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= 1.16 USER MOD Set 1.2: A 677 CYS SG : rot -61:sc= 1.6 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.45! C(o=-4.7!,f=-9.4!) USER MOD Set 1.4: A 699 CYS SG : rot 27:sc= 0.0129 USER MOD Set 2.1: A 696 HIS :FLIP no HD1:sc= -9.02! C(o=-17!,f=-14!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -4.78 F(o=-15!,f=-14) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.12 X(o=-3.1,f=-3.4!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 688 GLN : amide:sc= -2.33 K(o=-3.1,f=-5.7!) USER MOD Set 4.2: A 689 HIS :FLIP no HD1:sc= -0.78 F(o=-5.5,f=-3.1) USER MOD Set 5.1: A 673 THR OG1 : rot 180:sc= -0.674 USER MOD Set 5.2: B1111 SER OG : rot 44:sc= 0.0845 USER MOD Set 6.1: A 663 CYS SG : rot 151:sc= -0.803 USER MOD Set 6.2: A 666 CYS SG : rot 84:sc= 0.625 USER MOD Set 6.3: A 683 CYS SG : rot -19:sc= 1.33 USER MOD Set 6.4: A 687 CYS SG : rot 9:sc= 1.8 USER MOD Single : A 662 SER OG : rot -13:sc= 0.62 USER MOD Single : A 669 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0299) USER MOD Single : A 671 SER OG : rot -3:sc= 0.861 USER MOD Single : A 675 SER OG : rot -89:sc= 1.1 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 62:sc= 0.114 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.459 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.58) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0403 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.195 2.971 8.254 1.00 0.00 N ATOM 46 CA ASN B1104 -8.066 2.404 8.982 1.00 0.00 C ATOM 47 C ASN B1104 -7.576 1.120 8.312 1.00 0.00 C ATOM 48 O ASN B1104 -8.280 0.111 8.303 1.00 0.00 O ATOM 49 CB ASN B1104 -8.462 2.115 10.431 1.00 0.00 C ATOM 50 CG ASN B1104 -9.620 1.141 10.530 1.00 0.00 C ATOM 51 OD1 ASN B1104 -10.783 1.528 10.428 1.00 0.00 O ATOM 52 ND2 ASN B1104 -9.305 -0.135 10.731 1.00 0.00 N ATOM 0 HA ASN B1104 -7.255 3.132 8.971 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -7.603 1.710 10.966 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -8.733 3.049 10.924 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -10.042 -0.836 10.806 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -8.327 -0.412 10.810 1.00 0.00 H new ATOM 59 N PRO B1105 -6.358 1.138 7.738 1.00 0.00 N ATOM 60 CA PRO B1105 -5.788 -0.036 7.067 1.00 0.00 C ATOM 61 C PRO B1105 -5.483 -1.172 8.042 1.00 0.00 C ATOM 62 O PRO B1105 -5.173 -0.931 9.209 1.00 0.00 O ATOM 63 CB PRO B1105 -4.492 0.495 6.448 1.00 0.00 C ATOM 64 CG PRO B1105 -4.138 1.688 7.267 1.00 0.00 C ATOM 65 CD PRO B1105 -5.444 2.294 7.698 1.00 0.00 C ATOM 0 HA PRO B1105 -6.480 -0.460 6.340 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.702 -0.255 6.481 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.635 0.762 5.401 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.535 1.405 8.130 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.550 2.399 6.687 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.362 2.776 8.672 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.786 3.053 6.995 1.00 0.00 H new ATOM 73 N PRO B1106 -5.566 -2.430 7.575 1.00 0.00 N ATOM 74 CA PRO B1106 -5.295 -3.603 8.414 1.00 0.00 C ATOM 75 C PRO B1106 -3.925 -3.527 9.086 1.00 0.00 C ATOM 76 O PRO B1106 -3.123 -2.646 8.778 1.00 0.00 O ATOM 77 CB PRO B1106 -5.341 -4.770 7.424 1.00 0.00 C ATOM 78 CG PRO B1106 -6.190 -4.283 6.301 1.00 0.00 C ATOM 79 CD PRO B1106 -5.927 -2.809 6.196 1.00 0.00 C ATOM 0 HA PRO B1106 -6.011 -3.694 9.231 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.342 -5.035 7.078 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.766 -5.662 7.884 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.937 -4.792 5.371 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.245 -4.479 6.495 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.121 -2.593 5.495 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.806 -2.267 5.847 1.00 0.00 H new ATOM 87 N PRO B1107 -3.639 -4.454 10.018 1.00 0.00 N ATOM 88 CA PRO B1107 -2.360 -4.484 10.734 1.00 0.00 C ATOM 89 C PRO B1107 -1.201 -4.913 9.839 1.00 0.00 C ATOM 90 O PRO B1107 -1.404 -5.554 8.807 1.00 0.00 O ATOM 91 CB PRO B1107 -2.594 -5.518 11.837 1.00 0.00 C ATOM 92 CG PRO B1107 -3.657 -6.411 11.299 1.00 0.00 C ATOM 93 CD PRO B1107 -4.540 -5.541 10.448 1.00 0.00 C ATOM 0 HA PRO B1107 -2.080 -3.499 11.106 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.683 -6.075 12.057 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.909 -5.042 12.766 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.225 -7.221 10.711 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.225 -6.871 12.107 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.943 -6.089 9.596 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.390 -5.158 11.012 1.00 0.00 H new ATOM 101 N LEU B1108 0.013 -4.556 10.243 1.00 0.00 N ATOM 102 CA LEU B1108 1.207 -4.905 9.481 1.00 0.00 C ATOM 103 C LEU B1108 1.853 -6.171 10.035 1.00 0.00 C ATOM 104 O LEU B1108 1.828 -6.416 11.241 1.00 0.00 O ATOM 105 CB LEU B1108 2.214 -3.752 9.512 1.00 0.00 C ATOM 106 CG LEU B1108 2.030 -2.696 8.420 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.898 -1.478 8.702 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.357 -3.280 7.054 1.00 0.00 C ATOM 0 H LEU B1108 0.197 -4.025 11.094 1.00 0.00 H new ATOM 0 HA LEU B1108 0.908 -5.090 8.449 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.151 -3.262 10.483 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.219 -4.166 9.429 1.00 0.00 H new ATOM 0 HG LEU B1108 0.987 -2.381 8.419 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.754 -0.738 7.915 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.617 -1.046 9.662 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.946 -1.777 8.731 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.221 -2.515 6.289 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.391 -3.624 7.043 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.693 -4.120 6.849 1.00 0.00 H new ATOM 120 N ILE B1109 2.437 -6.971 9.147 1.00 0.00 N ATOM 121 CA ILE B1109 3.094 -8.210 9.553 1.00 0.00 C ATOM 122 C ILE B1109 4.594 -8.144 9.283 1.00 0.00 C ATOM 123 O ILE B1109 5.021 -7.922 8.152 1.00 0.00 O ATOM 124 CB ILE B1109 2.504 -9.440 8.825 1.00 0.00 C ATOM 125 CG1 ILE B1109 1.989 -9.061 7.437 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.384 -10.053 9.651 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.670 -10.256 6.565 1.00 0.00 C ATOM 0 H ILE B1109 2.469 -6.784 8.145 1.00 0.00 H new ATOM 0 HA ILE B1109 2.919 -8.321 10.623 1.00 0.00 H new ATOM 0 HB ILE B1109 3.299 -10.176 8.704 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.093 -8.450 7.545 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.736 -8.445 6.937 1.00 0.00 H new ATOM 0 HG21 ILE B1109 0.977 -10.918 9.127 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.775 -10.366 10.619 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.596 -9.315 9.800 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.310 -9.913 5.595 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.569 -10.856 6.427 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.901 -10.861 7.044 1.00 0.00 H new ATOM 139 N SER B1110 5.389 -8.339 10.331 1.00 0.00 N ATOM 140 CA SER B1110 6.841 -8.301 10.202 1.00 0.00 C ATOM 141 C SER B1110 7.387 -9.657 9.770 1.00 0.00 C ATOM 142 O SER B1110 7.074 -10.684 10.371 1.00 0.00 O ATOM 143 CB SER B1110 7.482 -7.879 11.525 1.00 0.00 C ATOM 144 OG SER B1110 6.762 -8.398 12.629 1.00 0.00 O ATOM 0 H SER B1110 5.053 -8.524 11.276 1.00 0.00 H new ATOM 0 HA SER B1110 7.091 -7.568 9.435 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.513 -8.231 11.562 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.514 -6.791 11.587 1.00 0.00 H new ATOM 0 HG SER B1110 7.193 -8.115 13.463 1.00 0.00 H new ATOM 150 N SER B1111 8.205 -9.653 8.722 1.00 0.00 N ATOM 151 CA SER B1111 8.796 -10.884 8.209 1.00 0.00 C ATOM 152 C SER B1111 10.311 -10.750 8.085 1.00 0.00 C ATOM 153 O SER B1111 10.810 -9.983 7.263 1.00 0.00 O ATOM 154 CB SER B1111 8.191 -11.236 6.849 1.00 0.00 C ATOM 155 OG SER B1111 8.116 -10.094 6.012 1.00 0.00 O ATOM 0 H SER B1111 8.473 -8.812 8.212 1.00 0.00 H new ATOM 0 HA SER B1111 8.577 -11.685 8.915 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.795 -12.005 6.367 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.194 -11.654 6.988 1.00 0.00 H new ATOM 0 HG SER B1111 8.953 -9.588 6.073 1.00 0.00 H new ATOM 243 N SER A 662 11.673 -3.449 -0.013 1.00 0.00 N ATOM 244 CA SER A 662 11.713 -1.999 -0.158 1.00 0.00 C ATOM 245 C SER A 662 10.391 -1.371 0.264 1.00 0.00 C ATOM 246 O SER A 662 9.319 -1.832 -0.131 1.00 0.00 O ATOM 247 CB SER A 662 12.035 -1.618 -1.603 1.00 0.00 C ATOM 248 OG SER A 662 11.592 -2.617 -2.505 1.00 0.00 O ATOM 0 HA SER A 662 12.498 -1.617 0.494 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.560 -0.668 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.110 -1.475 -1.714 1.00 0.00 H new ATOM 0 HG SER A 662 11.369 -3.431 -2.007 1.00 0.00 H new ATOM 254 N CYS A 663 10.472 -0.319 1.069 1.00 0.00 N ATOM 255 CA CYS A 663 9.283 0.375 1.548 1.00 0.00 C ATOM 256 C CYS A 663 8.525 1.020 0.393 1.00 0.00 C ATOM 257 O CYS A 663 9.093 1.782 -0.390 1.00 0.00 O ATOM 258 CB CYS A 663 9.681 1.441 2.568 1.00 0.00 C ATOM 259 SG CYS A 663 8.335 1.985 3.642 1.00 0.00 S ATOM 0 H CYS A 663 11.352 0.073 1.405 1.00 0.00 H new ATOM 0 HA CYS A 663 8.627 -0.355 2.022 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.489 1.050 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.077 2.306 2.036 1.00 0.00 H new ATOM 0 HG CYS A 663 8.820 2.363 4.788 1.00 0.00 H new ATOM 264 N TRP A 664 7.238 0.707 0.291 1.00 0.00 N ATOM 265 CA TRP A 664 6.399 1.254 -0.770 1.00 0.00 C ATOM 266 C TRP A 664 6.295 2.777 -0.676 1.00 0.00 C ATOM 267 O TRP A 664 5.979 3.449 -1.658 1.00 0.00 O ATOM 268 CB TRP A 664 4.998 0.641 -0.707 1.00 0.00 C ATOM 269 CG TRP A 664 4.940 -0.775 -1.190 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.908 -1.728 -1.055 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.856 -1.401 -1.888 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.493 -2.909 -1.623 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.236 -2.733 -2.142 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.601 -0.964 -2.321 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.404 -3.630 -2.810 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.778 -1.856 -2.983 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.179 -3.173 -3.221 1.00 0.00 C ATOM 0 H TRP A 664 6.753 0.077 0.930 1.00 0.00 H new ATOM 0 HA TRP A 664 6.867 1.001 -1.721 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.640 0.680 0.322 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.318 1.248 -1.305 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.862 -1.576 -0.572 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.032 -3.775 -1.653 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.280 0.052 -2.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.713 -4.648 -2.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.807 -1.529 -3.323 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.510 -3.844 -3.739 1.00 0.00 H new ATOM 288 N ASN A 665 6.553 3.312 0.516 1.00 0.00 N ATOM 289 CA ASN A 665 6.477 4.752 0.748 1.00 0.00 C ATOM 290 C ASN A 665 7.867 5.393 0.772 1.00 0.00 C ATOM 291 O ASN A 665 8.179 6.248 -0.056 1.00 0.00 O ATOM 292 CB ASN A 665 5.746 5.026 2.070 1.00 0.00 C ATOM 293 CG ASN A 665 6.074 6.387 2.662 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.898 7.419 2.014 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.562 6.392 3.897 1.00 0.00 N ATOM 0 H ASN A 665 6.817 2.768 1.337 1.00 0.00 H new ATOM 0 HA ASN A 665 5.921 5.198 -0.077 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.671 4.958 1.905 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.007 4.251 2.790 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.807 7.275 4.345 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.692 5.513 4.398 1.00 0.00 H new ATOM 302 N CYS A 666 8.688 4.983 1.735 1.00 0.00 N ATOM 303 CA CYS A 666 10.035 5.529 1.875 1.00 0.00 C ATOM 304 C CYS A 666 10.836 5.389 0.582 1.00 0.00 C ATOM 305 O CYS A 666 11.254 6.388 -0.004 1.00 0.00 O ATOM 306 CB CYS A 666 10.774 4.842 3.025 1.00 0.00 C ATOM 307 SG CYS A 666 10.172 5.300 4.667 1.00 0.00 S ATOM 0 H CYS A 666 8.445 4.276 2.429 1.00 0.00 H new ATOM 0 HA CYS A 666 9.936 6.592 2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.686 3.762 2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.834 5.085 2.958 1.00 0.00 H new ATOM 0 HG CYS A 666 9.139 4.571 4.970 1.00 0.00 H new ATOM 312 N GLY A 667 11.051 4.153 0.140 1.00 0.00 N ATOM 313 CA GLY A 667 11.804 3.929 -1.080 1.00 0.00 C ATOM 314 C GLY A 667 13.221 3.465 -0.807 1.00 0.00 C ATOM 315 O GLY A 667 14.113 3.655 -1.634 1.00 0.00 O ATOM 0 H GLY A 667 10.719 3.307 0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.291 3.184 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.832 4.851 -1.661 1.00 0.00 H new ATOM 319 N ARG A 668 13.429 2.853 0.355 1.00 0.00 N ATOM 320 CA ARG A 668 14.747 2.359 0.734 1.00 0.00 C ATOM 321 C ARG A 668 14.677 0.896 1.160 1.00 0.00 C ATOM 322 O ARG A 668 15.239 0.020 0.503 1.00 0.00 O ATOM 323 CB ARG A 668 15.326 3.205 1.868 1.00 0.00 C ATOM 324 CG ARG A 668 16.843 3.149 1.956 1.00 0.00 C ATOM 325 CD ARG A 668 17.355 3.840 3.209 1.00 0.00 C ATOM 326 NE ARG A 668 16.873 5.215 3.310 1.00 0.00 N ATOM 327 CZ ARG A 668 17.157 6.027 4.326 1.00 0.00 C ATOM 328 NH1 ARG A 668 17.919 5.606 5.327 1.00 0.00 N ATOM 329 NH2 ARG A 668 16.678 7.263 4.340 1.00 0.00 N ATOM 0 H ARG A 668 12.701 2.688 1.050 1.00 0.00 H new ATOM 0 HA ARG A 668 15.400 2.435 -0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 668 15.016 4.241 1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 668 14.903 2.868 2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.170 2.109 1.953 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.277 3.622 1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.038 3.279 4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 668 18.445 3.837 3.205 1.00 0.00 H new ATOM 0 HE ARG A 668 16.284 5.574 2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 668 18.290 4.656 5.321 1.00 0.00 H new ATOM 0 HH12 ARG A 668 18.134 6.232 6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 668 16.092 7.592 3.572 1.00 0.00 H new ATOM 0 HH22 ARG A 668 16.895 7.885 5.118 1.00 0.00 H new ATOM 343 N LYS A 669 13.983 0.637 2.264 1.00 0.00 N ATOM 344 CA LYS A 669 13.842 -0.721 2.773 1.00 0.00 C ATOM 345 C LYS A 669 12.602 -0.851 3.658 1.00 0.00 C ATOM 346 O LYS A 669 12.168 0.115 4.283 1.00 0.00 O ATOM 347 CB LYS A 669 15.096 -1.130 3.553 1.00 0.00 C ATOM 348 CG LYS A 669 15.182 -0.526 4.945 1.00 0.00 C ATOM 349 CD LYS A 669 14.467 -1.391 5.971 1.00 0.00 C ATOM 350 CE LYS A 669 13.660 -0.548 6.946 1.00 0.00 C ATOM 351 NZ LYS A 669 14.521 0.404 7.701 1.00 0.00 N ATOM 0 H LYS A 669 13.511 1.349 2.822 1.00 0.00 H new ATOM 0 HA LYS A 669 13.722 -1.390 1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.121 -2.216 3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.978 -0.834 2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.228 -0.411 5.229 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.742 0.471 4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.806 -2.091 5.460 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.198 -1.985 6.520 1.00 0.00 H new ATOM 0 HE2 LYS A 669 12.897 0.007 6.401 1.00 0.00 H new ATOM 0 HE3 LYS A 669 13.140 -1.201 7.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 13.952 0.887 8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 15.295 -0.117 8.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 14.918 1.108 7.046 1.00 0.00 H new ATOM 365 N ALA A 670 12.046 -2.057 3.706 1.00 0.00 N ATOM 366 CA ALA A 670 10.861 -2.324 4.513 1.00 0.00 C ATOM 367 C ALA A 670 10.939 -3.703 5.163 1.00 0.00 C ATOM 368 O ALA A 670 11.447 -4.652 4.566 1.00 0.00 O ATOM 369 CB ALA A 670 9.606 -2.209 3.662 1.00 0.00 C ATOM 0 H ALA A 670 12.398 -2.866 3.195 1.00 0.00 H new ATOM 0 HA ALA A 670 10.817 -1.579 5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.729 -2.411 4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.536 -1.202 3.250 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.651 -2.932 2.847 1.00 0.00 H new ATOM 375 N SER A 671 10.440 -3.806 6.392 1.00 0.00 N ATOM 376 CA SER A 671 10.463 -5.068 7.126 1.00 0.00 C ATOM 377 C SER A 671 9.054 -5.529 7.502 1.00 0.00 C ATOM 378 O SER A 671 8.878 -6.627 8.031 1.00 0.00 O ATOM 379 CB SER A 671 11.315 -4.928 8.390 1.00 0.00 C ATOM 380 OG SER A 671 11.181 -6.066 9.223 1.00 0.00 O ATOM 0 H SER A 671 10.015 -3.031 6.901 1.00 0.00 H new ATOM 0 HA SER A 671 10.901 -5.821 6.471 1.00 0.00 H new ATOM 0 HB2 SER A 671 12.361 -4.796 8.114 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.015 -4.035 8.938 1.00 0.00 H new ATOM 0 HG SER A 671 10.524 -6.680 8.834 1.00 0.00 H new ATOM 386 N GLU A 672 8.053 -4.697 7.226 1.00 0.00 N ATOM 387 CA GLU A 672 6.670 -5.043 7.541 1.00 0.00 C ATOM 388 C GLU A 672 5.884 -5.311 6.263 1.00 0.00 C ATOM 389 O GLU A 672 6.263 -4.862 5.182 1.00 0.00 O ATOM 390 CB GLU A 672 5.995 -3.927 8.346 1.00 0.00 C ATOM 391 CG GLU A 672 6.924 -3.222 9.323 1.00 0.00 C ATOM 392 CD GLU A 672 7.122 -4.003 10.607 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.145 -4.144 11.373 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.254 -4.474 10.847 1.00 0.00 O ATOM 0 H GLU A 672 8.172 -3.784 6.788 1.00 0.00 H new ATOM 0 HA GLU A 672 6.680 -5.948 8.148 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.585 -3.191 7.655 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.155 -4.348 8.898 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.891 -3.061 8.847 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.518 -2.239 9.559 1.00 0.00 H new ATOM 401 N THR A 673 4.798 -6.064 6.395 1.00 0.00 N ATOM 402 CA THR A 673 3.969 -6.416 5.250 1.00 0.00 C ATOM 403 C THR A 673 2.487 -6.197 5.546 1.00 0.00 C ATOM 404 O THR A 673 2.007 -6.499 6.636 1.00 0.00 O ATOM 405 CB THR A 673 4.221 -7.874 4.850 1.00 0.00 C ATOM 406 OG1 THR A 673 5.555 -8.046 4.407 1.00 0.00 O ATOM 407 CG2 THR A 673 3.306 -8.366 3.746 1.00 0.00 C ATOM 0 H THR A 673 4.472 -6.442 7.284 1.00 0.00 H new ATOM 0 HA THR A 673 4.242 -5.763 4.421 1.00 0.00 H new ATOM 0 HB THR A 673 4.020 -8.456 5.749 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.699 -8.983 4.157 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.541 -9.405 3.515 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.269 -8.293 4.073 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.449 -7.755 2.855 1.00 0.00 H new ATOM 415 N CYS A 674 1.767 -5.672 4.562 1.00 0.00 N ATOM 416 CA CYS A 674 0.339 -5.425 4.712 1.00 0.00 C ATOM 417 C CYS A 674 -0.418 -6.748 4.807 1.00 0.00 C ATOM 418 O CYS A 674 -0.574 -7.457 3.815 1.00 0.00 O ATOM 419 CB CYS A 674 -0.175 -4.603 3.527 1.00 0.00 C ATOM 420 SG CYS A 674 -1.956 -4.295 3.545 1.00 0.00 S ATOM 0 H CYS A 674 2.148 -5.410 3.653 1.00 0.00 H new ATOM 0 HA CYS A 674 0.171 -4.863 5.630 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.346 -3.646 3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.082 -5.121 2.603 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.190 -3.077 3.156 1.00 0.00 H new ATOM 425 N SER A 675 -0.871 -7.079 6.013 1.00 0.00 N ATOM 426 CA SER A 675 -1.596 -8.325 6.249 1.00 0.00 C ATOM 427 C SER A 675 -2.957 -8.344 5.548 1.00 0.00 C ATOM 428 O SER A 675 -3.614 -9.382 5.491 1.00 0.00 O ATOM 429 CB SER A 675 -1.784 -8.550 7.749 1.00 0.00 C ATOM 430 OG SER A 675 -2.883 -7.804 8.243 1.00 0.00 O ATOM 0 H SER A 675 -0.749 -6.501 6.844 1.00 0.00 H new ATOM 0 HA SER A 675 -0.996 -9.132 5.828 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.944 -9.611 7.944 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.877 -8.261 8.280 1.00 0.00 H new ATOM 0 HG SER A 675 -2.577 -6.916 8.521 1.00 0.00 H new ATOM 436 N GLY A 676 -3.376 -7.199 5.016 1.00 0.00 N ATOM 437 CA GLY A 676 -4.654 -7.129 4.333 1.00 0.00 C ATOM 438 C GLY A 676 -4.592 -7.706 2.932 1.00 0.00 C ATOM 439 O GLY A 676 -5.453 -8.493 2.540 1.00 0.00 O ATOM 0 H GLY A 676 -2.855 -6.322 5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.403 -7.669 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.979 -6.090 4.281 1.00 0.00 H new ATOM 443 N CYS A 677 -3.571 -7.319 2.179 1.00 0.00 N ATOM 444 CA CYS A 677 -3.397 -7.807 0.817 1.00 0.00 C ATOM 445 C CYS A 677 -2.184 -8.733 0.715 1.00 0.00 C ATOM 446 O CYS A 677 -2.011 -9.434 -0.282 1.00 0.00 O ATOM 447 CB CYS A 677 -3.236 -6.631 -0.144 1.00 0.00 C ATOM 448 SG CYS A 677 -1.915 -5.485 0.311 1.00 0.00 S ATOM 0 H CYS A 677 -2.850 -6.668 2.489 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.286 -8.377 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.040 -7.017 -1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.177 -6.083 -0.193 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.165 -4.977 1.481 1.00 0.00 H new ATOM 453 N ASN A 678 -1.343 -8.726 1.750 1.00 0.00 N ATOM 454 CA ASN A 678 -0.146 -9.559 1.772 1.00 0.00 C ATOM 455 C ASN A 678 0.784 -9.212 0.611 1.00 0.00 C ATOM 456 O ASN A 678 1.598 -10.033 0.190 1.00 0.00 O ATOM 457 CB ASN A 678 -0.529 -11.039 1.707 1.00 0.00 C ATOM 458 CG ASN A 678 -1.022 -11.568 3.040 1.00 0.00 C ATOM 459 OD1 ASN A 678 -2.225 -11.699 3.263 1.00 0.00 O ATOM 460 ND2 ASN A 678 -0.090 -11.873 3.935 1.00 0.00 N ATOM 0 H ASN A 678 -1.471 -8.152 2.583 1.00 0.00 H new ATOM 0 HA ASN A 678 0.382 -9.366 2.706 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.305 -11.178 0.955 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.335 -11.621 1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -0.360 -12.232 4.851 1.00 0.00 H new ATOM 0 HD22 ASN A 678 0.896 -11.748 3.707 1.00 0.00 H new ATOM 467 N THR A 679 0.644 -7.997 0.087 1.00 0.00 N ATOM 468 CA THR A 679 1.463 -7.554 -1.037 1.00 0.00 C ATOM 469 C THR A 679 2.265 -6.300 -0.700 1.00 0.00 C ATOM 470 O THR A 679 3.404 -6.140 -1.141 1.00 0.00 O ATOM 471 CB THR A 679 0.573 -7.286 -2.253 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.098 -8.468 -2.653 1.00 0.00 O ATOM 473 CG2 THR A 679 1.332 -6.761 -3.454 1.00 0.00 C ATOM 0 H THR A 679 -0.026 -7.304 0.421 1.00 0.00 H new ATOM 0 HA THR A 679 2.172 -8.351 -1.263 1.00 0.00 H new ATOM 0 HB THR A 679 -0.131 -6.520 -1.928 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.686 -8.771 -1.930 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.638 -6.594 -4.278 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.820 -5.822 -3.194 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.085 -7.489 -3.756 1.00 0.00 H new ATOM 481 N ALA A 680 1.656 -5.411 0.074 1.00 0.00 N ATOM 482 CA ALA A 680 2.299 -4.162 0.463 1.00 0.00 C ATOM 483 C ALA A 680 3.381 -4.383 1.515 1.00 0.00 C ATOM 484 O ALA A 680 3.332 -5.342 2.283 1.00 0.00 O ATOM 485 CB ALA A 680 1.261 -3.178 0.977 1.00 0.00 C ATOM 0 H ALA A 680 0.714 -5.532 0.446 1.00 0.00 H new ATOM 0 HA ALA A 680 2.782 -3.750 -0.423 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.752 -2.248 1.265 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.532 -2.975 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.754 -3.604 1.843 1.00 0.00 H new ATOM 491 N ARG A 681 4.353 -3.475 1.545 1.00 0.00 N ATOM 492 CA ARG A 681 5.447 -3.549 2.504 1.00 0.00 C ATOM 493 C ARG A 681 5.763 -2.165 3.062 1.00 0.00 C ATOM 494 O ARG A 681 5.723 -1.172 2.337 1.00 0.00 O ATOM 495 CB ARG A 681 6.693 -4.136 1.838 1.00 0.00 C ATOM 496 CG ARG A 681 6.558 -5.607 1.480 1.00 0.00 C ATOM 497 CD ARG A 681 7.210 -6.497 2.525 1.00 0.00 C ATOM 498 NE ARG A 681 8.652 -6.617 2.319 1.00 0.00 N ATOM 499 CZ ARG A 681 9.400 -7.579 2.857 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.847 -8.504 3.630 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.704 -7.614 2.621 1.00 0.00 N ATOM 0 H ARG A 681 4.403 -2.677 0.912 1.00 0.00 H new ATOM 0 HA ARG A 681 5.142 -4.197 3.325 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.912 -3.569 0.933 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.545 -4.010 2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.503 -5.865 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.016 -5.789 0.508 1.00 0.00 H new ATOM 0 HD2 ARG A 681 7.018 -6.091 3.518 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.755 -7.487 2.493 1.00 0.00 H new ATOM 0 HE ARG A 681 9.112 -5.924 1.729 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.844 -8.481 3.815 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.425 -9.238 4.039 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.134 -6.904 2.028 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.277 -8.350 3.033 1.00 0.00 H new ATOM 515 N TYR A 682 6.079 -2.103 4.352 1.00 0.00 N ATOM 516 CA TYR A 682 6.403 -0.835 4.999 1.00 0.00 C ATOM 517 C TYR A 682 7.341 -1.057 6.181 1.00 0.00 C ATOM 518 O TYR A 682 7.296 -2.100 6.831 1.00 0.00 O ATOM 519 CB TYR A 682 5.127 -0.135 5.465 1.00 0.00 C ATOM 520 CG TYR A 682 4.237 0.317 4.329 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.525 1.473 3.613 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.110 -0.413 3.971 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.715 1.888 2.574 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.297 -0.005 2.932 1.00 0.00 C ATOM 525 CZ TYR A 682 2.603 1.146 2.236 1.00 0.00 C ATOM 526 OH TYR A 682 1.794 1.556 1.201 1.00 0.00 O ATOM 0 H TYR A 682 6.118 -2.914 4.969 1.00 0.00 H new ATOM 0 HA TYR A 682 6.908 -0.200 4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.565 -0.812 6.109 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.397 0.730 6.071 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.396 2.056 3.873 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.866 -1.314 4.514 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.952 2.790 2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.425 -0.584 2.666 1.00 0.00 H new ATOM 0 HH TYR A 682 1.055 0.921 1.092 1.00 0.00 H new ATOM 536 N CYS A 683 8.194 -0.078 6.453 1.00 0.00 N ATOM 537 CA CYS A 683 9.139 -0.181 7.556 1.00 0.00 C ATOM 538 C CYS A 683 8.573 0.433 8.836 1.00 0.00 C ATOM 539 O CYS A 683 9.066 0.158 9.930 1.00 0.00 O ATOM 540 CB CYS A 683 10.468 0.488 7.189 1.00 0.00 C ATOM 541 SG CYS A 683 10.388 2.287 7.052 1.00 0.00 S ATOM 0 H CYS A 683 8.251 0.794 5.926 1.00 0.00 H new ATOM 0 HA CYS A 683 9.316 -1.240 7.742 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.212 0.226 7.941 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.816 0.079 6.241 1.00 0.00 H new ATOM 0 HG CYS A 683 9.152 2.655 6.889 1.00 0.00 H new ATOM 546 N GLY A 684 7.539 1.265 8.702 1.00 0.00 N ATOM 547 CA GLY A 684 6.946 1.890 9.871 1.00 0.00 C ATOM 548 C GLY A 684 5.466 2.171 9.700 1.00 0.00 C ATOM 549 O GLY A 684 4.995 2.411 8.589 1.00 0.00 O ATOM 0 H GLY A 684 7.106 1.514 7.813 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.091 1.243 10.736 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.467 2.824 10.081 1.00 0.00 H new ATOM 553 N SER A 685 4.731 2.137 10.810 1.00 0.00 N ATOM 554 CA SER A 685 3.292 2.383 10.792 1.00 0.00 C ATOM 555 C SER A 685 2.952 3.652 10.013 1.00 0.00 C ATOM 556 O SER A 685 1.915 3.726 9.355 1.00 0.00 O ATOM 557 CB SER A 685 2.756 2.492 12.220 1.00 0.00 C ATOM 558 OG SER A 685 2.986 3.784 12.755 1.00 0.00 O ATOM 0 H SER A 685 5.111 1.941 11.736 1.00 0.00 H new ATOM 0 HA SER A 685 2.818 1.539 10.291 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.687 2.277 12.228 1.00 0.00 H new ATOM 0 HB3 SER A 685 3.236 1.743 12.850 1.00 0.00 H new ATOM 0 HG SER A 685 2.632 3.828 13.668 1.00 0.00 H new ATOM 564 N PHE A 686 3.827 4.649 10.090 1.00 0.00 N ATOM 565 CA PHE A 686 3.607 5.907 9.386 1.00 0.00 C ATOM 566 C PHE A 686 3.764 5.718 7.880 1.00 0.00 C ATOM 567 O PHE A 686 3.069 6.356 7.090 1.00 0.00 O ATOM 568 CB PHE A 686 4.572 6.984 9.891 1.00 0.00 C ATOM 569 CG PHE A 686 6.016 6.702 9.587 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.757 5.856 10.396 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.634 7.286 8.492 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.086 5.599 10.121 1.00 0.00 C ATOM 573 CE2 PHE A 686 7.962 7.033 8.212 1.00 0.00 C ATOM 574 CZ PHE A 686 8.690 6.187 9.028 1.00 0.00 C ATOM 0 H PHE A 686 4.691 4.611 10.630 1.00 0.00 H new ATOM 0 HA PHE A 686 2.587 6.234 9.587 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.298 7.940 9.446 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.452 7.088 10.969 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.290 5.392 11.252 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.070 7.947 7.850 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.652 4.938 10.761 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.432 7.495 7.356 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.729 5.987 8.811 1.00 0.00 H new ATOM 584 N CYS A 687 4.687 4.846 7.488 1.00 0.00 N ATOM 585 CA CYS A 687 4.942 4.587 6.077 1.00 0.00 C ATOM 586 C CYS A 687 3.722 3.983 5.391 1.00 0.00 C ATOM 587 O CYS A 687 3.382 4.359 4.270 1.00 0.00 O ATOM 588 CB CYS A 687 6.141 3.655 5.922 1.00 0.00 C ATOM 589 SG CYS A 687 7.633 4.246 6.750 1.00 0.00 S ATOM 0 H CYS A 687 5.270 4.307 8.128 1.00 0.00 H new ATOM 0 HA CYS A 687 5.161 5.541 5.597 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.881 2.674 6.319 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.353 3.524 4.861 1.00 0.00 H new ATOM 0 HG CYS A 687 7.341 5.277 7.486 1.00 0.00 H new ATOM 594 N GLN A 688 3.070 3.042 6.063 1.00 0.00 N ATOM 595 CA GLN A 688 1.894 2.394 5.500 1.00 0.00 C ATOM 596 C GLN A 688 0.750 3.391 5.329 1.00 0.00 C ATOM 597 O GLN A 688 0.013 3.335 4.346 1.00 0.00 O ATOM 598 CB GLN A 688 1.463 1.203 6.362 1.00 0.00 C ATOM 599 CG GLN A 688 0.875 1.582 7.713 1.00 0.00 C ATOM 600 CD GLN A 688 -0.504 0.992 7.927 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.384 1.634 8.500 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.699 -0.239 7.470 1.00 0.00 N ATOM 0 H GLN A 688 3.334 2.713 6.992 1.00 0.00 H new ATOM 0 HA GLN A 688 2.157 2.016 4.512 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.726 0.619 5.810 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.326 0.557 6.524 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.541 1.240 8.505 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.819 2.668 7.790 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.059 -0.735 7.001 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.607 -0.689 7.588 1.00 0.00 H new ATOM 611 N HIS A 689 0.609 4.306 6.284 1.00 0.00 N ATOM 612 CA HIS A 689 -0.442 5.316 6.231 1.00 0.00 C ATOM 613 C HIS A 689 -0.173 6.338 5.131 1.00 0.00 C ATOM 614 O HIS A 689 -1.097 6.808 4.468 1.00 0.00 O ATOM 615 CB HIS A 689 -0.565 6.024 7.581 1.00 0.00 C ATOM 616 CG HIS A 689 -1.560 5.385 8.496 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.238 4.219 8.386 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.962 5.949 9.689 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -3.029 4.102 9.502 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.844 5.156 10.273 1.00 0.00 N flip ATOM 0 H HIS A 689 1.211 4.368 7.105 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.380 4.810 6.004 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.410 6.036 8.067 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.850 7.063 7.414 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.611 6.891 10.084 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.696 3.279 9.714 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.303 5.330 11.167 1.00 0.00 H new ATOM 629 N LYS A 690 1.097 6.685 4.949 1.00 0.00 N ATOM 630 CA LYS A 690 1.489 7.659 3.934 1.00 0.00 C ATOM 631 C LYS A 690 1.029 7.222 2.546 1.00 0.00 C ATOM 632 O LYS A 690 0.370 7.975 1.829 1.00 0.00 O ATOM 633 CB LYS A 690 3.009 7.841 3.941 1.00 0.00 C ATOM 634 CG LYS A 690 3.471 9.203 3.442 1.00 0.00 C ATOM 635 CD LYS A 690 2.879 9.540 2.081 1.00 0.00 C ATOM 636 CE LYS A 690 3.256 8.508 1.027 1.00 0.00 C ATOM 637 NZ LYS A 690 4.110 9.093 -0.043 1.00 0.00 N ATOM 0 H LYS A 690 1.874 6.306 5.491 1.00 0.00 H new ATOM 0 HA LYS A 690 1.008 8.608 4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.378 7.693 4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.460 7.066 3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.185 9.970 4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.559 9.216 3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.793 9.597 2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.228 10.524 1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.784 7.681 1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.350 8.095 0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.345 8.358 -0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.597 9.866 -0.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.986 9.464 0.376 1.00 0.00 H new ATOM 651 N ASP A 691 1.378 5.995 2.183 1.00 0.00 N ATOM 652 CA ASP A 691 0.997 5.449 0.884 1.00 0.00 C ATOM 653 C ASP A 691 -0.403 4.842 0.932 1.00 0.00 C ATOM 654 O ASP A 691 -0.970 4.491 -0.103 1.00 0.00 O ATOM 655 CB ASP A 691 2.008 4.393 0.435 1.00 0.00 C ATOM 656 CG ASP A 691 3.145 4.985 -0.375 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.770 5.956 0.101 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.410 4.478 -1.485 1.00 0.00 O ATOM 0 H ASP A 691 1.922 5.360 2.766 1.00 0.00 H new ATOM 0 HA ASP A 691 0.991 6.268 0.164 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.415 3.888 1.311 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.498 3.636 -0.160 1.00 0.00 H new ATOM 663 N TRP A 692 -0.956 4.710 2.136 1.00 0.00 N ATOM 664 CA TRP A 692 -2.286 4.132 2.313 1.00 0.00 C ATOM 665 C TRP A 692 -3.290 4.700 1.312 1.00 0.00 C ATOM 666 O TRP A 692 -4.100 3.961 0.754 1.00 0.00 O ATOM 667 CB TRP A 692 -2.782 4.372 3.742 1.00 0.00 C ATOM 668 CG TRP A 692 -4.140 3.801 4.011 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.167 4.404 4.679 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.622 2.510 3.617 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.256 3.569 4.725 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.947 2.401 4.079 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.063 1.434 2.918 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.721 1.263 3.865 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.833 0.305 2.707 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.148 0.228 3.177 1.00 0.00 C ATOM 0 H TRP A 692 -0.503 4.996 3.004 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.204 3.060 2.132 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.069 3.937 4.443 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.804 5.445 3.934 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.128 5.394 5.109 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.149 3.783 5.168 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.049 1.485 2.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.736 1.200 4.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.412 -0.532 2.170 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.723 -0.667 2.993 1.00 0.00 H new ATOM 687 N GLU A 693 -3.251 6.013 1.101 1.00 0.00 N ATOM 688 CA GLU A 693 -4.179 6.672 0.185 1.00 0.00 C ATOM 689 C GLU A 693 -4.182 6.018 -1.195 1.00 0.00 C ATOM 690 O GLU A 693 -5.244 5.746 -1.754 1.00 0.00 O ATOM 691 CB GLU A 693 -3.839 8.165 0.066 1.00 0.00 C ATOM 692 CG GLU A 693 -3.196 8.561 -1.256 1.00 0.00 C ATOM 693 CD GLU A 693 -2.826 10.030 -1.309 1.00 0.00 C ATOM 694 OE1 GLU A 693 -1.862 10.424 -0.620 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.500 10.786 -2.041 1.00 0.00 O ATOM 0 H GLU A 693 -2.587 6.642 1.552 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.181 6.563 0.600 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.752 8.745 0.200 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.166 8.438 0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.301 7.959 -1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.882 8.334 -2.072 1.00 0.00 H new ATOM 702 N LYS A 694 -3.001 5.775 -1.752 1.00 0.00 N ATOM 703 CA LYS A 694 -2.905 5.166 -3.068 1.00 0.00 C ATOM 704 C LYS A 694 -2.929 3.643 -2.985 1.00 0.00 C ATOM 705 O LYS A 694 -3.488 2.976 -3.856 1.00 0.00 O ATOM 706 CB LYS A 694 -1.640 5.639 -3.784 1.00 0.00 C ATOM 707 CG LYS A 694 -0.361 5.388 -3.005 1.00 0.00 C ATOM 708 CD LYS A 694 0.156 6.663 -2.362 1.00 0.00 C ATOM 709 CE LYS A 694 0.471 7.726 -3.402 1.00 0.00 C ATOM 710 NZ LYS A 694 1.819 8.323 -3.195 1.00 0.00 N ATOM 0 H LYS A 694 -2.105 5.989 -1.315 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.776 5.481 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -1.571 5.136 -4.749 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.727 6.706 -3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -0.544 4.639 -2.235 1.00 0.00 H new ATOM 0 HG3 LYS A 694 0.399 4.981 -3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 694 -0.587 7.046 -1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 694 1.053 6.442 -1.784 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.418 7.286 -4.398 1.00 0.00 H new ATOM 0 HE3 LYS A 694 -0.284 8.511 -3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 1.996 9.043 -3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 1.862 8.765 -2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.542 7.579 -3.261 1.00 0.00 H new ATOM 724 N HIS A 695 -2.304 3.089 -1.951 1.00 0.00 N ATOM 725 CA HIS A 695 -2.247 1.641 -1.789 1.00 0.00 C ATOM 726 C HIS A 695 -3.620 1.037 -1.503 1.00 0.00 C ATOM 727 O HIS A 695 -3.937 -0.044 -1.996 1.00 0.00 O ATOM 728 CB HIS A 695 -1.278 1.268 -0.666 1.00 0.00 C ATOM 729 CG HIS A 695 -1.256 -0.199 -0.375 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.979 -1.159 -1.320 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.510 -0.867 0.778 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.073 -2.357 -0.730 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.393 -2.234 0.547 1.00 0.00 N ATOM 0 H HIS A 695 -1.833 3.617 -1.217 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.892 1.229 -2.734 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.274 1.594 -0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.555 1.808 0.239 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.763 -0.411 1.724 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.909 -3.300 -1.231 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.527 -2.986 1.223 1.00 0.00 H new ATOM 741 N HIS A 696 -4.426 1.715 -0.693 1.00 0.00 N ATOM 742 CA HIS A 696 -5.748 1.214 -0.336 1.00 0.00 C ATOM 743 C HIS A 696 -6.593 0.896 -1.564 1.00 0.00 C ATOM 744 O HIS A 696 -7.437 0.000 -1.516 1.00 0.00 O ATOM 745 CB HIS A 696 -6.481 2.159 0.625 1.00 0.00 C ATOM 746 CG HIS A 696 -6.943 3.454 0.037 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.688 4.725 0.418 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.808 3.544 -1.032 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.397 5.552 -0.413 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.064 4.818 -1.278 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.187 2.613 -0.271 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.591 0.275 0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.347 1.635 1.029 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.821 2.378 1.464 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.213 2.707 -1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.407 6.631 -0.366 1.00 0.00 H new ATOM 0 HE2 HIS A 696 -8.675 5.172 -2.014 1.00 0.00 H new ATOM 759 N HIS A 697 -6.363 1.595 -2.673 1.00 0.00 N ATOM 760 CA HIS A 697 -7.111 1.319 -3.895 1.00 0.00 C ATOM 761 C HIS A 697 -6.874 -0.120 -4.350 1.00 0.00 C ATOM 762 O HIS A 697 -7.740 -0.731 -4.976 1.00 0.00 O ATOM 763 CB HIS A 697 -6.690 2.266 -5.027 1.00 0.00 C ATOM 764 CG HIS A 697 -6.679 3.718 -4.663 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.677 4.628 -4.693 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.798 4.399 -4.233 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.204 5.829 -4.288 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.483 5.665 -4.018 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.676 2.345 -2.751 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.167 1.471 -3.673 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.693 1.984 -5.365 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.365 2.123 -5.871 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.778 3.966 -4.094 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.659 6.757 -4.204 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.122 6.392 -3.697 1.00 0.00 H new ATOM 777 N ILE A 698 -5.685 -0.649 -4.057 1.00 0.00 N ATOM 778 CA ILE A 698 -5.329 -2.006 -4.467 1.00 0.00 C ATOM 779 C ILE A 698 -5.324 -2.999 -3.306 1.00 0.00 C ATOM 780 O ILE A 698 -5.088 -4.189 -3.513 1.00 0.00 O ATOM 781 CB ILE A 698 -3.941 -2.040 -5.138 1.00 0.00 C ATOM 782 CG1 ILE A 698 -2.847 -1.643 -4.146 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.912 -1.126 -6.350 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.583 -2.457 -4.293 1.00 0.00 C ATOM 0 H ILE A 698 -4.955 -0.159 -3.539 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.101 -2.306 -5.175 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.750 -3.061 -5.468 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -2.609 -0.588 -4.281 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.228 -1.756 -3.131 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.925 -1.163 -6.810 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.661 -1.454 -7.071 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.130 -0.104 -6.040 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -0.849 -2.124 -3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.808 -3.511 -4.129 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.179 -2.324 -5.297 1.00 0.00 H new ATOM 796 N CYS A 699 -5.561 -2.524 -2.088 1.00 0.00 N ATOM 797 CA CYS A 699 -5.556 -3.399 -0.921 1.00 0.00 C ATOM 798 C CYS A 699 -6.662 -4.444 -1.006 1.00 0.00 C ATOM 799 O CYS A 699 -7.823 -4.160 -0.711 1.00 0.00 O ATOM 800 CB CYS A 699 -5.702 -2.582 0.361 1.00 0.00 C ATOM 801 SG CYS A 699 -4.889 -3.321 1.798 1.00 0.00 S ATOM 0 H CYS A 699 -5.758 -1.544 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.599 -3.920 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.290 -1.587 0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.762 -2.455 0.581 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.893 -4.057 1.402 1.00 0.00 H new