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= 0.974 USER MOD Set 1.2: A 677 CYS SG : rot -48:sc= 2.04 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.89! C(o=-3.1!,f=-4.2!) USER MOD Set 1.4: A 699 CYS SG : rot 59:sc= 0.763 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.34! C(o=-17!,f=-14!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -5.02! C(o=-15!,f=-14!) USER MOD Set 3.1: A 688 GLN : amide:sc= -3.27 K(o=-4.4,f=-5.9!) USER MOD Set 3.2: A 689 HIS :FLIP no HD1:sc= -1.17 F(o=-6.5,f=-4.4) USER MOD Set 4.1: A 663 CYS SG : rot -163:sc= -1.11 USER MOD Set 4.2: A 665 ASN : amide:sc= -3.96 K(o=0.32,f=-2.3!) USER MOD Set 4.3: A 666 CYS SG : rot 146:sc= 1.3 USER MOD Set 4.4: A 683 CYS SG : rot -18:sc= 1.58 USER MOD Set 4.5: A 687 CYS SG : rot -102:sc= 2.51 USER MOD Set 4.6: A 690 LYS NZ :NH3+ -153:sc= 0.00481 (180deg=0) USER MOD Single : A 662 SER OG : rot -12:sc= 0.567 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= -0.578 USER MOD Single : A 675 SER OG : rot -87:sc= 1.18 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 679 THR OG1 : rot 62:sc= 0.144 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.669 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0158 USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= 0.00573 X(o=0.0057,f=0) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0613 USER MOD Single : B1111 SER OG : rot 23:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.022 2.925 8.457 1.00 0.00 N ATOM 46 CA ASN B1104 -7.860 2.352 9.127 1.00 0.00 C ATOM 47 C ASN B1104 -7.417 1.059 8.441 1.00 0.00 C ATOM 48 O ASN B1104 -8.135 0.061 8.464 1.00 0.00 O ATOM 49 CB ASN B1104 -8.181 2.074 10.597 1.00 0.00 C ATOM 50 CG ASN B1104 -8.024 3.306 11.466 1.00 0.00 C ATOM 51 OD1 ASN B1104 -7.137 3.371 12.317 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.887 4.293 11.256 1.00 0.00 N ATOM 0 HA ASN B1104 -7.045 3.073 9.067 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.203 1.703 10.679 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.525 1.286 10.967 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -8.830 5.147 11.811 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -9.607 4.197 10.540 1.00 0.00 H new ATOM 59 N PRO B1105 -6.222 1.058 7.820 1.00 0.00 N ATOM 60 CA PRO B1105 -5.697 -0.127 7.131 1.00 0.00 C ATOM 61 C PRO B1105 -5.368 -1.260 8.100 1.00 0.00 C ATOM 62 O PRO B1105 -5.051 -1.019 9.265 1.00 0.00 O ATOM 63 CB PRO B1105 -4.421 0.385 6.456 1.00 0.00 C ATOM 64 CG PRO B1105 -4.016 1.572 7.258 1.00 0.00 C ATOM 65 CD PRO B1105 -5.293 2.200 7.739 1.00 0.00 C ATOM 0 HA PRO B1105 -6.423 -0.547 6.434 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.641 -0.377 6.455 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.605 0.654 5.416 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.385 1.279 8.097 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.439 2.273 6.654 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.164 2.683 8.707 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.652 2.962 7.048 1.00 0.00 H new ATOM 73 N PRO B1106 -5.440 -2.518 7.629 1.00 0.00 N ATOM 74 CA PRO B1106 -5.146 -3.691 8.462 1.00 0.00 C ATOM 75 C PRO B1106 -3.773 -3.601 9.125 1.00 0.00 C ATOM 76 O PRO B1106 -2.982 -2.711 8.814 1.00 0.00 O ATOM 77 CB PRO B1106 -5.187 -4.855 7.468 1.00 0.00 C ATOM 78 CG PRO B1106 -6.053 -4.375 6.356 1.00 0.00 C ATOM 79 CD PRO B1106 -5.808 -2.897 6.253 1.00 0.00 C ATOM 0 HA PRO B1106 -5.853 -3.794 9.285 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.188 -5.106 7.111 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.596 -5.754 7.928 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.804 -4.878 5.422 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.103 -4.584 6.561 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.010 -2.670 5.546 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.696 -2.365 5.913 1.00 0.00 H new ATOM 87 N PRO B1107 -3.472 -4.525 10.054 1.00 0.00 N ATOM 88 CA PRO B1107 -2.188 -4.544 10.762 1.00 0.00 C ATOM 89 C PRO B1107 -1.033 -4.978 9.866 1.00 0.00 C ATOM 90 O PRO B1107 -1.241 -5.613 8.832 1.00 0.00 O ATOM 91 CB PRO B1107 -2.413 -5.566 11.877 1.00 0.00 C ATOM 92 CG PRO B1107 -3.466 -6.476 11.348 1.00 0.00 C ATOM 93 CD PRO B1107 -4.359 -5.623 10.489 1.00 0.00 C ATOM 0 HA PRO B1107 -1.908 -3.554 11.122 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.497 -6.111 12.106 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.735 -5.082 12.799 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.025 -7.287 10.768 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.029 -6.935 12.161 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.752 -6.182 9.640 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.216 -5.249 11.049 1.00 0.00 H new ATOM 101 N LEU B1108 0.186 -4.634 10.271 1.00 0.00 N ATOM 102 CA LEU B1108 1.375 -4.990 9.507 1.00 0.00 C ATOM 103 C LEU B1108 2.012 -6.264 10.054 1.00 0.00 C ATOM 104 O LEU B1108 1.980 -6.517 11.258 1.00 0.00 O ATOM 105 CB LEU B1108 2.394 -3.847 9.541 1.00 0.00 C ATOM 106 CG LEU B1108 1.977 -2.580 8.793 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.927 -1.435 9.111 1.00 0.00 C ATOM 108 CD2 LEU B1108 1.933 -2.837 7.294 1.00 0.00 C ATOM 0 H LEU B1108 0.375 -4.109 11.125 1.00 0.00 H new ATOM 0 HA LEU B1108 1.071 -5.167 8.475 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.590 -3.587 10.581 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.333 -4.206 9.120 1.00 0.00 H new ATOM 0 HG LEU B1108 0.977 -2.298 9.124 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.614 -0.542 8.570 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.910 -1.235 10.182 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.938 -1.707 8.809 1.00 0.00 H new ATOM 0 HD21 LEU B1108 1.634 -1.925 6.777 1.00 0.00 H new ATOM 0 HD22 LEU B1108 2.920 -3.144 6.948 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.213 -3.627 7.081 1.00 0.00 H new ATOM 120 N ILE B1109 2.591 -7.063 9.163 1.00 0.00 N ATOM 121 CA ILE B1109 3.238 -8.310 9.559 1.00 0.00 C ATOM 122 C ILE B1109 4.736 -8.262 9.277 1.00 0.00 C ATOM 123 O ILE B1109 5.156 -8.042 8.142 1.00 0.00 O ATOM 124 CB ILE B1109 2.628 -9.531 8.834 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.113 -9.144 7.449 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.505 -10.131 9.664 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.838 -10.332 6.552 1.00 0.00 C ATOM 0 H ILE B1109 2.626 -6.870 8.162 1.00 0.00 H new ATOM 0 HA ILE B1109 3.071 -8.421 10.630 1.00 0.00 H new ATOM 0 HB ILE B1109 3.412 -10.278 8.709 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.197 -8.563 7.560 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.845 -8.496 6.966 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.085 -10.990 9.141 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.897 -10.450 10.630 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.727 -9.384 9.818 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.475 -9.982 5.586 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.757 -10.901 6.410 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.084 -10.969 7.013 1.00 0.00 H new ATOM 139 N SER B1110 5.537 -8.470 10.316 1.00 0.00 N ATOM 140 CA SER B1110 6.988 -8.451 10.175 1.00 0.00 C ATOM 141 C SER B1110 7.515 -9.825 9.772 1.00 0.00 C ATOM 142 O SER B1110 7.168 -10.837 10.383 1.00 0.00 O ATOM 143 CB SER B1110 7.645 -8.005 11.482 1.00 0.00 C ATOM 144 OG SER B1110 6.843 -8.347 12.599 1.00 0.00 O ATOM 0 H SER B1110 5.207 -8.653 11.263 1.00 0.00 H new ATOM 0 HA SER B1110 7.240 -7.739 9.389 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.625 -8.472 11.578 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.806 -6.927 11.462 1.00 0.00 H new ATOM 0 HG SER B1110 7.286 -8.053 13.422 1.00 0.00 H new ATOM 150 N SER B1111 8.352 -9.854 8.740 1.00 0.00 N ATOM 151 CA SER B1111 8.925 -11.104 8.255 1.00 0.00 C ATOM 152 C SER B1111 10.450 -11.039 8.254 1.00 0.00 C ATOM 153 O SER B1111 11.048 -10.302 7.471 1.00 0.00 O ATOM 154 CB SER B1111 8.415 -11.411 6.846 1.00 0.00 C ATOM 155 OG SER B1111 8.928 -10.485 5.904 1.00 0.00 O ATOM 0 H SER B1111 8.648 -9.026 8.224 1.00 0.00 H new ATOM 0 HA SER B1111 8.613 -11.903 8.928 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.707 -12.422 6.563 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.326 -11.379 6.835 1.00 0.00 H new ATOM 0 HG SER B1111 9.753 -10.087 6.252 1.00 0.00 H new ATOM 243 N SER A 662 11.690 -3.509 0.192 1.00 0.00 N ATOM 244 CA SER A 662 11.681 -2.078 -0.088 1.00 0.00 C ATOM 245 C SER A 662 10.359 -1.447 0.334 1.00 0.00 C ATOM 246 O SER A 662 9.285 -1.958 0.015 1.00 0.00 O ATOM 247 CB SER A 662 11.933 -1.825 -1.574 1.00 0.00 C ATOM 248 OG SER A 662 11.504 -2.924 -2.360 1.00 0.00 O ATOM 0 HA SER A 662 12.481 -1.616 0.491 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.407 -0.923 -1.887 1.00 0.00 H new ATOM 0 HB3 SER A 662 12.996 -1.648 -1.741 1.00 0.00 H new ATOM 0 HG SER A 662 11.314 -3.688 -1.777 1.00 0.00 H new ATOM 254 N CYS A 663 10.444 -0.334 1.055 1.00 0.00 N ATOM 255 CA CYS A 663 9.260 0.372 1.527 1.00 0.00 C ATOM 256 C CYS A 663 8.506 1.019 0.369 1.00 0.00 C ATOM 257 O CYS A 663 9.081 1.778 -0.411 1.00 0.00 O ATOM 258 CB CYS A 663 9.667 1.439 2.541 1.00 0.00 C ATOM 259 SG CYS A 663 8.341 1.965 3.648 1.00 0.00 S ATOM 0 H CYS A 663 11.326 0.100 1.326 1.00 0.00 H new ATOM 0 HA CYS A 663 8.597 -0.351 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.493 1.056 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.041 2.310 2.003 1.00 0.00 H new ATOM 0 HG CYS A 663 8.663 3.094 4.205 1.00 0.00 H new ATOM 264 N TRP A 664 7.218 0.713 0.262 1.00 0.00 N ATOM 265 CA TRP A 664 6.386 1.265 -0.802 1.00 0.00 C ATOM 266 C TRP A 664 6.265 2.786 -0.687 1.00 0.00 C ATOM 267 O TRP A 664 5.939 3.466 -1.660 1.00 0.00 O ATOM 268 CB TRP A 664 4.991 0.634 -0.769 1.00 0.00 C ATOM 269 CG TRP A 664 4.968 -0.790 -1.242 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.956 -1.719 -1.083 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.906 -1.446 -1.947 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.574 -2.913 -1.646 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.321 -2.771 -2.182 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.644 -1.047 -2.402 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.522 -3.696 -2.850 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.853 -1.967 -3.066 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.295 -3.277 -3.284 1.00 0.00 C ATOM 0 H TRP A 664 6.727 0.086 0.899 1.00 0.00 H new ATOM 0 HA TRP A 664 6.868 1.031 -1.751 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.605 0.677 0.250 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.318 1.226 -1.390 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.899 -1.542 -0.588 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.133 -3.766 -1.662 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.294 -0.039 -2.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.860 -4.708 -3.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.878 -1.670 -3.422 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.653 -3.971 -3.806 1.00 0.00 H new ATOM 288 N ASN A 665 6.522 3.310 0.511 1.00 0.00 N ATOM 289 CA ASN A 665 6.433 4.747 0.760 1.00 0.00 C ATOM 290 C ASN A 665 7.818 5.396 0.791 1.00 0.00 C ATOM 291 O ASN A 665 8.128 6.257 -0.031 1.00 0.00 O ATOM 292 CB ASN A 665 5.703 5.003 2.087 1.00 0.00 C ATOM 293 CG ASN A 665 6.013 6.367 2.681 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.708 7.401 2.087 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.630 6.373 3.857 1.00 0.00 N ATOM 0 H ASN A 665 6.794 2.759 1.325 1.00 0.00 H new ATOM 0 HA ASN A 665 5.870 5.197 -0.058 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.628 4.918 1.926 1.00 0.00 H new ATOM 0 HB3 ASN A 665 5.980 4.229 2.803 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.870 7.259 4.303 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.864 5.492 4.314 1.00 0.00 H new ATOM 302 N CYS A 666 8.639 4.985 1.754 1.00 0.00 N ATOM 303 CA CYS A 666 9.984 5.535 1.903 1.00 0.00 C ATOM 304 C CYS A 666 10.782 5.423 0.606 1.00 0.00 C ATOM 305 O CYS A 666 11.191 6.433 0.033 1.00 0.00 O ATOM 306 CB CYS A 666 10.729 4.830 3.038 1.00 0.00 C ATOM 307 SG CYS A 666 10.176 5.306 4.692 1.00 0.00 S ATOM 0 H CYS A 666 8.397 4.273 2.443 1.00 0.00 H new ATOM 0 HA CYS A 666 9.881 6.592 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.609 3.753 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.794 5.044 2.947 1.00 0.00 H new ATOM 0 HG CYS A 666 10.264 4.284 5.490 1.00 0.00 H new ATOM 312 N GLY A 667 11.008 4.195 0.146 1.00 0.00 N ATOM 313 CA GLY A 667 11.761 3.993 -1.077 1.00 0.00 C ATOM 314 C GLY A 667 13.182 3.535 -0.811 1.00 0.00 C ATOM 315 O GLY A 667 14.062 3.704 -1.655 1.00 0.00 O ATOM 0 H GLY A 667 10.684 3.340 0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.253 3.253 -1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.782 4.923 -1.645 1.00 0.00 H new ATOM 319 N ARG A 668 13.406 2.955 0.364 1.00 0.00 N ATOM 320 CA ARG A 668 14.730 2.471 0.739 1.00 0.00 C ATOM 321 C ARG A 668 14.674 1.002 1.144 1.00 0.00 C ATOM 322 O ARG A 668 15.256 0.143 0.480 1.00 0.00 O ATOM 323 CB ARG A 668 15.297 3.311 1.886 1.00 0.00 C ATOM 324 CG ARG A 668 16.324 4.337 1.438 1.00 0.00 C ATOM 325 CD ARG A 668 16.815 5.182 2.603 1.00 0.00 C ATOM 326 NE ARG A 668 16.227 6.519 2.596 1.00 0.00 N ATOM 327 CZ ARG A 668 16.199 7.324 3.656 1.00 0.00 C ATOM 328 NH1 ARG A 668 16.724 6.930 4.810 1.00 0.00 N ATOM 329 NH2 ARG A 668 15.644 8.525 3.562 1.00 0.00 N ATOM 0 H ARG A 668 12.687 2.809 1.073 1.00 0.00 H new ATOM 0 HA ARG A 668 15.386 2.566 -0.127 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.478 3.825 2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.755 2.647 2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.169 3.828 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 668 15.886 4.984 0.678 1.00 0.00 H new ATOM 0 HD2 ARG A 668 16.570 4.683 3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 668 17.901 5.263 2.559 1.00 0.00 H new ATOM 0 HE ARG A 668 15.813 6.856 1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 668 17.151 6.007 4.887 1.00 0.00 H new ATOM 0 HH12 ARG A 668 16.700 7.550 5.619 1.00 0.00 H new ATOM 0 HH21 ARG A 668 15.239 8.832 2.678 1.00 0.00 H new ATOM 0 HH22 ARG A 668 15.622 9.142 4.374 1.00 0.00 H new ATOM 343 N LYS A 669 13.971 0.718 2.236 1.00 0.00 N ATOM 344 CA LYS A 669 13.841 -0.650 2.724 1.00 0.00 C ATOM 345 C LYS A 669 12.616 -0.798 3.624 1.00 0.00 C ATOM 346 O LYS A 669 12.181 0.160 4.263 1.00 0.00 O ATOM 347 CB LYS A 669 15.108 -1.066 3.480 1.00 0.00 C ATOM 348 CG LYS A 669 15.224 -0.461 4.870 1.00 0.00 C ATOM 349 CD LYS A 669 14.492 -1.302 5.906 1.00 0.00 C ATOM 350 CE LYS A 669 15.463 -2.060 6.798 1.00 0.00 C ATOM 351 NZ LYS A 669 15.829 -3.382 6.221 1.00 0.00 N ATOM 0 H LYS A 669 13.484 1.416 2.798 1.00 0.00 H new ATOM 0 HA LYS A 669 13.710 -1.306 1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.128 -2.153 3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.980 -0.776 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.275 -0.377 5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.814 0.549 4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.861 -0.658 6.519 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.832 -2.008 5.402 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.364 -1.464 6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 669 15.016 -2.204 7.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 16.492 -3.867 6.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.972 -3.960 6.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 16.279 -3.243 5.294 1.00 0.00 H new ATOM 365 N ALA A 670 12.070 -2.008 3.669 1.00 0.00 N ATOM 366 CA ALA A 670 10.898 -2.293 4.491 1.00 0.00 C ATOM 367 C ALA A 670 11.001 -3.672 5.135 1.00 0.00 C ATOM 368 O ALA A 670 11.513 -4.613 4.527 1.00 0.00 O ATOM 369 CB ALA A 670 9.631 -2.191 3.655 1.00 0.00 C ATOM 0 H ALA A 670 12.421 -2.810 3.145 1.00 0.00 H new ATOM 0 HA ALA A 670 10.854 -1.552 5.289 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.764 -2.406 4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.544 -1.184 3.248 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.676 -2.910 2.837 1.00 0.00 H new ATOM 375 N SER A 671 10.523 -3.784 6.372 1.00 0.00 N ATOM 376 CA SER A 671 10.573 -5.048 7.102 1.00 0.00 C ATOM 377 C SER A 671 9.177 -5.535 7.489 1.00 0.00 C ATOM 378 O SER A 671 9.022 -6.641 8.008 1.00 0.00 O ATOM 379 CB SER A 671 11.437 -4.897 8.356 1.00 0.00 C ATOM 380 OG SER A 671 12.356 -5.970 8.474 1.00 0.00 O ATOM 0 H SER A 671 10.097 -3.015 6.890 1.00 0.00 H new ATOM 0 HA SER A 671 11.015 -5.793 6.441 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.979 -3.952 8.316 1.00 0.00 H new ATOM 0 HB3 SER A 671 10.799 -4.862 9.239 1.00 0.00 H new ATOM 0 HG SER A 671 12.897 -5.850 9.282 1.00 0.00 H new ATOM 386 N GLU A 672 8.159 -4.714 7.235 1.00 0.00 N ATOM 387 CA GLU A 672 6.786 -5.086 7.563 1.00 0.00 C ATOM 388 C GLU A 672 5.990 -5.352 6.291 1.00 0.00 C ATOM 389 O GLU A 672 6.347 -4.879 5.212 1.00 0.00 O ATOM 390 CB GLU A 672 6.099 -3.992 8.388 1.00 0.00 C ATOM 391 CG GLU A 672 7.020 -3.278 9.368 1.00 0.00 C ATOM 392 CD GLU A 672 6.906 -3.825 10.779 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.694 -5.048 10.926 1.00 0.00 O ATOM 394 OE2 GLU A 672 7.026 -3.031 11.735 1.00 0.00 O ATOM 0 H GLU A 672 8.259 -3.794 6.806 1.00 0.00 H new ATOM 0 HA GLU A 672 6.820 -5.997 8.161 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.669 -3.256 7.708 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.272 -4.436 8.942 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.051 -3.373 9.027 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.783 -2.214 9.374 1.00 0.00 H new ATOM 401 N THR A 673 4.921 -6.128 6.423 1.00 0.00 N ATOM 402 CA THR A 673 4.085 -6.479 5.282 1.00 0.00 C ATOM 403 C THR A 673 2.605 -6.262 5.583 1.00 0.00 C ATOM 404 O THR A 673 2.129 -6.563 6.675 1.00 0.00 O ATOM 405 CB THR A 673 4.335 -7.936 4.875 1.00 0.00 C ATOM 406 OG1 THR A 673 5.676 -8.112 4.454 1.00 0.00 O ATOM 407 CG2 THR A 673 3.437 -8.413 3.752 1.00 0.00 C ATOM 0 H THR A 673 4.613 -6.526 7.310 1.00 0.00 H new ATOM 0 HA THR A 673 4.355 -5.823 4.455 1.00 0.00 H new ATOM 0 HB THR A 673 4.115 -8.525 5.766 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.819 -9.048 4.199 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.669 -9.452 3.517 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.395 -8.336 4.062 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.600 -7.796 2.869 1.00 0.00 H new ATOM 415 N CYS A 674 1.882 -5.737 4.604 1.00 0.00 N ATOM 416 CA CYS A 674 0.455 -5.487 4.757 1.00 0.00 C ATOM 417 C CYS A 674 -0.307 -6.809 4.843 1.00 0.00 C ATOM 418 O CYS A 674 -0.459 -7.515 3.848 1.00 0.00 O ATOM 419 CB CYS A 674 -0.056 -4.654 3.580 1.00 0.00 C ATOM 420 SG CYS A 674 -1.844 -4.387 3.567 1.00 0.00 S ATOM 0 H CYS A 674 2.260 -5.475 3.694 1.00 0.00 H new ATOM 0 HA CYS A 674 0.289 -4.932 5.680 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.443 -3.685 3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.231 -5.147 2.651 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.098 -3.167 3.198 1.00 0.00 H new ATOM 425 N SER A 675 -0.771 -7.141 6.045 1.00 0.00 N ATOM 426 CA SER A 675 -1.504 -8.384 6.273 1.00 0.00 C ATOM 427 C SER A 675 -2.860 -8.391 5.565 1.00 0.00 C ATOM 428 O SER A 675 -3.524 -9.426 5.498 1.00 0.00 O ATOM 429 CB SER A 675 -1.703 -8.612 7.771 1.00 0.00 C ATOM 430 OG SER A 675 -2.765 -7.817 8.271 1.00 0.00 O ATOM 0 H SER A 675 -0.652 -6.565 6.878 1.00 0.00 H new ATOM 0 HA SER A 675 -0.906 -9.193 5.854 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.914 -9.665 7.957 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.783 -8.372 8.304 1.00 0.00 H new ATOM 0 HG SER A 675 -2.421 -6.936 8.528 1.00 0.00 H new ATOM 436 N GLY A 676 -3.270 -7.241 5.036 1.00 0.00 N ATOM 437 CA GLY A 676 -4.545 -7.160 4.345 1.00 0.00 C ATOM 438 C GLY A 676 -4.486 -7.767 2.958 1.00 0.00 C ATOM 439 O GLY A 676 -5.338 -8.577 2.592 1.00 0.00 O ATOM 0 H GLY A 676 -2.745 -6.368 5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.307 -7.673 4.932 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.850 -6.116 4.270 1.00 0.00 H new ATOM 443 N CYS A 677 -3.476 -7.383 2.186 1.00 0.00 N ATOM 444 CA CYS A 677 -3.307 -7.904 0.835 1.00 0.00 C ATOM 445 C CYS A 677 -2.084 -8.818 0.745 1.00 0.00 C ATOM 446 O CYS A 677 -1.902 -9.525 -0.246 1.00 0.00 O ATOM 447 CB CYS A 677 -3.171 -6.754 -0.164 1.00 0.00 C ATOM 448 SG CYS A 677 -1.842 -5.593 0.226 1.00 0.00 S ATOM 0 H CYS A 677 -2.762 -6.713 2.472 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.192 -8.490 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.998 -7.168 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.114 -6.209 -0.206 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.917 -5.252 1.478 1.00 0.00 H new ATOM 453 N ASN A 678 -1.248 -8.795 1.782 1.00 0.00 N ATOM 454 CA ASN A 678 -0.043 -9.617 1.814 1.00 0.00 C ATOM 455 C ASN A 678 0.882 -9.278 0.648 1.00 0.00 C ATOM 456 O ASN A 678 1.696 -10.101 0.230 1.00 0.00 O ATOM 457 CB ASN A 678 -0.412 -11.102 1.772 1.00 0.00 C ATOM 458 CG ASN A 678 -0.402 -11.737 3.149 1.00 0.00 C ATOM 459 OD1 ASN A 678 -0.959 -11.192 4.102 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.232 -12.899 3.259 1.00 0.00 N ATOM 0 H ASN A 678 -1.384 -8.216 2.610 1.00 0.00 H new ATOM 0 HA ASN A 678 0.484 -9.406 2.744 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.401 -11.216 1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.289 -11.630 1.126 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.271 -13.376 4.160 1.00 0.00 H new ATOM 0 HD22 ASN A 678 0.680 -13.315 2.442 1.00 0.00 H new ATOM 467 N THR A 679 0.741 -8.066 0.115 1.00 0.00 N ATOM 468 CA THR A 679 1.557 -7.635 -1.015 1.00 0.00 C ATOM 469 C THR A 679 2.347 -6.368 -0.702 1.00 0.00 C ATOM 470 O THR A 679 3.487 -6.209 -1.138 1.00 0.00 O ATOM 471 CB THR A 679 0.668 -7.400 -2.239 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.001 -8.592 -2.609 1.00 0.00 O ATOM 473 CG2 THR A 679 1.427 -6.904 -3.451 1.00 0.00 C ATOM 0 H THR A 679 0.073 -7.370 0.446 1.00 0.00 H new ATOM 0 HA THR A 679 2.274 -8.429 -1.223 1.00 0.00 H new ATOM 0 HB THR A 679 -0.038 -6.627 -1.935 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.586 -8.879 -1.877 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.734 -6.759 -4.280 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.912 -5.957 -3.214 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.182 -7.638 -3.733 1.00 0.00 H new ATOM 481 N ALA A 680 1.727 -5.466 0.051 1.00 0.00 N ATOM 482 CA ALA A 680 2.365 -4.206 0.417 1.00 0.00 C ATOM 483 C ALA A 680 3.441 -4.408 1.477 1.00 0.00 C ATOM 484 O ALA A 680 3.398 -5.367 2.248 1.00 0.00 O ATOM 485 CB ALA A 680 1.321 -3.214 0.905 1.00 0.00 C ATOM 0 H ALA A 680 0.783 -5.584 0.420 1.00 0.00 H new ATOM 0 HA ALA A 680 2.851 -3.806 -0.473 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.808 -2.277 1.176 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.595 -3.030 0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.810 -3.623 1.777 1.00 0.00 H new ATOM 491 N ARG A 681 4.402 -3.490 1.512 1.00 0.00 N ATOM 492 CA ARG A 681 5.490 -3.554 2.480 1.00 0.00 C ATOM 493 C ARG A 681 5.792 -2.169 3.044 1.00 0.00 C ATOM 494 O ARG A 681 5.751 -1.174 2.322 1.00 0.00 O ATOM 495 CB ARG A 681 6.746 -4.129 1.823 1.00 0.00 C ATOM 496 CG ARG A 681 6.621 -5.596 1.448 1.00 0.00 C ATOM 497 CD ARG A 681 7.155 -6.497 2.548 1.00 0.00 C ATOM 498 NE ARG A 681 8.614 -6.466 2.619 1.00 0.00 N ATOM 499 CZ ARG A 681 9.346 -7.398 3.225 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.761 -8.435 3.813 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.667 -7.293 3.243 1.00 0.00 N ATOM 0 H ARG A 681 4.449 -2.691 0.879 1.00 0.00 H new ATOM 0 HA ARG A 681 5.182 -4.205 3.298 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.973 -3.552 0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.589 -4.007 2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.575 -5.836 1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.167 -5.785 0.524 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.738 -6.186 3.506 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.822 -7.520 2.373 1.00 0.00 H new ATOM 0 HE ARG A 681 9.100 -5.685 2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.745 -8.521 3.802 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.328 -9.146 4.276 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.122 -6.499 2.793 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.229 -8.007 3.707 1.00 0.00 H new ATOM 515 N TYR A 682 6.098 -2.112 4.336 1.00 0.00 N ATOM 516 CA TYR A 682 6.410 -0.846 4.993 1.00 0.00 C ATOM 517 C TYR A 682 7.338 -1.069 6.183 1.00 0.00 C ATOM 518 O TYR A 682 7.286 -2.112 6.832 1.00 0.00 O ATOM 519 CB TYR A 682 5.125 -0.154 5.449 1.00 0.00 C ATOM 520 CG TYR A 682 4.238 0.284 4.305 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.526 1.431 3.576 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.113 -0.451 3.952 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.721 1.833 2.529 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.302 -0.055 2.905 1.00 0.00 C ATOM 525 CZ TYR A 682 2.609 1.087 2.198 1.00 0.00 C ATOM 526 OH TYR A 682 1.804 1.484 1.154 1.00 0.00 O ATOM 0 H TYR A 682 6.137 -2.926 4.949 1.00 0.00 H new ATOM 0 HA TYR A 682 6.920 -0.205 4.274 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.565 -0.832 6.093 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.384 0.717 6.051 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.395 2.019 3.833 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.868 -1.346 4.505 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.961 2.727 1.972 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.432 -0.638 2.642 1.00 0.00 H new ATOM 0 HH TYR A 682 1.065 0.849 1.051 1.00 0.00 H new ATOM 536 N CYS A 683 8.190 -0.090 6.465 1.00 0.00 N ATOM 537 CA CYS A 683 9.123 -0.197 7.578 1.00 0.00 C ATOM 538 C CYS A 683 8.540 0.415 8.853 1.00 0.00 C ATOM 539 O CYS A 683 9.013 0.133 9.954 1.00 0.00 O ATOM 540 CB CYS A 683 10.456 0.473 7.229 1.00 0.00 C ATOM 541 SG CYS A 683 10.374 2.271 7.074 1.00 0.00 S ATOM 0 H CYS A 683 8.253 0.783 5.941 1.00 0.00 H new ATOM 0 HA CYS A 683 9.300 -1.257 7.762 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.187 0.220 7.997 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.823 0.057 6.291 1.00 0.00 H new ATOM 0 HG CYS A 683 9.136 2.637 6.922 1.00 0.00 H new ATOM 546 N GLY A 684 7.512 1.251 8.705 1.00 0.00 N ATOM 547 CA GLY A 684 6.900 1.875 9.864 1.00 0.00 C ATOM 548 C GLY A 684 5.434 2.199 9.650 1.00 0.00 C ATOM 549 O GLY A 684 5.003 2.446 8.523 1.00 0.00 O ATOM 0 H GLY A 684 7.096 1.505 7.809 1.00 0.00 H new ATOM 0 HA2 GLY A 684 6.999 1.212 10.723 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.439 2.791 10.105 1.00 0.00 H new ATOM 553 N SER A 685 4.664 2.194 10.736 1.00 0.00 N ATOM 554 CA SER A 685 3.234 2.485 10.671 1.00 0.00 C ATOM 555 C SER A 685 2.961 3.758 9.875 1.00 0.00 C ATOM 556 O SER A 685 1.947 3.866 9.186 1.00 0.00 O ATOM 557 CB SER A 685 2.657 2.621 12.082 1.00 0.00 C ATOM 558 OG SER A 685 3.572 3.271 12.946 1.00 0.00 O ATOM 0 H SER A 685 5.008 1.991 11.674 1.00 0.00 H new ATOM 0 HA SER A 685 2.748 1.654 10.160 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.725 3.184 12.044 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.417 1.634 12.477 1.00 0.00 H new ATOM 0 HG SER A 685 3.179 3.347 13.841 1.00 0.00 H new ATOM 564 N PHE A 686 3.873 4.719 9.968 1.00 0.00 N ATOM 565 CA PHE A 686 3.729 5.980 9.249 1.00 0.00 C ATOM 566 C PHE A 686 3.822 5.751 7.744 1.00 0.00 C ATOM 567 O PHE A 686 3.091 6.362 6.965 1.00 0.00 O ATOM 568 CB PHE A 686 4.804 6.974 9.700 1.00 0.00 C ATOM 569 CG PHE A 686 4.832 8.244 8.896 1.00 0.00 C ATOM 570 CD1 PHE A 686 5.503 8.297 7.685 1.00 0.00 C ATOM 571 CD2 PHE A 686 4.188 9.383 9.352 1.00 0.00 C ATOM 572 CE1 PHE A 686 5.532 9.462 6.943 1.00 0.00 C ATOM 573 CE2 PHE A 686 4.213 10.552 8.614 1.00 0.00 C ATOM 574 CZ PHE A 686 4.886 10.592 7.408 1.00 0.00 C ATOM 0 H PHE A 686 4.719 4.650 10.533 1.00 0.00 H new ATOM 0 HA PHE A 686 2.748 6.397 9.476 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.639 7.222 10.748 1.00 0.00 H new ATOM 0 HB3 PHE A 686 5.780 6.493 9.636 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.009 7.417 7.317 1.00 0.00 H new ATOM 0 HD2 PHE A 686 3.661 9.357 10.294 1.00 0.00 H new ATOM 0 HE1 PHE A 686 6.059 9.490 6.001 1.00 0.00 H new ATOM 0 HE2 PHE A 686 3.707 11.433 8.980 1.00 0.00 H new ATOM 0 HZ PHE A 686 4.907 11.504 6.830 1.00 0.00 H new ATOM 584 N CYS A 687 4.739 4.880 7.343 1.00 0.00 N ATOM 585 CA CYS A 687 4.947 4.579 5.933 1.00 0.00 C ATOM 586 C CYS A 687 3.711 3.951 5.301 1.00 0.00 C ATOM 587 O CYS A 687 3.302 4.337 4.206 1.00 0.00 O ATOM 588 CB CYS A 687 6.149 3.654 5.769 1.00 0.00 C ATOM 589 SG CYS A 687 7.606 4.189 6.693 1.00 0.00 S ATOM 0 H CYS A 687 5.352 4.368 7.977 1.00 0.00 H new ATOM 0 HA CYS A 687 5.139 5.520 5.417 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.872 2.651 6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.404 3.588 4.711 1.00 0.00 H new ATOM 0 HG CYS A 687 8.454 4.747 5.881 1.00 0.00 H new ATOM 594 N GLN A 688 3.118 2.982 5.988 1.00 0.00 N ATOM 595 CA GLN A 688 1.933 2.314 5.471 1.00 0.00 C ATOM 596 C GLN A 688 0.777 3.302 5.322 1.00 0.00 C ATOM 597 O GLN A 688 0.027 3.245 4.349 1.00 0.00 O ATOM 598 CB GLN A 688 1.538 1.130 6.361 1.00 0.00 C ATOM 599 CG GLN A 688 0.974 1.515 7.719 1.00 0.00 C ATOM 600 CD GLN A 688 -0.385 0.896 7.979 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.261 1.523 8.573 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.567 -0.343 7.536 1.00 0.00 N ATOM 0 H GLN A 688 3.436 2.644 6.897 1.00 0.00 H new ATOM 0 HA GLN A 688 2.169 1.921 4.482 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.798 0.528 5.833 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.414 0.499 6.512 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.668 1.202 8.499 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.893 2.600 7.781 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.187 -0.826 7.048 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.461 -0.811 7.684 1.00 0.00 H new ATOM 611 N HIS A 689 0.643 4.212 6.283 1.00 0.00 N ATOM 612 CA HIS A 689 -0.415 5.216 6.248 1.00 0.00 C ATOM 613 C HIS A 689 -0.160 6.243 5.150 1.00 0.00 C ATOM 614 O HIS A 689 -1.091 6.711 4.494 1.00 0.00 O ATOM 615 CB HIS A 689 -0.529 5.915 7.602 1.00 0.00 C ATOM 616 CG HIS A 689 -1.497 5.254 8.530 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.166 4.084 8.418 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.877 5.798 9.739 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.932 3.943 9.550 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.738 4.990 10.331 1.00 0.00 N flip ATOM 0 H HIS A 689 1.255 4.274 7.097 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.354 4.708 6.030 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.454 5.942 8.073 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.836 6.949 7.444 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.526 6.738 10.139 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.586 3.111 9.766 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.178 5.148 11.237 1.00 0.00 H new ATOM 629 N LYS A 690 1.108 6.595 4.960 1.00 0.00 N ATOM 630 CA LYS A 690 1.491 7.573 3.946 1.00 0.00 C ATOM 631 C LYS A 690 1.026 7.136 2.561 1.00 0.00 C ATOM 632 O LYS A 690 0.364 7.888 1.845 1.00 0.00 O ATOM 633 CB LYS A 690 3.011 7.761 3.945 1.00 0.00 C ATOM 634 CG LYS A 690 3.466 9.128 3.453 1.00 0.00 C ATOM 635 CD LYS A 690 2.831 9.493 2.119 1.00 0.00 C ATOM 636 CE LYS A 690 3.199 8.500 1.025 1.00 0.00 C ATOM 637 NZ LYS A 690 4.172 9.078 0.057 1.00 0.00 N ATOM 0 H LYS A 690 1.889 6.217 5.496 1.00 0.00 H new ATOM 0 HA LYS A 690 1.008 8.520 4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.386 7.607 4.957 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.461 6.992 3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.211 9.884 4.195 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.551 9.134 3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.747 9.526 2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.152 10.492 1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.624 7.603 1.476 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.298 8.193 0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.061 8.613 -0.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.996 10.098 -0.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.140 8.927 0.406 1.00 0.00 H new ATOM 651 N ASP A 691 1.375 5.908 2.197 1.00 0.00 N ATOM 652 CA ASP A 691 0.991 5.362 0.902 1.00 0.00 C ATOM 653 C ASP A 691 -0.411 4.758 0.957 1.00 0.00 C ATOM 654 O ASP A 691 -0.985 4.411 -0.074 1.00 0.00 O ATOM 655 CB ASP A 691 1.996 4.301 0.453 1.00 0.00 C ATOM 656 CG ASP A 691 3.133 4.887 -0.360 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.735 5.882 0.093 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.421 4.351 -1.452 1.00 0.00 O ATOM 0 H ASP A 691 1.922 5.273 2.779 1.00 0.00 H new ATOM 0 HA ASP A 691 0.987 6.179 0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.403 3.796 1.329 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.481 3.545 -0.140 1.00 0.00 H new ATOM 663 N TRP A 692 -0.958 4.625 2.165 1.00 0.00 N ATOM 664 CA TRP A 692 -2.289 4.055 2.348 1.00 0.00 C ATOM 665 C TRP A 692 -3.294 4.641 1.358 1.00 0.00 C ATOM 666 O TRP A 692 -4.109 3.913 0.791 1.00 0.00 O ATOM 667 CB TRP A 692 -2.771 4.286 3.782 1.00 0.00 C ATOM 668 CG TRP A 692 -4.128 3.712 4.060 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.143 4.308 4.753 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.618 2.428 3.655 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.233 3.474 4.802 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.936 2.316 4.134 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.073 1.362 2.932 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.716 1.184 3.914 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.848 0.239 2.714 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.157 0.158 3.203 1.00 0.00 C ATOM 0 H TRP A 692 -0.498 4.905 3.031 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.219 2.984 2.159 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.052 3.847 4.473 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.791 5.357 3.981 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.095 5.291 5.197 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.119 3.683 5.261 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.064 1.416 2.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.726 1.118 4.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.437 -0.590 2.157 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.738 -0.733 3.015 1.00 0.00 H new ATOM 687 N GLU A 693 -3.249 5.958 1.166 1.00 0.00 N ATOM 688 CA GLU A 693 -4.174 6.637 0.262 1.00 0.00 C ATOM 689 C GLU A 693 -4.185 6.005 -1.129 1.00 0.00 C ATOM 690 O GLU A 693 -5.250 5.748 -1.690 1.00 0.00 O ATOM 691 CB GLU A 693 -3.823 8.128 0.167 1.00 0.00 C ATOM 692 CG GLU A 693 -3.194 8.544 -1.156 1.00 0.00 C ATOM 693 CD GLU A 693 -2.828 10.016 -1.194 1.00 0.00 C ATOM 694 OE1 GLU A 693 -1.849 10.400 -0.522 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.520 10.782 -1.896 1.00 0.00 O ATOM 0 H GLU A 693 -2.581 6.577 1.625 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.176 6.528 0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.729 8.713 0.324 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.137 8.379 0.976 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.299 7.947 -1.332 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.888 8.325 -1.968 1.00 0.00 H new ATOM 702 N LYS A 694 -3.005 5.768 -1.693 1.00 0.00 N ATOM 703 CA LYS A 694 -2.914 5.183 -3.020 1.00 0.00 C ATOM 704 C LYS A 694 -2.946 3.658 -2.967 1.00 0.00 C ATOM 705 O LYS A 694 -3.501 3.013 -3.856 1.00 0.00 O ATOM 706 CB LYS A 694 -1.647 5.665 -3.728 1.00 0.00 C ATOM 707 CG LYS A 694 -0.368 5.398 -2.953 1.00 0.00 C ATOM 708 CD LYS A 694 0.152 6.660 -2.285 1.00 0.00 C ATOM 709 CE LYS A 694 0.452 7.751 -3.301 1.00 0.00 C ATOM 710 NZ LYS A 694 1.910 8.041 -3.389 1.00 0.00 N ATOM 0 H LYS A 694 -2.107 5.971 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.785 5.512 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -1.579 5.178 -4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.731 6.736 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -0.552 4.634 -2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 694 0.392 5.003 -3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 694 -0.585 7.023 -1.568 1.00 0.00 H new ATOM 0 HD3 LYS A 694 1.056 6.428 -1.722 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.082 7.447 -4.280 1.00 0.00 H new ATOM 0 HE3 LYS A 694 -0.083 8.660 -3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.073 8.790 -4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.258 8.356 -2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.418 7.180 -3.676 1.00 0.00 H new ATOM 724 N HIS A 695 -2.337 3.080 -1.936 1.00 0.00 N ATOM 725 CA HIS A 695 -2.290 1.628 -1.799 1.00 0.00 C ATOM 726 C HIS A 695 -3.671 1.032 -1.531 1.00 0.00 C ATOM 727 O HIS A 695 -4.003 -0.030 -2.058 1.00 0.00 O ATOM 728 CB HIS A 695 -1.330 1.232 -0.676 1.00 0.00 C ATOM 729 CG HIS A 695 -1.292 -0.243 -0.422 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.873 -1.169 -1.350 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.649 -0.951 0.679 1.00 0.00 C ATOM 732 CE1 HIS A 695 -0.986 -2.384 -0.798 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.454 -2.307 0.434 1.00 0.00 N ATOM 0 H HIS A 695 -1.871 3.592 -1.187 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.932 1.226 -2.747 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.327 1.576 -0.927 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.623 1.744 0.241 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -2.025 -0.529 1.599 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.728 -3.307 -1.296 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.635 -3.081 1.074 1.00 0.00 H new ATOM 741 N HIS A 696 -4.466 1.695 -0.698 1.00 0.00 N ATOM 742 CA HIS A 696 -5.794 1.204 -0.350 1.00 0.00 C ATOM 743 C HIS A 696 -6.655 0.941 -1.582 1.00 0.00 C ATOM 744 O HIS A 696 -7.503 0.050 -1.559 1.00 0.00 O ATOM 745 CB HIS A 696 -6.507 2.130 0.646 1.00 0.00 C ATOM 746 CG HIS A 696 -6.966 3.441 0.092 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.687 4.701 0.492 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.849 3.561 -0.958 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.398 5.553 -0.312 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.091 4.842 -1.179 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.213 2.576 -0.250 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.647 0.245 0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.372 1.603 1.050 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.834 2.324 1.481 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.062 4.969 1.252 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.276 2.739 -1.513 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.392 6.631 -0.246 1.00 0.00 H new ATOM 759 N HIS A 697 -6.428 1.677 -2.671 1.00 0.00 N ATOM 760 CA HIS A 697 -7.193 1.443 -3.893 1.00 0.00 C ATOM 761 C HIS A 697 -6.945 0.022 -4.388 1.00 0.00 C ATOM 762 O HIS A 697 -7.820 -0.599 -4.992 1.00 0.00 O ATOM 763 CB HIS A 697 -6.795 2.424 -5.002 1.00 0.00 C ATOM 764 CG HIS A 697 -6.752 3.863 -4.591 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.730 4.750 -4.598 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.855 4.556 -4.140 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.229 5.950 -4.158 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.511 5.808 -3.889 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.736 2.424 -2.732 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.247 1.590 -3.658 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.813 2.141 -5.381 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.498 2.319 -5.828 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.844 4.142 -4.012 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.663 6.863 -4.050 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.133 6.540 -3.545 1.00 0.00 H new ATOM 777 N ILE A 698 -5.736 -0.479 -4.142 1.00 0.00 N ATOM 778 CA ILE A 698 -5.352 -1.819 -4.575 1.00 0.00 C ATOM 779 C ILE A 698 -5.698 -2.870 -3.525 1.00 0.00 C ATOM 780 O ILE A 698 -6.392 -3.844 -3.816 1.00 0.00 O ATOM 781 CB ILE A 698 -3.839 -1.920 -4.872 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.302 -0.622 -5.486 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.562 -3.094 -5.797 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.792 -0.510 -5.430 1.00 0.00 C ATOM 0 H ILE A 698 -5.004 0.026 -3.643 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.916 -2.008 -5.489 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.322 -2.082 -3.926 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.625 -0.559 -6.525 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.742 0.228 -4.963 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.492 -3.154 -5.998 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.894 -4.017 -5.323 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.100 -2.954 -6.734 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.480 0.432 -5.881 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.463 -0.541 -4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.345 -1.340 -5.977 1.00 0.00 H new ATOM 796 N CYS A 699 -5.189 -2.670 -2.308 1.00 0.00 N ATOM 797 CA CYS A 699 -5.412 -3.592 -1.193 1.00 0.00 C ATOM 798 C CYS A 699 -6.810 -4.203 -1.212 1.00 0.00 C ATOM 799 O CYS A 699 -7.750 -3.623 -1.758 1.00 0.00 O ATOM 800 CB CYS A 699 -5.191 -2.863 0.134 1.00 0.00 C ATOM 801 SG CYS A 699 -4.784 -3.954 1.516 1.00 0.00 S ATOM 0 H CYS A 699 -4.611 -1.865 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.697 -4.407 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.387 -2.138 0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.091 -2.301 0.382 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.698 -4.614 1.242 1.00 0.00 H new