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 663 CYS SG : rot 151:sc= -0.2 USER MOD Set 1.2: A 665 ASN : amide:sc= 0.0988 X(o=4.4,f=4.1) USER MOD Set 1.3: A 666 CYS SG : rot 67:sc= 1.53 USER MOD Set 1.4: A 683 CYS SG : rot -133:sc= 0.987 USER MOD Set 1.5: A 687 CYS SG : rot 66:sc= 2.01 USER MOD Set 2.1: A 674 CYS SG : rot 159:sc= 1.66 USER MOD Set 2.2: A 677 CYS SG : rot -68:sc= 1.07 USER MOD Set 2.3: A 695 HIS : no HE2:sc= -2.69! K(o=0.089!,f=-3.7) USER MOD Set 2.4: A 699 CYS SG : rot 81:sc= 0.0529 USER MOD Single : A 662 SER OG : rot -69:sc= 0.98 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc= 0 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= -0.25 X(o=-0.25,f=0) USER MOD Single : A 679 THR OG1 : rot 81:sc= 0.193 USER MOD Single : A 682 TYR OH : rot 180:sc= -1.22 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.356 X(o=-0.36,f=-0.063) USER MOD Single : A 689 HIS : no HD1:sc= -0.016 X(o=-0.016,f=-0.21) 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 Single : A 696 HIS :FLIP no HD1:sc= -4.7! C(o=-5.9!,f=-4.7!) USER MOD Single : A 697 HIS : no HD1:sc= -0.275 X(o=-0.28,f=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.619 -0.120 9.638 1.00 0.00 N ATOM 51 CA SER A 662 -3.993 1.198 9.646 1.00 0.00 C ATOM 52 C SER A 662 -3.377 1.514 8.287 1.00 0.00 C ATOM 53 O SER A 662 -3.202 0.622 7.455 1.00 0.00 O ATOM 54 CB SER A 662 -2.919 1.269 10.734 1.00 0.00 C ATOM 55 OG SER A 662 -3.474 1.683 11.971 1.00 0.00 O ATOM 0 HA SER A 662 -4.764 1.939 9.858 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.450 0.292 10.851 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.136 1.965 10.432 1.00 0.00 H new ATOM 0 HG SER A 662 -3.738 2.625 11.912 1.00 0.00 H new ATOM 61 N CYS A 663 -3.051 2.783 8.062 1.00 0.00 N ATOM 62 CA CYS A 663 -2.456 3.207 6.800 1.00 0.00 C ATOM 63 C CYS A 663 -1.016 2.717 6.684 1.00 0.00 C ATOM 64 O CYS A 663 -0.210 2.902 7.597 1.00 0.00 O ATOM 65 CB CYS A 663 -2.496 4.732 6.685 1.00 0.00 C ATOM 66 SG CYS A 663 -2.091 5.366 5.040 1.00 0.00 S ATOM 0 H CYS A 663 -3.189 3.535 8.737 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.036 2.769 5.988 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.492 5.079 6.960 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.799 5.157 7.407 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.711 6.492 4.844 1.00 0.00 H new ATOM 71 N TRP A 664 -0.705 2.081 5.560 1.00 0.00 N ATOM 72 CA TRP A 664 0.633 1.550 5.319 1.00 0.00 C ATOM 73 C TRP A 664 1.706 2.630 5.459 1.00 0.00 C ATOM 74 O TRP A 664 2.882 2.319 5.648 1.00 0.00 O ATOM 75 CB TRP A 664 0.708 0.919 3.927 1.00 0.00 C ATOM 76 CG TRP A 664 -0.079 -0.349 3.811 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.249 -0.647 4.447 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.246 -1.494 3.012 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.673 -1.904 4.095 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.773 -2.446 3.214 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.296 -1.805 2.145 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.768 -3.687 2.581 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.300 -3.036 1.518 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.274 -3.964 1.738 1.00 0.00 C ATOM 0 H TRP A 664 -1.364 1.920 4.798 1.00 0.00 H new ATOM 0 HA TRP A 664 0.825 0.788 6.075 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.342 1.635 3.191 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.751 0.715 3.683 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.767 0.011 5.129 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.520 -2.361 4.434 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.091 -1.096 1.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.558 -4.404 2.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.108 -3.287 0.847 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.306 -4.918 1.232 1.00 0.00 H new ATOM 95 N ASN A 665 1.306 3.896 5.360 1.00 0.00 N ATOM 96 CA ASN A 665 2.244 5.008 5.470 1.00 0.00 C ATOM 97 C ASN A 665 2.006 5.799 6.757 1.00 0.00 C ATOM 98 O ASN A 665 2.892 5.909 7.605 1.00 0.00 O ATOM 99 CB ASN A 665 2.112 5.922 4.247 1.00 0.00 C ATOM 100 CG ASN A 665 2.787 7.269 4.437 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.013 7.368 4.434 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.982 8.312 4.602 1.00 0.00 N ATOM 0 H ASN A 665 0.338 4.176 5.204 1.00 0.00 H new ATOM 0 HA ASN A 665 3.256 4.606 5.506 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.545 5.424 3.380 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.055 6.079 4.030 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.375 9.244 4.733 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.970 8.181 4.597 1.00 0.00 H new ATOM 109 N CYS A 666 0.819 6.383 6.871 1.00 0.00 N ATOM 110 CA CYS A 666 0.474 7.207 8.026 1.00 0.00 C ATOM 111 C CYS A 666 0.693 6.490 9.354 1.00 0.00 C ATOM 112 O CYS A 666 1.200 7.088 10.304 1.00 0.00 O ATOM 113 CB CYS A 666 -0.973 7.687 7.930 1.00 0.00 C ATOM 114 SG CYS A 666 -1.247 8.923 6.642 1.00 0.00 S ATOM 0 H CYS A 666 0.077 6.302 6.176 1.00 0.00 H new ATOM 0 HA CYS A 666 1.148 8.063 8.006 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.619 6.829 7.741 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.272 8.105 8.891 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.079 8.377 5.474 1.00 0.00 H new ATOM 119 N GLY A 667 0.311 5.218 9.434 1.00 0.00 N ATOM 120 CA GLY A 667 0.483 4.481 10.672 1.00 0.00 C ATOM 121 C GLY A 667 -0.636 4.736 11.666 1.00 0.00 C ATOM 122 O GLY A 667 -0.650 4.158 12.752 1.00 0.00 O ATOM 0 H GLY A 667 -0.111 4.689 8.671 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.532 3.415 10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.435 4.757 11.125 1.00 0.00 H new ATOM 126 N ARG A 668 -1.576 5.604 11.297 1.00 0.00 N ATOM 127 CA ARG A 668 -2.700 5.930 12.168 1.00 0.00 C ATOM 128 C ARG A 668 -3.948 5.151 11.767 1.00 0.00 C ATOM 129 O ARG A 668 -4.391 4.255 12.486 1.00 0.00 O ATOM 130 CB ARG A 668 -2.984 7.433 12.129 1.00 0.00 C ATOM 131 CG ARG A 668 -3.379 8.012 13.479 1.00 0.00 C ATOM 132 CD ARG A 668 -4.741 8.687 13.425 1.00 0.00 C ATOM 133 NE ARG A 668 -5.760 7.921 14.142 1.00 0.00 N ATOM 134 CZ ARG A 668 -5.899 7.929 15.465 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.088 8.659 16.221 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.852 7.206 16.035 1.00 0.00 N ATOM 0 H ARG A 668 -1.580 6.093 10.402 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.432 5.645 13.185 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.098 7.953 11.765 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.783 7.625 11.413 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.396 7.217 14.225 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.628 8.734 13.799 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -4.668 9.686 13.856 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.044 8.810 12.385 1.00 0.00 H new ATOM 0 HE ARG A 668 -6.402 7.347 13.595 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -4.353 9.218 15.788 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -5.200 8.661 17.235 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -7.479 6.644 15.459 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -6.959 7.212 17.049 1.00 0.00 H new ATOM 150 N LYS A 669 -4.510 5.501 10.619 1.00 0.00 N ATOM 151 CA LYS A 669 -5.711 4.838 10.119 1.00 0.00 C ATOM 152 C LYS A 669 -5.784 4.909 8.597 1.00 0.00 C ATOM 153 O LYS A 669 -5.390 5.906 7.991 1.00 0.00 O ATOM 154 CB LYS A 669 -6.961 5.472 10.732 1.00 0.00 C ATOM 155 CG LYS A 669 -8.239 4.704 10.440 1.00 0.00 C ATOM 156 CD LYS A 669 -8.205 3.309 11.047 1.00 0.00 C ATOM 157 CE LYS A 669 -9.409 3.055 11.939 1.00 0.00 C ATOM 158 NZ LYS A 669 -9.943 1.675 11.775 1.00 0.00 N ATOM 0 H LYS A 669 -4.155 6.241 10.014 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.662 3.789 10.411 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.829 5.544 11.812 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.064 6.489 10.355 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.093 5.253 10.836 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.381 4.629 9.362 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.179 2.566 10.250 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.290 3.187 11.627 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.129 3.214 12.980 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.192 3.777 11.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -10.763 1.543 12.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.235 1.531 10.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -9.205 0.985 12.022 1.00 0.00 H new ATOM 172 N ALA A 670 -6.292 3.842 7.987 1.00 0.00 N ATOM 173 CA ALA A 670 -6.420 3.777 6.535 1.00 0.00 C ATOM 174 C ALA A 670 -7.863 4.040 6.100 1.00 0.00 C ATOM 175 O ALA A 670 -8.600 4.752 6.782 1.00 0.00 O ATOM 176 CB ALA A 670 -5.938 2.422 6.033 1.00 0.00 C ATOM 0 H ALA A 670 -6.622 3.010 8.476 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.797 4.555 6.094 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.036 2.380 4.948 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.893 2.283 6.308 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.540 1.632 6.483 1.00 0.00 H new ATOM 182 N SER A 671 -8.266 3.465 4.965 1.00 0.00 N ATOM 183 CA SER A 671 -9.621 3.643 4.451 1.00 0.00 C ATOM 184 C SER A 671 -9.751 3.054 3.049 1.00 0.00 C ATOM 185 O SER A 671 -10.598 2.194 2.800 1.00 0.00 O ATOM 186 CB SER A 671 -9.998 5.127 4.426 1.00 0.00 C ATOM 187 OG SER A 671 -11.123 5.355 3.595 1.00 0.00 O ATOM 0 H SER A 671 -7.671 2.872 4.386 1.00 0.00 H new ATOM 0 HA SER A 671 -10.303 3.116 5.118 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.215 5.467 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 671 -9.152 5.714 4.067 1.00 0.00 H new ATOM 0 HG SER A 671 -11.344 6.310 3.598 1.00 0.00 H new ATOM 193 N GLU A 672 -8.907 3.524 2.136 1.00 0.00 N ATOM 194 CA GLU A 672 -8.930 3.045 0.758 1.00 0.00 C ATOM 195 C GLU A 672 -8.062 1.801 0.599 1.00 0.00 C ATOM 196 O GLU A 672 -7.130 1.577 1.371 1.00 0.00 O ATOM 197 CB GLU A 672 -8.447 4.142 -0.193 1.00 0.00 C ATOM 198 CG GLU A 672 -9.384 5.337 -0.267 1.00 0.00 C ATOM 199 CD GLU A 672 -9.059 6.261 -1.425 1.00 0.00 C ATOM 200 OE1 GLU A 672 -7.941 6.820 -1.443 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.921 6.427 -2.313 1.00 0.00 O ATOM 0 H GLU A 672 -8.200 4.235 2.325 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.958 2.783 0.508 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.462 4.482 0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.329 3.720 -1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.410 4.984 -0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -9.328 5.897 0.667 1.00 0.00 H new ATOM 208 N THR A 673 -8.382 0.992 -0.406 1.00 0.00 N ATOM 209 CA THR A 673 -7.641 -0.238 -0.668 1.00 0.00 C ATOM 210 C THR A 673 -7.258 -0.345 -2.141 1.00 0.00 C ATOM 211 O THR A 673 -8.045 0.000 -3.023 1.00 0.00 O ATOM 212 CB THR A 673 -8.471 -1.456 -0.256 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.897 -1.340 1.089 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.721 -2.763 -0.390 1.00 0.00 C ATOM 0 H THR A 673 -9.151 1.166 -1.054 1.00 0.00 H new ATOM 0 HA THR A 673 -6.726 -0.211 -0.076 1.00 0.00 H new ATOM 0 HB THR A 673 -9.321 -1.472 -0.939 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.427 -2.127 1.333 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.366 -3.586 -0.082 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.421 -2.906 -1.428 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.834 -2.740 0.244 1.00 0.00 H new ATOM 222 N CYS A 674 -6.045 -0.828 -2.399 1.00 0.00 N ATOM 223 CA CYS A 674 -5.554 -0.985 -3.766 1.00 0.00 C ATOM 224 C CYS A 674 -6.577 -1.705 -4.641 1.00 0.00 C ATOM 225 O CYS A 674 -6.970 -2.834 -4.351 1.00 0.00 O ATOM 226 CB CYS A 674 -4.232 -1.755 -3.770 1.00 0.00 C ATOM 227 SG CYS A 674 -3.423 -1.828 -5.386 1.00 0.00 S ATOM 0 H CYS A 674 -5.383 -1.118 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.391 0.010 -4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.552 -1.291 -3.056 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.415 -2.771 -3.421 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.160 -2.092 -5.227 1.00 0.00 H new ATOM 232 N SER A 675 -6.996 -1.046 -5.714 1.00 0.00 N ATOM 233 CA SER A 675 -7.966 -1.629 -6.632 1.00 0.00 C ATOM 234 C SER A 675 -7.301 -2.640 -7.566 1.00 0.00 C ATOM 235 O SER A 675 -7.979 -3.428 -8.225 1.00 0.00 O ATOM 236 CB SER A 675 -8.647 -0.531 -7.451 1.00 0.00 C ATOM 237 OG SER A 675 -10.023 -0.812 -7.639 1.00 0.00 O ATOM 0 H SER A 675 -6.680 -0.110 -5.969 1.00 0.00 H new ATOM 0 HA SER A 675 -8.717 -2.152 -6.040 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.535 0.427 -6.944 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.156 -0.439 -8.420 1.00 0.00 H new ATOM 0 HG SER A 675 -10.435 -0.094 -8.164 1.00 0.00 H new ATOM 243 N GLY A 676 -5.971 -2.603 -7.627 1.00 0.00 N ATOM 244 CA GLY A 676 -5.242 -3.512 -8.493 1.00 0.00 C ATOM 245 C GLY A 676 -4.961 -4.857 -7.847 1.00 0.00 C ATOM 246 O GLY A 676 -4.894 -5.873 -8.539 1.00 0.00 O ATOM 0 H GLY A 676 -5.387 -1.960 -7.092 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.813 -3.668 -9.408 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.298 -3.050 -8.781 1.00 0.00 H new ATOM 250 N CYS A 677 -4.790 -4.876 -6.528 1.00 0.00 N ATOM 251 CA CYS A 677 -4.510 -6.126 -5.825 1.00 0.00 C ATOM 252 C CYS A 677 -5.485 -6.364 -4.669 1.00 0.00 C ATOM 253 O CYS A 677 -5.482 -7.437 -4.065 1.00 0.00 O ATOM 254 CB CYS A 677 -3.069 -6.139 -5.309 1.00 0.00 C ATOM 255 SG CYS A 677 -2.724 -4.910 -4.030 1.00 0.00 S ATOM 0 H CYS A 677 -4.839 -4.051 -5.930 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.642 -6.937 -6.541 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.846 -7.130 -4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.394 -5.972 -6.148 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.787 -3.718 -4.545 1.00 0.00 H new ATOM 260 N ASN A 678 -6.321 -5.373 -4.364 1.00 0.00 N ATOM 261 CA ASN A 678 -7.295 -5.499 -3.282 1.00 0.00 C ATOM 262 C ASN A 678 -6.617 -5.854 -1.959 1.00 0.00 C ATOM 263 O ASN A 678 -7.234 -6.457 -1.081 1.00 0.00 O ATOM 264 CB ASN A 678 -8.337 -6.562 -3.632 1.00 0.00 C ATOM 265 CG ASN A 678 -9.386 -6.048 -4.599 1.00 0.00 C ATOM 266 OD1 ASN A 678 -10.565 -5.948 -4.259 1.00 0.00 O ATOM 267 ND2 ASN A 678 -8.960 -5.717 -5.812 1.00 0.00 N ATOM 0 H ASN A 678 -6.343 -4.476 -4.850 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.787 -4.534 -3.163 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.837 -7.427 -4.069 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.825 -6.903 -2.719 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.619 -5.364 -6.505 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -7.973 -5.816 -6.051 1.00 0.00 H new ATOM 274 N THR A 679 -5.348 -5.484 -1.826 1.00 0.00 N ATOM 275 CA THR A 679 -4.593 -5.774 -0.611 1.00 0.00 C ATOM 276 C THR A 679 -4.124 -4.491 0.069 1.00 0.00 C ATOM 277 O THR A 679 -4.514 -4.198 1.199 1.00 0.00 O ATOM 278 CB THR A 679 -3.388 -6.659 -0.936 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.756 -7.700 -1.823 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.766 -7.296 0.288 1.00 0.00 C ATOM 0 H THR A 679 -4.821 -4.984 -2.542 1.00 0.00 H new ATOM 0 HA THR A 679 -5.255 -6.302 0.075 1.00 0.00 H new ATOM 0 HB THR A 679 -2.654 -5.993 -1.391 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.778 -7.356 -2.740 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.917 -7.910 -0.013 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.426 -6.517 0.971 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.506 -7.920 0.789 1.00 0.00 H new ATOM 288 N ALA A 680 -3.283 -3.732 -0.626 1.00 0.00 N ATOM 289 CA ALA A 680 -2.754 -2.480 -0.093 1.00 0.00 C ATOM 290 C ALA A 680 -3.866 -1.606 0.482 1.00 0.00 C ATOM 291 O ALA A 680 -4.958 -1.527 -0.078 1.00 0.00 O ATOM 292 CB ALA A 680 -1.991 -1.727 -1.174 1.00 0.00 C ATOM 0 H ALA A 680 -2.952 -3.963 -1.563 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.069 -2.724 0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.602 -0.795 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.163 -2.340 -1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.661 -1.505 -2.005 1.00 0.00 H new ATOM 298 N ARG A 681 -3.577 -0.953 1.604 1.00 0.00 N ATOM 299 CA ARG A 681 -4.552 -0.086 2.256 1.00 0.00 C ATOM 300 C ARG A 681 -3.950 1.287 2.546 1.00 0.00 C ATOM 301 O ARG A 681 -2.779 1.397 2.908 1.00 0.00 O ATOM 302 CB ARG A 681 -5.043 -0.725 3.557 1.00 0.00 C ATOM 303 CG ARG A 681 -6.462 -0.330 3.933 1.00 0.00 C ATOM 304 CD ARG A 681 -7.313 -1.546 4.263 1.00 0.00 C ATOM 305 NE ARG A 681 -8.719 -1.196 4.448 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.208 -0.649 5.559 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.408 -0.389 6.586 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.499 -0.361 5.644 1.00 0.00 N ATOM 0 H ARG A 681 -2.676 -1.008 2.080 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.397 0.043 1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.990 -1.810 3.462 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.370 -0.443 4.367 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.438 0.342 4.791 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.917 0.221 3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.224 -2.279 3.461 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.935 -2.018 5.170 1.00 0.00 H new ATOM 0 HE ARG A 681 -9.365 -1.382 3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.414 -0.608 6.526 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -8.788 0.030 7.435 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -11.118 -0.558 4.858 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -10.873 0.058 6.495 1.00 0.00 H new ATOM 322 N TYR A 682 -4.756 2.332 2.384 1.00 0.00 N ATOM 323 CA TYR A 682 -4.300 3.696 2.629 1.00 0.00 C ATOM 324 C TYR A 682 -5.450 4.576 3.110 1.00 0.00 C ATOM 325 O TYR A 682 -6.607 4.161 3.109 1.00 0.00 O ATOM 326 CB TYR A 682 -3.680 4.280 1.360 1.00 0.00 C ATOM 327 CG TYR A 682 -2.494 3.492 0.853 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.213 3.740 1.334 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.655 2.494 -0.099 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.127 3.017 0.876 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.574 1.767 -0.562 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.314 2.032 -0.072 1.00 0.00 C ATOM 333 OH TYR A 682 0.764 1.309 -0.528 1.00 0.00 O ATOM 0 H TYR A 682 -5.728 2.260 2.084 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.542 3.669 3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.440 4.321 0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.368 5.306 1.556 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.064 4.509 2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.641 2.282 -0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.862 3.222 1.258 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.717 0.995 -1.304 1.00 0.00 H new ATOM 0 HH TYR A 682 0.462 0.654 -1.192 1.00 0.00 H new ATOM 343 N CYS A 683 -5.116 5.795 3.525 1.00 0.00 N ATOM 344 CA CYS A 683 -6.116 6.736 4.018 1.00 0.00 C ATOM 345 C CYS A 683 -6.520 7.744 2.939 1.00 0.00 C ATOM 346 O CYS A 683 -7.541 8.420 3.069 1.00 0.00 O ATOM 347 CB CYS A 683 -5.587 7.474 5.249 1.00 0.00 C ATOM 348 SG CYS A 683 -4.292 8.684 4.888 1.00 0.00 S ATOM 0 H CYS A 683 -4.161 6.154 3.530 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.002 6.163 4.293 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.418 7.982 5.739 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.198 6.743 5.958 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.308 8.528 5.723 1.00 0.00 H new ATOM 353 N GLY A 684 -5.718 7.849 1.883 1.00 0.00 N ATOM 354 CA GLY A 684 -6.026 8.789 0.819 1.00 0.00 C ATOM 355 C GLY A 684 -5.309 8.469 -0.478 1.00 0.00 C ATOM 356 O GLY A 684 -4.419 7.620 -0.512 1.00 0.00 O ATOM 0 H GLY A 684 -4.867 7.305 1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.102 8.790 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.754 9.795 1.140 1.00 0.00 H new ATOM 360 N SER A 685 -5.702 9.155 -1.548 1.00 0.00 N ATOM 361 CA SER A 685 -5.100 8.946 -2.860 1.00 0.00 C ATOM 362 C SER A 685 -3.609 9.268 -2.842 1.00 0.00 C ATOM 363 O SER A 685 -2.807 8.566 -3.459 1.00 0.00 O ATOM 364 CB SER A 685 -5.805 9.810 -3.908 1.00 0.00 C ATOM 365 OG SER A 685 -5.710 11.186 -3.583 1.00 0.00 O ATOM 0 H SER A 685 -6.437 9.862 -1.531 1.00 0.00 H new ATOM 0 HA SER A 685 -5.219 7.894 -3.119 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.361 9.633 -4.888 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.854 9.521 -3.976 1.00 0.00 H new ATOM 0 HG SER A 685 -6.167 11.716 -4.269 1.00 0.00 H new ATOM 371 N PHE A 686 -3.241 10.332 -2.134 1.00 0.00 N ATOM 372 CA PHE A 686 -1.843 10.738 -2.045 1.00 0.00 C ATOM 373 C PHE A 686 -1.003 9.634 -1.411 1.00 0.00 C ATOM 374 O PHE A 686 0.069 9.290 -1.910 1.00 0.00 O ATOM 375 CB PHE A 686 -1.713 12.033 -1.238 1.00 0.00 C ATOM 376 CG PHE A 686 -2.100 11.888 0.208 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.430 11.939 0.591 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.131 11.703 1.181 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.788 11.807 1.920 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.483 11.571 2.511 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.812 11.623 2.881 1.00 0.00 C ATOM 0 H PHE A 686 -3.889 10.926 -1.616 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.473 10.917 -3.055 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.683 12.384 -1.295 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.337 12.800 -1.696 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.196 12.083 -0.157 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.090 11.662 0.897 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.828 11.848 2.207 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.719 11.427 3.260 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.089 11.520 3.920 1.00 0.00 H new ATOM 391 N CYS A 687 -1.500 9.081 -0.310 1.00 0.00 N ATOM 392 CA CYS A 687 -0.801 8.014 0.395 1.00 0.00 C ATOM 393 C CYS A 687 -0.559 6.824 -0.528 1.00 0.00 C ATOM 394 O CYS A 687 0.482 6.170 -0.455 1.00 0.00 O ATOM 395 CB CYS A 687 -1.601 7.570 1.620 1.00 0.00 C ATOM 396 SG CYS A 687 -1.197 8.481 3.127 1.00 0.00 S ATOM 0 H CYS A 687 -2.386 9.355 0.114 1.00 0.00 H new ATOM 0 HA CYS A 687 0.164 8.401 0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.664 7.688 1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.426 6.508 1.791 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.564 9.721 2.996 1.00 0.00 H new ATOM 401 N GLN A 688 -1.523 6.554 -1.401 1.00 0.00 N ATOM 402 CA GLN A 688 -1.409 5.450 -2.346 1.00 0.00 C ATOM 403 C GLN A 688 -0.304 5.727 -3.360 1.00 0.00 C ATOM 404 O GLN A 688 0.414 4.817 -3.772 1.00 0.00 O ATOM 405 CB GLN A 688 -2.737 5.229 -3.073 1.00 0.00 C ATOM 406 CG GLN A 688 -3.910 4.972 -2.141 1.00 0.00 C ATOM 407 CD GLN A 688 -4.955 4.063 -2.759 1.00 0.00 C ATOM 408 OE1 GLN A 688 -6.139 4.397 -2.795 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.522 2.907 -3.245 1.00 0.00 N ATOM 0 H GLN A 688 -2.391 7.084 -1.474 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.157 4.548 -1.788 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -2.956 6.104 -3.685 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.632 4.383 -3.752 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -3.544 4.524 -1.217 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -4.372 5.922 -1.873 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.531 2.671 -3.194 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.180 2.254 -3.670 1.00 0.00 H new ATOM 418 N HIS A 689 -0.175 6.990 -3.757 1.00 0.00 N ATOM 419 CA HIS A 689 0.842 7.390 -4.725 1.00 0.00 C ATOM 420 C HIS A 689 2.237 7.347 -4.110 1.00 0.00 C ATOM 421 O HIS A 689 3.197 6.930 -4.756 1.00 0.00 O ATOM 422 CB HIS A 689 0.548 8.797 -5.251 1.00 0.00 C ATOM 423 CG HIS A 689 -0.667 8.868 -6.123 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.031 7.859 -6.992 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.607 9.834 -6.259 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.139 8.203 -7.624 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.509 9.395 -7.196 1.00 0.00 N ATOM 0 H HIS A 689 -0.762 7.754 -3.423 1.00 0.00 H new ATOM 0 HA HIS A 689 0.812 6.682 -5.554 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.418 9.472 -4.405 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.411 9.153 -5.814 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.640 10.774 -5.729 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.654 7.610 -8.365 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.333 9.908 -7.511 1.00 0.00 H new ATOM 436 N LYS A 690 2.343 7.780 -2.857 1.00 0.00 N ATOM 437 CA LYS A 690 3.623 7.787 -2.159 1.00 0.00 C ATOM 438 C LYS A 690 4.170 6.370 -2.022 1.00 0.00 C ATOM 439 O LYS A 690 5.346 6.118 -2.283 1.00 0.00 O ATOM 440 CB LYS A 690 3.472 8.430 -0.778 1.00 0.00 C ATOM 441 CG LYS A 690 4.252 9.724 -0.621 1.00 0.00 C ATOM 442 CD LYS A 690 5.748 9.494 -0.752 1.00 0.00 C ATOM 443 CE LYS A 690 6.520 10.803 -0.705 1.00 0.00 C ATOM 444 NZ LYS A 690 7.054 11.085 0.657 1.00 0.00 N ATOM 0 H LYS A 690 1.559 8.130 -2.306 1.00 0.00 H new ATOM 0 HA LYS A 690 4.329 8.374 -2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.416 8.627 -0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.803 7.722 -0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.926 10.440 -1.375 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.035 10.165 0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 690 6.088 8.841 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.957 8.981 -1.690 1.00 0.00 H new ATOM 0 HE2 LYS A 690 7.344 10.764 -1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 690 5.869 11.620 -1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 7.574 11.986 0.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 6.266 11.148 1.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 7.696 10.319 0.944 1.00 0.00 H new ATOM 458 N ASP A 691 3.306 5.449 -1.612 1.00 0.00 N ATOM 459 CA ASP A 691 3.696 4.055 -1.440 1.00 0.00 C ATOM 460 C ASP A 691 3.582 3.282 -2.753 1.00 0.00 C ATOM 461 O ASP A 691 4.125 2.186 -2.885 1.00 0.00 O ATOM 462 CB ASP A 691 2.830 3.391 -0.368 1.00 0.00 C ATOM 463 CG ASP A 691 3.412 3.544 1.024 1.00 0.00 C ATOM 464 OD1 ASP A 691 4.311 4.393 1.202 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.969 2.815 1.936 1.00 0.00 O ATOM 0 H ASP A 691 2.329 5.643 -1.392 1.00 0.00 H new ATOM 0 HA ASP A 691 4.739 4.036 -1.123 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.831 3.827 -0.391 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.721 2.331 -0.598 1.00 0.00 H new ATOM 470 N TRP A 692 2.863 3.853 -3.718 1.00 0.00 N ATOM 471 CA TRP A 692 2.660 3.216 -5.016 1.00 0.00 C ATOM 472 C TRP A 692 3.987 2.805 -5.656 1.00 0.00 C ATOM 473 O TRP A 692 4.111 1.693 -6.168 1.00 0.00 O ATOM 474 CB TRP A 692 1.882 4.168 -5.936 1.00 0.00 C ATOM 475 CG TRP A 692 2.198 4.030 -7.398 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.520 5.041 -8.253 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.221 2.824 -8.173 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.743 4.544 -9.513 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.566 3.185 -9.492 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.985 1.478 -7.883 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.680 2.247 -10.514 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.099 0.548 -8.899 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.444 0.935 -10.201 1.00 0.00 C ATOM 0 H TRP A 692 2.409 4.761 -3.623 1.00 0.00 H new ATOM 0 HA TRP A 692 2.081 2.304 -4.867 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.815 3.999 -5.792 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.086 5.194 -5.630 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.590 6.083 -7.979 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.999 5.096 -10.332 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.718 1.170 -6.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.945 2.543 -11.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.919 -0.495 -8.686 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.525 0.184 -10.973 1.00 0.00 H new ATOM 494 N GLU A 693 4.975 3.695 -5.633 1.00 0.00 N ATOM 495 CA GLU A 693 6.272 3.383 -6.226 1.00 0.00 C ATOM 496 C GLU A 693 6.849 2.111 -5.611 1.00 0.00 C ATOM 497 O GLU A 693 7.279 1.205 -6.322 1.00 0.00 O ATOM 498 CB GLU A 693 7.243 4.548 -6.026 1.00 0.00 C ATOM 499 CG GLU A 693 7.103 5.642 -7.073 1.00 0.00 C ATOM 500 CD GLU A 693 5.993 6.623 -6.746 1.00 0.00 C ATOM 501 OE1 GLU A 693 6.092 7.305 -5.706 1.00 0.00 O ATOM 502 OE2 GLU A 693 5.026 6.706 -7.531 1.00 0.00 O ATOM 0 H GLU A 693 4.905 4.624 -5.217 1.00 0.00 H new ATOM 0 HA GLU A 693 6.131 3.222 -7.295 1.00 0.00 H new ATOM 0 HB2 GLU A 693 7.082 4.979 -5.038 1.00 0.00 H new ATOM 0 HB3 GLU A 693 8.264 4.167 -6.045 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.046 6.181 -7.158 1.00 0.00 H new ATOM 0 HG3 GLU A 693 6.907 5.188 -8.044 1.00 0.00 H new ATOM 509 N LYS A 694 6.818 2.034 -4.287 1.00 0.00 N ATOM 510 CA LYS A 694 7.300 0.858 -3.574 1.00 0.00 C ATOM 511 C LYS A 694 6.346 -0.313 -3.781 1.00 0.00 C ATOM 512 O LYS A 694 6.765 -1.468 -3.855 1.00 0.00 O ATOM 513 CB LYS A 694 7.446 1.162 -2.082 1.00 0.00 C ATOM 514 CG LYS A 694 8.377 2.327 -1.789 1.00 0.00 C ATOM 515 CD LYS A 694 8.476 2.600 -0.297 1.00 0.00 C ATOM 516 CE LYS A 694 9.474 1.671 0.378 1.00 0.00 C ATOM 517 NZ LYS A 694 10.456 2.420 1.210 1.00 0.00 N ATOM 0 H LYS A 694 6.463 2.775 -3.683 1.00 0.00 H new ATOM 0 HA LYS A 694 8.278 0.588 -3.972 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.462 1.380 -1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.818 0.273 -1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.368 2.111 -2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.016 3.220 -2.300 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.775 3.636 -0.135 1.00 0.00 H new ATOM 0 HD3 LYS A 694 7.495 2.476 0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 694 8.939 0.956 1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.005 1.096 -0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.118 1.751 1.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 10.985 3.084 0.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 9.952 2.949 1.950 1.00 0.00 H new ATOM 531 N HIS A 695 5.058 0.001 -3.844 1.00 0.00 N ATOM 532 CA HIS A 695 4.015 -1.005 -4.009 1.00 0.00 C ATOM 533 C HIS A 695 4.183 -1.818 -5.290 1.00 0.00 C ATOM 534 O HIS A 695 3.807 -2.990 -5.336 1.00 0.00 O ATOM 535 CB HIS A 695 2.641 -0.337 -3.999 1.00 0.00 C ATOM 536 CG HIS A 695 1.510 -1.297 -3.813 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.574 -2.413 -3.008 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.265 -1.293 -4.350 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.392 -3.039 -3.079 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.438 -2.399 -3.881 1.00 0.00 N ATOM 0 H HIS A 695 4.707 0.957 -3.782 1.00 0.00 H new ATOM 0 HA HIS A 695 4.101 -1.697 -3.171 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.612 0.404 -3.200 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.500 0.200 -4.937 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.379 -2.710 -2.456 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.120 -0.550 -5.033 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.150 -3.948 -2.549 1.00 0.00 H new ATOM 548 N HIS A 696 4.732 -1.203 -6.334 1.00 0.00 N ATOM 549 CA HIS A 696 4.918 -1.898 -7.604 1.00 0.00 C ATOM 550 C HIS A 696 5.912 -3.051 -7.480 1.00 0.00 C ATOM 551 O HIS A 696 6.038 -3.867 -8.394 1.00 0.00 O ATOM 552 CB HIS A 696 5.357 -0.922 -8.706 1.00 0.00 C ATOM 553 CG HIS A 696 6.751 -0.377 -8.562 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.893 -0.938 -8.089 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 7.094 0.899 -8.960 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.888 0.001 -8.213 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.381 1.098 -8.741 1.00 0.00 N flip ATOM 0 H HIS A 696 5.053 -0.235 -6.327 1.00 0.00 H new ATOM 0 HA HIS A 696 3.954 -2.323 -7.883 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.280 -1.428 -9.669 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.658 -0.086 -8.728 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.415 1.623 -9.385 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.920 -0.137 -7.924 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.896 1.955 -8.945 1.00 0.00 H new ATOM 566 N HIS A 697 6.606 -3.131 -6.346 1.00 0.00 N ATOM 567 CA HIS A 697 7.567 -4.202 -6.117 1.00 0.00 C ATOM 568 C HIS A 697 6.854 -5.519 -5.823 1.00 0.00 C ATOM 569 O HIS A 697 7.383 -6.596 -6.100 1.00 0.00 O ATOM 570 CB HIS A 697 8.499 -3.844 -4.958 1.00 0.00 C ATOM 571 CG HIS A 697 9.656 -2.984 -5.364 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.828 -3.494 -5.882 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.818 -1.639 -5.324 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.660 -2.501 -6.144 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.071 -1.366 -5.814 1.00 0.00 N ATOM 0 H HIS A 697 6.520 -2.468 -5.575 1.00 0.00 H new ATOM 0 HA HIS A 697 8.159 -4.323 -7.024 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.926 -3.328 -4.188 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.879 -4.763 -4.511 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.096 -0.917 -4.972 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.653 -2.601 -6.558 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.481 -0.437 -5.908 1.00 0.00 H new ATOM 584 N ILE A 698 5.656 -5.428 -5.249 1.00 0.00 N ATOM 585 CA ILE A 698 4.880 -6.615 -4.908 1.00 0.00 C ATOM 586 C ILE A 698 3.508 -6.620 -5.582 1.00 0.00 C ATOM 587 O ILE A 698 2.729 -7.556 -5.402 1.00 0.00 O ATOM 588 CB ILE A 698 4.681 -6.733 -3.384 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.963 -5.494 -2.842 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.020 -6.925 -2.688 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.595 -5.792 -2.268 1.00 0.00 C ATOM 0 H ILE A 698 5.203 -4.545 -5.011 1.00 0.00 H new ATOM 0 HA ILE A 698 5.454 -7.467 -5.272 1.00 0.00 H new ATOM 0 HB ILE A 698 4.060 -7.606 -3.180 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.580 -5.035 -2.070 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.860 -4.763 -3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.863 -7.007 -1.613 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.494 -7.835 -3.056 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.664 -6.071 -2.897 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.145 -4.869 -1.903 1.00 0.00 H new ATOM 0 HD12 ILE A 698 1.961 -6.223 -3.043 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.692 -6.499 -1.444 1.00 0.00 H new ATOM 603 N CYS A 699 3.210 -5.579 -6.355 1.00 0.00 N ATOM 604 CA CYS A 699 1.925 -5.487 -7.041 1.00 0.00 C ATOM 605 C CYS A 699 2.062 -5.874 -8.510 1.00 0.00 C ATOM 606 O CYS A 699 3.089 -5.615 -9.138 1.00 0.00 O ATOM 607 CB CYS A 699 1.357 -4.071 -6.924 1.00 0.00 C ATOM 608 SG CYS A 699 -0.438 -3.976 -7.125 1.00 0.00 S ATOM 0 H CYS A 699 3.837 -4.792 -6.521 1.00 0.00 H new ATOM 0 HA CYS A 699 1.238 -6.185 -6.563 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.625 -3.663 -5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.830 -3.438 -7.675 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.018 -4.298 -6.007 1.00 0.00 H new