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= 1.04 USER MOD Set 1.2: A 677 CYS SG : rot -52:sc= 0.368 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.03! C(o=-5.2!,f=-6.6!) USER MOD Set 1.4: A 699 CYS SG : rot 113:sc= 0.449 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.39! C(o=-16!,f=-13!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -3.76! X(o=-13!,f=-13) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.29 K(o=-3.3,f=-3.9!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ -147:sc= 0.00714 (180deg=0) USER MOD Set 4.1: A 669 LYS NZ :NH3+ 151:sc= -0.659 (180deg=-1.15) USER MOD Set 4.2: A 671 SER OG : rot 180:sc= 0 USER MOD Set 5.1: A 663 CYS SG : rot -20:sc= -0.802 USER MOD Set 5.2: A 666 CYS SG : rot 87:sc= 0.382 USER MOD Set 5.3: A 683 CYS SG : rot -11:sc= 1.36 USER MOD Set 5.4: A 687 CYS SG : rot -4:sc= 1.38 USER MOD Single : A 662 SER OG : rot -33:sc= 0.507 USER MOD Single : A 673 THR OG1 : rot 90:sc= 0.0957 USER MOD Single : A 675 SER OG : rot -97:sc= 1.25 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.0908 USER MOD Single : A 682 TYR OH : rot 180:sc=-0.00514 USER MOD Single : A 685 SER OG : rot 180:sc= -0.0057 USER MOD Single : A 688 GLN : amide:sc= -4.02 K(o=-4,f=-6!) USER MOD Single : A 689 HIS : no HE2:sc= -0.583 X(o=-0.58,f=-1.1) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0724 USER MOD Single : B1111 SER OG : rot 34:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.005 2.996 8.398 1.00 0.00 N ATOM 46 CA ASN B1104 -7.810 2.431 9.014 1.00 0.00 C ATOM 47 C ASN B1104 -7.411 1.125 8.328 1.00 0.00 C ATOM 48 O ASN B1104 -8.166 0.152 8.348 1.00 0.00 O ATOM 49 CB ASN B1104 -8.049 2.185 10.505 1.00 0.00 C ATOM 50 CG ASN B1104 -8.213 3.474 11.285 1.00 0.00 C ATOM 51 OD1 ASN B1104 -7.253 3.997 11.852 1.00 0.00 O ATOM 52 ND2 ASN B1104 -9.434 3.995 11.319 1.00 0.00 N ATOM 0 HA ASN B1104 -6.996 3.146 8.896 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -8.941 1.572 10.631 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.213 1.619 10.916 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -9.605 4.862 11.829 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -10.201 3.529 10.835 1.00 0.00 H new ATOM 59 N PRO B1105 -6.217 1.080 7.709 1.00 0.00 N ATOM 60 CA PRO B1105 -5.733 -0.121 7.019 1.00 0.00 C ATOM 61 C PRO B1105 -5.403 -1.254 7.988 1.00 0.00 C ATOM 62 O PRO B1105 -5.060 -1.012 9.145 1.00 0.00 O ATOM 63 CB PRO B1105 -4.466 0.359 6.309 1.00 0.00 C ATOM 64 CG PRO B1105 -4.003 1.528 7.106 1.00 0.00 C ATOM 65 CD PRO B1105 -5.247 2.189 7.632 1.00 0.00 C ATOM 0 HA PRO B1105 -6.485 -0.532 6.345 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.709 -0.424 6.279 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.674 0.641 5.277 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.354 1.211 7.923 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.426 2.217 6.489 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.078 2.644 8.608 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.593 2.980 6.967 1.00 0.00 H new ATOM 73 N PRO B1106 -5.501 -2.511 7.523 1.00 0.00 N ATOM 74 CA PRO B1106 -5.208 -3.685 8.354 1.00 0.00 C ATOM 75 C PRO B1106 -3.840 -3.590 9.025 1.00 0.00 C ATOM 76 O PRO B1106 -3.035 -2.721 8.692 1.00 0.00 O ATOM 77 CB PRO B1106 -5.237 -4.844 7.356 1.00 0.00 C ATOM 78 CG PRO B1106 -6.121 -4.373 6.255 1.00 0.00 C ATOM 79 CD PRO B1106 -5.901 -2.889 6.155 1.00 0.00 C ATOM 0 HA PRO B1106 -5.920 -3.795 9.172 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.237 -5.076 6.989 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.627 -5.752 7.815 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.873 -4.869 5.316 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.166 -4.599 6.469 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.126 -2.646 5.428 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.806 -2.369 5.843 1.00 0.00 H new ATOM 87 N PRO B1107 -3.558 -4.488 9.984 1.00 0.00 N ATOM 88 CA PRO B1107 -2.280 -4.501 10.702 1.00 0.00 C ATOM 89 C PRO B1107 -1.119 -4.938 9.815 1.00 0.00 C ATOM 90 O PRO B1107 -1.319 -5.583 8.786 1.00 0.00 O ATOM 91 CB PRO B1107 -2.510 -5.518 11.822 1.00 0.00 C ATOM 92 CG PRO B1107 -3.574 -6.420 11.301 1.00 0.00 C ATOM 93 CD PRO B1107 -4.462 -5.560 10.445 1.00 0.00 C ATOM 0 HA PRO B1107 -2.005 -3.509 11.060 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.598 -6.071 12.048 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.823 -5.028 12.744 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.144 -7.236 10.721 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.137 -6.872 12.118 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.880 -6.121 9.609 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.303 -5.161 11.012 1.00 0.00 H new ATOM 101 N LEU B1108 0.095 -4.584 10.224 1.00 0.00 N ATOM 102 CA LEU B1108 1.289 -4.941 9.468 1.00 0.00 C ATOM 103 C LEU B1108 1.925 -6.211 10.029 1.00 0.00 C ATOM 104 O LEU B1108 1.890 -6.453 11.235 1.00 0.00 O ATOM 105 CB LEU B1108 2.301 -3.791 9.498 1.00 0.00 C ATOM 106 CG LEU B1108 2.257 -2.858 8.286 1.00 0.00 C ATOM 107 CD1 LEU B1108 0.860 -2.287 8.102 1.00 0.00 C ATOM 108 CD2 LEU B1108 3.277 -1.739 8.438 1.00 0.00 C ATOM 0 H LEU B1108 0.277 -4.051 11.074 1.00 0.00 H new ATOM 0 HA LEU B1108 0.995 -5.128 8.435 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.131 -3.201 10.398 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.304 -4.211 9.578 1.00 0.00 H new ATOM 0 HG LEU B1108 2.510 -3.436 7.397 1.00 0.00 H new ATOM 0 HD11 LEU B1108 0.848 -1.626 7.235 1.00 0.00 H new ATOM 0 HD12 LEU B1108 0.152 -3.101 7.947 1.00 0.00 H new ATOM 0 HD13 LEU B1108 0.577 -1.724 8.991 1.00 0.00 H new ATOM 0 HD21 LEU B1108 3.232 -1.085 7.567 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.054 -1.163 9.336 1.00 0.00 H new ATOM 0 HD23 LEU B1108 4.276 -2.166 8.520 1.00 0.00 H new ATOM 120 N ILE B1109 2.506 -7.017 9.145 1.00 0.00 N ATOM 121 CA ILE B1109 3.150 -8.261 9.553 1.00 0.00 C ATOM 122 C ILE B1109 4.647 -8.220 9.270 1.00 0.00 C ATOM 123 O ILE B1109 5.068 -8.010 8.132 1.00 0.00 O ATOM 124 CB ILE B1109 2.534 -9.486 8.841 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.021 -9.112 7.450 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.406 -10.071 9.678 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.660 -10.308 6.597 1.00 0.00 C ATOM 0 H ILE B1109 2.544 -6.831 8.143 1.00 0.00 H new ATOM 0 HA ILE B1109 2.985 -8.361 10.626 1.00 0.00 H new ATOM 0 HB ILE B1109 3.315 -10.238 8.724 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.144 -8.473 7.555 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.783 -8.526 6.936 1.00 0.00 H new ATOM 0 HG21 ILE B1109 0.981 -10.933 9.164 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.796 -10.382 10.647 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.632 -9.317 9.823 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.304 -9.967 5.625 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.540 -10.937 6.461 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.876 -10.883 7.090 1.00 0.00 H new ATOM 139 N SER B1110 5.449 -8.422 10.310 1.00 0.00 N ATOM 140 CA SER B1110 6.900 -8.408 10.169 1.00 0.00 C ATOM 141 C SER B1110 7.420 -9.781 9.756 1.00 0.00 C ATOM 142 O SER B1110 7.104 -10.791 10.385 1.00 0.00 O ATOM 143 CB SER B1110 7.559 -7.973 11.479 1.00 0.00 C ATOM 144 OG SER B1110 6.720 -8.248 12.588 1.00 0.00 O ATOM 0 H SER B1110 5.119 -8.597 11.259 1.00 0.00 H new ATOM 0 HA SER B1110 7.156 -7.692 9.388 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.510 -8.492 11.601 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.780 -6.906 11.442 1.00 0.00 H new ATOM 0 HG SER B1110 7.165 -7.962 13.413 1.00 0.00 H new ATOM 150 N SER B1111 8.219 -9.811 8.693 1.00 0.00 N ATOM 151 CA SER B1111 8.783 -11.060 8.195 1.00 0.00 C ATOM 152 C SER B1111 10.305 -10.985 8.141 1.00 0.00 C ATOM 153 O SER B1111 10.873 -10.270 7.317 1.00 0.00 O ATOM 154 CB SER B1111 8.227 -11.377 6.806 1.00 0.00 C ATOM 155 OG SER B1111 8.555 -10.356 5.880 1.00 0.00 O ATOM 0 H SER B1111 8.490 -8.984 8.161 1.00 0.00 H new ATOM 0 HA SER B1111 8.500 -11.857 8.882 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.628 -12.329 6.459 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.144 -11.488 6.861 1.00 0.00 H new ATOM 0 HG SER B1111 9.434 -9.984 6.101 1.00 0.00 H new ATOM 243 N SER A 662 11.683 -3.465 0.263 1.00 0.00 N ATOM 244 CA SER A 662 11.675 -2.048 -0.079 1.00 0.00 C ATOM 245 C SER A 662 10.353 -1.400 0.316 1.00 0.00 C ATOM 246 O SER A 662 9.281 -1.882 -0.050 1.00 0.00 O ATOM 247 CB SER A 662 11.926 -1.859 -1.575 1.00 0.00 C ATOM 248 OG SER A 662 11.377 -2.928 -2.325 1.00 0.00 O ATOM 0 HA SER A 662 12.476 -1.562 0.478 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.487 -0.917 -1.904 1.00 0.00 H new ATOM 0 HB3 SER A 662 12.998 -1.793 -1.761 1.00 0.00 H new ATOM 0 HG SER A 662 11.430 -3.755 -1.802 1.00 0.00 H new ATOM 254 N CYS A 663 10.437 -0.308 1.069 1.00 0.00 N ATOM 255 CA CYS A 663 9.250 0.406 1.521 1.00 0.00 C ATOM 256 C CYS A 663 8.512 1.045 0.349 1.00 0.00 C ATOM 257 O CYS A 663 9.098 1.797 -0.430 1.00 0.00 O ATOM 258 CB CYS A 663 9.646 1.479 2.532 1.00 0.00 C ATOM 259 SG CYS A 663 8.297 2.031 3.601 1.00 0.00 S ATOM 0 H CYS A 663 11.318 0.102 1.379 1.00 0.00 H new ATOM 0 HA CYS A 663 8.580 -0.312 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.453 1.094 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.042 2.340 1.994 1.00 0.00 H new ATOM 0 HG CYS A 663 7.158 1.734 3.050 1.00 0.00 H new ATOM 264 N TRP A 664 7.225 0.741 0.231 1.00 0.00 N ATOM 265 CA TRP A 664 6.406 1.286 -0.846 1.00 0.00 C ATOM 266 C TRP A 664 6.290 2.808 -0.743 1.00 0.00 C ATOM 267 O TRP A 664 5.960 3.482 -1.719 1.00 0.00 O ATOM 268 CB TRP A 664 5.008 0.660 -0.821 1.00 0.00 C ATOM 269 CG TRP A 664 4.985 -0.772 -1.264 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.973 -1.699 -1.096 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.917 -1.443 -1.948 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.588 -2.903 -1.634 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.331 -2.772 -2.163 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.651 -1.051 -2.402 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.526 -3.708 -2.807 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.856 -1.983 -3.041 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.295 -3.297 -3.238 1.00 0.00 C ATOM 0 H TRP A 664 6.726 0.120 0.868 1.00 0.00 H new ATOM 0 HA TRP A 664 6.896 1.042 -1.789 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.608 0.725 0.191 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.347 1.241 -1.464 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.920 -1.513 -0.611 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.147 -3.756 -1.639 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.303 -0.039 -2.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.862 -4.723 -2.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.878 -1.692 -3.395 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.648 -4.001 -3.741 1.00 0.00 H new ATOM 288 N ASN A 665 6.554 3.339 0.450 1.00 0.00 N ATOM 289 CA ASN A 665 6.472 4.777 0.692 1.00 0.00 C ATOM 290 C ASN A 665 7.859 5.422 0.711 1.00 0.00 C ATOM 291 O ASN A 665 8.168 6.277 -0.119 1.00 0.00 O ATOM 292 CB ASN A 665 5.753 5.040 2.023 1.00 0.00 C ATOM 293 CG ASN A 665 6.066 6.406 2.609 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.903 7.432 1.948 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.530 6.423 3.853 1.00 0.00 N ATOM 0 H ASN A 665 6.827 2.792 1.266 1.00 0.00 H new ATOM 0 HA ASN A 665 5.906 5.225 -0.125 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.677 4.954 1.871 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.036 4.270 2.740 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.767 7.310 4.297 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.650 5.549 4.365 1.00 0.00 H new ATOM 302 N CYS A 666 8.684 5.015 1.671 1.00 0.00 N ATOM 303 CA CYS A 666 10.031 5.561 1.809 1.00 0.00 C ATOM 304 C CYS A 666 10.835 5.408 0.521 1.00 0.00 C ATOM 305 O CYS A 666 11.267 6.400 -0.067 1.00 0.00 O ATOM 306 CB CYS A 666 10.767 4.886 2.969 1.00 0.00 C ATOM 307 SG CYS A 666 10.144 5.342 4.604 1.00 0.00 S ATOM 0 H CYS A 666 8.443 4.308 2.366 1.00 0.00 H new ATOM 0 HA CYS A 666 9.932 6.626 2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.693 3.805 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.825 5.141 2.911 1.00 0.00 H new ATOM 0 HG CYS A 666 9.152 4.564 4.923 1.00 0.00 H new ATOM 312 N GLY A 667 11.039 4.168 0.084 1.00 0.00 N ATOM 313 CA GLY A 667 11.795 3.932 -1.132 1.00 0.00 C ATOM 314 C GLY A 667 13.222 3.501 -0.850 1.00 0.00 C ATOM 315 O GLY A 667 14.111 3.695 -1.679 1.00 0.00 O ATOM 0 H GLY A 667 10.696 3.327 0.548 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.296 3.164 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.805 4.841 -1.733 1.00 0.00 H new ATOM 319 N ARG A 668 13.441 2.914 0.324 1.00 0.00 N ATOM 320 CA ARG A 668 14.767 2.455 0.713 1.00 0.00 C ATOM 321 C ARG A 668 14.731 0.995 1.151 1.00 0.00 C ATOM 322 O ARG A 668 15.396 0.143 0.564 1.00 0.00 O ATOM 323 CB ARG A 668 15.320 3.325 1.843 1.00 0.00 C ATOM 324 CG ARG A 668 16.835 3.277 1.962 1.00 0.00 C ATOM 325 CD ARG A 668 17.287 3.454 3.403 1.00 0.00 C ATOM 326 NE ARG A 668 16.889 4.750 3.946 1.00 0.00 N ATOM 327 CZ ARG A 668 17.269 5.203 5.139 1.00 0.00 C ATOM 328 NH1 ARG A 668 18.054 4.467 5.916 1.00 0.00 N ATOM 329 NH2 ARG A 668 16.862 6.395 5.556 1.00 0.00 N ATOM 0 H ARG A 668 12.715 2.746 1.021 1.00 0.00 H new ATOM 0 HA ARG A 668 15.422 2.539 -0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 668 15.009 4.357 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 668 14.879 3.004 2.787 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.201 2.324 1.579 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.275 4.059 1.343 1.00 0.00 H new ATOM 0 HD2 ARG A 668 16.863 2.659 4.016 1.00 0.00 H new ATOM 0 HD3 ARG A 668 18.371 3.356 3.458 1.00 0.00 H new ATOM 0 HE ARG A 668 16.284 5.343 3.378 1.00 0.00 H new ATOM 0 HH11 ARG A 668 18.369 3.550 5.600 1.00 0.00 H new ATOM 0 HH12 ARG A 668 18.342 4.819 6.829 1.00 0.00 H new ATOM 0 HH21 ARG A 668 16.258 6.964 4.963 1.00 0.00 H new ATOM 0 HH22 ARG A 668 17.153 6.742 6.470 1.00 0.00 H new ATOM 343 N LYS A 669 13.948 0.711 2.189 1.00 0.00 N ATOM 344 CA LYS A 669 13.827 -0.648 2.703 1.00 0.00 C ATOM 345 C LYS A 669 12.613 -0.785 3.619 1.00 0.00 C ATOM 346 O LYS A 669 12.177 0.183 4.241 1.00 0.00 O ATOM 347 CB LYS A 669 15.104 -1.047 3.450 1.00 0.00 C ATOM 348 CG LYS A 669 15.230 -0.422 4.831 1.00 0.00 C ATOM 349 CD LYS A 669 14.544 -1.272 5.888 1.00 0.00 C ATOM 350 CE LYS A 669 13.762 -0.416 6.871 1.00 0.00 C ATOM 351 NZ LYS A 669 13.183 -1.228 7.977 1.00 0.00 N ATOM 0 H LYS A 669 13.390 1.403 2.689 1.00 0.00 H new ATOM 0 HA LYS A 669 13.687 -1.319 1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.131 -2.132 3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.968 -0.760 2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.284 -0.304 5.084 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.791 0.575 4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.871 -1.981 5.406 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.290 -1.857 6.426 1.00 0.00 H new ATOM 0 HE2 LYS A 669 14.417 0.349 7.287 1.00 0.00 H new ATOM 0 HE3 LYS A 669 12.961 0.102 6.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 13.102 -0.642 8.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 12.240 -1.570 7.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 13.802 -2.041 8.172 1.00 0.00 H new ATOM 365 N ALA A 670 12.077 -1.998 3.696 1.00 0.00 N ATOM 366 CA ALA A 670 10.915 -2.272 4.536 1.00 0.00 C ATOM 367 C ALA A 670 11.011 -3.656 5.174 1.00 0.00 C ATOM 368 O ALA A 670 11.517 -4.596 4.563 1.00 0.00 O ATOM 369 CB ALA A 670 9.634 -2.147 3.725 1.00 0.00 C ATOM 0 H ALA A 670 12.429 -2.809 3.187 1.00 0.00 H new ATOM 0 HA ALA A 670 10.895 -1.533 5.337 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.776 -2.354 4.365 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.553 -1.136 3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.653 -2.861 2.902 1.00 0.00 H new ATOM 375 N SER A 671 10.529 -3.771 6.409 1.00 0.00 N ATOM 376 CA SER A 671 10.566 -5.038 7.132 1.00 0.00 C ATOM 377 C SER A 671 9.164 -5.512 7.515 1.00 0.00 C ATOM 378 O SER A 671 9.001 -6.604 8.058 1.00 0.00 O ATOM 379 CB SER A 671 11.427 -4.901 8.390 1.00 0.00 C ATOM 380 OG SER A 671 11.400 -3.574 8.884 1.00 0.00 O ATOM 0 H SER A 671 10.108 -3.001 6.930 1.00 0.00 H new ATOM 0 HA SER A 671 11.003 -5.784 6.468 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.066 -5.586 9.158 1.00 0.00 H new ATOM 0 HB3 SER A 671 12.454 -5.188 8.164 1.00 0.00 H new ATOM 0 HG SER A 671 11.956 -3.513 9.689 1.00 0.00 H new ATOM 386 N GLU A 672 8.153 -4.694 7.230 1.00 0.00 N ATOM 387 CA GLU A 672 6.775 -5.053 7.548 1.00 0.00 C ATOM 388 C GLU A 672 5.994 -5.346 6.273 1.00 0.00 C ATOM 389 O GLU A 672 6.376 -4.915 5.184 1.00 0.00 O ATOM 390 CB GLU A 672 6.084 -3.934 8.337 1.00 0.00 C ATOM 391 CG GLU A 672 6.988 -3.229 9.338 1.00 0.00 C ATOM 392 CD GLU A 672 6.737 -3.677 10.765 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.873 -4.888 11.040 1.00 0.00 O ATOM 394 OE2 GLU A 672 6.403 -2.817 11.608 1.00 0.00 O ATOM 0 H GLU A 672 8.262 -3.784 6.782 1.00 0.00 H new ATOM 0 HA GLU A 672 6.796 -5.950 8.167 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.693 -3.197 7.635 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.229 -4.353 8.868 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.029 -3.420 9.079 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.834 -2.152 9.266 1.00 0.00 H new ATOM 401 N THR A 673 4.909 -6.098 6.413 1.00 0.00 N ATOM 402 CA THR A 673 4.085 -6.471 5.270 1.00 0.00 C ATOM 403 C THR A 673 2.602 -6.251 5.556 1.00 0.00 C ATOM 404 O THR A 673 2.119 -6.537 6.650 1.00 0.00 O ATOM 405 CB THR A 673 4.340 -7.936 4.898 1.00 0.00 C ATOM 406 OG1 THR A 673 5.686 -8.120 4.498 1.00 0.00 O ATOM 407 CG2 THR A 673 3.456 -8.437 3.775 1.00 0.00 C ATOM 0 H THR A 673 4.579 -6.462 7.307 1.00 0.00 H new ATOM 0 HA THR A 673 4.361 -5.832 4.431 1.00 0.00 H new ATOM 0 HB THR A 673 4.109 -8.506 5.798 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.232 -8.342 5.281 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.691 -9.480 3.565 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.410 -8.353 4.070 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.630 -7.839 2.881 1.00 0.00 H new ATOM 415 N CYS A 674 1.885 -5.742 4.564 1.00 0.00 N ATOM 416 CA CYS A 674 0.456 -5.491 4.705 1.00 0.00 C ATOM 417 C CYS A 674 -0.308 -6.811 4.797 1.00 0.00 C ATOM 418 O CYS A 674 -0.445 -7.530 3.808 1.00 0.00 O ATOM 419 CB CYS A 674 -0.049 -4.667 3.520 1.00 0.00 C ATOM 420 SG CYS A 674 -1.832 -4.368 3.523 1.00 0.00 S ATOM 0 H CYS A 674 2.269 -5.494 3.652 1.00 0.00 H new ATOM 0 HA CYS A 674 0.286 -4.928 5.623 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.468 -3.707 3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.219 -5.179 2.596 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.068 -3.149 3.138 1.00 0.00 H new ATOM 425 N SER A 675 -0.793 -7.125 5.996 1.00 0.00 N ATOM 426 CA SER A 675 -1.534 -8.362 6.226 1.00 0.00 C ATOM 427 C SER A 675 -2.885 -8.366 5.511 1.00 0.00 C ATOM 428 O SER A 675 -3.554 -9.397 5.446 1.00 0.00 O ATOM 429 CB SER A 675 -1.741 -8.579 7.726 1.00 0.00 C ATOM 430 OG SER A 675 -2.801 -7.776 8.216 1.00 0.00 O ATOM 0 H SER A 675 -0.686 -6.539 6.824 1.00 0.00 H new ATOM 0 HA SER A 675 -0.940 -9.178 5.814 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.958 -9.630 7.918 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.822 -8.340 8.261 1.00 0.00 H new ATOM 0 HG SER A 675 -2.435 -6.961 8.618 1.00 0.00 H new ATOM 436 N GLY A 676 -3.284 -7.215 4.973 1.00 0.00 N ATOM 437 CA GLY A 676 -4.554 -7.130 4.273 1.00 0.00 C ATOM 438 C GLY A 676 -4.494 -7.766 2.899 1.00 0.00 C ATOM 439 O GLY A 676 -5.335 -8.597 2.558 1.00 0.00 O ATOM 0 H GLY A 676 -2.753 -6.345 5.009 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.327 -7.620 4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.844 -6.084 4.175 1.00 0.00 H new ATOM 443 N CYS A 677 -3.495 -7.386 2.111 1.00 0.00 N ATOM 444 CA CYS A 677 -3.330 -7.937 0.772 1.00 0.00 C ATOM 445 C CYS A 677 -2.105 -8.852 0.699 1.00 0.00 C ATOM 446 O CYS A 677 -1.915 -9.569 -0.283 1.00 0.00 O ATOM 447 CB CYS A 677 -3.206 -6.812 -0.258 1.00 0.00 C ATOM 448 SG CYS A 677 -1.815 -5.697 0.030 1.00 0.00 S ATOM 0 H CYS A 677 -2.788 -6.700 2.376 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.215 -8.531 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.105 -7.252 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.129 -6.232 -0.259 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.858 -5.257 1.252 1.00 0.00 H new ATOM 453 N ASN A 678 -1.275 -8.818 1.743 1.00 0.00 N ATOM 454 CA ASN A 678 -0.070 -9.641 1.793 1.00 0.00 C ATOM 455 C ASN A 678 0.870 -9.309 0.637 1.00 0.00 C ATOM 456 O ASN A 678 1.678 -10.140 0.224 1.00 0.00 O ATOM 457 CB ASN A 678 -0.440 -11.125 1.754 1.00 0.00 C ATOM 458 CG ASN A 678 -0.839 -11.658 3.116 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.986 -11.516 3.539 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.109 -12.277 3.810 1.00 0.00 N ATOM 0 H ASN A 678 -1.417 -8.229 2.564 1.00 0.00 H new ATOM 0 HA ASN A 678 0.447 -9.425 2.728 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.262 -11.273 1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.407 -11.698 1.377 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -0.101 -12.658 4.733 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.047 -12.372 3.420 1.00 0.00 H new ATOM 467 N THR A 679 0.747 -8.095 0.108 1.00 0.00 N ATOM 468 CA THR A 679 1.575 -7.664 -1.013 1.00 0.00 C ATOM 469 C THR A 679 2.370 -6.402 -0.686 1.00 0.00 C ATOM 470 O THR A 679 3.513 -6.246 -1.115 1.00 0.00 O ATOM 471 CB THR A 679 0.698 -7.417 -2.242 1.00 0.00 C ATOM 472 OG1 THR A 679 0.048 -8.611 -2.643 1.00 0.00 O ATOM 473 CG2 THR A 679 1.465 -6.890 -3.437 1.00 0.00 C ATOM 0 H THR A 679 0.083 -7.394 0.437 1.00 0.00 H new ATOM 0 HA THR A 679 2.289 -8.461 -1.219 1.00 0.00 H new ATOM 0 HB THR A 679 -0.020 -6.658 -1.931 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.552 -8.912 -1.929 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.780 -6.738 -4.271 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.936 -5.942 -3.178 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.232 -7.610 -3.724 1.00 0.00 H new ATOM 481 N ALA A 680 1.748 -5.501 0.065 1.00 0.00 N ATOM 482 CA ALA A 680 2.386 -4.244 0.441 1.00 0.00 C ATOM 483 C ALA A 680 3.478 -4.451 1.484 1.00 0.00 C ATOM 484 O ALA A 680 3.458 -5.421 2.241 1.00 0.00 O ATOM 485 CB ALA A 680 1.344 -3.264 0.957 1.00 0.00 C ATOM 0 H ALA A 680 0.801 -5.617 0.426 1.00 0.00 H new ATOM 0 HA ALA A 680 2.859 -3.833 -0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.830 -2.329 1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.607 -3.072 0.177 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.847 -3.688 1.829 1.00 0.00 H new ATOM 491 N ARG A 681 4.425 -3.518 1.519 1.00 0.00 N ATOM 492 CA ARG A 681 5.529 -3.573 2.469 1.00 0.00 C ATOM 493 C ARG A 681 5.812 -2.188 3.039 1.00 0.00 C ATOM 494 O ARG A 681 5.731 -1.187 2.325 1.00 0.00 O ATOM 495 CB ARG A 681 6.785 -4.121 1.788 1.00 0.00 C ATOM 496 CG ARG A 681 6.641 -5.557 1.313 1.00 0.00 C ATOM 497 CD ARG A 681 6.949 -6.543 2.428 1.00 0.00 C ATOM 498 NE ARG A 681 8.387 -6.730 2.610 1.00 0.00 N ATOM 499 CZ ARG A 681 8.927 -7.790 3.207 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.156 -8.762 3.678 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.245 -7.880 3.331 1.00 0.00 N ATOM 0 H ARG A 681 4.449 -2.711 0.896 1.00 0.00 H new ATOM 0 HA ARG A 681 5.248 -4.238 3.286 1.00 0.00 H new ATOM 0 HB2 ARG A 681 7.032 -3.488 0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.622 -4.059 2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.627 -5.722 0.949 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.313 -5.733 0.473 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.509 -6.187 3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.484 -7.503 2.202 1.00 0.00 H new ATOM 0 HE ARG A 681 9.014 -6.006 2.259 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.142 -8.700 3.584 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.577 -9.571 4.134 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.843 -7.137 2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.660 -8.692 3.788 1.00 0.00 H new ATOM 515 N TYR A 682 6.141 -2.130 4.325 1.00 0.00 N ATOM 516 CA TYR A 682 6.433 -0.860 4.980 1.00 0.00 C ATOM 517 C TYR A 682 7.398 -1.060 6.145 1.00 0.00 C ATOM 518 O TYR A 682 7.381 -2.097 6.806 1.00 0.00 O ATOM 519 CB TYR A 682 5.143 -0.212 5.483 1.00 0.00 C ATOM 520 CG TYR A 682 4.206 0.216 4.376 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.449 1.370 3.643 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.080 -0.535 4.065 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.596 1.764 2.630 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.221 -0.148 3.053 1.00 0.00 C ATOM 525 CZ TYR A 682 2.485 1.002 2.339 1.00 0.00 C ATOM 526 OH TYR A 682 1.633 1.391 1.331 1.00 0.00 O ATOM 0 H TYR A 682 6.212 -2.946 4.933 1.00 0.00 H new ATOM 0 HA TYR A 682 6.901 -0.202 4.248 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.624 -0.915 6.135 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.396 0.658 6.089 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.319 1.969 3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.872 -1.436 4.623 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.799 2.664 2.069 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.349 -0.742 2.823 1.00 0.00 H new ATOM 0 HH TYR A 682 0.901 0.744 1.254 1.00 0.00 H new ATOM 536 N CYS A 683 8.239 -0.063 6.394 1.00 0.00 N ATOM 537 CA CYS A 683 9.202 -0.140 7.482 1.00 0.00 C ATOM 538 C CYS A 683 8.632 0.466 8.764 1.00 0.00 C ATOM 539 O CYS A 683 9.125 0.189 9.859 1.00 0.00 O ATOM 540 CB CYS A 683 10.511 0.559 7.095 1.00 0.00 C ATOM 541 SG CYS A 683 10.398 2.358 6.980 1.00 0.00 S ATOM 0 H CYS A 683 8.273 0.805 5.859 1.00 0.00 H new ATOM 0 HA CYS A 683 9.413 -1.193 7.670 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.275 0.302 7.829 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.847 0.167 6.135 1.00 0.00 H new ATOM 0 HG CYS A 683 9.150 2.718 7.028 1.00 0.00 H new ATOM 546 N GLY A 684 7.593 1.292 8.631 1.00 0.00 N ATOM 547 CA GLY A 684 6.992 1.909 9.797 1.00 0.00 C ATOM 548 C GLY A 684 5.513 2.188 9.611 1.00 0.00 C ATOM 549 O GLY A 684 5.058 2.437 8.495 1.00 0.00 O ATOM 0 H GLY A 684 7.162 1.541 7.741 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.129 1.257 10.660 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.509 2.843 10.017 1.00 0.00 H new ATOM 553 N SER A 685 4.762 2.144 10.707 1.00 0.00 N ATOM 554 CA SER A 685 3.323 2.389 10.667 1.00 0.00 C ATOM 555 C SER A 685 2.995 3.644 9.861 1.00 0.00 C ATOM 556 O SER A 685 2.011 3.678 9.122 1.00 0.00 O ATOM 557 CB SER A 685 2.767 2.521 12.085 1.00 0.00 C ATOM 558 OG SER A 685 3.235 3.704 12.709 1.00 0.00 O ATOM 0 H SER A 685 5.127 1.940 11.637 1.00 0.00 H new ATOM 0 HA SER A 685 2.854 1.537 10.175 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.678 2.530 12.052 1.00 0.00 H new ATOM 0 HB3 SER A 685 3.061 1.654 12.676 1.00 0.00 H new ATOM 0 HG SER A 685 2.864 3.765 13.614 1.00 0.00 H new ATOM 564 N PHE A 686 3.822 4.675 10.007 1.00 0.00 N ATOM 565 CA PHE A 686 3.609 5.926 9.289 1.00 0.00 C ATOM 566 C PHE A 686 3.737 5.714 7.784 1.00 0.00 C ATOM 567 O PHE A 686 3.022 6.336 6.998 1.00 0.00 O ATOM 568 CB PHE A 686 4.594 6.998 9.762 1.00 0.00 C ATOM 569 CG PHE A 686 6.033 6.684 9.462 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.761 5.843 10.289 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.659 7.235 8.355 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.085 5.559 10.018 1.00 0.00 C ATOM 573 CE2 PHE A 686 7.984 6.954 8.079 1.00 0.00 C ATOM 574 CZ PHE A 686 8.698 6.115 8.912 1.00 0.00 C ATOM 0 H PHE A 686 4.642 4.669 10.613 1.00 0.00 H new ATOM 0 HA PHE A 686 2.597 6.270 9.504 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.335 7.947 9.293 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.479 7.133 10.838 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.287 5.405 11.155 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.105 7.892 7.700 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.641 4.902 10.671 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.460 7.390 7.213 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.734 5.894 8.699 1.00 0.00 H new ATOM 584 N CYS A 687 4.653 4.835 7.384 1.00 0.00 N ATOM 585 CA CYS A 687 4.869 4.555 5.970 1.00 0.00 C ATOM 586 C CYS A 687 3.631 3.927 5.346 1.00 0.00 C ATOM 587 O CYS A 687 3.236 4.279 4.234 1.00 0.00 O ATOM 588 CB CYS A 687 6.070 3.629 5.791 1.00 0.00 C ATOM 589 SG CYS A 687 7.522 4.130 6.740 1.00 0.00 S ATOM 0 H CYS A 687 5.254 4.308 8.017 1.00 0.00 H new ATOM 0 HA CYS A 687 5.069 5.500 5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.786 2.619 6.085 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.333 3.591 4.734 1.00 0.00 H new ATOM 0 HG CYS A 687 7.282 5.260 7.337 1.00 0.00 H new ATOM 594 N GLN A 688 3.023 2.994 6.067 1.00 0.00 N ATOM 595 CA GLN A 688 1.830 2.316 5.583 1.00 0.00 C ATOM 596 C GLN A 688 0.699 3.324 5.373 1.00 0.00 C ATOM 597 O GLN A 688 0.006 3.292 4.357 1.00 0.00 O ATOM 598 CB GLN A 688 1.422 1.209 6.571 1.00 0.00 C ATOM 599 CG GLN A 688 -0.034 1.248 7.024 1.00 0.00 C ATOM 600 CD GLN A 688 -0.995 0.799 5.941 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.586 1.620 5.240 1.00 0.00 O ATOM 602 NE2 GLN A 688 -1.157 -0.511 5.800 1.00 0.00 N ATOM 0 H GLN A 688 3.337 2.690 6.989 1.00 0.00 H new ATOM 0 HA GLN A 688 2.042 1.850 4.621 1.00 0.00 H new ATOM 0 HB2 GLN A 688 1.616 0.241 6.108 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.062 1.276 7.451 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -0.155 0.610 7.899 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -0.288 2.262 7.332 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -0.647 -1.156 6.403 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.792 -0.873 5.088 1.00 0.00 H new ATOM 611 N HIS A 689 0.523 4.215 6.343 1.00 0.00 N ATOM 612 CA HIS A 689 -0.521 5.232 6.274 1.00 0.00 C ATOM 613 C HIS A 689 -0.229 6.259 5.183 1.00 0.00 C ATOM 614 O HIS A 689 -1.142 6.739 4.510 1.00 0.00 O ATOM 615 CB HIS A 689 -0.661 5.937 7.624 1.00 0.00 C ATOM 616 CG HIS A 689 -1.610 5.254 8.559 1.00 0.00 C ATOM 617 ND1 HIS A 689 -1.942 5.761 9.799 1.00 0.00 N ATOM 618 CD2 HIS A 689 -2.301 4.096 8.430 1.00 0.00 C ATOM 619 CE1 HIS A 689 -2.795 4.944 10.391 1.00 0.00 C ATOM 620 NE2 HIS A 689 -3.029 3.928 9.582 1.00 0.00 N ATOM 0 H HIS A 689 1.092 4.254 7.189 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.457 4.731 6.027 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.320 5.999 8.096 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -1.000 6.959 7.458 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -1.585 6.630 10.196 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -2.283 3.430 7.580 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.227 5.084 11.371 1.00 0.00 H new ATOM 629 N LYS A 690 1.044 6.599 5.017 1.00 0.00 N ATOM 630 CA LYS A 690 1.451 7.579 4.012 1.00 0.00 C ATOM 631 C LYS A 690 1.002 7.159 2.615 1.00 0.00 C ATOM 632 O LYS A 690 0.352 7.922 1.901 1.00 0.00 O ATOM 633 CB LYS A 690 2.973 7.752 4.034 1.00 0.00 C ATOM 634 CG LYS A 690 3.447 9.118 3.559 1.00 0.00 C ATOM 635 CD LYS A 690 2.866 9.478 2.199 1.00 0.00 C ATOM 636 CE LYS A 690 3.251 8.464 1.131 1.00 0.00 C ATOM 637 NZ LYS A 690 4.135 9.061 0.092 1.00 0.00 N ATOM 0 H LYS A 690 1.813 6.212 5.564 1.00 0.00 H new ATOM 0 HA LYS A 690 0.972 8.527 4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.333 7.587 5.050 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.425 6.984 3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.161 9.876 4.288 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.536 9.125 3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.780 9.534 2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.217 10.467 1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.758 7.620 1.598 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.349 8.073 0.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.940 8.616 -0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.954 10.083 0.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.130 8.902 0.349 1.00 0.00 H new ATOM 651 N ASP A 691 1.347 5.932 2.240 1.00 0.00 N ATOM 652 CA ASP A 691 0.973 5.406 0.932 1.00 0.00 C ATOM 653 C ASP A 691 -0.432 4.806 0.964 1.00 0.00 C ATOM 654 O ASP A 691 -0.989 4.457 -0.077 1.00 0.00 O ATOM 655 CB ASP A 691 1.980 4.346 0.477 1.00 0.00 C ATOM 656 CG ASP A 691 3.126 4.938 -0.317 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.692 5.960 0.126 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.460 4.381 -1.383 1.00 0.00 O ATOM 0 H ASP A 691 1.882 5.286 2.820 1.00 0.00 H new ATOM 0 HA ASP A 691 0.979 6.234 0.223 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.377 3.828 1.350 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.468 3.600 -0.131 1.00 0.00 H new ATOM 663 N TRP A 692 -0.997 4.675 2.164 1.00 0.00 N ATOM 664 CA TRP A 692 -2.330 4.105 2.330 1.00 0.00 C ATOM 665 C TRP A 692 -3.326 4.681 1.327 1.00 0.00 C ATOM 666 O TRP A 692 -4.117 3.942 0.740 1.00 0.00 O ATOM 667 CB TRP A 692 -2.833 4.334 3.757 1.00 0.00 C ATOM 668 CG TRP A 692 -4.196 3.764 4.009 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.232 4.370 4.664 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.674 2.473 3.610 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.322 3.535 4.695 1.00 0.00 N ATOM 672 CE2 TRP A 692 -6.005 2.366 4.055 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.108 1.396 2.919 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.777 1.229 3.830 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.875 0.269 2.698 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.197 0.193 3.151 1.00 0.00 C ATOM 0 H TRP A 692 -0.550 4.957 3.036 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.251 3.034 2.141 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.127 3.890 4.458 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.853 5.405 3.959 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.198 5.360 5.094 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.222 3.750 5.125 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.089 1.445 2.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.797 1.167 4.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.447 -0.568 2.166 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.771 -0.702 2.961 1.00 0.00 H new ATOM 687 N GLU A 693 -3.300 5.999 1.137 1.00 0.00 N ATOM 688 CA GLU A 693 -4.218 6.657 0.212 1.00 0.00 C ATOM 689 C GLU A 693 -4.171 6.012 -1.170 1.00 0.00 C ATOM 690 O GLU A 693 -5.206 5.815 -1.808 1.00 0.00 O ATOM 691 CB GLU A 693 -3.897 8.157 0.121 1.00 0.00 C ATOM 692 CG GLU A 693 -3.261 8.586 -1.194 1.00 0.00 C ATOM 693 CD GLU A 693 -2.868 10.051 -1.201 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.774 10.907 -1.277 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.655 10.341 -1.131 1.00 0.00 O ATOM 0 H GLU A 693 -2.654 6.630 1.611 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.230 6.537 0.598 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.817 8.722 0.267 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.227 8.423 0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.378 7.976 -1.382 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.959 8.397 -2.010 1.00 0.00 H new ATOM 702 N LYS A 694 -2.968 5.686 -1.630 1.00 0.00 N ATOM 703 CA LYS A 694 -2.794 5.066 -2.935 1.00 0.00 C ATOM 704 C LYS A 694 -2.920 3.546 -2.850 1.00 0.00 C ATOM 705 O LYS A 694 -3.606 2.923 -3.660 1.00 0.00 O ATOM 706 CB LYS A 694 -1.431 5.441 -3.521 1.00 0.00 C ATOM 707 CG LYS A 694 -1.346 6.886 -3.984 1.00 0.00 C ATOM 708 CD LYS A 694 0.056 7.239 -4.452 1.00 0.00 C ATOM 709 CE LYS A 694 0.987 7.497 -3.278 1.00 0.00 C ATOM 710 NZ LYS A 694 1.907 8.638 -3.537 1.00 0.00 N ATOM 0 H LYS A 694 -2.100 5.841 -1.117 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.584 5.437 -3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.661 5.262 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.214 4.785 -4.364 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -2.054 7.051 -4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.636 7.548 -3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.453 6.427 -5.061 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.017 8.124 -5.088 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.396 7.703 -2.385 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.571 6.599 -3.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.524 8.780 -2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.489 8.432 -4.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 1.351 9.501 -3.706 1.00 0.00 H new ATOM 724 N HIS A 695 -2.233 2.955 -1.877 1.00 0.00 N ATOM 725 CA HIS A 695 -2.243 1.507 -1.701 1.00 0.00 C ATOM 726 C HIS A 695 -3.650 0.956 -1.478 1.00 0.00 C ATOM 727 O HIS A 695 -4.000 -0.092 -2.023 1.00 0.00 O ATOM 728 CB HIS A 695 -1.345 1.109 -0.530 1.00 0.00 C ATOM 729 CG HIS A 695 -1.298 -0.369 -0.302 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.917 -1.278 -1.264 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.610 -1.096 0.800 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.012 -2.503 -0.730 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.426 -2.447 0.522 1.00 0.00 N ATOM 0 H HIS A 695 -1.662 3.458 -1.198 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.861 1.073 -2.625 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.335 1.474 -0.714 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.701 1.599 0.376 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.947 -0.691 1.743 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.780 -3.417 -1.256 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.579 -3.232 1.155 1.00 0.00 H new ATOM 741 N HIS A 696 -4.450 1.639 -0.666 1.00 0.00 N ATOM 742 CA HIS A 696 -5.805 1.188 -0.366 1.00 0.00 C ATOM 743 C HIS A 696 -6.630 0.960 -1.627 1.00 0.00 C ATOM 744 O HIS A 696 -7.508 0.097 -1.640 1.00 0.00 O ATOM 745 CB HIS A 696 -6.519 2.133 0.609 1.00 0.00 C ATOM 746 CG HIS A 696 -6.976 3.432 0.027 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.696 4.700 0.399 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.854 3.531 -1.031 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.400 5.534 -0.429 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.091 4.806 -1.283 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.183 2.508 -0.203 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.708 0.222 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.385 1.615 1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.847 2.344 1.441 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.075 4.984 1.157 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.281 2.698 -1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.390 6.613 -0.388 1.00 0.00 H new ATOM 759 N HIS A 697 -6.338 1.694 -2.701 1.00 0.00 N ATOM 760 CA HIS A 697 -7.062 1.497 -3.952 1.00 0.00 C ATOM 761 C HIS A 697 -6.856 0.068 -4.448 1.00 0.00 C ATOM 762 O HIS A 697 -7.719 -0.499 -5.119 1.00 0.00 O ATOM 763 CB HIS A 697 -6.571 2.465 -5.036 1.00 0.00 C ATOM 764 CG HIS A 697 -6.623 3.914 -4.662 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.760 4.537 -4.193 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.669 4.872 -4.722 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.501 5.817 -3.984 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.240 6.044 -4.295 1.00 0.00 N ATOM 0 H HIS A 697 -5.619 2.417 -2.729 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.118 1.686 -3.759 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.543 2.208 -5.292 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.171 2.315 -5.934 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.647 4.739 -5.046 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.204 6.552 -3.620 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.766 6.945 -4.229 1.00 0.00 H new ATOM 777 N ILE A 698 -5.693 -0.499 -4.128 1.00 0.00 N ATOM 778 CA ILE A 698 -5.353 -1.853 -4.555 1.00 0.00 C ATOM 779 C ILE A 698 -5.711 -2.888 -3.494 1.00 0.00 C ATOM 780 O ILE A 698 -6.411 -3.860 -3.778 1.00 0.00 O ATOM 781 CB ILE A 698 -3.847 -1.993 -4.871 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.278 -0.705 -5.474 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.616 -3.165 -5.814 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.771 -0.608 -5.367 1.00 0.00 C ATOM 0 H ILE A 698 -4.971 -0.040 -3.574 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.937 -2.035 -5.457 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.324 -2.180 -3.933 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.565 -0.646 -6.524 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.727 0.152 -4.972 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.551 -3.254 -6.030 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.970 -4.084 -5.346 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.162 -2.998 -6.743 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.434 0.328 -5.813 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.478 -0.636 -4.317 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.314 -1.446 -5.893 1.00 0.00 H new ATOM 796 N CYS A 699 -5.211 -2.677 -2.276 1.00 0.00 N ATOM 797 CA CYS A 699 -5.448 -3.585 -1.153 1.00 0.00 C ATOM 798 C CYS A 699 -6.860 -4.165 -1.163 1.00 0.00 C ATOM 799 O CYS A 699 -7.783 -3.579 -1.729 1.00 0.00 O ATOM 800 CB CYS A 699 -5.204 -2.854 0.168 1.00 0.00 C ATOM 801 SG CYS A 699 -4.833 -3.946 1.559 1.00 0.00 S ATOM 0 H CYS A 699 -4.630 -1.872 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.750 -4.416 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.377 -2.156 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.086 -2.261 0.411 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.602 -3.765 1.936 1.00 0.00 H new