USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=15 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= -7.48! C(o=-8.8!,f=-5.4!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -1.3 K(o=-8.8,f=-5.4) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc= 0.0118 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0617 X(o=4.6,f=4.5) USER MOD Set 2.3: A 666 CYS SG : rot 68:sc= 1.75 USER MOD Set 2.4: A 683 CYS SG : rot -136:sc= 1.12 USER MOD Set 2.5: A 687 CYS SG : rot 75:sc= 1.7 USER MOD Set 3.1: A 674 CYS SG : rot 158:sc= 1.66 USER MOD Set 3.2: A 677 CYS SG : rot -67:sc= 0.753 USER MOD Set 3.3: A 695 HIS : no HE2:sc= -3.25! C(o=-0.79!,f=-4.9!) USER MOD Set 3.4: A 699 CYS SG : rot 88:sc= 0.0492 USER MOD Single : A 662 SER OG : rot -77:sc= 0.139 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= 0.0804 USER MOD Single : A 678 ASN : amide:sc= -0.313 X(o=-0.31,f=0) USER MOD Single : A 679 THR OG1 : rot 62:sc= 0.393 USER MOD Single : A 682 TYR OH : rot 180:sc=-0.00812 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.339 K(o=-0.34,f=-2.3!) USER MOD Single : A 689 HIS : no HD1:sc= 0 X(o=0,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 -4.727 -0.033 9.618 1.00 0.00 N ATOM 51 CA SER A 662 -4.016 1.238 9.655 1.00 0.00 C ATOM 52 C SER A 662 -3.383 1.543 8.302 1.00 0.00 C ATOM 53 O SER A 662 -3.152 0.638 7.500 1.00 0.00 O ATOM 54 CB SER A 662 -2.940 1.213 10.742 1.00 0.00 C ATOM 55 OG SER A 662 -3.520 1.185 12.035 1.00 0.00 O ATOM 0 HA SER A 662 -4.735 2.024 9.886 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.303 0.339 10.607 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.301 2.091 10.646 1.00 0.00 H new ATOM 0 HG SER A 662 -3.841 2.081 12.269 1.00 0.00 H new ATOM 61 N CYS A 663 -3.103 2.818 8.049 1.00 0.00 N ATOM 62 CA CYS A 663 -2.496 3.233 6.790 1.00 0.00 C ATOM 63 C CYS A 663 -1.053 2.745 6.695 1.00 0.00 C ATOM 64 O CYS A 663 -0.258 2.944 7.613 1.00 0.00 O ATOM 65 CB CYS A 663 -2.541 4.756 6.663 1.00 0.00 C ATOM 66 SG CYS A 663 -2.083 5.383 5.029 1.00 0.00 S ATOM 0 H CYS A 663 -3.287 3.581 8.700 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.064 2.788 5.973 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.548 5.099 6.901 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.872 5.190 7.406 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.696 6.508 4.808 1.00 0.00 H new ATOM 71 N TRP A 664 -0.728 2.099 5.580 1.00 0.00 N ATOM 72 CA TRP A 664 0.615 1.569 5.358 1.00 0.00 C ATOM 73 C TRP A 664 1.686 2.650 5.509 1.00 0.00 C ATOM 74 O TRP A 664 2.862 2.341 5.696 1.00 0.00 O ATOM 75 CB TRP A 664 0.709 0.932 3.969 1.00 0.00 C ATOM 76 CG TRP A 664 -0.072 -0.341 3.850 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.235 -0.649 4.492 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.254 -1.478 3.041 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.654 -1.906 4.137 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.757 -2.439 3.245 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.301 -1.780 2.165 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.749 -3.676 2.605 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.307 -3.007 1.531 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.289 -3.942 1.753 1.00 0.00 C ATOM 0 H TRP A 664 -1.378 1.929 4.813 1.00 0.00 H new ATOM 0 HA TRP A 664 0.798 0.811 6.119 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.349 1.643 3.225 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.755 0.732 3.738 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.752 0.003 5.181 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.495 -2.369 4.480 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.092 -1.066 1.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.533 -4.399 2.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.111 -3.249 0.852 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.323 -4.893 1.242 1.00 0.00 H new ATOM 95 N ASN A 665 1.282 3.917 5.423 1.00 0.00 N ATOM 96 CA ASN A 665 2.219 5.030 5.547 1.00 0.00 C ATOM 97 C ASN A 665 1.959 5.825 6.828 1.00 0.00 C ATOM 98 O ASN A 665 2.831 5.937 7.690 1.00 0.00 O ATOM 99 CB ASN A 665 2.108 5.942 4.319 1.00 0.00 C ATOM 100 CG ASN A 665 2.761 7.296 4.526 1.00 0.00 C ATOM 101 OD1 ASN A 665 3.978 7.437 4.408 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.948 8.301 4.837 1.00 0.00 N ATOM 0 H ASN A 665 0.313 4.197 5.268 1.00 0.00 H new ATOM 0 HA ASN A 665 3.230 4.627 5.602 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.570 5.449 3.464 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.056 6.086 4.074 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.327 9.236 4.988 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.945 8.137 4.924 1.00 0.00 H new ATOM 109 N CYS A 666 0.768 6.406 6.922 1.00 0.00 N ATOM 110 CA CYS A 666 0.402 7.230 8.072 1.00 0.00 C ATOM 111 C CYS A 666 0.635 6.526 9.403 1.00 0.00 C ATOM 112 O CYS A 666 1.135 7.137 10.349 1.00 0.00 O ATOM 113 CB CYS A 666 -1.056 7.676 7.973 1.00 0.00 C ATOM 114 SG CYS A 666 -1.352 8.937 6.716 1.00 0.00 S ATOM 0 H CYS A 666 0.037 6.322 6.215 1.00 0.00 H new ATOM 0 HA CYS A 666 1.056 8.102 8.046 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.677 6.807 7.755 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.374 8.061 8.942 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.174 8.423 5.535 1.00 0.00 H new ATOM 119 N GLY A 667 0.268 5.250 9.492 1.00 0.00 N ATOM 120 CA GLY A 667 0.451 4.522 10.733 1.00 0.00 C ATOM 121 C GLY A 667 -0.679 4.759 11.720 1.00 0.00 C ATOM 122 O GLY A 667 -0.684 4.189 12.812 1.00 0.00 O ATOM 0 H GLY A 667 -0.149 4.712 8.733 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.523 3.456 10.518 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.395 4.820 11.189 1.00 0.00 H new ATOM 126 N ARG A 668 -1.638 5.599 11.338 1.00 0.00 N ATOM 127 CA ARG A 668 -2.774 5.906 12.200 1.00 0.00 C ATOM 128 C ARG A 668 -4.014 5.129 11.773 1.00 0.00 C ATOM 129 O ARG A 668 -4.436 4.192 12.450 1.00 0.00 O ATOM 130 CB ARG A 668 -3.064 7.410 12.182 1.00 0.00 C ATOM 131 CG ARG A 668 -3.260 8.007 13.566 1.00 0.00 C ATOM 132 CD ARG A 668 -4.407 7.338 14.307 1.00 0.00 C ATOM 133 NE ARG A 668 -5.377 8.310 14.808 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.536 7.978 15.373 1.00 0.00 C ATOM 135 NH1 ARG A 668 -6.872 6.702 15.512 1.00 0.00 N ATOM 136 NH2 ARG A 668 -7.359 8.924 15.800 1.00 0.00 N ATOM 0 H ARG A 668 -1.650 6.078 10.438 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.516 5.605 13.215 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.241 7.925 11.686 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.959 7.592 11.586 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.341 7.899 14.143 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.457 9.075 13.477 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -4.908 6.636 13.641 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -4.011 6.759 15.141 1.00 0.00 H new ATOM 0 HE ARG A 668 -5.153 9.301 14.720 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -6.241 5.970 15.185 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -7.761 6.453 15.946 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -7.105 9.906 15.696 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -8.247 8.670 16.233 1.00 0.00 H new ATOM 150 N LYS A 669 -4.592 5.526 10.647 1.00 0.00 N ATOM 151 CA LYS A 669 -5.787 4.869 10.128 1.00 0.00 C ATOM 152 C LYS A 669 -5.832 4.930 8.602 1.00 0.00 C ATOM 153 O LYS A 669 -5.420 5.921 7.997 1.00 0.00 O ATOM 154 CB LYS A 669 -7.045 5.516 10.715 1.00 0.00 C ATOM 155 CG LYS A 669 -7.953 4.533 11.437 1.00 0.00 C ATOM 156 CD LYS A 669 -9.414 4.754 11.078 1.00 0.00 C ATOM 157 CE LYS A 669 -10.320 3.777 11.808 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.758 4.031 11.520 1.00 0.00 N ATOM 0 H LYS A 669 -4.254 6.300 10.075 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.750 3.821 10.426 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.749 6.302 11.409 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.606 5.994 9.912 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -7.665 3.514 11.180 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -7.822 4.639 12.514 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.701 5.775 11.329 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -9.547 4.641 10.002 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.066 2.758 11.515 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.146 3.853 12.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -12.342 3.343 12.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -12.008 4.994 11.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -11.930 3.933 10.499 1.00 0.00 H new ATOM 172 N ALA A 670 -6.337 3.864 7.991 1.00 0.00 N ATOM 173 CA ALA A 670 -6.441 3.788 6.538 1.00 0.00 C ATOM 174 C ALA A 670 -7.876 4.058 6.079 1.00 0.00 C ATOM 175 O ALA A 670 -8.621 4.771 6.751 1.00 0.00 O ATOM 176 CB ALA A 670 -5.959 2.427 6.054 1.00 0.00 C ATOM 0 H ALA A 670 -6.682 3.038 8.481 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.805 4.558 6.100 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.040 2.378 4.968 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.919 2.284 6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.573 1.644 6.499 1.00 0.00 H new ATOM 182 N SER A 671 -8.262 3.488 4.937 1.00 0.00 N ATOM 183 CA SER A 671 -9.610 3.673 4.403 1.00 0.00 C ATOM 184 C SER A 671 -9.731 3.061 3.010 1.00 0.00 C ATOM 185 O SER A 671 -10.576 2.198 2.770 1.00 0.00 O ATOM 186 CB SER A 671 -9.967 5.162 4.350 1.00 0.00 C ATOM 187 OG SER A 671 -11.167 5.424 5.056 1.00 0.00 O ATOM 0 H SER A 671 -7.660 2.895 4.365 1.00 0.00 H new ATOM 0 HA SER A 671 -10.308 3.165 5.069 1.00 0.00 H new ATOM 0 HB2 SER A 671 -9.154 5.749 4.777 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.076 5.476 3.312 1.00 0.00 H new ATOM 0 HG SER A 671 -11.372 6.381 5.009 1.00 0.00 H new ATOM 193 N GLU A 672 -8.881 3.517 2.095 1.00 0.00 N ATOM 194 CA GLU A 672 -8.896 3.017 0.726 1.00 0.00 C ATOM 195 C GLU A 672 -8.027 1.769 0.590 1.00 0.00 C ATOM 196 O GLU A 672 -7.101 1.553 1.372 1.00 0.00 O ATOM 197 CB GLU A 672 -8.407 4.099 -0.239 1.00 0.00 C ATOM 198 CG GLU A 672 -9.345 5.289 -0.345 1.00 0.00 C ATOM 199 CD GLU A 672 -8.747 6.435 -1.135 1.00 0.00 C ATOM 200 OE1 GLU A 672 -7.503 6.518 -1.210 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.522 7.251 -1.678 1.00 0.00 O ATOM 0 H GLU A 672 -8.175 4.230 2.277 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.923 2.751 0.475 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.427 4.448 0.086 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.277 3.660 -1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.275 4.973 -0.818 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -9.599 5.637 0.656 1.00 0.00 H new ATOM 208 N THR A 673 -8.341 0.950 -0.409 1.00 0.00 N ATOM 209 CA THR A 673 -7.601 -0.284 -0.654 1.00 0.00 C ATOM 210 C THR A 673 -7.225 -0.409 -2.128 1.00 0.00 C ATOM 211 O THR A 673 -8.018 -0.076 -3.009 1.00 0.00 O ATOM 212 CB THR A 673 -8.429 -1.494 -0.223 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.953 -1.306 1.080 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.642 -2.787 -0.218 1.00 0.00 C ATOM 0 H THR A 673 -9.105 1.119 -1.064 1.00 0.00 H new ATOM 0 HA THR A 673 -6.684 -0.252 -0.065 1.00 0.00 H new ATOM 0 HB THR A 673 -9.226 -1.575 -0.962 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.481 -2.091 1.337 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.289 -3.606 0.097 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.266 -2.988 -1.221 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.804 -2.700 0.473 1.00 0.00 H new ATOM 222 N CYS A 674 -6.014 -0.893 -2.389 1.00 0.00 N ATOM 223 CA CYS A 674 -5.534 -1.064 -3.757 1.00 0.00 C ATOM 224 C CYS A 674 -6.564 -1.794 -4.614 1.00 0.00 C ATOM 225 O CYS A 674 -6.944 -2.926 -4.315 1.00 0.00 O ATOM 226 CB CYS A 674 -4.212 -1.832 -3.765 1.00 0.00 C ATOM 227 SG CYS A 674 -3.429 -1.940 -5.391 1.00 0.00 S ATOM 0 H CYS A 674 -5.347 -1.174 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.374 -0.073 -4.182 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.521 -1.351 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.388 -2.841 -3.391 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.159 -2.177 -5.246 1.00 0.00 H new ATOM 232 N SER A 675 -7.007 -1.143 -5.683 1.00 0.00 N ATOM 233 CA SER A 675 -7.988 -1.738 -6.582 1.00 0.00 C ATOM 234 C SER A 675 -7.331 -2.752 -7.519 1.00 0.00 C ATOM 235 O SER A 675 -8.013 -3.549 -8.161 1.00 0.00 O ATOM 236 CB SER A 675 -8.688 -0.651 -7.399 1.00 0.00 C ATOM 237 OG SER A 675 -7.846 0.476 -7.573 1.00 0.00 O ATOM 0 H SER A 675 -6.704 -0.206 -5.948 1.00 0.00 H new ATOM 0 HA SER A 675 -8.727 -2.260 -5.974 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.973 -1.050 -8.372 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.607 -0.349 -6.897 1.00 0.00 H new ATOM 0 HG SER A 675 -8.315 1.156 -8.100 1.00 0.00 H new ATOM 243 N GLY A 676 -6.002 -2.707 -7.602 1.00 0.00 N ATOM 244 CA GLY A 676 -5.282 -3.618 -8.474 1.00 0.00 C ATOM 245 C GLY A 676 -4.990 -4.960 -7.826 1.00 0.00 C ATOM 246 O GLY A 676 -4.940 -5.980 -8.513 1.00 0.00 O ATOM 0 H GLY A 676 -5.413 -2.057 -7.081 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.864 -3.779 -9.381 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.342 -3.155 -8.776 1.00 0.00 H new ATOM 250 N CYS A 677 -4.791 -4.972 -6.510 1.00 0.00 N ATOM 251 CA CYS A 677 -4.499 -6.218 -5.806 1.00 0.00 C ATOM 252 C CYS A 677 -5.456 -6.453 -4.635 1.00 0.00 C ATOM 253 O CYS A 677 -5.440 -7.521 -4.023 1.00 0.00 O ATOM 254 CB CYS A 677 -3.050 -6.225 -5.313 1.00 0.00 C ATOM 255 SG CYS A 677 -2.693 -5.010 -4.024 1.00 0.00 S ATOM 0 H CYS A 677 -4.826 -4.144 -5.916 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.641 -7.033 -6.516 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.813 -7.219 -4.934 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.390 -6.042 -6.161 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.784 -3.812 -4.520 1.00 0.00 H new ATOM 260 N ASN A 678 -6.292 -5.462 -4.324 1.00 0.00 N ATOM 261 CA ASN A 678 -7.250 -5.584 -3.229 1.00 0.00 C ATOM 262 C ASN A 678 -6.554 -5.925 -1.913 1.00 0.00 C ATOM 263 O ASN A 678 -7.152 -6.528 -1.022 1.00 0.00 O ATOM 264 CB ASN A 678 -8.292 -6.656 -3.556 1.00 0.00 C ATOM 265 CG ASN A 678 -9.357 -6.155 -4.512 1.00 0.00 C ATOM 266 OD1 ASN A 678 -10.538 -6.095 -4.167 1.00 0.00 O ATOM 267 ND2 ASN A 678 -8.945 -5.793 -5.720 1.00 0.00 N ATOM 0 H ASN A 678 -6.324 -4.568 -4.815 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.745 -4.620 -3.112 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.794 -7.522 -3.993 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.765 -6.992 -2.633 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.617 -5.448 -6.406 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -7.957 -5.859 -5.963 1.00 0.00 H new ATOM 274 N THR A 679 -5.286 -5.543 -1.798 1.00 0.00 N ATOM 275 CA THR A 679 -4.512 -5.819 -0.592 1.00 0.00 C ATOM 276 C THR A 679 -4.038 -4.529 0.072 1.00 0.00 C ATOM 277 O THR A 679 -4.421 -4.225 1.202 1.00 0.00 O ATOM 278 CB THR A 679 -3.308 -6.703 -0.925 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.719 -7.866 -1.622 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.537 -7.149 0.298 1.00 0.00 C ATOM 0 H THR A 679 -4.773 -5.042 -2.524 1.00 0.00 H new ATOM 0 HA THR A 679 -5.163 -6.343 0.107 1.00 0.00 H new ATOM 0 HB THR A 679 -2.655 -6.084 -1.540 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.141 -7.608 -2.468 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.697 -7.772 -0.009 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.165 -6.275 0.832 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.193 -7.722 0.953 1.00 0.00 H new ATOM 288 N ALA A 680 -3.201 -3.776 -0.636 1.00 0.00 N ATOM 289 CA ALA A 680 -2.669 -2.519 -0.117 1.00 0.00 C ATOM 290 C ALA A 680 -3.777 -1.634 0.446 1.00 0.00 C ATOM 291 O ALA A 680 -4.871 -1.558 -0.115 1.00 0.00 O ATOM 292 CB ALA A 680 -1.901 -1.783 -1.206 1.00 0.00 C ATOM 0 H ALA A 680 -2.876 -4.015 -1.573 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.987 -2.755 0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.510 -0.848 -0.806 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.075 -2.404 -1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.568 -1.570 -2.041 1.00 0.00 H new ATOM 298 N ARG A 681 -3.487 -0.968 1.559 1.00 0.00 N ATOM 299 CA ARG A 681 -4.459 -0.089 2.200 1.00 0.00 C ATOM 300 C ARG A 681 -3.863 1.291 2.455 1.00 0.00 C ATOM 301 O ARG A 681 -2.687 1.415 2.798 1.00 0.00 O ATOM 302 CB ARG A 681 -4.937 -0.701 3.517 1.00 0.00 C ATOM 303 CG ARG A 681 -6.371 -0.341 3.868 1.00 0.00 C ATOM 304 CD ARG A 681 -7.123 -1.532 4.441 1.00 0.00 C ATOM 305 NE ARG A 681 -8.492 -1.188 4.811 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.235 -1.903 5.652 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.747 -3.006 6.207 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.472 -1.517 5.938 1.00 0.00 N ATOM 0 H ARG A 681 -2.587 -1.020 2.036 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.309 0.023 1.527 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.847 -1.786 3.458 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.280 -0.370 4.322 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.375 0.475 4.591 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.885 0.020 2.977 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.137 -2.338 3.708 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.594 -1.907 5.317 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.904 -0.350 4.401 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.798 -3.309 5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -9.321 -3.550 6.851 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.854 -0.672 5.513 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.041 -2.065 6.583 1.00 0.00 H new ATOM 322 N TYR A 682 -4.679 2.326 2.287 1.00 0.00 N ATOM 323 CA TYR A 682 -4.232 3.697 2.501 1.00 0.00 C ATOM 324 C TYR A 682 -5.382 4.569 2.993 1.00 0.00 C ATOM 325 O TYR A 682 -6.541 4.155 2.980 1.00 0.00 O ATOM 326 CB TYR A 682 -3.652 4.275 1.208 1.00 0.00 C ATOM 327 CG TYR A 682 -2.614 3.386 0.560 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.303 3.368 1.019 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.945 2.566 -0.512 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.351 2.557 0.429 1.00 0.00 C ATOM 331 CE2 TYR A 682 -2.000 1.752 -1.108 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.704 1.752 -0.634 1.00 0.00 C ATOM 333 OH TYR A 682 0.240 0.944 -1.225 1.00 0.00 O ATOM 0 H TYR A 682 -5.655 2.241 2.003 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.454 3.687 3.264 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.463 4.447 0.501 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.204 5.246 1.422 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.023 3.998 1.850 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.958 2.565 -0.886 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.664 2.554 0.799 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.274 1.120 -1.940 1.00 0.00 H new ATOM 0 HH TYR A 682 -0.173 0.441 -1.958 1.00 0.00 H new ATOM 343 N CYS A 683 -5.050 5.781 3.425 1.00 0.00 N ATOM 344 CA CYS A 683 -6.052 6.717 3.921 1.00 0.00 C ATOM 345 C CYS A 683 -6.488 7.697 2.831 1.00 0.00 C ATOM 346 O CYS A 683 -7.512 8.369 2.966 1.00 0.00 O ATOM 347 CB CYS A 683 -5.509 7.488 5.128 1.00 0.00 C ATOM 348 SG CYS A 683 -4.244 8.712 4.716 1.00 0.00 S ATOM 0 H CYS A 683 -4.095 6.138 3.442 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.924 6.138 4.226 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.337 7.992 5.626 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.092 6.777 5.842 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.268 8.632 5.571 1.00 0.00 H new ATOM 353 N GLY A 684 -5.710 7.780 1.755 1.00 0.00 N ATOM 354 CA GLY A 684 -6.043 8.689 0.673 1.00 0.00 C ATOM 355 C GLY A 684 -5.282 8.390 -0.604 1.00 0.00 C ATOM 356 O GLY A 684 -4.487 7.451 -0.658 1.00 0.00 O ATOM 0 H GLY A 684 -4.859 7.236 1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.113 8.632 0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.831 9.711 0.986 1.00 0.00 H new ATOM 360 N SER A 685 -5.530 9.193 -1.635 1.00 0.00 N ATOM 361 CA SER A 685 -4.872 9.016 -2.925 1.00 0.00 C ATOM 362 C SER A 685 -3.380 9.337 -2.836 1.00 0.00 C ATOM 363 O SER A 685 -2.554 8.644 -3.430 1.00 0.00 O ATOM 364 CB SER A 685 -5.533 9.903 -3.982 1.00 0.00 C ATOM 365 OG SER A 685 -6.402 9.148 -4.809 1.00 0.00 O ATOM 0 H SER A 685 -6.184 9.975 -1.601 1.00 0.00 H new ATOM 0 HA SER A 685 -4.979 7.970 -3.214 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.092 10.701 -3.494 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.766 10.379 -4.593 1.00 0.00 H new ATOM 0 HG SER A 685 -6.814 9.737 -5.475 1.00 0.00 H new ATOM 371 N PHE A 686 -3.043 10.390 -2.099 1.00 0.00 N ATOM 372 CA PHE A 686 -1.650 10.797 -1.947 1.00 0.00 C ATOM 373 C PHE A 686 -0.830 9.687 -1.297 1.00 0.00 C ATOM 374 O PHE A 686 0.261 9.356 -1.761 1.00 0.00 O ATOM 375 CB PHE A 686 -1.554 12.079 -1.116 1.00 0.00 C ATOM 376 CG PHE A 686 -2.107 11.944 0.275 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.464 12.092 0.513 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.268 11.673 1.345 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.975 11.970 1.792 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.773 11.551 2.626 1.00 0.00 C ATOM 381 CZ PHE A 686 -3.128 11.700 2.849 1.00 0.00 C ATOM 0 H PHE A 686 -3.712 10.975 -1.599 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.243 10.991 -2.939 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.509 12.383 -1.053 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.087 12.877 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.130 12.305 -0.310 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.208 11.556 1.176 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -5.035 12.086 1.964 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -1.109 11.340 3.451 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.525 11.605 3.849 1.00 0.00 H new ATOM 391 N CYS A 687 -1.362 9.117 -0.222 1.00 0.00 N ATOM 392 CA CYS A 687 -0.679 8.043 0.490 1.00 0.00 C ATOM 393 C CYS A 687 -0.466 6.839 -0.418 1.00 0.00 C ATOM 394 O CYS A 687 0.581 6.193 -0.373 1.00 0.00 O ATOM 395 CB CYS A 687 -1.474 7.631 1.727 1.00 0.00 C ATOM 396 SG CYS A 687 -1.032 8.547 3.219 1.00 0.00 S ATOM 0 H CYS A 687 -2.264 9.380 0.176 1.00 0.00 H new ATOM 0 HA CYS A 687 0.296 8.415 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.536 7.771 1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.321 6.567 1.907 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.524 9.748 3.152 1.00 0.00 H new ATOM 401 N GLN A 688 -1.460 6.547 -1.249 1.00 0.00 N ATOM 402 CA GLN A 688 -1.372 5.426 -2.175 1.00 0.00 C ATOM 403 C GLN A 688 -0.328 5.705 -3.250 1.00 0.00 C ATOM 404 O GLN A 688 0.371 4.799 -3.701 1.00 0.00 O ATOM 405 CB GLN A 688 -2.733 5.161 -2.821 1.00 0.00 C ATOM 406 CG GLN A 688 -2.794 3.853 -3.595 1.00 0.00 C ATOM 407 CD GLN A 688 -3.369 4.022 -4.987 1.00 0.00 C ATOM 408 OE1 GLN A 688 -3.374 5.123 -5.540 1.00 0.00 O ATOM 409 NE2 GLN A 688 -3.857 2.931 -5.563 1.00 0.00 N ATOM 0 H GLN A 688 -2.334 7.070 -1.300 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.071 4.540 -1.616 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.499 5.151 -2.045 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.973 5.984 -3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.791 3.433 -3.669 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.400 3.136 -3.041 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.833 2.039 -5.069 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -4.256 2.984 -6.500 1.00 0.00 H new ATOM 418 N HIS A 689 -0.227 6.970 -3.652 1.00 0.00 N ATOM 419 CA HIS A 689 0.735 7.374 -4.673 1.00 0.00 C ATOM 420 C HIS A 689 2.158 7.337 -4.123 1.00 0.00 C ATOM 421 O HIS A 689 3.090 6.928 -4.815 1.00 0.00 O ATOM 422 CB HIS A 689 0.407 8.778 -5.183 1.00 0.00 C ATOM 423 CG HIS A 689 -0.421 8.782 -6.430 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.683 8.228 -6.498 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.165 9.279 -7.663 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.164 8.382 -7.719 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.263 9.017 -8.445 1.00 0.00 N ATOM 0 H HIS A 689 -0.799 7.731 -3.287 1.00 0.00 H new ATOM 0 HA HIS A 689 0.668 6.670 -5.502 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.123 9.325 -4.403 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.337 9.314 -5.372 1.00 0.00 H new ATOM 0 HD2 HIS A 689 0.736 9.787 -7.974 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.130 8.045 -8.064 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -1.366 9.272 -9.427 1.00 0.00 H new ATOM 436 N LYS A 690 2.317 7.765 -2.875 1.00 0.00 N ATOM 437 CA LYS A 690 3.628 7.776 -2.233 1.00 0.00 C ATOM 438 C LYS A 690 4.156 6.356 -2.065 1.00 0.00 C ATOM 439 O LYS A 690 5.335 6.088 -2.301 1.00 0.00 O ATOM 440 CB LYS A 690 3.548 8.469 -0.872 1.00 0.00 C ATOM 441 CG LYS A 690 3.729 9.977 -0.945 1.00 0.00 C ATOM 442 CD LYS A 690 5.190 10.355 -1.122 1.00 0.00 C ATOM 443 CE LYS A 690 5.430 11.820 -0.798 1.00 0.00 C ATOM 444 NZ LYS A 690 6.864 12.098 -0.509 1.00 0.00 N ATOM 0 H LYS A 690 1.556 8.108 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 690 4.316 8.330 -2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.582 8.249 -0.418 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.311 8.051 -0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.146 10.375 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.341 10.435 -0.035 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.809 9.732 -0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.497 10.153 -2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 690 5.103 12.435 -1.636 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.825 12.105 0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 6.985 13.108 -0.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 7.170 11.530 0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 7.440 11.850 -1.339 1.00 0.00 H new ATOM 458 N ASP A 691 3.274 5.451 -1.661 1.00 0.00 N ATOM 459 CA ASP A 691 3.643 4.055 -1.463 1.00 0.00 C ATOM 460 C ASP A 691 3.521 3.267 -2.766 1.00 0.00 C ATOM 461 O ASP A 691 4.074 2.175 -2.895 1.00 0.00 O ATOM 462 CB ASP A 691 2.762 3.419 -0.386 1.00 0.00 C ATOM 463 CG ASP A 691 3.079 3.943 1.001 1.00 0.00 C ATOM 464 OD1 ASP A 691 2.983 5.171 1.210 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.423 3.124 1.880 1.00 0.00 O ATOM 0 H ASP A 691 2.295 5.659 -1.463 1.00 0.00 H new ATOM 0 HA ASP A 691 4.683 4.025 -1.137 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.714 3.614 -0.615 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.896 2.337 -0.403 1.00 0.00 H new ATOM 470 N TRP A 692 2.781 3.820 -3.726 1.00 0.00 N ATOM 471 CA TRP A 692 2.568 3.171 -5.015 1.00 0.00 C ATOM 472 C TRP A 692 3.890 2.772 -5.671 1.00 0.00 C ATOM 473 O TRP A 692 4.020 1.658 -6.178 1.00 0.00 O ATOM 474 CB TRP A 692 1.761 4.107 -5.929 1.00 0.00 C ATOM 475 CG TRP A 692 2.054 3.963 -7.394 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.346 4.972 -8.263 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.081 2.753 -8.160 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.554 4.470 -9.522 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.398 3.109 -9.488 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.870 1.406 -7.857 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.507 2.164 -10.505 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.979 0.470 -8.868 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.294 0.852 -10.179 1.00 0.00 C ATOM 0 H TRP A 692 2.316 4.723 -3.632 1.00 0.00 H new ATOM 0 HA TRP A 692 2.005 2.252 -4.853 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.699 3.924 -5.766 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.956 5.138 -5.633 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.405 6.017 -7.998 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.787 5.020 -10.349 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.626 1.101 -6.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.751 2.456 -11.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.819 -0.574 -8.644 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.370 0.096 -10.947 1.00 0.00 H new ATOM 494 N GLU A 693 4.869 3.673 -5.669 1.00 0.00 N ATOM 495 CA GLU A 693 6.162 3.370 -6.278 1.00 0.00 C ATOM 496 C GLU A 693 6.762 2.110 -5.662 1.00 0.00 C ATOM 497 O GLU A 693 7.193 1.203 -6.372 1.00 0.00 O ATOM 498 CB GLU A 693 7.122 4.550 -6.102 1.00 0.00 C ATOM 499 CG GLU A 693 7.205 5.453 -7.323 1.00 0.00 C ATOM 500 CD GLU A 693 8.470 5.230 -8.127 1.00 0.00 C ATOM 501 OE1 GLU A 693 9.519 4.939 -7.515 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.413 5.348 -9.370 1.00 0.00 O ATOM 0 H GLU A 693 4.795 4.604 -5.260 1.00 0.00 H new ATOM 0 HA GLU A 693 6.008 3.197 -7.343 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.804 5.142 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 693 8.117 4.168 -5.875 1.00 0.00 H new ATOM 0 HG2 GLU A 693 6.338 5.277 -7.960 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.160 6.494 -7.004 1.00 0.00 H new ATOM 509 N LYS A 694 6.749 2.043 -4.336 1.00 0.00 N ATOM 510 CA LYS A 694 7.255 0.877 -3.623 1.00 0.00 C ATOM 511 C LYS A 694 6.313 -0.306 -3.815 1.00 0.00 C ATOM 512 O LYS A 694 6.743 -1.456 -3.887 1.00 0.00 O ATOM 513 CB LYS A 694 7.410 1.189 -2.133 1.00 0.00 C ATOM 514 CG LYS A 694 8.801 1.672 -1.755 1.00 0.00 C ATOM 515 CD LYS A 694 9.214 1.164 -0.382 1.00 0.00 C ATOM 516 CE LYS A 694 10.212 2.100 0.279 1.00 0.00 C ATOM 517 NZ LYS A 694 11.615 1.630 0.103 1.00 0.00 N ATOM 0 H LYS A 694 6.393 2.784 -3.732 1.00 0.00 H new ATOM 0 HA LYS A 694 8.233 0.619 -4.029 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.681 1.949 -1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.176 0.294 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.520 1.333 -2.501 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.823 2.762 -1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.332 1.064 0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 694 9.652 0.171 -0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 694 10.108 3.099 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 694 9.986 2.179 1.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 12.265 2.295 0.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 11.721 0.687 0.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 11.839 1.579 -0.911 1.00 0.00 H new ATOM 531 N HIS A 695 5.021 -0.006 -3.868 1.00 0.00 N ATOM 532 CA HIS A 695 3.989 -1.024 -4.021 1.00 0.00 C ATOM 533 C HIS A 695 4.157 -1.841 -5.299 1.00 0.00 C ATOM 534 O HIS A 695 3.794 -3.016 -5.338 1.00 0.00 O ATOM 535 CB HIS A 695 2.608 -0.370 -4.004 1.00 0.00 C ATOM 536 CG HIS A 695 1.490 -1.344 -3.813 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.574 -2.463 -3.015 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.240 -1.351 -4.338 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.399 -3.103 -3.079 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.446 -2.468 -3.869 1.00 0.00 N ATOM 0 H HIS A 695 4.660 0.946 -3.806 1.00 0.00 H new ATOM 0 HA HIS A 695 4.089 -1.712 -3.181 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.575 0.370 -3.205 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.457 0.166 -4.941 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.387 -2.753 -2.471 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.160 -0.608 -5.013 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.173 -4.019 -2.553 1.00 0.00 H new ATOM 548 N HIS A 696 4.694 -1.223 -6.349 1.00 0.00 N ATOM 549 CA HIS A 696 4.880 -1.923 -7.619 1.00 0.00 C ATOM 550 C HIS A 696 5.887 -3.065 -7.496 1.00 0.00 C ATOM 551 O HIS A 696 6.018 -3.883 -8.407 1.00 0.00 O ATOM 552 CB HIS A 696 5.302 -0.947 -8.728 1.00 0.00 C ATOM 553 CG HIS A 696 6.689 -0.385 -8.593 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.016 0.894 -8.999 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.840 -0.930 -8.124 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.302 1.108 -8.788 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.824 0.018 -8.258 1.00 0.00 N ATOM 0 H HIS A 696 5.005 -0.251 -6.347 1.00 0.00 H new ATOM 0 HA HIS A 696 3.919 -2.360 -7.890 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.226 -1.458 -9.688 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.593 -0.120 -8.751 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.960 -1.925 -7.720 1.00 0.00 H new ATOM 0 HE1 HIS A 696 8.836 2.020 -9.011 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.801 -0.101 -7.991 1.00 0.00 H new ATOM 566 N HIS A 697 6.589 -3.131 -6.366 1.00 0.00 N ATOM 567 CA HIS A 697 7.564 -4.190 -6.139 1.00 0.00 C ATOM 568 C HIS A 697 6.867 -5.513 -5.837 1.00 0.00 C ATOM 569 O HIS A 697 7.400 -6.586 -6.123 1.00 0.00 O ATOM 570 CB HIS A 697 8.498 -3.819 -4.985 1.00 0.00 C ATOM 571 CG HIS A 697 9.647 -2.954 -5.399 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.943 -3.417 -5.490 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.691 -1.646 -5.748 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.734 -2.432 -5.877 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.000 -1.347 -6.040 1.00 0.00 N ATOM 0 H HIS A 697 6.500 -2.466 -5.598 1.00 0.00 H new ATOM 0 HA HIS A 697 8.153 -4.306 -7.049 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.924 -3.303 -4.216 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.886 -4.733 -4.534 1.00 0.00 H new ATOM 0 HD2 HIS A 697 8.854 -0.965 -5.789 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.800 -2.503 -6.033 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.348 -0.435 -6.335 1.00 0.00 H new ATOM 584 N ILE A 698 5.675 -5.432 -5.250 1.00 0.00 N ATOM 585 CA ILE A 698 4.912 -6.626 -4.903 1.00 0.00 C ATOM 586 C ILE A 698 3.540 -6.644 -5.577 1.00 0.00 C ATOM 587 O ILE A 698 2.765 -7.581 -5.387 1.00 0.00 O ATOM 588 CB ILE A 698 4.715 -6.740 -3.378 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.948 -5.527 -2.845 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.057 -6.874 -2.677 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.791 -5.893 -1.942 1.00 0.00 C ATOM 0 H ILE A 698 5.218 -4.553 -5.006 1.00 0.00 H new ATOM 0 HA ILE A 698 5.494 -7.475 -5.262 1.00 0.00 H new ATOM 0 HB ILE A 698 4.129 -7.635 -3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.637 -4.884 -2.297 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.572 -4.947 -3.687 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.899 -6.953 -1.601 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.567 -7.768 -3.036 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.668 -5.997 -2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.294 -4.985 -1.602 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.081 -6.511 -2.492 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.163 -6.447 -1.080 1.00 0.00 H new ATOM 603 N CYS A 699 3.238 -5.611 -6.359 1.00 0.00 N ATOM 604 CA CYS A 699 1.954 -5.527 -7.047 1.00 0.00 C ATOM 605 C CYS A 699 2.105 -5.840 -8.531 1.00 0.00 C ATOM 606 O CYS A 699 3.208 -5.796 -9.076 1.00 0.00 O ATOM 607 CB CYS A 699 1.344 -4.135 -6.867 1.00 0.00 C ATOM 608 SG CYS A 699 -0.443 -4.070 -7.138 1.00 0.00 S ATOM 0 H CYS A 699 3.863 -4.823 -6.531 1.00 0.00 H new ATOM 0 HA CYS A 699 1.288 -6.269 -6.606 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.561 -3.783 -5.858 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.830 -3.445 -7.557 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.061 -4.340 -6.026 1.00 0.00 H new