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 663 CYS SG : rot 151:sc= -0.042 USER MOD Set 1.2: A 665 ASN : amide:sc= 0.0948 X(o=4.7,f=4.4) USER MOD Set 1.3: A 666 CYS SG : rot 69:sc= 1.65 USER MOD Set 1.4: A 683 CYS SG : rot -134:sc= 1.04 USER MOD Set 1.5: A 687 CYS SG : rot 67:sc= 1.98 USER MOD Set 2.1: A 674 CYS SG : rot 110:sc= 1.54 USER MOD Set 2.2: A 677 CYS SG : rot -62:sc= 0.577 USER MOD Set 2.3: A 695 HIS : no HD1:sc= -5.91! C(o=-3.7!,f=-7.9!) USER MOD Set 2.4: A 699 CYS SG : rot 92:sc= 0.0651 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot -130:sc= -1.18 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= -0.0599 K(o=-0.06,f=-0.95) USER MOD Single : A 679 THR OG1 : rot 61:sc= 0.359 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.0603 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 689 HIS : no HD1:sc=-0.00785 X(o=-0.0079,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=-6.1!,f=-4.7!) USER MOD Single : A 697 HIS : no HD1:sc= -0.28 X(o=-0.28,f=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.845 0.036 9.510 1.00 0.00 N ATOM 51 CA SER A 662 -3.994 1.218 9.586 1.00 0.00 C ATOM 52 C SER A 662 -3.372 1.525 8.228 1.00 0.00 C ATOM 53 O SER A 662 -3.212 0.632 7.395 1.00 0.00 O ATOM 54 CB SER A 662 -2.894 1.014 10.630 1.00 0.00 C ATOM 55 OG SER A 662 -2.170 2.212 10.849 1.00 0.00 O ATOM 0 HA SER A 662 -4.613 2.064 9.883 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.336 0.676 11.567 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.214 0.230 10.298 1.00 0.00 H new ATOM 0 HG SER A 662 -1.474 2.056 11.521 1.00 0.00 H new ATOM 61 N CYS A 663 -3.022 2.788 8.007 1.00 0.00 N ATOM 62 CA CYS A 663 -2.418 3.205 6.748 1.00 0.00 C ATOM 63 C CYS A 663 -0.979 2.713 6.643 1.00 0.00 C ATOM 64 O CYS A 663 -0.176 2.909 7.555 1.00 0.00 O ATOM 65 CB CYS A 663 -2.456 4.730 6.630 1.00 0.00 C ATOM 66 SG CYS A 663 -2.046 5.361 4.986 1.00 0.00 S ATOM 0 H CYS A 663 -3.147 3.540 8.684 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.991 2.764 5.932 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.452 5.079 6.902 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.761 5.156 7.353 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.670 6.484 4.784 1.00 0.00 H new ATOM 71 N TRP A 664 -0.663 2.067 5.526 1.00 0.00 N ATOM 72 CA TRP A 664 0.677 1.534 5.295 1.00 0.00 C ATOM 73 C TRP A 664 1.747 2.618 5.429 1.00 0.00 C ATOM 74 O TRP A 664 2.925 2.310 5.614 1.00 0.00 O ATOM 75 CB TRP A 664 0.759 0.889 3.910 1.00 0.00 C ATOM 76 CG TRP A 664 -0.024 -0.384 3.806 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.186 -0.685 4.454 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.299 -1.530 3.008 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.608 -1.946 4.110 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.713 -2.486 3.223 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.344 -1.841 2.132 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.708 -3.730 2.595 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.347 -3.075 1.510 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.328 -4.007 1.744 1.00 0.00 C ATOM 0 H TRP A 664 -1.319 1.899 4.763 1.00 0.00 H new ATOM 0 HA TRP A 664 0.867 0.779 6.058 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.393 1.595 3.165 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.803 0.687 3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.700 -0.027 5.139 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.450 -2.406 4.458 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.135 -1.129 1.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.493 -4.450 2.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.149 -3.325 0.832 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.360 -4.963 1.243 1.00 0.00 H new ATOM 95 N ASN A 665 1.343 3.884 5.332 1.00 0.00 N ATOM 96 CA ASN A 665 2.280 4.998 5.439 1.00 0.00 C ATOM 97 C ASN A 665 2.038 5.796 6.721 1.00 0.00 C ATOM 98 O ASN A 665 2.923 5.912 7.569 1.00 0.00 O ATOM 99 CB ASN A 665 2.148 5.906 4.210 1.00 0.00 C ATOM 100 CG ASN A 665 2.811 7.258 4.397 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.035 7.377 4.343 1.00 0.00 O ATOM 102 ND2 ASN A 665 2.000 8.286 4.620 1.00 0.00 N ATOM 0 H ASN A 665 0.374 4.162 5.180 1.00 0.00 H new ATOM 0 HA ASN A 665 3.293 4.597 5.481 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.590 5.407 3.348 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.092 6.054 3.986 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.386 9.220 4.755 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.991 8.141 4.657 1.00 0.00 H new ATOM 109 N CYS A 666 0.848 6.378 6.831 1.00 0.00 N ATOM 110 CA CYS A 666 0.499 7.206 7.982 1.00 0.00 C ATOM 111 C CYS A 666 0.736 6.501 9.313 1.00 0.00 C ATOM 112 O CYS A 666 1.242 7.111 10.256 1.00 0.00 O ATOM 113 CB CYS A 666 -0.956 7.665 7.895 1.00 0.00 C ATOM 114 SG CYS A 666 -1.252 8.917 6.629 1.00 0.00 S ATOM 0 H CYS A 666 0.107 6.292 6.136 1.00 0.00 H new ATOM 0 HA CYS A 666 1.161 8.071 7.949 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.588 6.800 7.692 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.260 8.062 8.863 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.106 8.386 5.451 1.00 0.00 H new ATOM 119 N GLY A 667 0.368 5.226 9.404 1.00 0.00 N ATOM 120 CA GLY A 667 0.556 4.499 10.645 1.00 0.00 C ATOM 121 C GLY A 667 -0.563 4.750 11.642 1.00 0.00 C ATOM 122 O GLY A 667 -0.564 4.183 12.736 1.00 0.00 O ATOM 0 H GLY A 667 -0.053 4.688 8.647 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.615 3.432 10.432 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.507 4.788 11.091 1.00 0.00 H new ATOM 126 N ARG A 668 -1.517 5.600 11.267 1.00 0.00 N ATOM 127 CA ARG A 668 -2.641 5.920 12.139 1.00 0.00 C ATOM 128 C ARG A 668 -3.884 5.131 11.742 1.00 0.00 C ATOM 129 O ARG A 668 -4.324 4.239 12.468 1.00 0.00 O ATOM 130 CB ARG A 668 -2.936 7.420 12.095 1.00 0.00 C ATOM 131 CG ARG A 668 -3.383 7.991 13.432 1.00 0.00 C ATOM 132 CD ARG A 668 -4.513 8.994 13.261 1.00 0.00 C ATOM 133 NE ARG A 668 -5.405 9.016 14.418 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.488 9.783 14.503 1.00 0.00 C ATOM 135 NH1 ARG A 668 -6.818 10.592 13.504 1.00 0.00 N ATOM 136 NH2 ARG A 668 -7.246 9.742 15.591 1.00 0.00 N ATOM 0 H ARG A 668 -1.533 6.078 10.366 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.369 5.640 13.157 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.042 7.948 11.764 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.711 7.608 11.352 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.710 7.181 14.084 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.538 8.474 13.923 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -4.095 9.989 13.107 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.085 8.747 12.367 1.00 0.00 H new ATOM 0 HE ARG A 668 -5.184 8.408 15.206 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -6.240 10.628 12.665 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -7.650 11.178 13.576 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.998 9.122 16.362 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -8.077 10.330 15.656 1.00 0.00 H new ATOM 150 N LYS A 669 -4.447 5.469 10.590 1.00 0.00 N ATOM 151 CA LYS A 669 -5.643 4.793 10.096 1.00 0.00 C ATOM 152 C LYS A 669 -5.722 4.854 8.572 1.00 0.00 C ATOM 153 O LYS A 669 -5.332 5.847 7.957 1.00 0.00 O ATOM 154 CB LYS A 669 -6.896 5.421 10.711 1.00 0.00 C ATOM 155 CG LYS A 669 -7.863 4.404 11.294 1.00 0.00 C ATOM 156 CD LYS A 669 -8.922 3.997 10.282 1.00 0.00 C ATOM 157 CE LYS A 669 -10.282 3.822 10.939 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.227 3.068 10.070 1.00 0.00 N ATOM 0 H LYS A 669 -4.096 6.207 9.979 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.584 3.745 10.392 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.596 6.116 11.495 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.412 6.004 9.948 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -7.312 3.522 11.620 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.345 4.823 12.177 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.989 4.753 9.500 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.627 3.065 9.800 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.162 3.296 11.886 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.703 4.801 11.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -12.142 2.971 10.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -11.362 3.582 9.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.838 2.124 9.872 1.00 0.00 H new ATOM 172 N ALA A 670 -6.232 3.783 7.972 1.00 0.00 N ATOM 173 CA ALA A 670 -6.371 3.705 6.523 1.00 0.00 C ATOM 174 C ALA A 670 -7.804 4.019 6.094 1.00 0.00 C ATOM 175 O ALA A 670 -8.532 4.708 6.808 1.00 0.00 O ATOM 176 CB ALA A 670 -5.945 2.327 6.034 1.00 0.00 C ATOM 0 H ALA A 670 -6.557 2.954 8.470 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.720 4.452 6.069 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.052 2.276 4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.904 2.151 6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.574 1.566 6.496 1.00 0.00 H new ATOM 182 N SER A 671 -8.208 3.503 4.932 1.00 0.00 N ATOM 183 CA SER A 671 -9.557 3.725 4.418 1.00 0.00 C ATOM 184 C SER A 671 -9.720 3.087 3.039 1.00 0.00 C ATOM 185 O SER A 671 -10.580 2.229 2.838 1.00 0.00 O ATOM 186 CB SER A 671 -9.868 5.225 4.340 1.00 0.00 C ATOM 187 OG SER A 671 -9.447 5.777 3.105 1.00 0.00 O ATOM 0 H SER A 671 -7.618 2.928 4.330 1.00 0.00 H new ATOM 0 HA SER A 671 -10.260 3.257 5.107 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.939 5.383 4.464 1.00 0.00 H new ATOM 0 HB3 SER A 671 -9.372 5.744 5.160 1.00 0.00 H new ATOM 0 HG SER A 671 -8.923 6.588 3.271 1.00 0.00 H new ATOM 193 N GLU A 672 -8.889 3.516 2.095 1.00 0.00 N ATOM 194 CA GLU A 672 -8.942 2.989 0.736 1.00 0.00 C ATOM 195 C GLU A 672 -8.084 1.734 0.603 1.00 0.00 C ATOM 196 O GLU A 672 -7.170 1.505 1.394 1.00 0.00 O ATOM 197 CB GLU A 672 -8.473 4.049 -0.262 1.00 0.00 C ATOM 198 CG GLU A 672 -9.285 5.333 -0.215 1.00 0.00 C ATOM 199 CD GLU A 672 -10.439 5.329 -1.198 1.00 0.00 C ATOM 200 OE1 GLU A 672 -11.088 4.272 -1.348 1.00 0.00 O ATOM 201 OE2 GLU A 672 -10.695 6.383 -1.817 1.00 0.00 O ATOM 0 H GLU A 672 -8.172 4.226 2.245 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.976 2.724 0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.427 4.283 -0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.523 3.635 -1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -9.672 5.477 0.794 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.632 6.179 -0.430 1.00 0.00 H new ATOM 208 N THR A 673 -8.395 0.922 -0.403 1.00 0.00 N ATOM 209 CA THR A 673 -7.663 -0.317 -0.647 1.00 0.00 C ATOM 210 C THR A 673 -7.273 -0.439 -2.116 1.00 0.00 C ATOM 211 O THR A 673 -8.052 -0.096 -3.005 1.00 0.00 O ATOM 212 CB THR A 673 -8.506 -1.523 -0.229 1.00 0.00 C ATOM 213 OG1 THR A 673 -9.061 -1.325 1.059 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.723 -2.818 -0.199 1.00 0.00 C ATOM 0 H THR A 673 -9.151 1.100 -1.064 1.00 0.00 H new ATOM 0 HA THR A 673 -6.752 -0.295 -0.049 1.00 0.00 H new ATOM 0 HB THR A 673 -9.286 -1.607 -0.985 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.598 -2.106 1.307 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.380 -3.633 0.105 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.324 -3.025 -1.192 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.901 -2.730 0.511 1.00 0.00 H new ATOM 222 N CYS A 674 -6.062 -0.930 -2.366 1.00 0.00 N ATOM 223 CA CYS A 674 -5.565 -1.098 -3.729 1.00 0.00 C ATOM 224 C CYS A 674 -6.586 -1.825 -4.601 1.00 0.00 C ATOM 225 O CYS A 674 -6.975 -2.955 -4.306 1.00 0.00 O ATOM 226 CB CYS A 674 -4.245 -1.868 -3.723 1.00 0.00 C ATOM 227 SG CYS A 674 -3.437 -1.960 -5.338 1.00 0.00 S ATOM 0 H CYS A 674 -5.405 -1.219 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.398 -0.106 -4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.564 -1.396 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.429 -2.880 -3.362 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.363 -1.227 -5.329 1.00 0.00 H new ATOM 232 N SER A 675 -7.009 -1.173 -5.676 1.00 0.00 N ATOM 233 CA SER A 675 -7.978 -1.765 -6.591 1.00 0.00 C ATOM 234 C SER A 675 -7.309 -2.780 -7.518 1.00 0.00 C ATOM 235 O SER A 675 -7.984 -3.578 -8.167 1.00 0.00 O ATOM 236 CB SER A 675 -8.660 -0.674 -7.419 1.00 0.00 C ATOM 237 OG SER A 675 -9.951 -1.082 -7.836 1.00 0.00 O ATOM 0 H SER A 675 -6.698 -0.237 -5.936 1.00 0.00 H new ATOM 0 HA SER A 675 -8.729 -2.285 -5.996 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.737 0.240 -6.830 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.050 -0.440 -8.291 1.00 0.00 H new ATOM 0 HG SER A 675 -10.366 -0.367 -8.362 1.00 0.00 H new ATOM 243 N GLY A 676 -5.980 -2.737 -7.581 1.00 0.00 N ATOM 244 CA GLY A 676 -5.248 -3.650 -8.440 1.00 0.00 C ATOM 245 C GLY A 676 -4.964 -4.990 -7.785 1.00 0.00 C ATOM 246 O GLY A 676 -4.905 -6.012 -8.468 1.00 0.00 O ATOM 0 H GLY A 676 -5.399 -2.087 -7.053 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.818 -3.814 -9.355 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.305 -3.188 -8.730 1.00 0.00 H new ATOM 250 N CYS A 677 -4.781 -5.000 -6.468 1.00 0.00 N ATOM 251 CA CYS A 677 -4.498 -6.243 -5.756 1.00 0.00 C ATOM 252 C CYS A 677 -5.466 -6.472 -4.592 1.00 0.00 C ATOM 253 O CYS A 677 -5.458 -7.539 -3.978 1.00 0.00 O ATOM 254 CB CYS A 677 -3.053 -6.253 -5.251 1.00 0.00 C ATOM 255 SG CYS A 677 -2.705 -5.031 -3.965 1.00 0.00 S ATOM 0 H CYS A 677 -4.823 -4.170 -5.876 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.637 -7.060 -6.464 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.823 -7.246 -4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.385 -6.076 -6.094 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.899 -3.836 -4.438 1.00 0.00 H new ATOM 260 N ASN A 678 -6.301 -5.478 -4.290 1.00 0.00 N ATOM 261 CA ASN A 678 -7.269 -5.596 -3.202 1.00 0.00 C ATOM 262 C ASN A 678 -6.586 -5.937 -1.880 1.00 0.00 C ATOM 263 O ASN A 678 -7.194 -6.537 -0.995 1.00 0.00 O ATOM 264 CB ASN A 678 -8.311 -6.664 -3.537 1.00 0.00 C ATOM 265 CG ASN A 678 -9.440 -6.124 -4.393 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.896 -4.996 -4.200 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.898 -6.928 -5.345 1.00 0.00 N ATOM 0 H ASN A 678 -6.326 -4.585 -4.782 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.761 -4.630 -3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.826 -7.489 -4.059 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.722 -7.069 -2.612 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.657 -6.619 -5.952 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -9.491 -7.855 -5.470 1.00 0.00 H new ATOM 274 N THR A 679 -5.319 -5.558 -1.753 1.00 0.00 N ATOM 275 CA THR A 679 -4.558 -5.834 -0.539 1.00 0.00 C ATOM 276 C THR A 679 -4.076 -4.546 0.122 1.00 0.00 C ATOM 277 O THR A 679 -4.447 -4.241 1.255 1.00 0.00 O ATOM 278 CB THR A 679 -3.362 -6.733 -0.857 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.787 -7.924 -1.495 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.567 -7.129 0.368 1.00 0.00 C ATOM 0 H THR A 679 -4.798 -5.060 -2.474 1.00 0.00 H new ATOM 0 HA THR A 679 -5.221 -6.346 0.159 1.00 0.00 H new ATOM 0 HB THR A 679 -2.721 -6.140 -1.510 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.239 -7.701 -2.336 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.734 -7.766 0.071 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.183 -6.234 0.858 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.211 -7.673 1.059 1.00 0.00 H new ATOM 288 N ALA A 680 -3.242 -3.795 -0.592 1.00 0.00 N ATOM 289 CA ALA A 680 -2.701 -2.540 -0.077 1.00 0.00 C ATOM 290 C ALA A 680 -3.803 -1.648 0.486 1.00 0.00 C ATOM 291 O ALA A 680 -4.887 -1.544 -0.087 1.00 0.00 O ATOM 292 CB ALA A 680 -1.932 -1.811 -1.170 1.00 0.00 C ATOM 0 H ALA A 680 -2.925 -4.034 -1.532 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.018 -2.777 0.738 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.534 -0.877 -0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.110 -2.438 -1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.601 -1.596 -2.003 1.00 0.00 H new ATOM 298 N ARG A 681 -3.516 -1.005 1.614 1.00 0.00 N ATOM 299 CA ARG A 681 -4.480 -0.121 2.259 1.00 0.00 C ATOM 300 C ARG A 681 -3.882 1.264 2.485 1.00 0.00 C ATOM 301 O ARG A 681 -2.698 1.395 2.793 1.00 0.00 O ATOM 302 CB ARG A 681 -4.936 -0.715 3.593 1.00 0.00 C ATOM 303 CG ARG A 681 -5.899 -1.882 3.444 1.00 0.00 C ATOM 304 CD ARG A 681 -7.235 -1.595 4.111 1.00 0.00 C ATOM 305 NE ARG A 681 -8.156 -2.725 4.001 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.407 -2.708 4.455 1.00 0.00 C ATOM 307 NH1 ARG A 681 -9.891 -1.624 5.048 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.176 -3.779 4.314 1.00 0.00 N ATOM 0 H ARG A 681 -2.623 -1.080 2.100 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.342 -0.022 1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.061 -1.047 4.151 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.414 0.066 4.184 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.057 -2.091 2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.458 -2.777 3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.072 -1.361 5.163 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.686 -0.714 3.655 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.820 -3.576 3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -9.303 -0.798 5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -10.851 -1.617 5.394 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -9.809 -4.614 3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.135 -3.768 4.661 1.00 0.00 H new ATOM 322 N TYR A 682 -4.708 2.294 2.335 1.00 0.00 N ATOM 323 CA TYR A 682 -4.261 3.668 2.526 1.00 0.00 C ATOM 324 C TYR A 682 -5.403 4.539 3.039 1.00 0.00 C ATOM 325 O TYR A 682 -6.562 4.123 3.044 1.00 0.00 O ATOM 326 CB TYR A 682 -3.717 4.237 1.215 1.00 0.00 C ATOM 327 CG TYR A 682 -2.578 3.431 0.631 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.307 3.484 1.189 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.775 2.617 -0.477 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.264 2.748 0.659 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.738 1.879 -1.013 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.485 1.947 -0.442 1.00 0.00 C ATOM 333 OH TYR A 682 0.551 1.213 -0.972 1.00 0.00 O ATOM 0 H TYR A 682 -5.692 2.203 2.081 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.464 3.667 3.269 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.526 4.287 0.487 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.378 5.259 1.385 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.131 4.110 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.755 2.560 -0.927 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.719 2.800 1.104 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.908 1.252 -1.875 1.00 0.00 H new ATOM 0 HH TYR A 682 0.229 0.702 -1.743 1.00 0.00 H new ATOM 343 N CYS A 683 -5.065 5.749 3.470 1.00 0.00 N ATOM 344 CA CYS A 683 -6.060 6.682 3.986 1.00 0.00 C ATOM 345 C CYS A 683 -6.508 7.670 2.907 1.00 0.00 C ATOM 346 O CYS A 683 -7.528 8.342 3.058 1.00 0.00 O ATOM 347 CB CYS A 683 -5.504 7.441 5.193 1.00 0.00 C ATOM 348 SG CYS A 683 -4.247 8.673 4.781 1.00 0.00 S ATOM 0 H CYS A 683 -4.110 6.107 3.472 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.929 6.103 4.298 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.328 7.937 5.707 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.077 6.723 5.894 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.246 8.563 5.603 1.00 0.00 H new ATOM 353 N GLY A 684 -5.740 7.760 1.823 1.00 0.00 N ATOM 354 CA GLY A 684 -6.084 8.676 0.750 1.00 0.00 C ATOM 355 C GLY A 684 -5.375 8.350 -0.552 1.00 0.00 C ATOM 356 O GLY A 684 -4.591 7.404 -0.622 1.00 0.00 O ATOM 0 H GLY A 684 -4.890 7.217 1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.162 8.650 0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.831 9.693 1.051 1.00 0.00 H new ATOM 360 N SER A 685 -5.657 9.138 -1.585 1.00 0.00 N ATOM 361 CA SER A 685 -5.049 8.935 -2.896 1.00 0.00 C ATOM 362 C SER A 685 -3.554 9.243 -2.870 1.00 0.00 C ATOM 363 O SER A 685 -2.755 8.528 -3.474 1.00 0.00 O ATOM 364 CB SER A 685 -5.742 9.810 -3.943 1.00 0.00 C ATOM 365 OG SER A 685 -5.806 9.152 -5.196 1.00 0.00 O ATOM 0 H SER A 685 -6.304 9.925 -1.539 1.00 0.00 H new ATOM 0 HA SER A 685 -5.175 7.886 -3.162 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.749 10.057 -3.606 1.00 0.00 H new ATOM 0 HB3 SER A 685 -5.202 10.751 -4.050 1.00 0.00 H new ATOM 0 HG SER A 685 -6.254 9.731 -5.847 1.00 0.00 H new ATOM 371 N PHE A 686 -3.182 10.314 -2.173 1.00 0.00 N ATOM 372 CA PHE A 686 -1.781 10.711 -2.082 1.00 0.00 C ATOM 373 C PHE A 686 -0.948 9.613 -1.430 1.00 0.00 C ATOM 374 O PHE A 686 0.126 9.262 -1.921 1.00 0.00 O ATOM 375 CB PHE A 686 -1.646 12.016 -1.292 1.00 0.00 C ATOM 376 CG PHE A 686 -2.034 11.893 0.154 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.365 11.949 0.537 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.067 11.725 1.132 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.724 11.837 1.866 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.420 11.613 2.464 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.750 11.669 2.831 1.00 0.00 C ATOM 0 H PHE A 686 -3.828 10.919 -1.666 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.407 10.872 -3.093 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.614 12.362 -1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.266 12.780 -1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.131 12.082 -0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.025 11.681 0.850 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.765 11.881 2.150 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.657 11.482 3.217 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.028 11.582 3.871 1.00 0.00 H new ATOM 391 N CYS A 687 -1.448 9.075 -0.324 1.00 0.00 N ATOM 392 CA CYS A 687 -0.749 8.016 0.395 1.00 0.00 C ATOM 393 C CYS A 687 -0.518 6.808 -0.504 1.00 0.00 C ATOM 394 O CYS A 687 0.526 6.158 -0.432 1.00 0.00 O ATOM 395 CB CYS A 687 -1.544 7.601 1.632 1.00 0.00 C ATOM 396 SG CYS A 687 -1.120 8.535 3.120 1.00 0.00 S ATOM 0 H CYS A 687 -2.335 9.355 0.095 1.00 0.00 H new ATOM 0 HA CYS A 687 0.221 8.403 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.607 7.725 1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.377 6.540 1.820 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.491 9.773 2.976 1.00 0.00 H new ATOM 401 N GLN A 688 -1.492 6.516 -1.358 1.00 0.00 N ATOM 402 CA GLN A 688 -1.386 5.392 -2.279 1.00 0.00 C ATOM 403 C GLN A 688 -0.323 5.670 -3.335 1.00 0.00 C ATOM 404 O GLN A 688 0.382 4.763 -3.774 1.00 0.00 O ATOM 405 CB GLN A 688 -2.735 5.123 -2.949 1.00 0.00 C ATOM 406 CG GLN A 688 -2.757 3.853 -3.782 1.00 0.00 C ATOM 407 CD GLN A 688 -4.011 3.732 -4.627 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.893 4.588 -4.574 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.095 2.665 -5.412 1.00 0.00 N ATOM 0 H GLN A 688 -2.363 7.042 -1.431 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.094 4.508 -1.712 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.506 5.058 -2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.990 5.970 -3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.882 3.834 -4.432 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.683 2.989 -3.122 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.339 1.980 -5.424 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -4.915 2.530 -6.003 1.00 0.00 H new ATOM 418 N HIS A 689 -0.213 6.934 -3.737 1.00 0.00 N ATOM 419 CA HIS A 689 0.767 7.337 -4.740 1.00 0.00 C ATOM 420 C HIS A 689 2.180 7.299 -4.167 1.00 0.00 C ATOM 421 O HIS A 689 3.122 6.884 -4.842 1.00 0.00 O ATOM 422 CB HIS A 689 0.451 8.742 -5.255 1.00 0.00 C ATOM 423 CG HIS A 689 -0.865 8.838 -5.962 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.604 7.734 -6.332 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.576 9.917 -6.369 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.711 8.129 -6.935 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.718 9.449 -6.969 1.00 0.00 N ATOM 0 H HIS A 689 -0.791 7.696 -3.383 1.00 0.00 H new ATOM 0 HA HIS A 689 0.712 6.632 -5.569 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.455 9.437 -4.416 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.243 9.058 -5.934 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.296 10.953 -6.244 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.479 7.482 -7.332 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.453 10.027 -7.376 1.00 0.00 H new ATOM 436 N LYS A 690 2.320 7.731 -2.917 1.00 0.00 N ATOM 437 CA LYS A 690 3.619 7.742 -2.255 1.00 0.00 C ATOM 438 C LYS A 690 4.136 6.321 -2.065 1.00 0.00 C ATOM 439 O LYS A 690 5.319 6.046 -2.271 1.00 0.00 O ATOM 440 CB LYS A 690 3.520 8.449 -0.901 1.00 0.00 C ATOM 441 CG LYS A 690 3.462 9.964 -1.010 1.00 0.00 C ATOM 442 CD LYS A 690 4.336 10.633 0.039 1.00 0.00 C ATOM 443 CE LYS A 690 4.720 12.045 -0.372 1.00 0.00 C ATOM 444 NZ LYS A 690 5.852 12.571 0.439 1.00 0.00 N ATOM 0 H LYS A 690 1.551 8.077 -2.344 1.00 0.00 H new ATOM 0 HA LYS A 690 4.321 8.286 -2.887 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.630 8.096 -0.380 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.379 8.169 -0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.786 10.271 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.431 10.299 -0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 690 3.806 10.662 0.991 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.238 10.040 0.194 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.994 12.054 -1.427 1.00 0.00 H new ATOM 0 HE3 LYS A 690 3.858 12.702 -0.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 6.083 13.536 0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 5.582 12.587 1.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 6.683 11.958 0.314 1.00 0.00 H new ATOM 458 N ASP A 691 3.241 5.422 -1.674 1.00 0.00 N ATOM 459 CA ASP A 691 3.601 4.026 -1.459 1.00 0.00 C ATOM 460 C ASP A 691 3.508 3.230 -2.760 1.00 0.00 C ATOM 461 O ASP A 691 4.062 2.138 -2.870 1.00 0.00 O ATOM 462 CB ASP A 691 2.692 3.399 -0.400 1.00 0.00 C ATOM 463 CG ASP A 691 3.077 3.810 1.008 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.381 5.004 1.216 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.076 2.938 1.902 1.00 0.00 O ATOM 0 H ASP A 691 2.259 5.635 -1.499 1.00 0.00 H new ATOM 0 HA ASP A 691 4.633 3.995 -1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.660 3.692 -0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.736 2.313 -0.484 1.00 0.00 H new ATOM 470 N TRP A 692 2.794 3.781 -3.738 1.00 0.00 N ATOM 471 CA TRP A 692 2.609 3.126 -5.030 1.00 0.00 C ATOM 472 C TRP A 692 3.946 2.722 -5.651 1.00 0.00 C ATOM 473 O TRP A 692 4.086 1.605 -6.149 1.00 0.00 O ATOM 474 CB TRP A 692 1.827 4.059 -5.966 1.00 0.00 C ATOM 475 CG TRP A 692 2.156 3.909 -7.424 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.473 4.914 -8.288 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.199 2.696 -8.185 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.711 4.407 -9.540 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.550 3.045 -9.506 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.976 1.349 -7.882 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.682 2.097 -10.517 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.109 0.410 -8.888 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.458 0.788 -10.190 1.00 0.00 C ATOM 0 H TRP A 692 2.331 4.686 -3.659 1.00 0.00 H new ATOM 0 HA TRP A 692 2.039 2.209 -4.878 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.761 3.879 -5.828 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.017 5.091 -5.669 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.529 5.960 -8.025 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.966 4.954 -10.362 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.705 1.048 -6.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.951 2.385 -11.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.941 -0.633 -8.666 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.552 0.029 -10.953 1.00 0.00 H new ATOM 494 N GLU A 693 4.926 3.621 -5.629 1.00 0.00 N ATOM 495 CA GLU A 693 6.232 3.314 -6.203 1.00 0.00 C ATOM 496 C GLU A 693 6.814 2.055 -5.566 1.00 0.00 C ATOM 497 O GLU A 693 7.263 1.145 -6.260 1.00 0.00 O ATOM 498 CB GLU A 693 7.190 4.494 -6.013 1.00 0.00 C ATOM 499 CG GLU A 693 7.657 5.115 -7.318 1.00 0.00 C ATOM 500 CD GLU A 693 8.053 6.571 -7.163 1.00 0.00 C ATOM 501 OE1 GLU A 693 8.627 6.920 -6.110 1.00 0.00 O ATOM 502 OE2 GLU A 693 7.790 7.360 -8.094 1.00 0.00 O ATOM 0 H GLU A 693 4.843 4.554 -5.226 1.00 0.00 H new ATOM 0 HA GLU A 693 6.104 3.136 -7.271 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.697 5.258 -5.413 1.00 0.00 H new ATOM 0 HB3 GLU A 693 8.060 4.158 -5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.507 4.550 -7.701 1.00 0.00 H new ATOM 0 HG3 GLU A 693 6.861 5.036 -8.059 1.00 0.00 H new ATOM 509 N LYS A 694 6.767 1.995 -4.241 1.00 0.00 N ATOM 510 CA LYS A 694 7.253 0.833 -3.508 1.00 0.00 C ATOM 511 C LYS A 694 6.316 -0.350 -3.718 1.00 0.00 C ATOM 512 O LYS A 694 6.747 -1.501 -3.773 1.00 0.00 O ATOM 513 CB LYS A 694 7.367 1.154 -2.015 1.00 0.00 C ATOM 514 CG LYS A 694 8.381 2.241 -1.704 1.00 0.00 C ATOM 515 CD LYS A 694 7.769 3.626 -1.826 1.00 0.00 C ATOM 516 CE LYS A 694 8.287 4.563 -0.745 1.00 0.00 C ATOM 517 NZ LYS A 694 8.508 5.940 -1.264 1.00 0.00 N ATOM 0 H LYS A 694 6.396 2.740 -3.651 1.00 0.00 H new ATOM 0 HA LYS A 694 8.242 0.572 -3.886 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.390 1.462 -1.642 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.642 0.247 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 694 8.768 2.101 -0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.228 2.155 -2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 694 7.997 4.040 -2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 694 6.684 3.553 -1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 694 7.574 4.596 0.079 1.00 0.00 H new ATOM 0 HE3 LYS A 694 9.222 4.172 -0.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 8.861 6.548 -0.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 9.207 5.913 -2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 7.611 6.323 -1.624 1.00 0.00 H new ATOM 531 N HIS A 695 5.026 -0.050 -3.808 1.00 0.00 N ATOM 532 CA HIS A 695 3.998 -1.069 -3.982 1.00 0.00 C ATOM 533 C HIS A 695 4.199 -1.893 -5.251 1.00 0.00 C ATOM 534 O HIS A 695 3.836 -3.068 -5.293 1.00 0.00 O ATOM 535 CB HIS A 695 2.617 -0.416 -4.006 1.00 0.00 C ATOM 536 CG HIS A 695 1.496 -1.384 -3.799 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.595 -2.521 -3.028 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.229 -1.370 -4.283 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.413 -3.149 -3.067 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.451 -2.491 -3.816 1.00 0.00 N ATOM 0 H HIS A 695 4.664 0.903 -3.763 1.00 0.00 H new ATOM 0 HA HIS A 695 4.076 -1.751 -3.135 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.573 0.350 -3.232 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.479 0.089 -4.962 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.186 -0.610 -4.928 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.195 -4.073 -2.553 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.418 -2.750 -4.012 1.00 0.00 H new ATOM 548 N HIS A 696 4.763 -1.282 -6.290 1.00 0.00 N ATOM 549 CA HIS A 696 4.981 -1.988 -7.550 1.00 0.00 C ATOM 550 C HIS A 696 5.988 -3.127 -7.396 1.00 0.00 C ATOM 551 O HIS A 696 6.138 -3.954 -8.296 1.00 0.00 O ATOM 552 CB HIS A 696 5.428 -1.018 -8.654 1.00 0.00 C ATOM 553 CG HIS A 696 6.811 -0.454 -8.490 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.953 -0.997 -7.998 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 7.144 0.825 -8.890 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.938 -0.046 -8.112 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.425 1.042 -8.653 1.00 0.00 N flip ATOM 0 H HIS A 696 5.074 -0.311 -6.286 1.00 0.00 H new ATOM 0 HA HIS A 696 4.027 -2.428 -7.841 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.375 -1.535 -9.612 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.719 -0.191 -8.698 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.462 1.538 -9.329 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.967 -0.169 -7.808 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.931 1.904 -8.854 1.00 0.00 H new ATOM 566 N HIS A 697 6.665 -3.183 -6.250 1.00 0.00 N ATOM 567 CA HIS A 697 7.637 -4.239 -5.993 1.00 0.00 C ATOM 568 C HIS A 697 6.933 -5.560 -5.692 1.00 0.00 C ATOM 569 O HIS A 697 7.480 -6.635 -5.937 1.00 0.00 O ATOM 570 CB HIS A 697 8.547 -3.856 -4.824 1.00 0.00 C ATOM 571 CG HIS A 697 9.706 -2.998 -5.225 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.800 -3.484 -5.912 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.941 -1.679 -5.033 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.657 -2.501 -6.123 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.158 -1.395 -5.601 1.00 0.00 N ATOM 0 H HIS A 697 6.558 -2.512 -5.489 1.00 0.00 H new ATOM 0 HA HIS A 697 8.245 -4.364 -6.889 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.958 -3.329 -4.073 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.923 -4.765 -4.354 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.292 -0.980 -4.527 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.604 -2.587 -6.635 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.605 -0.478 -5.617 1.00 0.00 H new ATOM 584 N ILE A 698 5.719 -5.472 -5.151 1.00 0.00 N ATOM 585 CA ILE A 698 4.948 -6.663 -4.808 1.00 0.00 C ATOM 586 C ILE A 698 3.573 -6.666 -5.474 1.00 0.00 C ATOM 587 O ILE A 698 2.792 -7.599 -5.285 1.00 0.00 O ATOM 588 CB ILE A 698 4.760 -6.789 -3.284 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.058 -5.550 -2.727 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.102 -6.997 -2.598 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.552 -5.590 -2.873 1.00 0.00 C ATOM 0 H ILE A 698 5.250 -4.591 -4.942 1.00 0.00 H new ATOM 0 HA ILE A 698 5.521 -7.513 -5.178 1.00 0.00 H new ATOM 0 HB ILE A 698 4.133 -7.658 -3.084 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.310 -5.444 -1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.441 -4.666 -3.237 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.951 -7.084 -1.522 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.566 -7.909 -2.974 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.752 -6.147 -2.806 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.122 -4.679 -2.456 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.291 -5.665 -3.929 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.158 -6.455 -2.339 1.00 0.00 H new ATOM 603 N CYS A 699 3.272 -5.626 -6.247 1.00 0.00 N ATOM 604 CA CYS A 699 1.983 -5.529 -6.925 1.00 0.00 C ATOM 605 C CYS A 699 2.133 -5.765 -8.423 1.00 0.00 C ATOM 606 O CYS A 699 3.227 -5.640 -8.975 1.00 0.00 O ATOM 607 CB CYS A 699 1.352 -4.158 -6.674 1.00 0.00 C ATOM 608 SG CYS A 699 -0.415 -4.078 -7.049 1.00 0.00 S ATOM 0 H CYS A 699 3.901 -4.841 -6.419 1.00 0.00 H new ATOM 0 HA CYS A 699 1.331 -6.302 -6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.503 -3.886 -5.629 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.874 -3.414 -7.276 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.099 -4.343 -5.976 1.00 0.00 H new