USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 321 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 674 CYS SG : rot 140:sc= 1.19 USER MOD Set 1.2: A 677 CYS SG : rot -46:sc= 1.43 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.68! C(o=-5.1!,f=-9.2!) USER MOD Set 1.4: A 699 CYS SG : rot 34:sc= -0.0165 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.52! C(o=-17!,f=-14!) USER MOD Set 2.2: A 697 HIS :FLIP no HE2:sc= -4.17 F(o=-14!,f=-14) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.45 X(o=-3.2,f=-3.6!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: A 694 LYS NZ :NH3+ -161:sc= 0.204 (180deg=0.0819) USER MOD Set 4.1: A 688 GLN : amide:sc= -1.87 K(o=-4.5,f=-6.5!) USER MOD Set 4.2: A 689 HIS :FLIP no HD1:sc= -2.65! F(o=-6.1,f=-4.5!) USER MOD Set 5.1: A 663 CYS SG : rot -14:sc= -0.687 USER MOD Set 5.2: A 666 CYS SG : rot 85:sc= 0.77 USER MOD Set 5.3: A 683 CYS SG : rot -18:sc= 1.39 USER MOD Set 5.4: A 687 CYS SG : rot -12:sc= 1.7 USER MOD Single : A 662 SER OG : rot -12:sc= 0.613 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= -0.853 USER MOD Single : A 675 SER OG : rot -88:sc= 0.929 USER MOD Single : A 678 ASN : amide:sc= -0.311 X(o=-0.31,f=-0.055) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.0762 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.227 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0185 USER MOD Single : B1104 ASN : amide:sc= -0.0203 K(o=-0.02,f=-0.82) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0757 USER MOD Single : B1111 SER OG : rot -0:sc= 1.45 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -8.803 3.495 8.430 1.00 0.00 N ATOM 46 CA ASN B1104 -7.571 2.927 8.963 1.00 0.00 C ATOM 47 C ASN B1104 -7.279 1.567 8.327 1.00 0.00 C ATOM 48 O ASN B1104 -8.118 0.667 8.362 1.00 0.00 O ATOM 49 CB ASN B1104 -7.667 2.780 10.483 1.00 0.00 C ATOM 50 CG ASN B1104 -7.276 4.050 11.212 1.00 0.00 C ATOM 51 OD1 ASN B1104 -7.227 5.129 10.622 1.00 0.00 O ATOM 52 ND2 ASN B1104 -6.995 3.928 12.505 1.00 0.00 N ATOM 0 HA ASN B1104 -6.753 3.606 8.721 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -8.687 2.507 10.755 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.021 1.964 10.808 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -6.726 4.748 13.048 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -7.048 3.014 12.954 1.00 0.00 H new ATOM 59 N PRO B1105 -6.082 1.397 7.734 1.00 0.00 N ATOM 60 CA PRO B1105 -5.695 0.137 7.091 1.00 0.00 C ATOM 61 C PRO B1105 -5.498 -0.994 8.098 1.00 0.00 C ATOM 62 O PRO B1105 -5.459 -0.763 9.307 1.00 0.00 O ATOM 63 CB PRO B1105 -4.369 0.474 6.406 1.00 0.00 C ATOM 64 CG PRO B1105 -3.824 1.626 7.176 1.00 0.00 C ATOM 65 CD PRO B1105 -5.017 2.413 7.642 1.00 0.00 C ATOM 0 HA PRO B1105 -6.465 -0.219 6.407 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.686 -0.375 6.428 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.520 0.735 5.358 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.228 1.283 8.022 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.172 2.238 6.553 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -4.833 2.890 8.605 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.276 3.204 6.939 1.00 0.00 H new ATOM 73 N PRO B1106 -5.369 -2.239 7.607 1.00 0.00 N ATOM 74 CA PRO B1106 -5.174 -3.412 8.465 1.00 0.00 C ATOM 75 C PRO B1106 -3.799 -3.421 9.129 1.00 0.00 C ATOM 76 O PRO B1106 -2.942 -2.596 8.811 1.00 0.00 O ATOM 77 CB PRO B1106 -5.308 -4.589 7.498 1.00 0.00 C ATOM 78 CG PRO B1106 -4.948 -4.030 6.165 1.00 0.00 C ATOM 79 CD PRO B1106 -5.404 -2.599 6.177 1.00 0.00 C ATOM 0 HA PRO B1106 -5.889 -3.438 9.288 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.644 -5.407 7.776 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -6.322 -4.988 7.499 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.874 -4.095 5.992 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.434 -4.587 5.364 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.745 -1.963 5.587 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.406 -2.493 5.761 1.00 0.00 H new ATOM 87 N PRO B1107 -3.570 -4.357 10.066 1.00 0.00 N ATOM 88 CA PRO B1107 -2.291 -4.467 10.776 1.00 0.00 C ATOM 89 C PRO B1107 -1.152 -4.903 9.861 1.00 0.00 C ATOM 90 O PRO B1107 -1.376 -5.533 8.827 1.00 0.00 O ATOM 91 CB PRO B1107 -2.561 -5.535 11.840 1.00 0.00 C ATOM 92 CG PRO B1107 -3.690 -6.339 11.294 1.00 0.00 C ATOM 93 CD PRO B1107 -4.538 -5.377 10.509 1.00 0.00 C ATOM 0 HA PRO B1107 -1.973 -3.509 11.187 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.681 -6.154 12.011 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.823 -5.083 12.797 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.324 -7.146 10.659 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.265 -6.801 12.097 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -5.023 -5.865 9.664 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.327 -4.943 11.123 1.00 0.00 H new ATOM 101 N LEU B1108 0.073 -4.567 10.252 1.00 0.00 N ATOM 102 CA LEU B1108 1.252 -4.924 9.471 1.00 0.00 C ATOM 103 C LEU B1108 1.894 -6.198 10.012 1.00 0.00 C ATOM 104 O LEU B1108 1.878 -6.449 11.217 1.00 0.00 O ATOM 105 CB LEU B1108 2.270 -3.781 9.493 1.00 0.00 C ATOM 106 CG LEU B1108 2.035 -2.680 8.456 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.089 -1.590 8.587 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.037 -3.261 7.051 1.00 0.00 C ATOM 0 H LEU B1108 0.275 -4.047 11.106 1.00 0.00 H new ATOM 0 HA LEU B1108 0.937 -5.102 8.443 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.265 -3.330 10.485 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.265 -4.199 9.337 1.00 0.00 H new ATOM 0 HG LEU B1108 1.057 -2.235 8.641 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.906 -0.816 7.842 1.00 0.00 H new ATOM 0 HD12 LEU B1108 3.039 -1.153 9.584 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.078 -2.020 8.429 1.00 0.00 H new ATOM 0 HD21 LEU B1108 1.868 -2.464 6.327 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.000 -3.733 6.854 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.244 -4.004 6.963 1.00 0.00 H new ATOM 120 N ILE B1109 2.464 -6.998 9.115 1.00 0.00 N ATOM 121 CA ILE B1109 3.116 -8.243 9.508 1.00 0.00 C ATOM 122 C ILE B1109 4.614 -8.184 9.227 1.00 0.00 C ATOM 123 O ILE B1109 5.033 -7.956 8.092 1.00 0.00 O ATOM 124 CB ILE B1109 2.511 -9.466 8.780 1.00 0.00 C ATOM 125 CG1 ILE B1109 1.979 -9.076 7.401 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.401 -10.082 9.616 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.632 -10.263 6.530 1.00 0.00 C ATOM 0 H ILE B1109 2.488 -6.807 8.113 1.00 0.00 H new ATOM 0 HA ILE B1109 2.949 -8.360 10.579 1.00 0.00 H new ATOM 0 HB ILE B1109 3.302 -10.204 8.643 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.092 -8.455 7.525 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.726 -8.467 6.891 1.00 0.00 H new ATOM 0 HG21 ILE B1109 0.985 -10.942 9.091 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.804 -10.404 10.576 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.617 -9.343 9.781 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.261 -9.912 5.567 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.522 -10.873 6.375 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.863 -10.861 7.019 1.00 0.00 H new ATOM 139 N SER B1110 5.416 -8.392 10.266 1.00 0.00 N ATOM 140 CA SER B1110 6.868 -8.360 10.127 1.00 0.00 C ATOM 141 C SER B1110 7.400 -9.711 9.660 1.00 0.00 C ATOM 142 O SER B1110 7.073 -10.750 10.233 1.00 0.00 O ATOM 143 CB SER B1110 7.521 -7.971 11.454 1.00 0.00 C ATOM 144 OG SER B1110 6.711 -8.355 12.552 1.00 0.00 O ATOM 0 H SER B1110 5.086 -8.584 11.212 1.00 0.00 H new ATOM 0 HA SER B1110 7.119 -7.612 9.375 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.499 -8.446 11.535 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.687 -6.894 11.479 1.00 0.00 H new ATOM 0 HG SER B1110 7.151 -8.097 13.389 1.00 0.00 H new ATOM 150 N SER B1111 8.224 -9.687 8.618 1.00 0.00 N ATOM 151 CA SER B1111 8.804 -10.910 8.072 1.00 0.00 C ATOM 152 C SER B1111 10.327 -10.837 8.074 1.00 0.00 C ATOM 153 O SER B1111 10.918 -9.964 7.437 1.00 0.00 O ATOM 154 CB SER B1111 8.296 -11.153 6.651 1.00 0.00 C ATOM 155 OG SER B1111 8.985 -10.340 5.716 1.00 0.00 O ATOM 0 H SER B1111 8.506 -8.834 8.134 1.00 0.00 H new ATOM 0 HA SER B1111 8.496 -11.741 8.706 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.426 -12.203 6.390 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.228 -10.943 6.603 1.00 0.00 H new ATOM 0 HG SER B1111 9.643 -9.787 6.186 1.00 0.00 H new ATOM 243 N SER A 662 11.663 -3.547 0.159 1.00 0.00 N ATOM 244 CA SER A 662 11.682 -2.113 -0.101 1.00 0.00 C ATOM 245 C SER A 662 10.367 -1.464 0.317 1.00 0.00 C ATOM 246 O SER A 662 9.288 -1.959 -0.010 1.00 0.00 O ATOM 247 CB SER A 662 11.953 -1.844 -1.581 1.00 0.00 C ATOM 248 OG SER A 662 11.562 -2.947 -2.381 1.00 0.00 O ATOM 0 HA SER A 662 12.484 -1.674 0.492 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.412 -0.952 -1.897 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.014 -1.642 -1.729 1.00 0.00 H new ATOM 0 HG SER A 662 11.376 -3.718 -1.806 1.00 0.00 H new ATOM 254 N CYS A 663 10.464 -0.357 1.044 1.00 0.00 N ATOM 255 CA CYS A 663 9.286 0.362 1.513 1.00 0.00 C ATOM 256 C CYS A 663 8.547 1.022 0.353 1.00 0.00 C ATOM 257 O CYS A 663 9.136 1.772 -0.425 1.00 0.00 O ATOM 258 CB CYS A 663 9.701 1.418 2.534 1.00 0.00 C ATOM 259 SG CYS A 663 8.361 1.997 3.597 1.00 0.00 S ATOM 0 H CYS A 663 11.351 0.063 1.322 1.00 0.00 H new ATOM 0 HA CYS A 663 8.611 -0.354 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.494 1.008 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.123 2.272 2.004 1.00 0.00 H new ATOM 0 HG CYS A 663 7.220 1.621 3.100 1.00 0.00 H new ATOM 264 N TRP A 664 7.254 0.736 0.244 1.00 0.00 N ATOM 265 CA TRP A 664 6.432 1.300 -0.822 1.00 0.00 C ATOM 266 C TRP A 664 6.353 2.824 -0.725 1.00 0.00 C ATOM 267 O TRP A 664 6.082 3.505 -1.715 1.00 0.00 O ATOM 268 CB TRP A 664 5.020 0.709 -0.772 1.00 0.00 C ATOM 269 CG TRP A 664 4.948 -0.712 -1.244 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.918 -1.665 -1.125 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.844 -1.343 -1.907 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.486 -2.850 -1.674 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.216 -2.677 -2.160 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.577 -0.910 -2.311 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.367 -3.579 -2.799 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.737 -1.807 -2.943 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.134 -3.127 -3.181 1.00 0.00 C ATOM 0 H TRP A 664 6.752 0.117 0.881 1.00 0.00 H new ATOM 0 HA TRP A 664 6.903 1.043 -1.771 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.649 0.763 0.251 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.357 1.321 -1.384 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.884 -1.511 -0.667 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.023 -3.716 -1.713 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.261 0.107 -2.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.672 -4.598 -2.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.756 -1.483 -3.259 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.453 -3.803 -3.677 1.00 0.00 H new ATOM 288 N ASN A 665 6.579 3.351 0.478 1.00 0.00 N ATOM 289 CA ASN A 665 6.521 4.793 0.712 1.00 0.00 C ATOM 290 C ASN A 665 7.919 5.416 0.742 1.00 0.00 C ATOM 291 O ASN A 665 8.248 6.266 -0.085 1.00 0.00 O ATOM 292 CB ASN A 665 5.793 5.078 2.033 1.00 0.00 C ATOM 293 CG ASN A 665 6.101 6.455 2.594 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.891 7.471 1.931 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.610 6.495 3.819 1.00 0.00 N ATOM 0 H ASN A 665 6.804 2.800 1.306 1.00 0.00 H new ATOM 0 HA ASN A 665 5.972 5.245 -0.114 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.718 4.988 1.876 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.073 4.322 2.766 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.843 7.392 4.245 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.768 5.629 4.334 1.00 0.00 H new ATOM 302 N CYS A 666 8.728 4.999 1.711 1.00 0.00 N ATOM 303 CA CYS A 666 10.082 5.526 1.862 1.00 0.00 C ATOM 304 C CYS A 666 10.888 5.384 0.574 1.00 0.00 C ATOM 305 O CYS A 666 11.328 6.380 -0.001 1.00 0.00 O ATOM 306 CB CYS A 666 10.806 4.824 3.013 1.00 0.00 C ATOM 307 SG CYS A 666 10.228 5.314 4.655 1.00 0.00 S ATOM 0 H CYS A 666 8.470 4.297 2.405 1.00 0.00 H new ATOM 0 HA CYS A 666 9.995 6.589 2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.683 3.747 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.873 5.032 2.938 1.00 0.00 H new ATOM 0 HG CYS A 666 9.188 4.604 4.979 1.00 0.00 H new ATOM 312 N GLY A 667 11.084 4.148 0.123 1.00 0.00 N ATOM 313 CA GLY A 667 11.843 3.921 -1.093 1.00 0.00 C ATOM 314 C GLY A 667 13.260 3.458 -0.813 1.00 0.00 C ATOM 315 O GLY A 667 14.150 3.626 -1.646 1.00 0.00 O ATOM 0 H GLY A 667 10.733 3.304 0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.333 3.174 -1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.873 4.841 -1.676 1.00 0.00 H new ATOM 319 N ARG A 668 13.469 2.874 0.364 1.00 0.00 N ATOM 320 CA ARG A 668 14.787 2.386 0.751 1.00 0.00 C ATOM 321 C ARG A 668 14.722 0.919 1.166 1.00 0.00 C ATOM 322 O ARG A 668 15.321 0.056 0.522 1.00 0.00 O ATOM 323 CB ARG A 668 15.349 3.228 1.899 1.00 0.00 C ATOM 324 CG ARG A 668 15.959 4.544 1.445 1.00 0.00 C ATOM 325 CD ARG A 668 17.276 4.823 2.152 1.00 0.00 C ATOM 326 NE ARG A 668 18.167 5.651 1.341 1.00 0.00 N ATOM 327 CZ ARG A 668 19.364 6.069 1.749 1.00 0.00 C ATOM 328 NH1 ARG A 668 19.815 5.741 2.953 1.00 0.00 N ATOM 329 NH2 ARG A 668 20.110 6.819 0.949 1.00 0.00 N ATOM 0 H ARG A 668 12.742 2.728 1.065 1.00 0.00 H new ATOM 0 HA ARG A 668 15.448 2.473 -0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.551 3.434 2.612 1.00 0.00 H new ATOM 0 HB3 ARG A 668 16.107 2.649 2.427 1.00 0.00 H new ATOM 0 HG2 ARG A 668 16.122 4.518 0.368 1.00 0.00 H new ATOM 0 HG3 ARG A 668 15.260 5.357 1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.080 5.323 3.101 1.00 0.00 H new ATOM 0 HD3 ARG A 668 17.770 3.880 2.385 1.00 0.00 H new ATOM 0 HE ARG A 668 17.854 5.924 0.409 1.00 0.00 H new ATOM 0 HH11 ARG A 668 19.244 5.165 3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 668 20.733 6.064 3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 668 19.767 7.075 0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 668 21.027 7.140 1.260 1.00 0.00 H new ATOM 343 N LYS A 669 13.989 0.643 2.240 1.00 0.00 N ATOM 344 CA LYS A 669 13.847 -0.721 2.735 1.00 0.00 C ATOM 345 C LYS A 669 12.614 -0.854 3.627 1.00 0.00 C ATOM 346 O LYS A 669 12.187 0.109 4.264 1.00 0.00 O ATOM 347 CB LYS A 669 15.105 -1.143 3.501 1.00 0.00 C ATOM 348 CG LYS A 669 15.211 -0.540 4.894 1.00 0.00 C ATOM 349 CD LYS A 669 14.471 -1.381 5.922 1.00 0.00 C ATOM 350 CE LYS A 669 15.434 -2.150 6.813 1.00 0.00 C ATOM 351 NZ LYS A 669 14.961 -2.206 8.223 1.00 0.00 N ATOM 0 H LYS A 669 13.485 1.344 2.783 1.00 0.00 H new ATOM 0 HA LYS A 669 13.719 -1.381 1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.120 -2.230 3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.984 -0.855 2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.260 -0.457 5.177 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.802 0.470 4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.842 -0.736 6.536 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.809 -2.080 5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 669 15.553 -3.163 6.429 1.00 0.00 H new ATOM 0 HE3 LYS A 669 16.416 -1.679 6.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 15.645 -2.739 8.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.872 -1.240 8.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 14.035 -2.679 8.260 1.00 0.00 H new ATOM 365 N ALA A 670 12.052 -2.057 3.669 1.00 0.00 N ATOM 366 CA ALA A 670 10.872 -2.326 4.483 1.00 0.00 C ATOM 367 C ALA A 670 10.942 -3.712 5.115 1.00 0.00 C ATOM 368 O ALA A 670 11.439 -4.657 4.504 1.00 0.00 O ATOM 369 CB ALA A 670 9.610 -2.190 3.643 1.00 0.00 C ATOM 0 H ALA A 670 12.396 -2.863 3.147 1.00 0.00 H new ATOM 0 HA ALA A 670 10.842 -1.591 5.288 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.737 -2.393 4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.545 -1.177 3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.643 -2.902 2.818 1.00 0.00 H new ATOM 375 N SER A 671 10.449 -3.826 6.346 1.00 0.00 N ATOM 376 CA SER A 671 10.465 -5.096 7.065 1.00 0.00 C ATOM 377 C SER A 671 9.055 -5.548 7.449 1.00 0.00 C ATOM 378 O SER A 671 8.875 -6.643 7.981 1.00 0.00 O ATOM 379 CB SER A 671 11.331 -4.979 8.321 1.00 0.00 C ATOM 380 OG SER A 671 12.069 -6.169 8.545 1.00 0.00 O ATOM 0 H SER A 671 10.033 -3.053 6.866 1.00 0.00 H new ATOM 0 HA SER A 671 10.888 -5.847 6.397 1.00 0.00 H new ATOM 0 HB2 SER A 671 12.015 -4.137 8.217 1.00 0.00 H new ATOM 0 HB3 SER A 671 10.699 -4.772 9.184 1.00 0.00 H new ATOM 0 HG SER A 671 12.615 -6.068 9.352 1.00 0.00 H new ATOM 386 N GLU A 672 8.059 -4.707 7.178 1.00 0.00 N ATOM 387 CA GLU A 672 6.675 -5.043 7.501 1.00 0.00 C ATOM 388 C GLU A 672 5.879 -5.307 6.228 1.00 0.00 C ATOM 389 O GLU A 672 6.252 -4.854 5.146 1.00 0.00 O ATOM 390 CB GLU A 672 6.012 -3.922 8.310 1.00 0.00 C ATOM 391 CG GLU A 672 6.952 -3.219 9.278 1.00 0.00 C ATOM 392 CD GLU A 672 7.116 -3.976 10.582 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.316 -3.737 11.511 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.044 -4.806 10.674 1.00 0.00 O ATOM 0 H GLU A 672 8.183 -3.795 6.739 1.00 0.00 H new ATOM 0 HA GLU A 672 6.683 -5.948 8.108 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.599 -3.185 7.621 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.175 -4.338 8.870 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.928 -3.097 8.808 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.571 -2.219 9.487 1.00 0.00 H new ATOM 401 N THR A 673 4.794 -6.060 6.363 1.00 0.00 N ATOM 402 CA THR A 673 3.958 -6.409 5.221 1.00 0.00 C ATOM 403 C THR A 673 2.476 -6.202 5.527 1.00 0.00 C ATOM 404 O THR A 673 2.006 -6.512 6.619 1.00 0.00 O ATOM 405 CB THR A 673 4.214 -7.863 4.810 1.00 0.00 C ATOM 406 OG1 THR A 673 5.552 -8.030 4.376 1.00 0.00 O ATOM 407 CG2 THR A 673 3.309 -8.343 3.693 1.00 0.00 C ATOM 0 H THR A 673 4.472 -6.441 7.253 1.00 0.00 H new ATOM 0 HA THR A 673 4.223 -5.748 4.396 1.00 0.00 H new ATOM 0 HB THR A 673 4.006 -8.454 5.702 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.698 -8.964 4.119 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.545 -9.380 3.453 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.269 -8.272 4.012 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.461 -7.723 2.810 1.00 0.00 H new ATOM 415 N CYS A 674 1.746 -5.677 4.552 1.00 0.00 N ATOM 416 CA CYS A 674 0.318 -5.440 4.712 1.00 0.00 C ATOM 417 C CYS A 674 -0.432 -6.768 4.801 1.00 0.00 C ATOM 418 O CYS A 674 -0.583 -7.474 3.806 1.00 0.00 O ATOM 419 CB CYS A 674 -0.210 -4.611 3.540 1.00 0.00 C ATOM 420 SG CYS A 674 -1.991 -4.309 3.578 1.00 0.00 S ATOM 0 H CYS A 674 2.119 -5.407 3.642 1.00 0.00 H new ATOM 0 HA CYS A 674 0.155 -4.886 5.636 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.308 -3.652 3.527 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.040 -5.121 2.609 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.232 -3.088 3.202 1.00 0.00 H new ATOM 425 N SER A 675 -0.884 -7.107 6.006 1.00 0.00 N ATOM 426 CA SER A 675 -1.604 -8.358 6.235 1.00 0.00 C ATOM 427 C SER A 675 -2.968 -8.375 5.545 1.00 0.00 C ATOM 428 O SER A 675 -3.629 -9.412 5.493 1.00 0.00 O ATOM 429 CB SER A 675 -1.781 -8.596 7.735 1.00 0.00 C ATOM 430 OG SER A 675 -2.866 -7.843 8.247 1.00 0.00 O ATOM 0 H SER A 675 -0.764 -6.532 6.840 1.00 0.00 H new ATOM 0 HA SER A 675 -1.005 -9.159 5.802 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.951 -9.657 7.920 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.865 -8.323 8.260 1.00 0.00 H new ATOM 0 HG SER A 675 -2.549 -6.958 8.523 1.00 0.00 H new ATOM 436 N GLY A 676 -3.392 -7.229 5.017 1.00 0.00 N ATOM 437 CA GLY A 676 -4.676 -7.158 4.343 1.00 0.00 C ATOM 438 C GLY A 676 -4.621 -7.711 2.933 1.00 0.00 C ATOM 439 O GLY A 676 -5.504 -8.464 2.520 1.00 0.00 O ATOM 0 H GLY A 676 -2.871 -6.352 5.044 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.417 -7.713 4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -5.009 -6.121 4.311 1.00 0.00 H new ATOM 443 N CYS A 677 -3.581 -7.343 2.194 1.00 0.00 N ATOM 444 CA CYS A 677 -3.413 -7.813 0.824 1.00 0.00 C ATOM 445 C CYS A 677 -2.202 -8.738 0.704 1.00 0.00 C ATOM 446 O CYS A 677 -2.042 -9.437 -0.297 1.00 0.00 O ATOM 447 CB CYS A 677 -3.257 -6.627 -0.126 1.00 0.00 C ATOM 448 SG CYS A 677 -1.937 -5.485 0.338 1.00 0.00 S ATOM 0 H CYS A 677 -2.842 -6.721 2.520 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.304 -8.378 0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.063 -7.002 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.199 -6.080 -0.167 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.013 -5.228 1.610 1.00 0.00 H new ATOM 453 N ASN A 678 -1.348 -8.733 1.727 1.00 0.00 N ATOM 454 CA ASN A 678 -0.150 -9.566 1.732 1.00 0.00 C ATOM 455 C ASN A 678 0.767 -9.210 0.564 1.00 0.00 C ATOM 456 O ASN A 678 1.572 -10.030 0.123 1.00 0.00 O ATOM 457 CB ASN A 678 -0.534 -11.046 1.665 1.00 0.00 C ATOM 458 CG ASN A 678 -0.367 -11.747 2.999 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.284 -12.408 3.485 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.809 -11.605 3.599 1.00 0.00 N ATOM 0 H ASN A 678 -1.465 -8.160 2.563 1.00 0.00 H new ATOM 0 HA ASN A 678 0.389 -9.380 2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.570 -11.135 1.338 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.081 -11.545 0.916 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.980 -12.053 4.499 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.542 -11.048 3.160 1.00 0.00 H new ATOM 467 N THR A 679 0.628 -7.989 0.055 1.00 0.00 N ATOM 468 CA THR A 679 1.436 -7.538 -1.074 1.00 0.00 C ATOM 469 C THR A 679 2.242 -6.286 -0.738 1.00 0.00 C ATOM 470 O THR A 679 3.376 -6.125 -1.187 1.00 0.00 O ATOM 471 CB THR A 679 0.536 -7.265 -2.281 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.122 -8.449 -2.695 1.00 0.00 O ATOM 473 CG2 THR A 679 1.279 -6.711 -3.478 1.00 0.00 C ATOM 0 H THR A 679 -0.034 -7.296 0.405 1.00 0.00 H new ATOM 0 HA THR A 679 2.143 -8.333 -1.310 1.00 0.00 H new ATOM 0 HB THR A 679 -0.176 -6.514 -1.940 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.709 -8.765 -1.977 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.578 -6.542 -4.295 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.754 -5.768 -3.207 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.041 -7.423 -3.795 1.00 0.00 H new ATOM 481 N ALA A 680 1.639 -5.399 0.044 1.00 0.00 N ATOM 482 CA ALA A 680 2.288 -4.151 0.432 1.00 0.00 C ATOM 483 C ALA A 680 3.379 -4.377 1.472 1.00 0.00 C ATOM 484 O ALA A 680 3.340 -5.343 2.234 1.00 0.00 O ATOM 485 CB ALA A 680 1.255 -3.168 0.961 1.00 0.00 C ATOM 0 H ALA A 680 0.700 -5.520 0.423 1.00 0.00 H new ATOM 0 HA ALA A 680 2.763 -3.736 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.749 -2.240 1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.518 -2.962 0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.756 -3.597 1.830 1.00 0.00 H new ATOM 491 N ARG A 681 4.345 -3.465 1.500 1.00 0.00 N ATOM 492 CA ARG A 681 5.448 -3.541 2.449 1.00 0.00 C ATOM 493 C ARG A 681 5.760 -2.158 3.014 1.00 0.00 C ATOM 494 O ARG A 681 5.710 -1.160 2.295 1.00 0.00 O ATOM 495 CB ARG A 681 6.691 -4.114 1.768 1.00 0.00 C ATOM 496 CG ARG A 681 6.554 -5.576 1.378 1.00 0.00 C ATOM 497 CD ARG A 681 7.056 -6.494 2.479 1.00 0.00 C ATOM 498 NE ARG A 681 8.515 -6.504 2.559 1.00 0.00 N ATOM 499 CZ ARG A 681 9.219 -7.460 3.161 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.603 -8.486 3.736 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.544 -7.391 3.189 1.00 0.00 N ATOM 0 H ARG A 681 4.385 -2.661 0.873 1.00 0.00 H new ATOM 0 HA ARG A 681 5.155 -4.198 3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.908 -3.528 0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.544 -4.004 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.509 -5.800 1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.115 -5.764 0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.642 -6.173 3.435 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.696 -7.507 2.299 1.00 0.00 H new ATOM 0 HE ARG A 681 9.024 -5.733 2.128 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.585 -8.545 3.718 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.148 -9.215 4.196 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.023 -6.605 2.749 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.083 -8.124 3.650 1.00 0.00 H new ATOM 515 N TYR A 682 6.082 -2.103 4.302 1.00 0.00 N ATOM 516 CA TYR A 682 6.404 -0.839 4.954 1.00 0.00 C ATOM 517 C TYR A 682 7.347 -1.062 6.131 1.00 0.00 C ATOM 518 O TYR A 682 7.311 -2.108 6.776 1.00 0.00 O ATOM 519 CB TYR A 682 5.125 -0.145 5.426 1.00 0.00 C ATOM 520 CG TYR A 682 4.234 0.310 4.292 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.531 1.459 3.569 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.099 -0.411 3.944 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.720 1.877 2.531 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.284 0.000 2.905 1.00 0.00 C ATOM 525 CZ TYR A 682 2.599 1.144 2.202 1.00 0.00 C ATOM 526 OH TYR A 682 1.790 1.556 1.169 1.00 0.00 O ATOM 0 H TYR A 682 6.127 -2.918 4.914 1.00 0.00 H new ATOM 0 HA TYR A 682 6.906 -0.199 4.229 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.566 -0.827 6.066 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.393 0.718 6.036 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.409 2.034 3.822 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.849 -1.307 4.493 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.963 2.774 1.980 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.405 -0.572 2.645 1.00 0.00 H new ATOM 0 HH TYR A 682 1.044 0.928 1.067 1.00 0.00 H new ATOM 536 N CYS A 683 8.197 -0.080 6.404 1.00 0.00 N ATOM 537 CA CYS A 683 9.147 -0.185 7.503 1.00 0.00 C ATOM 538 C CYS A 683 8.591 0.433 8.786 1.00 0.00 C ATOM 539 O CYS A 683 9.088 0.156 9.877 1.00 0.00 O ATOM 540 CB CYS A 683 10.477 0.479 7.129 1.00 0.00 C ATOM 541 SG CYS A 683 10.409 2.281 7.011 1.00 0.00 S ATOM 0 H CYS A 683 8.248 0.795 5.882 1.00 0.00 H new ATOM 0 HA CYS A 683 9.320 -1.245 7.689 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.227 0.204 7.871 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.813 0.077 6.173 1.00 0.00 H new ATOM 0 HG CYS A 683 9.172 2.662 6.890 1.00 0.00 H new ATOM 546 N GLY A 684 7.563 1.274 8.658 1.00 0.00 N ATOM 547 CA GLY A 684 6.986 1.904 9.833 1.00 0.00 C ATOM 548 C GLY A 684 5.507 2.209 9.684 1.00 0.00 C ATOM 549 O GLY A 684 5.018 2.437 8.577 1.00 0.00 O ATOM 0 H GLY A 684 7.125 1.527 7.772 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.131 1.252 10.694 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.522 2.830 10.041 1.00 0.00 H new ATOM 553 N SER A 685 4.795 2.205 10.809 1.00 0.00 N ATOM 554 CA SER A 685 3.359 2.474 10.824 1.00 0.00 C ATOM 555 C SER A 685 3.014 3.770 10.093 1.00 0.00 C ATOM 556 O SER A 685 1.884 3.951 9.641 1.00 0.00 O ATOM 557 CB SER A 685 2.851 2.540 12.265 1.00 0.00 C ATOM 558 OG SER A 685 3.810 3.147 13.116 1.00 0.00 O ATOM 0 H SER A 685 5.193 2.017 11.729 1.00 0.00 H new ATOM 0 HA SER A 685 2.867 1.655 10.299 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.919 3.105 12.300 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.628 1.535 12.622 1.00 0.00 H new ATOM 0 HG SER A 685 3.461 3.179 14.031 1.00 0.00 H new ATOM 564 N PHE A 686 3.982 4.675 9.979 1.00 0.00 N ATOM 565 CA PHE A 686 3.752 5.944 9.297 1.00 0.00 C ATOM 566 C PHE A 686 3.856 5.769 7.785 1.00 0.00 C ATOM 567 O PHE A 686 3.131 6.410 7.025 1.00 0.00 O ATOM 568 CB PHE A 686 4.743 7.007 9.781 1.00 0.00 C ATOM 569 CG PHE A 686 6.179 6.705 9.454 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.921 5.852 10.255 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.787 7.280 8.350 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.243 5.577 9.960 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.108 7.010 8.051 1.00 0.00 C ATOM 574 CZ PHE A 686 8.837 6.158 8.857 1.00 0.00 C ATOM 0 H PHE A 686 4.926 4.555 10.347 1.00 0.00 H new ATOM 0 HA PHE A 686 2.743 6.280 9.537 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.475 7.966 9.338 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.643 7.116 10.861 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.461 5.397 11.120 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.222 7.947 7.716 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.810 4.909 10.591 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.571 7.465 7.188 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.870 5.946 8.625 1.00 0.00 H new ATOM 584 N CYS A 687 4.765 4.901 7.356 1.00 0.00 N ATOM 585 CA CYS A 687 4.971 4.646 5.934 1.00 0.00 C ATOM 586 C CYS A 687 3.730 4.037 5.293 1.00 0.00 C ATOM 587 O CYS A 687 3.319 4.443 4.206 1.00 0.00 O ATOM 588 CB CYS A 687 6.166 3.718 5.735 1.00 0.00 C ATOM 589 SG CYS A 687 7.630 4.202 6.676 1.00 0.00 S ATOM 0 H CYS A 687 5.372 4.361 7.973 1.00 0.00 H new ATOM 0 HA CYS A 687 5.169 5.602 5.448 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.880 2.706 6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.420 3.690 4.675 1.00 0.00 H new ATOM 0 HG CYS A 687 7.464 5.401 7.150 1.00 0.00 H new ATOM 594 N GLN A 688 3.138 3.062 5.969 1.00 0.00 N ATOM 595 CA GLN A 688 1.946 2.402 5.456 1.00 0.00 C ATOM 596 C GLN A 688 0.796 3.395 5.311 1.00 0.00 C ATOM 597 O GLN A 688 0.051 3.352 4.332 1.00 0.00 O ATOM 598 CB GLN A 688 1.549 1.235 6.354 1.00 0.00 C ATOM 599 CG GLN A 688 1.432 1.597 7.824 1.00 0.00 C ATOM 600 CD GLN A 688 0.023 1.422 8.347 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.454 2.213 9.159 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.646 0.371 7.890 1.00 0.00 N ATOM 0 H GLN A 688 3.462 2.712 6.870 1.00 0.00 H new ATOM 0 HA GLN A 688 2.174 2.006 4.466 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.594 0.836 6.012 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.285 0.439 6.244 1.00 0.00 H new ATOM 0 HG2 GLN A 688 2.113 0.975 8.405 1.00 0.00 H new ATOM 0 HG3 GLN A 688 1.745 2.631 7.967 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -0.209 -0.258 7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.597 0.192 8.212 1.00 0.00 H new ATOM 611 N HIS A 689 0.659 4.292 6.282 1.00 0.00 N ATOM 612 CA HIS A 689 -0.397 5.299 6.254 1.00 0.00 C ATOM 613 C HIS A 689 -0.147 6.331 5.157 1.00 0.00 C ATOM 614 O HIS A 689 -1.084 6.807 4.515 1.00 0.00 O ATOM 615 CB HIS A 689 -0.497 6.001 7.609 1.00 0.00 C ATOM 616 CG HIS A 689 -1.457 5.344 8.549 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.140 4.182 8.442 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.807 5.883 9.768 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.884 4.039 9.588 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.664 5.079 10.371 1.00 0.00 N flip ATOM 0 H HIS A 689 1.267 4.343 7.100 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.337 4.790 6.041 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.490 6.028 8.070 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.804 7.035 7.452 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.438 6.816 10.168 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.541 3.212 9.812 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.085 5.235 11.287 1.00 0.00 H new ATOM 629 N LYS A 690 1.119 6.679 4.955 1.00 0.00 N ATOM 630 CA LYS A 690 1.493 7.665 3.943 1.00 0.00 C ATOM 631 C LYS A 690 1.007 7.250 2.557 1.00 0.00 C ATOM 632 O LYS A 690 0.336 8.015 1.865 1.00 0.00 O ATOM 633 CB LYS A 690 3.014 7.840 3.924 1.00 0.00 C ATOM 634 CG LYS A 690 3.476 9.200 3.419 1.00 0.00 C ATOM 635 CD LYS A 690 2.879 9.534 2.061 1.00 0.00 C ATOM 636 CE LYS A 690 3.237 8.491 1.010 1.00 0.00 C ATOM 637 NZ LYS A 690 4.066 9.067 -0.084 1.00 0.00 N ATOM 0 H LYS A 690 1.905 6.294 5.478 1.00 0.00 H new ATOM 0 HA LYS A 690 1.017 8.611 4.202 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.399 7.689 4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.451 7.063 3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.194 9.969 4.138 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.564 9.211 3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.795 9.604 2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.236 10.512 1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.778 7.671 1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.323 8.070 0.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.288 8.325 -0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.540 9.833 -0.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.950 9.446 0.313 1.00 0.00 H new ATOM 651 N ASP A 691 1.346 6.027 2.167 1.00 0.00 N ATOM 652 CA ASP A 691 0.941 5.505 0.866 1.00 0.00 C ATOM 653 C ASP A 691 -0.460 4.899 0.930 1.00 0.00 C ATOM 654 O ASP A 691 -1.042 4.556 -0.098 1.00 0.00 O ATOM 655 CB ASP A 691 1.941 4.454 0.382 1.00 0.00 C ATOM 656 CG ASP A 691 3.064 5.058 -0.438 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.764 5.952 0.081 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.244 4.636 -1.600 1.00 0.00 O ATOM 0 H ASP A 691 1.898 5.380 2.730 1.00 0.00 H new ATOM 0 HA ASP A 691 0.924 6.336 0.160 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.362 3.934 1.242 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.418 3.708 -0.217 1.00 0.00 H new ATOM 663 N TRP A 692 -0.992 4.758 2.143 1.00 0.00 N ATOM 664 CA TRP A 692 -2.318 4.180 2.342 1.00 0.00 C ATOM 665 C TRP A 692 -3.342 4.752 1.363 1.00 0.00 C ATOM 666 O TRP A 692 -4.146 4.009 0.799 1.00 0.00 O ATOM 667 CB TRP A 692 -2.785 4.412 3.781 1.00 0.00 C ATOM 668 CG TRP A 692 -4.136 3.831 4.071 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.150 4.427 4.766 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.621 2.542 3.678 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.235 3.587 4.827 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.937 2.426 4.167 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.074 1.474 2.959 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.711 1.286 3.960 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.844 0.344 2.755 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.150 0.258 3.253 1.00 0.00 C ATOM 0 H TRP A 692 -0.523 5.037 3.004 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.240 3.109 2.153 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.057 3.978 4.466 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.809 5.484 3.979 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.105 5.414 5.203 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.120 3.795 5.290 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.068 1.531 2.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.718 1.216 4.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.431 -0.487 2.202 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.726 -0.638 3.075 1.00 0.00 H new ATOM 687 N GLU A 693 -3.326 6.069 1.172 1.00 0.00 N ATOM 688 CA GLU A 693 -4.274 6.723 0.273 1.00 0.00 C ATOM 689 C GLU A 693 -4.265 6.080 -1.113 1.00 0.00 C ATOM 690 O GLU A 693 -5.319 5.854 -1.707 1.00 0.00 O ATOM 691 CB GLU A 693 -3.966 8.224 0.173 1.00 0.00 C ATOM 692 CG GLU A 693 -3.328 8.649 -1.143 1.00 0.00 C ATOM 693 CD GLU A 693 -2.942 10.115 -1.160 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.780 10.699 -0.067 1.00 0.00 O ATOM 695 OE2 GLU A 693 -2.805 10.681 -2.265 1.00 0.00 O ATOM 0 H GLU A 693 -2.669 6.703 1.626 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.273 6.596 0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.892 8.782 0.311 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.301 8.501 0.991 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.441 8.042 -1.325 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.023 8.451 -1.959 1.00 0.00 H new ATOM 702 N LYS A 694 -3.076 5.789 -1.626 1.00 0.00 N ATOM 703 CA LYS A 694 -2.950 5.173 -2.939 1.00 0.00 C ATOM 704 C LYS A 694 -3.032 3.652 -2.848 1.00 0.00 C ATOM 705 O LYS A 694 -3.695 3.006 -3.659 1.00 0.00 O ATOM 706 CB LYS A 694 -1.633 5.590 -3.597 1.00 0.00 C ATOM 707 CG LYS A 694 -0.400 5.242 -2.777 1.00 0.00 C ATOM 708 CD LYS A 694 0.879 5.604 -3.514 1.00 0.00 C ATOM 709 CE LYS A 694 1.271 7.051 -3.269 1.00 0.00 C ATOM 710 NZ LYS A 694 2.749 7.234 -3.270 1.00 0.00 N ATOM 0 H LYS A 694 -2.189 5.969 -1.155 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.781 5.520 -3.552 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -1.557 5.109 -4.572 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.650 6.666 -3.772 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -0.434 5.770 -1.824 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -0.401 4.176 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 694 1.686 4.947 -3.189 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.744 5.438 -4.583 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.827 7.683 -4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 694 0.865 7.380 -2.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.989 8.127 -2.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 3.197 6.442 -2.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 3.095 7.260 -4.250 1.00 0.00 H new ATOM 724 N HIS A 695 -2.329 3.083 -1.875 1.00 0.00 N ATOM 725 CA HIS A 695 -2.297 1.635 -1.699 1.00 0.00 C ATOM 726 C HIS A 695 -3.677 1.045 -1.413 1.00 0.00 C ATOM 727 O HIS A 695 -4.004 -0.032 -1.905 1.00 0.00 O ATOM 728 CB HIS A 695 -1.337 1.261 -0.569 1.00 0.00 C ATOM 729 CG HIS A 695 -1.315 -0.206 -0.283 1.00 0.00 C ATOM 730 ND1 HIS A 695 -1.040 -1.163 -1.233 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.562 -0.877 0.868 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.132 -2.361 -0.645 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.446 -2.242 0.632 1.00 0.00 N ATOM 0 H HIS A 695 -1.773 3.602 -1.195 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.949 1.212 -2.641 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.331 1.590 -0.830 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.623 1.798 0.336 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.809 -0.424 1.817 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.971 -3.302 -1.149 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.577 -2.996 1.306 1.00 0.00 H new ATOM 741 N HIS A 696 -4.478 1.726 -0.600 1.00 0.00 N ATOM 742 CA HIS A 696 -5.802 1.230 -0.242 1.00 0.00 C ATOM 743 C HIS A 696 -6.653 0.913 -1.467 1.00 0.00 C ATOM 744 O HIS A 696 -7.500 0.021 -1.413 1.00 0.00 O ATOM 745 CB HIS A 696 -6.531 2.181 0.716 1.00 0.00 C ATOM 746 CG HIS A 696 -7.000 3.468 0.118 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.750 4.744 0.488 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.864 3.545 -0.955 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.459 5.561 -0.353 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.123 4.816 -1.214 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.234 2.622 -0.177 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.645 0.291 0.288 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.393 1.659 1.131 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.865 2.409 1.548 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.145 5.043 1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.265 2.702 -1.497 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.472 6.640 -0.316 1.00 0.00 H new ATOM 759 N HIS A 697 -6.428 1.609 -2.580 1.00 0.00 N ATOM 760 CA HIS A 697 -7.187 1.331 -3.796 1.00 0.00 C ATOM 761 C HIS A 697 -6.978 -0.117 -4.238 1.00 0.00 C ATOM 762 O HIS A 697 -7.863 -0.723 -4.844 1.00 0.00 O ATOM 763 CB HIS A 697 -6.757 2.257 -4.940 1.00 0.00 C ATOM 764 CG HIS A 697 -6.735 3.714 -4.599 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.733 4.622 -4.676 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.839 4.404 -4.146 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.246 5.830 -4.276 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.517 5.673 -3.962 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.739 2.356 -2.665 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.239 1.503 -3.569 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.762 1.962 -5.272 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.432 2.106 -5.783 1.00 0.00 H new ATOM 0 HD1 HIS A 697 -4.775 4.441 -4.976 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.814 3.975 -3.969 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.698 6.759 -4.226 1.00 0.00 H new ATOM 777 N ILE A 698 -5.793 -0.658 -3.957 1.00 0.00 N ATOM 778 CA ILE A 698 -5.462 -2.025 -4.356 1.00 0.00 C ATOM 779 C ILE A 698 -5.478 -3.009 -3.192 1.00 0.00 C ATOM 780 O ILE A 698 -5.269 -4.206 -3.394 1.00 0.00 O ATOM 781 CB ILE A 698 -4.077 -2.095 -5.023 1.00 0.00 C ATOM 782 CG1 ILE A 698 -2.987 -1.654 -4.047 1.00 0.00 C ATOM 783 CG2 ILE A 698 -4.051 -1.243 -6.275 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.720 -2.466 -4.168 1.00 0.00 C ATOM 0 H ILE A 698 -5.049 -0.172 -3.456 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.240 -2.311 -5.064 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.881 -3.129 -5.306 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -2.756 -0.603 -4.220 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.366 -1.733 -3.028 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -3.065 -1.303 -6.735 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.802 -1.605 -6.977 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.268 -0.207 -6.015 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -0.986 -2.104 -3.449 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.939 -3.514 -3.966 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.319 -2.367 -5.177 1.00 0.00 H new ATOM 796 N CYS A 699 -5.704 -2.524 -1.977 1.00 0.00 N ATOM 797 CA CYS A 699 -5.717 -3.399 -0.814 1.00 0.00 C ATOM 798 C CYS A 699 -6.898 -4.354 -0.866 1.00 0.00 C ATOM 799 O CYS A 699 -8.036 -3.979 -0.586 1.00 0.00 O ATOM 800 CB CYS A 699 -5.749 -2.581 0.476 1.00 0.00 C ATOM 801 SG CYS A 699 -4.934 -3.385 1.875 1.00 0.00 S ATOM 0 H CYS A 699 -5.879 -1.540 -1.774 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.801 -3.989 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.272 -1.618 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.787 -2.379 0.740 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.923 -4.081 1.447 1.00 0.00 H new