.054 1.00 0.00 C ATOM 135 NH1 ARG A 668 -6.875 10.936 12.549 1.00 0.00 N ATOM 136 NH2 ARG A 668 -8.363 9.513 13.562 1.00 0.00 N ATOM 0 H ARG A 668 -1.562 6.055 10.268 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.382 5.649 13.060 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.064 7.954 12.022 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.428 7.604 10.979 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -4.518 7.024 13.419 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.371 8.268 13.875 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -4.511 9.920 12.782 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -4.928 8.888 11.429 1.00 0.00 H new ATOM 0 HE ARG A 668 -6.499 7.872 13.450 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -5.951 11.117 12.157 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -7.581 11.672 12.553 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -8.586 8.597 13.952 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -9.065 10.253 13.563 1.00 0.00 H new ATOM 150 N LYS A 669 -4.486 5.359 10.527 1.00 0.00 N ATOM 151 CA LYS A 669 -5.678 4.649 10.072 1.00 0.00 C ATOM 152 C LYS A 669 -5.841 4.761 8.558 1.00 0.00 C ATOM 153 O LYS A 669 -5.477 5.770 7.955 1.00 0.00 O ATOM 154 CB LYS A 669 -6.921 5.196 10.776 1.00 0.00 C ATOM 155 CG LYS A 669 -7.561 4.204 11.736 1.00 0.00 C ATOM 156 CD LYS A 669 -9.010 3.912 11.365 1.00 0.00 C ATOM 157 CE LYS A 669 -9.972 4.418 12.427 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.212 4.986 11.828 1.00 0.00 N ATOM 0 H LYS A 669 -4.150 6.076 9.884 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.560 3.595 10.324 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.650 6.098 11.325 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.655 5.488 10.025 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -6.991 3.275 11.733 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -7.518 4.601 12.750 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.243 4.381 10.409 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -9.143 2.838 11.234 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.235 3.600 13.098 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -9.479 5.180 13.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.842 5.320 12.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.964 5.783 11.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -11.697 4.252 11.273 1.00 0.00 H new ATOM 172 N ALA A 670 -6.396 3.715 7.953 1.00 0.00 N ATOM 173 CA ALA A 670 -6.616 3.690 6.511 1.00 0.00 C ATOM 174 C ALA A 670 -8.031 3.226 6.182 1.00 0.00 C ATOM 175 O ALA A 670 -8.618 2.426 6.912 1.00 0.00 O ATOM 176 CB ALA A 670 -5.591 2.791 5.835 1.00 0.00 C ATOM 0 H ALA A 670 -6.702 2.873 8.440 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.496 4.705 6.131 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.768 2.782 4.759 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.588 3.168 6.035 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.682 1.778 6.226 1.00 0.00 H new ATOM 182 N SER A 671 -8.578 3.736 5.083 1.00 0.00 N ATOM 183 CA SER A 671 -9.929 3.376 4.664 1.00 0.00 C ATOM 184 C SER A 671 -9.951 2.858 3.226 1.00 0.00 C ATOM 185 O SER A 671 -10.777 2.016 2.874 1.00 0.00 O ATOM 186 CB SER A 671 -10.861 4.581 4.793 1.00 0.00 C ATOM 187 OG SER A 671 -10.348 5.702 4.094 1.00 0.00 O ATOM 0 H SER A 671 -8.108 4.399 4.467 1.00 0.00 H new ATOM 0 HA SER A 671 -10.276 2.576 5.318 1.00 0.00 H new ATOM 0 HB2 SER A 671 -11.846 4.326 4.403 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.990 4.833 5.846 1.00 0.00 H new ATOM 0 HG SER A 671 -10.964 6.458 4.191 1.00 0.00 H new ATOM 193 N GLU A 672 -9.045 3.369 2.399 1.00 0.00 N ATOM 194 CA GLU A 672 -8.974 2.957 1.000 1.00 0.00 C ATOM 195 C GLU A 672 -8.104 1.715 0.837 1.00 0.00 C ATOM 196 O GLU A 672 -7.183 1.479 1.618 1.00 0.00 O ATOM 197 CB GLU A 672 -8.424 4.096 0.140 1.00 0.00 C ATOM 198 CG GLU A 672 -9.271 5.357 0.188 1.00 0.00 C ATOM 199 CD GLU A 672 -8.935 6.327 -0.928 1.00 0.00 C ATOM 200 OE1 GLU A 672 -7.837 6.921 -0.889 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.769 6.493 -1.842 1.00 0.00 O ATOM 0 H GLU A 672 -8.352 4.066 2.671 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.984 2.714 0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.413 4.334 0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.350 3.757 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.325 5.085 0.124 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -9.127 5.851 1.149 1.00 0.00 H new ATOM 208 N THR A 673 -8.413 0.922 -0.185 1.00 0.00 N ATOM 209 CA THR A 673 -7.672 -0.305 -0.459 1.00 0.00 C ATOM 210 C THR A 673 -7.288 -0.395 -1.932 1.00 0.00 C ATOM 211 O THR A 673 -8.073 -0.041 -2.812 1.00 0.00 O ATOM 212 CB THR A 673 -8.502 -1.527 -0.062 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.947 -1.416 1.278 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.745 -2.830 -0.189 1.00 0.00 C ATOM 0 H THR A 673 -9.174 1.108 -0.839 1.00 0.00 H new ATOM 0 HA THR A 673 -6.758 -0.285 0.135 1.00 0.00 H new ATOM 0 HB THR A 673 -9.342 -1.545 -0.756 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.477 -2.206 1.513 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.391 -3.656 0.108 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.430 -2.969 -1.223 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.867 -2.805 0.457 1.00 0.00 H new ATOM 222 N CYS A 674 -6.074 -0.874 -2.197 1.00 0.00 N ATOM 223 CA CYS A 674 -5.582 -1.015 -3.565 1.00 0.00 C ATOM 224 C CYS A 674 -6.610 -1.718 -4.449 1.00 0.00 C ATOM 225 O CYS A 674 -7.008 -2.849 -4.175 1.00 0.00 O ATOM 226 CB CYS A 674 -4.267 -1.794 -3.577 1.00 0.00 C ATOM 227 SG CYS A 674 -3.461 -1.865 -5.194 1.00 0.00 S ATOM 0 H CYS A 674 -5.412 -1.171 -1.480 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.411 -0.016 -3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.582 -1.339 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.457 -2.811 -3.234 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.189 -2.080 -5.036 1.00 0.00 H new ATOM 232 N SER A 675 -7.027 -1.043 -5.512 1.00 0.00 N ATOM 233 CA SER A 675 -8.002 -1.609 -6.437 1.00 0.00 C ATOM 234 C SER A 675 -7.341 -2.610 -7.386 1.00 0.00 C ATOM 235 O SER A 675 -8.024 -3.386 -8.054 1.00 0.00 O ATOM 236 CB SER A 675 -8.678 -0.496 -7.240 1.00 0.00 C ATOM 237 OG SER A 675 -9.134 0.542 -6.390 1.00 0.00 O ATOM 0 H SER A 675 -6.707 -0.106 -5.755 1.00 0.00 H new ATOM 0 HA SER A 675 -8.756 -2.137 -5.852 1.00 0.00 H new ATOM 0 HB2 SER A 675 -7.976 -0.091 -7.969 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.518 -0.906 -7.801 1.00 0.00 H new ATOM 0 HG SER A 675 -9.560 1.242 -6.928 1.00 0.00 H new ATOM 243 N GLY A 676 -6.012 -2.576 -7.451 1.00 0.00 N ATOM 244 CA GLY A 676 -5.288 -3.475 -8.331 1.00 0.00 C ATOM 245 C GLY A 676 -5.013 -4.833 -7.707 1.00 0.00 C ATOM 246 O GLY A 676 -4.970 -5.840 -8.414 1.00 0.00 O ATOM 0 H GLY A 676 -5.425 -1.942 -6.910 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.860 -3.613 -9.248 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.341 -3.013 -8.612 1.00 0.00 H new ATOM 250 N CYS A 677 -4.823 -4.873 -6.392 1.00 0.00 N ATOM 251 CA CYS A 677 -4.547 -6.136 -5.710 1.00 0.00 C ATOM 252 C CYS A 677 -5.523 -6.389 -4.559 1.00 0.00 C ATOM 253 O CYS A 677 -5.518 -7.468 -3.966 1.00 0.00 O ATOM 254 CB CYS A 677 -3.105 -6.161 -5.195 1.00 0.00 C ATOM 255 SG CYS A 677 -2.759 -4.964 -3.886 1.00 0.00 S ATOM 0 H CYS A 677 -4.854 -4.056 -5.782 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.682 -6.935 -6.439 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.882 -7.161 -4.824 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.430 -5.973 -6.030 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.861 -3.759 -4.362 1.00 0.00 H new ATOM 260 N ASN A 678 -6.364 -5.404 -4.246 1.00 0.00 N ATOM 261 CA ASN A 678 -7.341 -5.544 -3.169 1.00 0.00 C ATOM 262 C ASN A 678 -6.666 -5.911 -1.849 1.00 0.00 C ATOM 263 O ASN A 678 -7.284 -6.518 -0.973 1.00 0.00 O ATOM 264 CB ASN A 678 -8.379 -6.606 -3.533 1.00 0.00 C ATOM 265 CG ASN A 678 -9.442 -6.076 -4.475 1.00 0.00 C ATOM 266 OD1 ASN A 678 -10.629 -6.064 -4.147 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.020 -5.636 -5.654 1.00 0.00 N ATOM 0 H ASN A 678 -6.388 -4.502 -4.722 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.836 -4.581 -3.042 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.878 -7.456 -3.996 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.854 -6.973 -2.623 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.689 -5.269 -6.331 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -8.027 -5.665 -5.883 1.00 0.00 H new ATOM 274 N THR A 679 -5.396 -5.545 -1.713 1.00 0.00 N ATOM 275 CA THR A 679 -4.641 -5.845 -0.500 1.00 0.00 C ATOM 276 C THR A 679 -4.183 -4.566 0.195 1.00 0.00 C ATOM 277 O THR A 679 -4.592 -4.279 1.321 1.00 0.00 O ATOM 278 CB THR A 679 -3.428 -6.715 -0.834 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.828 -7.896 -1.505 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.633 -7.126 0.386 1.00 0.00 C ATOM 0 H THR A 679 -4.868 -5.041 -2.426 1.00 0.00 H new ATOM 0 HA THR A 679 -5.299 -6.388 0.179 1.00 0.00 H new ATOM 0 HB THR A 679 -2.794 -6.096 -1.469 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.275 -7.660 -2.345 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.787 -7.741 0.079 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.268 -6.236 0.899 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.271 -7.697 1.060 1.00 0.00 H new ATOM 288 N ALA A 680 -3.332 -3.802 -0.483 1.00 0.00 N ATOM 289 CA ALA A 680 -2.813 -2.552 0.066 1.00 0.00 C ATOM 290 C ALA A 680 -3.939 -1.677 0.612 1.00 0.00 C ATOM 291 O ALA A 680 -5.051 -1.679 0.084 1.00 0.00 O ATOM 292 CB ALA A 680 -2.020 -1.801 -0.993 1.00 0.00 C ATOM 0 H ALA A 680 -2.986 -4.027 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.150 -2.797 0.895 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.639 -0.871 -0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.185 -2.417 -1.327 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.667 -1.576 -1.841 1.00 0.00 H new ATOM 298 N ARG A 681 -3.643 -0.934 1.673 1.00 0.00 N ATOM 299 CA ARG A 681 -4.631 -0.057 2.293 1.00 0.00 C ATOM 300 C ARG A 681 -4.031 1.316 2.589 1.00 0.00 C ATOM 301 O ARG A 681 -2.870 1.422 2.983 1.00 0.00 O ATOM 302 CB ARG A 681 -5.160 -0.688 3.584 1.00 0.00 C ATOM 303 CG ARG A 681 -6.679 -0.718 3.668 1.00 0.00 C ATOM 304 CD ARG A 681 -7.188 -2.085 4.096 1.00 0.00 C ATOM 305 NE ARG A 681 -8.647 -2.146 4.104 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.343 -3.281 4.081 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.716 -4.451 4.052 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.668 -3.247 4.087 1.00 0.00 N ATOM 0 H ARG A 681 -2.727 -0.921 2.122 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.458 0.073 1.595 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.780 -1.706 3.663 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.768 -0.134 4.437 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -7.020 0.036 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -7.103 -0.458 2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.797 -2.846 3.420 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.810 -2.318 5.091 1.00 0.00 H new ATOM 0 HE ARG A 681 -9.164 -1.267 4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.697 -4.483 4.047 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -9.254 -5.318 4.034 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -11.155 -2.351 4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.201 -4.117 4.069 1.00 0.00 H new ATOM 322 N TYR A 682 -4.829 2.362 2.400 1.00 0.00 N ATOM 323 CA TYR A 682 -4.374 3.726 2.650 1.00 0.00 C ATOM 324 C TYR A 682 -5.534 4.612 3.094 1.00 0.00 C ATOM 325 O TYR A 682 -6.688 4.185 3.109 1.00 0.00 O ATOM 326 CB TYR A 682 -3.718 4.303 1.395 1.00 0.00 C ATOM 327 CG TYR A 682 -2.524 3.508 0.919 1.00 0.00 C ATOM 328 CD1 TYR A 682 -2.677 2.458 0.022 1.00 0.00 C ATOM 329 CD2 TYR A 682 -1.243 3.804 1.369 1.00 0.00 C ATOM 330 CE1 TYR A 682 -1.589 1.728 -0.414 1.00 0.00 C ATOM 331 CE2 TYR A 682 -0.149 3.078 0.936 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.327 2.042 0.045 1.00 0.00 C ATOM 333 OH TYR A 682 0.759 1.316 -0.388 1.00 0.00 O ATOM 0 H TYR A 682 -5.793 2.292 2.075 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.637 3.699 3.453 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.458 4.347 0.595 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.405 5.328 1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -3.663 2.209 -0.340 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -1.100 4.614 2.068 1.00 0.00 H new ATOM 0 HE1 TYR A 682 -1.726 0.915 -1.111 1.00 0.00 H new ATOM 0 HE2 TYR A 682 0.840 3.322 1.294 1.00 0.00 H new ATOM 0 HH TYR A 682 0.590 0.984 -1.294 1.00 0.00 H new ATOM 343 N CYS A 683 -5.213 5.849 3.462 1.00 0.00 N ATOM 344 CA CYS A 683 -6.224 6.800 3.915 1.00 0.00 C ATOM 345 C CYS A 683 -6.577 7.816 2.828 1.00 0.00 C ATOM 346 O CYS A 683 -7.589 8.509 2.929 1.00 0.00 O ATOM 347 CB CYS A 683 -5.739 7.529 5.169 1.00 0.00 C ATOM 348 SG CYS A 683 -4.333 8.628 4.883 1.00 0.00 S ATOM 0 H CYS A 683 -4.261 6.216 3.456 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.125 6.233 4.148 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.564 8.111 5.580 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.463 6.791 5.922 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.389 8.356 5.735 1.00 0.00 H new ATOM 353 N GLY A 684 -5.743 7.911 1.795 1.00 0.00 N ATOM 354 CA GLY A 684 -6.007 8.859 0.727 1.00 0.00 C ATOM 355 C GLY A 684 -5.316 8.499 -0.574 1.00 0.00 C ATOM 356 O GLY A 684 -4.539 7.546 -0.633 1.00 0.00 O ATOM 0 H GLY A 684 -4.897 7.354 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.082 8.915 0.557 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.682 9.851 1.041 1.00 0.00 H new ATOM 360 N SER A 685 -5.604 9.269 -1.621 1.00 0.00 N ATOM 361 CA SER A 685 -5.013 9.037 -2.935 1.00 0.00 C ATOM 362 C SER A 685 -3.517 9.336 -2.925 1.00 0.00 C ATOM 363 O SER A 685 -2.728 8.617 -3.539 1.00 0.00 O ATOM 364 CB SER A 685 -5.710 9.900 -3.988 1.00 0.00 C ATOM 365 OG SER A 685 -6.763 9.188 -4.616 1.00 0.00 O ATOM 0 H SER A 685 -6.245 10.061 -1.584 1.00 0.00 H new ATOM 0 HA SER A 685 -5.150 7.985 -3.185 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.105 10.802 -3.520 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.986 10.220 -4.737 1.00 0.00 H new ATOM 0 HG SER A 685 -7.194 9.762 -5.283 1.00 0.00 H new ATOM 371 N PHE A 686 -3.131 10.399 -2.227 1.00 0.00 N ATOM 372 CA PHE A 686 -1.726 10.785 -2.143 1.00 0.00 C ATOM 373 C PHE A 686 -0.905 9.672 -1.504 1.00 0.00 C ATOM 374 O PHE A 686 0.170 9.321 -1.990 1.00 0.00 O ATOM 375 CB PHE A 686 -1.574 12.081 -1.343 1.00 0.00 C ATOM 376 CG PHE A 686 -1.967 11.953 0.101 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.298 12.035 0.482 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.006 11.750 1.078 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.660 11.917 1.810 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.363 11.631 2.408 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.692 11.714 2.775 1.00 0.00 C ATOM 0 H PHE A 686 -3.768 11.007 -1.713 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.355 10.954 -3.154 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.537 12.412 -1.399 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.182 12.857 -1.808 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.060 12.193 -0.267 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.035 11.684 0.797 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.700 11.983 2.094 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.604 11.473 3.159 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.974 11.620 3.813 1.00 0.00 H new ATOM 391 N CYS A 687 -1.421 9.120 -0.412 1.00 0.00 N ATOM 392 CA CYS A 687 -0.741 8.043 0.297 1.00 0.00 C ATOM 393 C CYS A 687 -0.496 6.857 -0.627 1.00 0.00 C ATOM 394 O CYS A 687 0.538 6.194 -0.543 1.00 0.00 O ATOM 395 CB CYS A 687 -1.566 7.601 1.506 1.00 0.00 C ATOM 396 SG CYS A 687 -1.210 8.528 3.016 1.00 0.00 S ATOM 0 H CYS A 687 -2.310 9.401 0.002 1.00 0.00 H new ATOM 0 HA CYS A 687 0.223 8.418 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.625 7.706 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.384 6.542 1.690 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.496 9.783 2.832 1.00 0.00 H new ATOM 401 N GLN A 688 -1.450 6.602 -1.517 1.00 0.00 N ATOM 402 CA GLN A 688 -1.332 5.504 -2.466 1.00 0.00 C ATOM 403 C GLN A 688 -0.202 5.770 -3.454 1.00 0.00 C ATOM 404 O GLN A 688 0.512 4.853 -3.857 1.00 0.00 O ATOM 405 CB GLN A 688 -2.648 5.310 -3.224 1.00 0.00 C ATOM 406 CG GLN A 688 -3.792 4.829 -2.347 1.00 0.00 C ATOM 407 CD GLN A 688 -4.981 4.346 -3.155 1.00 0.00 C ATOM 408 OE1 GLN A 688 -5.399 4.995 -4.113 1.00 0.00 O ATOM 409 NE2 GLN A 688 -5.533 3.202 -2.769 1.00 0.00 N ATOM 0 H GLN A 688 -2.312 7.141 -1.600 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.106 4.595 -1.909 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -2.931 6.254 -3.690 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.491 4.591 -4.028 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -3.439 4.020 -1.707 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -4.108 5.640 -1.691 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -5.153 2.697 -1.968 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -6.337 2.828 -3.273 1.00 0.00 H new ATOM 418 N HIS A 689 -0.047 7.035 -3.839 1.00 0.00 N ATOM 419 CA HIS A 689 0.995 7.427 -4.782 1.00 0.00 C ATOM 420 C HIS A 689 2.376 7.360 -4.135 1.00 0.00 C ATOM 421 O HIS A 689 3.346 6.941 -4.767 1.00 0.00 O ATOM 422 CB HIS A 689 0.733 8.843 -5.302 1.00 0.00 C ATOM 423 CG HIS A 689 -0.221 8.890 -6.455 1.00 0.00 C ATOM 424 ND1 HIS A 689 -0.433 10.024 -7.212 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.021 7.933 -6.982 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.323 9.763 -8.152 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.696 8.502 -8.035 1.00 0.00 N ATOM 0 H HIS A 689 -0.630 7.805 -3.512 1.00 0.00 H new ATOM 0 HA HIS A 689 0.973 6.727 -5.617 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.338 9.452 -4.489 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.679 9.291 -5.605 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.112 6.913 -6.639 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -1.684 10.463 -8.891 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -2.375 8.027 -8.630 1.00 0.00 H new ATOM 436 N LYS A 690 2.458 7.773 -2.875 1.00 0.00 N ATOM 437 CA LYS A 690 3.722 7.755 -2.148 1.00 0.00 C ATOM 438 C LYS A 690 4.239 6.329 -1.997 1.00 0.00 C ATOM 439 O LYS A 690 5.421 6.060 -2.209 1.00 0.00 O ATOM 440 CB LYS A 690 3.551 8.397 -0.770 1.00 0.00 C ATOM 441 CG LYS A 690 3.514 9.917 -0.808 1.00 0.00 C ATOM 442 CD LYS A 690 3.042 10.497 0.517 1.00 0.00 C ATOM 443 CE LYS A 690 4.206 10.991 1.359 1.00 0.00 C ATOM 444 NZ LYS A 690 3.962 12.358 1.897 1.00 0.00 N ATOM 0 H LYS A 690 1.666 8.124 -2.337 1.00 0.00 H new ATOM 0 HA LYS A 690 4.451 8.329 -2.720 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.629 8.030 -0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.370 8.078 -0.125 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.507 10.300 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.850 10.246 -1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 690 2.353 11.321 0.329 1.00 0.00 H new ATOM 0 HD3 LYS A 690 2.489 9.738 1.070 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.375 10.301 2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 690 5.114 10.995 0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.779 12.658 2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.826 13.022 1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 3.110 12.349 2.493 1.00 0.00 H new ATOM 458 N ASP A 691 3.343 5.420 -1.631 1.00 0.00 N ATOM 459 CA ASP A 691 3.704 4.018 -1.453 1.00 0.00 C ATOM 460 C ASP A 691 3.615 3.253 -2.772 1.00 0.00 C ATOM 461 O ASP A 691 4.149 2.151 -2.897 1.00 0.00 O ATOM 462 CB ASP A 691 2.798 3.366 -0.408 1.00 0.00 C ATOM 463 CG ASP A 691 3.293 3.594 1.007 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.579 4.758 1.355 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.391 2.609 1.768 1.00 0.00 O ATOM 0 H ASP A 691 2.361 5.628 -1.452 1.00 0.00 H new ATOM 0 HA ASP A 691 4.736 3.979 -1.106 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.789 3.765 -0.506 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.737 2.295 -0.601 1.00 0.00 H new ATOM 470 N TRP A 692 2.925 3.835 -3.751 1.00 0.00 N ATOM 471 CA TRP A 692 2.748 3.207 -5.057 1.00 0.00 C ATOM 472 C TRP A 692 4.085 2.785 -5.665 1.00 0.00 C ATOM 473 O TRP A 692 4.210 1.675 -6.183 1.00 0.00 O ATOM 474 CB TRP A 692 2.002 4.171 -5.991 1.00 0.00 C ATOM 475 CG TRP A 692 2.349 4.040 -7.445 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.700 5.054 -8.287 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.378 2.841 -8.229 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.946 4.564 -9.544 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.756 3.206 -9.537 1.00 0.00 C ATOM 480 CE3 TRP A 692 2.123 1.494 -7.953 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.883 2.274 -10.564 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.250 0.570 -8.973 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.627 0.964 -10.264 1.00 0.00 C ATOM 0 H TRP A 692 2.477 4.747 -3.662 1.00 0.00 H new ATOM 0 HA TRP A 692 2.156 2.301 -4.928 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.930 4.011 -5.873 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.209 5.193 -5.674 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.774 6.094 -8.004 1.00 0.00 H new ATOM 0 HE1 TRP A 692 3.225 5.119 -10.353 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.832 1.181 -6.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 3.173 2.574 -11.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 2.055 -0.473 -8.772 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.717 0.217 -11.039 1.00 0.00 H new ATOM 494 N GLU A 693 5.084 3.663 -5.610 1.00 0.00 N ATOM 495 CA GLU A 693 6.392 3.339 -6.170 1.00 0.00 C ATOM 496 C GLU A 693 6.938 2.056 -5.550 1.00 0.00 C ATOM 497 O GLU A 693 7.377 1.151 -6.257 1.00 0.00 O ATOM 498 CB GLU A 693 7.370 4.491 -5.937 1.00 0.00 C ATOM 499 CG GLU A 693 7.218 5.629 -6.933 1.00 0.00 C ATOM 500 CD GLU A 693 8.551 6.174 -7.406 1.00 0.00 C ATOM 501 OE1 GLU A 693 9.527 5.397 -7.451 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.619 7.378 -7.732 1.00 0.00 O ATOM 0 H GLU A 693 5.015 4.590 -5.190 1.00 0.00 H new ATOM 0 HA GLU A 693 6.277 3.186 -7.243 1.00 0.00 H new ATOM 0 HB2 GLU A 693 7.227 4.880 -4.929 1.00 0.00 H new ATOM 0 HB3 GLU A 693 8.389 4.108 -5.989 1.00 0.00 H new ATOM 0 HG2 GLU A 693 6.647 5.280 -7.793 1.00 0.00 H new ATOM 0 HG3 GLU A 693 6.643 6.434 -6.474 1.00 0.00 H new ATOM 509 N LYS A 694 6.871 1.969 -4.228 1.00 0.00 N ATOM 510 CA LYS A 694 7.321 0.780 -3.514 1.00 0.00 C ATOM 511 C LYS A 694 6.360 -0.379 -3.759 1.00 0.00 C ATOM 512 O LYS A 694 6.769 -1.538 -3.834 1.00 0.00 O ATOM 513 CB LYS A 694 7.431 1.068 -2.015 1.00 0.00 C ATOM 514 CG LYS A 694 8.863 1.218 -1.529 1.00 0.00 C ATOM 515 CD LYS A 694 8.953 2.164 -0.340 1.00 0.00 C ATOM 516 CE LYS A 694 10.149 1.841 0.542 1.00 0.00 C ATOM 517 NZ LYS A 694 10.984 3.044 0.807 1.00 0.00 N ATOM 0 H LYS A 694 6.509 2.709 -3.627 1.00 0.00 H new ATOM 0 HA LYS A 694 8.306 0.503 -3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.881 1.981 -1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 694 6.951 0.261 -1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.257 0.241 -1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.486 1.592 -2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 694 9.030 3.191 -0.696 1.00 0.00 H new ATOM 0 HD3 LYS A 694 8.038 2.098 0.248 1.00 0.00 H new ATOM 0 HE2 LYS A 694 9.801 1.425 1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.758 1.075 0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.789 2.782 1.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 11.337 3.426 -0.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.410 3.766 1.288 1.00 0.00 H new ATOM 531 N HIS A 695 5.077 -0.051 -3.853 1.00 0.00 N ATOM 532 CA HIS A 695 4.030 -1.045 -4.055 1.00 0.00 C ATOM 533 C HIS A 695 4.224 -1.846 -5.339 1.00 0.00 C ATOM 534 O HIS A 695 3.843 -3.015 -5.406 1.00 0.00 O ATOM 535 CB HIS A 695 2.662 -0.364 -4.073 1.00 0.00 C ATOM 536 CG HIS A 695 1.526 -1.299 -3.802 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.620 -2.405 -2.987 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.249 -1.276 -4.258 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.423 -3.008 -2.975 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.444 -2.362 -3.729 1.00 0.00 N ATOM 0 H HIS A 695 4.734 0.908 -3.792 1.00 0.00 H new ATOM 0 HA HIS A 695 4.088 -1.747 -3.223 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.652 0.433 -3.329 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.512 0.106 -5.045 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.452 -2.711 -2.482 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.165 -0.534 -4.925 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.198 -3.907 -2.420 1.00 0.00 H new ATOM 548 N HIS A 696 4.804 -1.224 -6.362 1.00 0.00 N ATOM 549 CA HIS A 696 5.020 -1.910 -7.633 1.00 0.00 C ATOM 550 C HIS A 696 6.022 -3.055 -7.492 1.00 0.00 C ATOM 551 O HIS A 696 6.173 -3.869 -8.402 1.00 0.00 O ATOM 552 CB HIS A 696 5.473 -0.926 -8.721 1.00 0.00 C ATOM 553 CG HIS A 696 6.863 -0.381 -8.552 1.00 0.00 C ATOM 554 ND1 HIS A 696 8.007 -0.956 -8.100 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 7.202 0.911 -8.900 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.998 -0.010 -8.186 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.489 1.106 -8.671 1.00 0.00 N flip ATOM 0 H HIS A 696 5.130 -0.258 -6.338 1.00 0.00 H new ATOM 0 HA HIS A 696 4.065 -2.340 -7.935 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.411 -1.425 -9.688 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.773 -0.091 -8.747 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.521 1.649 -9.298 1.00 0.00 H new ATOM 0 HE1 HIS A 696 10.030 -0.156 -7.902 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.001 1.972 -8.840 1.00 0.00 H new ATOM 566 N HIS A 697 6.694 -3.126 -6.345 1.00 0.00 N ATOM 567 CA HIS A 697 7.661 -4.186 -6.092 1.00 0.00 C ATOM 568 C HIS A 697 6.954 -5.509 -5.810 1.00 0.00 C ATOM 569 O HIS A 697 7.485 -6.582 -6.097 1.00 0.00 O ATOM 570 CB HIS A 697 8.562 -3.815 -4.914 1.00 0.00 C ATOM 571 CG HIS A 697 9.601 -2.792 -5.252 1.00 0.00 C ATOM 572 ND1 HIS A 697 9.499 -1.453 -5.437 1.00 0.00 N flip ATOM 573 CD2 HIS A 697 10.931 -3.102 -5.439 1.00 0.00 C flip ATOM 574 CE1 HIS A 697 10.757 -0.987 -5.729 1.00 0.00 C flip ATOM 575 NE2 HIS A 697 11.603 -2.000 -5.724 1.00 0.00 N flip ATOM 0 H HIS A 697 6.585 -2.462 -5.578 1.00 0.00 H new ATOM 0 HA HIS A 697 8.275 -4.304 -6.985 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.944 -3.437 -4.100 1.00 0.00 H new ATOM 0 HB3 HIS A 697 9.056 -4.715 -4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 697 11.358 -4.091 -5.364 1.00 0.00 H new ATOM 0 HE1 HIS A 697 11.013 0.043 -5.930 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.605 -1.942 -5.909 1.00 0.00 H new ATOM 584 N ILE A 698 5.756 -5.425 -5.234 1.00 0.00 N ATOM 585 CA ILE A 698 4.985 -6.618 -4.902 1.00 0.00 C ATOM 586 C ILE A 698 3.592 -6.599 -5.536 1.00 0.00 C ATOM 587 O ILE A 698 2.812 -7.532 -5.351 1.00 0.00 O ATOM 588 CB ILE A 698 4.831 -6.777 -3.376 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.082 -5.581 -2.785 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.194 -6.933 -2.719 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.606 -5.835 -2.574 1.00 0.00 C ATOM 0 H ILE A 698 5.301 -4.546 -4.989 1.00 0.00 H new ATOM 0 HA ILE A 698 5.544 -7.462 -5.306 1.00 0.00 H new ATOM 0 HB ILE A 698 4.248 -7.677 -3.179 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.536 -5.314 -1.831 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.204 -4.724 -3.447 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.068 -7.044 -1.642 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.692 -7.816 -3.119 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.800 -6.051 -2.924 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.140 -4.944 -2.153 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.137 -6.072 -3.529 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.475 -6.672 -1.888 1.00 0.00 H new ATOM 603 N CYS A 699 3.279 -5.539 -6.278 1.00 0.00 N ATOM 604 CA CYS A 699 1.976 -5.422 -6.922 1.00 0.00 C ATOM 605 C CYS A 699 2.084 -5.658 -8.425 1.00 0.00 C ATOM 606 O CYS A 699 3.161 -5.535 -9.008 1.00 0.00 O ATOM 607 CB CYS A 699 1.372 -4.041 -6.654 1.00 0.00 C ATOM 608 SG CYS A 699 -0.416 -3.952 -6.911 1.00 0.00 S ATOM 0 H CYS A 699 3.907 -4.753 -6.447 1.00 0.00 H new ATOM 0 HA CYS A 699 1.323 -6.186 -6.500 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.595 -3.752 -5.627 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.858 -3.312 -7.303 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.029 -4.318 -5.825 1.00 0.00 H new