USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=19 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 -52:sc= 0.776 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.11! C(o=-4.7!,f=-5.6!) USER MOD Set 1.4: A 699 CYS SG : rot 111:sc= 0.468 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.48! C(o=-16!,f=-13!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -3.68 X(o=-13!,f=-13) USER MOD Set 3.1: A 688 GLN : amide:sc= -2.36 K(o=-2.9,f=-5.3!) USER MOD Set 3.2: A 689 HIS :FLIP no HD1:sc= -0.555 F(o=-5.4,f=-2.9) USER MOD Set 4.1: A 663 CYS SG : rot 151:sc= -0.84 USER MOD Set 4.2: A 665 ASN : amide:sc= -3.44 X(o=0.34,f=0.016!) USER MOD Set 4.3: A 666 CYS SG : rot 86:sc= 0.678 USER MOD Set 4.4: A 683 CYS SG : rot -16:sc= 1.31 USER MOD Set 4.5: A 687 CYS SG : rot 10:sc= 2.63 USER MOD Set 4.6: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.7: A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 662 SER OG : rot -15:sc= 0.593 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 62:sc= -1.05 USER MOD Single : A 675 SER OG : rot -89:sc= 1.13 USER MOD Single : A 678 ASN : amide:sc= -0.032 X(o=-0.032,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.144 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.434 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0188 USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0653 USER MOD Single : B1111 SER OG : rot 1:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.311 2.778 8.189 1.00 0.00 N ATOM 46 CA ASN B1104 -8.188 2.229 8.939 1.00 0.00 C ATOM 47 C ASN B1104 -7.647 0.968 8.265 1.00 0.00 C ATOM 48 O ASN B1104 -8.327 -0.057 8.218 1.00 0.00 O ATOM 49 CB ASN B1104 -8.615 1.909 10.373 1.00 0.00 C ATOM 50 CG ASN B1104 -9.189 3.115 11.089 1.00 0.00 C ATOM 51 OD1 ASN B1104 -10.402 3.228 11.266 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.317 4.027 11.505 1.00 0.00 N ATOM 0 HA ASN B1104 -7.396 2.978 8.960 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.358 1.111 10.358 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.756 1.534 10.930 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -8.645 4.861 11.992 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -7.320 3.893 11.337 1.00 0.00 H new ATOM 59 N PRO B1105 -6.412 1.023 7.730 1.00 0.00 N ATOM 60 CA PRO B1105 -5.794 -0.125 7.058 1.00 0.00 C ATOM 61 C PRO B1105 -5.481 -1.264 8.027 1.00 0.00 C ATOM 62 O PRO B1105 -5.189 -1.028 9.199 1.00 0.00 O ATOM 63 CB PRO B1105 -4.499 0.451 6.478 1.00 0.00 C ATOM 64 CG PRO B1105 -4.195 1.634 7.328 1.00 0.00 C ATOM 65 CD PRO B1105 -5.524 2.202 7.735 1.00 0.00 C ATOM 0 HA PRO B1105 -6.455 -0.559 6.308 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.691 -0.279 6.513 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.626 0.736 5.434 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.609 1.347 8.201 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.608 2.370 6.778 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.478 2.667 8.720 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.866 2.966 7.037 1.00 0.00 H new ATOM 73 N PRO B1106 -5.535 -2.520 7.547 1.00 0.00 N ATOM 74 CA PRO B1106 -5.253 -3.695 8.380 1.00 0.00 C ATOM 75 C PRO B1106 -3.891 -3.604 9.065 1.00 0.00 C ATOM 76 O PRO B1106 -3.096 -2.713 8.767 1.00 0.00 O ATOM 77 CB PRO B1106 -5.271 -4.856 7.381 1.00 0.00 C ATOM 78 CG PRO B1106 -6.114 -4.374 6.251 1.00 0.00 C ATOM 79 CD PRO B1106 -5.872 -2.893 6.161 1.00 0.00 C ATOM 0 HA PRO B1106 -5.975 -3.802 9.190 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.264 -5.104 7.045 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.689 -5.757 7.830 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.842 -4.872 5.320 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.168 -4.588 6.431 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.060 -2.659 5.473 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.755 -2.362 5.805 1.00 0.00 H new ATOM 87 N PRO B1107 -3.604 -4.529 9.998 1.00 0.00 N ATOM 88 CA PRO B1107 -2.331 -4.546 10.726 1.00 0.00 C ATOM 89 C PRO B1107 -1.161 -4.964 9.842 1.00 0.00 C ATOM 90 O PRO B1107 -1.348 -5.604 8.807 1.00 0.00 O ATOM 91 CB PRO B1107 -2.565 -5.581 11.828 1.00 0.00 C ATOM 92 CG PRO B1107 -3.612 -6.487 11.278 1.00 0.00 C ATOM 93 CD PRO B1107 -4.495 -5.628 10.416 1.00 0.00 C ATOM 0 HA PRO B1107 -2.064 -3.558 11.100 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.650 -6.127 12.059 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.896 -5.108 12.752 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.164 -7.293 10.696 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.185 -6.953 12.080 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.880 -6.181 9.559 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.358 -5.257 10.969 1.00 0.00 H new ATOM 101 N LEU B1108 0.047 -4.600 10.259 1.00 0.00 N ATOM 102 CA LEU B1108 1.250 -4.937 9.508 1.00 0.00 C ATOM 103 C LEU B1108 1.897 -6.206 10.059 1.00 0.00 C ATOM 104 O LEU B1108 1.867 -6.455 11.263 1.00 0.00 O ATOM 105 CB LEU B1108 2.251 -3.778 9.560 1.00 0.00 C ATOM 106 CG LEU B1108 2.199 -2.821 8.367 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.118 -1.631 8.598 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.577 -3.548 7.085 1.00 0.00 C ATOM 0 H LEU B1108 0.219 -4.071 11.114 1.00 0.00 H new ATOM 0 HA LEU B1108 0.963 -5.115 8.472 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.075 -3.207 10.472 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.257 -4.191 9.631 1.00 0.00 H new ATOM 0 HG LEU B1108 1.179 -2.452 8.265 1.00 0.00 H new ATOM 0 HD11 LEU B1108 3.068 -0.961 7.740 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.803 -1.097 9.494 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.142 -1.982 8.726 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.535 -2.853 6.247 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.588 -3.945 7.177 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.879 -4.368 6.912 1.00 0.00 H new ATOM 120 N ILE B1109 2.483 -7.001 9.170 1.00 0.00 N ATOM 121 CA ILE B1109 3.139 -8.241 9.570 1.00 0.00 C ATOM 122 C ILE B1109 4.638 -8.178 9.291 1.00 0.00 C ATOM 123 O ILE B1109 5.059 -7.957 8.157 1.00 0.00 O ATOM 124 CB ILE B1109 2.543 -9.469 8.848 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.034 -9.093 7.456 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.417 -10.072 9.672 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.720 -10.288 6.582 1.00 0.00 C ATOM 0 H ILE B1109 2.517 -6.809 8.169 1.00 0.00 H new ATOM 0 HA ILE B1109 2.969 -8.352 10.641 1.00 0.00 H new ATOM 0 HB ILE B1109 3.334 -10.210 8.734 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.137 -8.483 7.559 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.783 -8.477 6.959 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.007 -10.937 9.150 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.803 -10.383 10.643 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.633 -9.329 9.815 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.364 -9.945 5.610 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.621 -10.887 6.448 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.949 -10.894 7.057 1.00 0.00 H new ATOM 139 N SER B1110 5.439 -8.377 10.333 1.00 0.00 N ATOM 140 CA SER B1110 6.889 -8.343 10.194 1.00 0.00 C ATOM 141 C SER B1110 7.429 -9.710 9.790 1.00 0.00 C ATOM 142 O SER B1110 7.105 -10.724 10.409 1.00 0.00 O ATOM 143 CB SER B1110 7.539 -7.890 11.502 1.00 0.00 C ATOM 144 OG SER B1110 6.723 -8.210 12.615 1.00 0.00 O ATOM 0 H SER B1110 5.109 -8.563 11.280 1.00 0.00 H new ATOM 0 HA SER B1110 7.136 -7.629 9.409 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.513 -8.367 11.612 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.713 -6.814 11.472 1.00 0.00 H new ATOM 0 HG SER B1110 7.162 -7.912 13.439 1.00 0.00 H new ATOM 150 N SER B1111 8.255 -9.730 8.748 1.00 0.00 N ATOM 151 CA SER B1111 8.841 -10.973 8.260 1.00 0.00 C ATOM 152 C SER B1111 10.364 -10.908 8.296 1.00 0.00 C ATOM 153 O SER B1111 10.970 -10.004 7.721 1.00 0.00 O ATOM 154 CB SER B1111 8.364 -11.261 6.836 1.00 0.00 C ATOM 155 OG SER B1111 9.095 -10.503 5.889 1.00 0.00 O ATOM 0 H SER B1111 8.533 -8.899 8.226 1.00 0.00 H new ATOM 0 HA SER B1111 8.515 -11.781 8.915 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.476 -12.324 6.620 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.303 -11.028 6.751 1.00 0.00 H new ATOM 0 HG SER B1111 9.770 -9.965 6.352 1.00 0.00 H new ATOM 243 N SER A 662 11.704 -3.534 0.226 1.00 0.00 N ATOM 244 CA SER A 662 11.723 -2.096 -0.015 1.00 0.00 C ATOM 245 C SER A 662 10.395 -1.462 0.383 1.00 0.00 C ATOM 246 O SER A 662 9.326 -1.988 0.073 1.00 0.00 O ATOM 247 CB SER A 662 12.022 -1.805 -1.486 1.00 0.00 C ATOM 248 OG SER A 662 11.610 -2.879 -2.314 1.00 0.00 O ATOM 0 HA SER A 662 12.512 -1.661 0.599 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.511 -0.891 -1.790 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.090 -1.631 -1.615 1.00 0.00 H new ATOM 0 HG SER A 662 11.439 -3.671 -1.762 1.00 0.00 H new ATOM 254 N CYS A 663 10.469 -0.330 1.078 1.00 0.00 N ATOM 255 CA CYS A 663 9.275 0.376 1.525 1.00 0.00 C ATOM 256 C CYS A 663 8.537 1.011 0.350 1.00 0.00 C ATOM 257 O CYS A 663 9.121 1.766 -0.427 1.00 0.00 O ATOM 258 CB CYS A 663 9.665 1.452 2.537 1.00 0.00 C ATOM 259 SG CYS A 663 8.317 1.993 3.610 1.00 0.00 S ATOM 0 H CYS A 663 11.346 0.118 1.344 1.00 0.00 H new ATOM 0 HA CYS A 663 8.605 -0.345 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.477 1.072 3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.053 2.316 1.998 1.00 0.00 H new ATOM 0 HG CYS A 663 8.801 2.383 4.752 1.00 0.00 H new ATOM 264 N TRP A 664 7.250 0.701 0.229 1.00 0.00 N ATOM 265 CA TRP A 664 6.432 1.242 -0.850 1.00 0.00 C ATOM 266 C TRP A 664 6.317 2.763 -0.753 1.00 0.00 C ATOM 267 O TRP A 664 6.087 3.444 -1.753 1.00 0.00 O ATOM 268 CB TRP A 664 5.033 0.620 -0.821 1.00 0.00 C ATOM 269 CG TRP A 664 5.004 -0.814 -1.258 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.989 -1.745 -1.081 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.937 -1.482 -1.945 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.598 -2.949 -1.614 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.345 -2.814 -2.150 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.676 -1.087 -2.405 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.539 -3.750 -2.794 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.878 -2.018 -3.044 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.312 -3.334 -3.233 1.00 0.00 C ATOM 0 H TRP A 664 6.752 0.078 0.865 1.00 0.00 H new ATOM 0 HA TRP A 664 6.922 0.993 -1.791 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.634 0.691 0.191 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.373 1.201 -1.465 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.935 -1.561 -0.594 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.152 -3.806 -1.611 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.332 -0.073 -2.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.871 -4.767 -2.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.903 -1.724 -3.403 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.665 -4.037 -3.736 1.00 0.00 H new ATOM 288 N ASN A 665 6.470 3.286 0.462 1.00 0.00 N ATOM 289 CA ASN A 665 6.374 4.723 0.703 1.00 0.00 C ATOM 290 C ASN A 665 7.755 5.381 0.717 1.00 0.00 C ATOM 291 O ASN A 665 8.050 6.244 -0.111 1.00 0.00 O ATOM 292 CB ASN A 665 5.652 4.980 2.033 1.00 0.00 C ATOM 293 CG ASN A 665 5.990 6.329 2.645 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.816 7.372 2.015 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.483 6.311 3.878 1.00 0.00 N ATOM 0 H ASN A 665 6.662 2.733 1.297 1.00 0.00 H new ATOM 0 HA ASN A 665 5.802 5.167 -0.112 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.576 4.920 1.872 1.00 0.00 H new ATOM 0 HB3 ASN A 665 5.913 4.192 2.739 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.734 7.185 4.340 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.611 5.423 4.363 1.00 0.00 H new ATOM 302 N CYS A 666 8.591 4.978 1.670 1.00 0.00 N ATOM 303 CA CYS A 666 9.933 5.540 1.799 1.00 0.00 C ATOM 304 C CYS A 666 10.722 5.405 0.499 1.00 0.00 C ATOM 305 O CYS A 666 11.133 6.406 -0.088 1.00 0.00 O ATOM 306 CB CYS A 666 10.691 4.865 2.944 1.00 0.00 C ATOM 307 SG CYS A 666 10.114 5.340 4.590 1.00 0.00 S ATOM 0 H CYS A 666 8.364 4.265 2.364 1.00 0.00 H new ATOM 0 HA CYS A 666 9.825 6.602 2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.602 3.784 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.750 5.108 2.858 1.00 0.00 H new ATOM 0 HG CYS A 666 9.112 4.586 4.933 1.00 0.00 H new ATOM 312 N GLY A 667 10.937 4.170 0.052 1.00 0.00 N ATOM 313 CA GLY A 667 11.680 3.952 -1.175 1.00 0.00 C ATOM 314 C GLY A 667 13.096 3.479 -0.917 1.00 0.00 C ATOM 315 O GLY A 667 13.982 3.667 -1.751 1.00 0.00 O ATOM 0 H GLY A 667 10.612 3.322 0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.159 3.214 -1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.708 4.878 -1.749 1.00 0.00 H new ATOM 319 N ARG A 668 13.310 2.866 0.244 1.00 0.00 N ATOM 320 CA ARG A 668 14.628 2.365 0.611 1.00 0.00 C ATOM 321 C ARG A 668 14.549 0.911 1.065 1.00 0.00 C ATOM 322 O ARG A 668 14.959 0.002 0.342 1.00 0.00 O ATOM 323 CB ARG A 668 15.235 3.230 1.718 1.00 0.00 C ATOM 324 CG ARG A 668 16.618 3.764 1.383 1.00 0.00 C ATOM 325 CD ARG A 668 17.289 4.377 2.601 1.00 0.00 C ATOM 326 NE ARG A 668 17.928 3.366 3.441 1.00 0.00 N ATOM 327 CZ ARG A 668 19.076 2.767 3.135 1.00 0.00 C ATOM 328 NH1 ARG A 668 19.714 3.072 2.011 1.00 0.00 N ATOM 329 NH2 ARG A 668 19.588 1.858 3.954 1.00 0.00 N ATOM 0 H ARG A 668 12.587 2.705 0.945 1.00 0.00 H new ATOM 0 HA ARG A 668 15.269 2.416 -0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.569 4.069 1.918 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.293 2.644 2.635 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.237 2.955 0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 668 16.539 4.513 0.595 1.00 0.00 H new ATOM 0 HD2 ARG A 668 18.035 5.103 2.277 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.548 4.921 3.188 1.00 0.00 H new ATOM 0 HE ARG A 668 17.467 3.104 4.313 1.00 0.00 H new ATOM 0 HH11 ARG A 668 19.324 3.769 1.376 1.00 0.00 H new ATOM 0 HH12 ARG A 668 20.594 2.609 1.782 1.00 0.00 H new ATOM 0 HH21 ARG A 668 19.102 1.618 4.818 1.00 0.00 H new ATOM 0 HH22 ARG A 668 20.468 1.399 3.720 1.00 0.00 H new ATOM 343 N LYS A 669 14.025 0.697 2.268 1.00 0.00 N ATOM 344 CA LYS A 669 13.899 -0.648 2.814 1.00 0.00 C ATOM 345 C LYS A 669 12.656 -0.782 3.687 1.00 0.00 C ATOM 346 O LYS A 669 12.225 0.176 4.329 1.00 0.00 O ATOM 347 CB LYS A 669 15.144 -1.004 3.623 1.00 0.00 C ATOM 348 CG LYS A 669 16.297 -1.493 2.768 1.00 0.00 C ATOM 349 CD LYS A 669 16.060 -2.914 2.281 1.00 0.00 C ATOM 350 CE LYS A 669 16.571 -3.937 3.282 1.00 0.00 C ATOM 351 NZ LYS A 669 16.590 -5.312 2.710 1.00 0.00 N ATOM 0 H LYS A 669 13.682 1.436 2.881 1.00 0.00 H new ATOM 0 HA LYS A 669 13.799 -1.340 1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.465 -0.128 4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 669 14.888 -1.775 4.350 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.425 -0.830 1.913 1.00 0.00 H new ATOM 0 HG3 LYS A 669 17.222 -1.453 3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 669 14.994 -3.069 2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 669 16.559 -3.060 1.323 1.00 0.00 H new ATOM 0 HE2 LYS A 669 17.577 -3.662 3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 669 15.940 -3.922 4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 16.945 -5.980 3.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 15.626 -5.585 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 17.212 -5.333 1.877 1.00 0.00 H new ATOM 365 N ALA A 670 12.092 -1.985 3.710 1.00 0.00 N ATOM 366 CA ALA A 670 10.903 -2.266 4.508 1.00 0.00 C ATOM 367 C ALA A 670 10.993 -3.644 5.156 1.00 0.00 C ATOM 368 O ALA A 670 11.507 -4.588 4.558 1.00 0.00 O ATOM 369 CB ALA A 670 9.653 -2.167 3.646 1.00 0.00 C ATOM 0 H ALA A 670 12.441 -2.785 3.182 1.00 0.00 H new ATOM 0 HA ALA A 670 10.843 -1.522 5.302 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.774 -2.379 4.254 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.575 -1.161 3.233 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.714 -2.890 2.832 1.00 0.00 H new ATOM 375 N SER A 671 10.500 -3.752 6.388 1.00 0.00 N ATOM 376 CA SER A 671 10.535 -5.014 7.121 1.00 0.00 C ATOM 377 C SER A 671 9.132 -5.487 7.504 1.00 0.00 C ATOM 378 O SER A 671 8.968 -6.582 8.041 1.00 0.00 O ATOM 379 CB SER A 671 11.393 -4.868 8.379 1.00 0.00 C ATOM 380 OG SER A 671 12.746 -5.196 8.115 1.00 0.00 O ATOM 0 H SER A 671 10.072 -2.980 6.899 1.00 0.00 H new ATOM 0 HA SER A 671 10.974 -5.764 6.463 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.329 -3.845 8.750 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.005 -5.516 9.165 1.00 0.00 H new ATOM 0 HG SER A 671 13.273 -5.093 8.934 1.00 0.00 H new ATOM 386 N GLU A 672 8.122 -4.666 7.226 1.00 0.00 N ATOM 387 CA GLU A 672 6.745 -5.023 7.547 1.00 0.00 C ATOM 388 C GLU A 672 5.958 -5.308 6.274 1.00 0.00 C ATOM 389 O GLU A 672 6.325 -4.857 5.189 1.00 0.00 O ATOM 390 CB GLU A 672 6.061 -3.908 8.346 1.00 0.00 C ATOM 391 CG GLU A 672 6.973 -3.220 9.351 1.00 0.00 C ATOM 392 CD GLU A 672 6.994 -3.923 10.695 1.00 0.00 C ATOM 393 OE1 GLU A 672 5.904 -4.174 11.251 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.100 -4.222 11.191 1.00 0.00 O ATOM 0 H GLU A 672 8.231 -3.754 6.782 1.00 0.00 H new ATOM 0 HA GLU A 672 6.766 -5.924 8.160 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.674 -3.162 7.652 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.204 -4.326 8.875 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.986 -3.181 8.950 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.644 -2.190 9.489 1.00 0.00 H new ATOM 401 N THR A 673 4.884 -6.077 6.413 1.00 0.00 N ATOM 402 CA THR A 673 4.055 -6.446 5.272 1.00 0.00 C ATOM 403 C THR A 673 2.573 -6.231 5.566 1.00 0.00 C ATOM 404 O THR A 673 2.094 -6.522 6.659 1.00 0.00 O ATOM 405 CB THR A 673 4.313 -7.907 4.890 1.00 0.00 C ATOM 406 OG1 THR A 673 5.660 -8.088 4.493 1.00 0.00 O ATOM 407 CG2 THR A 673 3.433 -8.399 3.758 1.00 0.00 C ATOM 0 H THR A 673 4.567 -6.457 7.305 1.00 0.00 H new ATOM 0 HA THR A 673 4.325 -5.801 4.436 1.00 0.00 H new ATOM 0 HB THR A 673 4.080 -8.484 5.785 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.254 -7.873 5.242 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.669 -9.441 3.540 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.386 -8.318 4.049 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.610 -7.793 2.870 1.00 0.00 H new ATOM 415 N CYS A 674 1.851 -5.720 4.576 1.00 0.00 N ATOM 416 CA CYS A 674 0.423 -5.474 4.722 1.00 0.00 C ATOM 417 C CYS A 674 -0.338 -6.796 4.804 1.00 0.00 C ATOM 418 O CYS A 674 -0.472 -7.509 3.810 1.00 0.00 O ATOM 419 CB CYS A 674 -0.085 -4.641 3.543 1.00 0.00 C ATOM 420 SG CYS A 674 -1.872 -4.374 3.527 1.00 0.00 S ATOM 0 H CYS A 674 2.232 -5.468 3.664 1.00 0.00 H new ATOM 0 HA CYS A 674 0.253 -4.920 5.645 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.414 -3.672 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.204 -5.134 2.615 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.125 -3.154 3.157 1.00 0.00 H new ATOM 425 N SER A 675 -0.819 -7.122 6.001 1.00 0.00 N ATOM 426 CA SER A 675 -1.555 -8.365 6.223 1.00 0.00 C ATOM 427 C SER A 675 -2.903 -8.374 5.501 1.00 0.00 C ATOM 428 O SER A 675 -3.566 -9.408 5.431 1.00 0.00 O ATOM 429 CB SER A 675 -1.769 -8.588 7.721 1.00 0.00 C ATOM 430 OG SER A 675 -2.858 -7.818 8.201 1.00 0.00 O ATOM 0 H SER A 675 -0.712 -6.542 6.833 1.00 0.00 H new ATOM 0 HA SER A 675 -0.954 -9.176 5.811 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.955 -9.645 7.912 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.863 -8.321 8.265 1.00 0.00 H new ATOM 0 HG SER A 675 -2.535 -6.939 8.489 1.00 0.00 H new ATOM 436 N GLY A 676 -3.305 -7.225 4.962 1.00 0.00 N ATOM 437 CA GLY A 676 -4.571 -7.146 4.256 1.00 0.00 C ATOM 438 C GLY A 676 -4.500 -7.769 2.877 1.00 0.00 C ATOM 439 O GLY A 676 -5.341 -8.593 2.518 1.00 0.00 O ATOM 0 H GLY A 676 -2.779 -6.352 5.002 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.342 -7.648 4.840 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.869 -6.102 4.166 1.00 0.00 H new ATOM 443 N CYS A 677 -3.491 -7.386 2.104 1.00 0.00 N ATOM 444 CA CYS A 677 -3.313 -7.924 0.761 1.00 0.00 C ATOM 445 C CYS A 677 -2.087 -8.835 0.690 1.00 0.00 C ATOM 446 O CYS A 677 -1.890 -9.549 -0.294 1.00 0.00 O ATOM 447 CB CYS A 677 -3.179 -6.788 -0.255 1.00 0.00 C ATOM 448 SG CYS A 677 -1.815 -5.653 0.082 1.00 0.00 S ATOM 0 H CYS A 677 -2.784 -6.706 2.384 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.195 -8.517 0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.043 -7.217 -1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.111 -6.223 -0.277 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.891 -5.236 1.311 1.00 0.00 H new ATOM 453 N ASN A 678 -1.261 -8.805 1.737 1.00 0.00 N ATOM 454 CA ASN A 678 -0.055 -9.627 1.788 1.00 0.00 C ATOM 455 C ASN A 678 0.887 -9.288 0.635 1.00 0.00 C ATOM 456 O ASN A 678 1.703 -10.113 0.227 1.00 0.00 O ATOM 457 CB ASN A 678 -0.424 -11.111 1.746 1.00 0.00 C ATOM 458 CG ASN A 678 -0.139 -11.815 3.059 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.049 -12.324 3.714 1.00 0.00 O ATOM 460 ND2 ASN A 678 1.129 -11.846 3.451 1.00 0.00 N ATOM 0 H ASN A 678 -1.407 -8.220 2.560 1.00 0.00 H new ATOM 0 HA ASN A 678 0.461 -9.415 2.725 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.482 -11.213 1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.134 -11.599 0.947 1.00 0.00 H new ATOM 0 HD21 ASN A 678 1.381 -12.305 4.326 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.851 -11.411 2.877 1.00 0.00 H new ATOM 467 N THR A 679 0.758 -8.076 0.103 1.00 0.00 N ATOM 468 CA THR A 679 1.590 -7.643 -1.015 1.00 0.00 C ATOM 469 C THR A 679 2.377 -6.377 -0.684 1.00 0.00 C ATOM 470 O THR A 679 3.519 -6.214 -1.111 1.00 0.00 O ATOM 471 CB THR A 679 0.718 -7.401 -2.248 1.00 0.00 C ATOM 472 OG1 THR A 679 0.037 -8.586 -2.621 1.00 0.00 O ATOM 473 CG2 THR A 679 1.499 -6.921 -3.453 1.00 0.00 C ATOM 0 H THR A 679 0.088 -7.379 0.427 1.00 0.00 H new ATOM 0 HA THR A 679 2.309 -8.437 -1.218 1.00 0.00 H new ATOM 0 HB THR A 679 0.018 -6.618 -1.956 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.575 -8.851 -1.903 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.819 -6.770 -4.291 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.995 -5.980 -3.214 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.247 -7.667 -3.723 1.00 0.00 H new ATOM 481 N ALA A 680 1.749 -5.482 0.069 1.00 0.00 N ATOM 482 CA ALA A 680 2.380 -4.223 0.449 1.00 0.00 C ATOM 483 C ALA A 680 3.462 -4.428 1.504 1.00 0.00 C ATOM 484 O ALA A 680 3.423 -5.387 2.275 1.00 0.00 O ATOM 485 CB ALA A 680 1.331 -3.244 0.956 1.00 0.00 C ATOM 0 H ALA A 680 0.803 -5.604 0.429 1.00 0.00 H new ATOM 0 HA ALA A 680 2.859 -3.811 -0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.813 -2.308 1.237 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.600 -3.054 0.170 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.828 -3.668 1.825 1.00 0.00 H new ATOM 491 N ARG A 681 4.424 -3.511 1.531 1.00 0.00 N ATOM 492 CA ARG A 681 5.519 -3.572 2.490 1.00 0.00 C ATOM 493 C ARG A 681 5.822 -2.183 3.046 1.00 0.00 C ATOM 494 O ARG A 681 5.767 -1.191 2.320 1.00 0.00 O ATOM 495 CB ARG A 681 6.770 -4.150 1.826 1.00 0.00 C ATOM 496 CG ARG A 681 6.605 -5.589 1.369 1.00 0.00 C ATOM 497 CD ARG A 681 6.881 -6.567 2.500 1.00 0.00 C ATOM 498 NE ARG A 681 8.313 -6.779 2.700 1.00 0.00 N ATOM 499 CZ ARG A 681 8.830 -7.853 3.293 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.038 -8.819 3.744 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.143 -7.963 3.436 1.00 0.00 N ATOM 0 H ARG A 681 4.466 -2.714 0.896 1.00 0.00 H new ATOM 0 HA ARG A 681 5.220 -4.221 3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 681 7.034 -3.533 0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.603 -4.093 2.527 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.592 -5.739 0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.284 -5.789 0.540 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.438 -6.190 3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.400 -7.520 2.281 1.00 0.00 H new ATOM 0 HE ARG A 681 8.955 -6.061 2.365 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.027 -8.741 3.637 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.441 -9.639 4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.757 -7.225 3.092 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.539 -8.786 3.890 1.00 0.00 H new ATOM 515 N TYR A 682 6.141 -2.117 4.335 1.00 0.00 N ATOM 516 CA TYR A 682 6.450 -0.844 4.979 1.00 0.00 C ATOM 517 C TYR A 682 7.398 -1.052 6.156 1.00 0.00 C ATOM 518 O TYR A 682 7.377 -2.096 6.804 1.00 0.00 O ATOM 519 CB TYR A 682 5.167 -0.162 5.453 1.00 0.00 C ATOM 520 CG TYR A 682 4.268 0.286 4.322 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.533 1.454 3.619 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.155 -0.461 3.956 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.715 1.866 2.585 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.332 -0.056 2.923 1.00 0.00 C ATOM 525 CZ TYR A 682 2.616 1.107 2.241 1.00 0.00 C ATOM 526 OH TYR A 682 1.799 1.514 1.210 1.00 0.00 O ATOM 0 H TYR A 682 6.192 -2.927 4.953 1.00 0.00 H new ATOM 0 HA TYR A 682 6.941 -0.202 4.248 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.615 -0.849 6.094 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.429 0.703 6.063 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.393 2.050 3.885 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.930 -1.373 4.488 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.935 2.777 2.049 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.470 -0.648 2.651 1.00 0.00 H new ATOM 0 HH TYR A 682 1.071 0.868 1.095 1.00 0.00 H new ATOM 536 N CYS A 683 8.232 -0.054 6.425 1.00 0.00 N ATOM 537 CA CYS A 683 9.186 -0.140 7.523 1.00 0.00 C ATOM 538 C CYS A 683 8.618 0.468 8.805 1.00 0.00 C ATOM 539 O CYS A 683 9.110 0.188 9.898 1.00 0.00 O ATOM 540 CB CYS A 683 10.503 0.546 7.146 1.00 0.00 C ATOM 541 SG CYS A 683 10.398 2.343 7.000 1.00 0.00 S ATOM 0 H CYS A 683 8.267 0.820 5.900 1.00 0.00 H new ATOM 0 HA CYS A 683 9.381 -1.196 7.711 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.254 0.299 7.896 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.852 0.137 6.198 1.00 0.00 H new ATOM 0 HG CYS A 683 9.151 2.698 6.901 1.00 0.00 H new ATOM 546 N GLY A 684 7.584 1.301 8.675 1.00 0.00 N ATOM 547 CA GLY A 684 6.992 1.919 9.846 1.00 0.00 C ATOM 548 C GLY A 684 5.509 2.188 9.682 1.00 0.00 C ATOM 549 O GLY A 684 5.033 2.435 8.574 1.00 0.00 O ATOM 0 H GLY A 684 7.152 1.555 7.787 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.146 1.272 10.710 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.506 2.857 10.055 1.00 0.00 H new ATOM 553 N SER A 685 4.776 2.137 10.793 1.00 0.00 N ATOM 554 CA SER A 685 3.334 2.373 10.778 1.00 0.00 C ATOM 555 C SER A 685 2.982 3.623 9.976 1.00 0.00 C ATOM 556 O SER A 685 1.997 3.640 9.240 1.00 0.00 O ATOM 557 CB SER A 685 2.806 2.507 12.208 1.00 0.00 C ATOM 558 OG SER A 685 3.755 3.144 13.045 1.00 0.00 O ATOM 0 H SER A 685 5.158 1.934 11.717 1.00 0.00 H new ATOM 0 HA SER A 685 2.862 1.517 10.296 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.878 3.079 12.204 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.570 1.520 12.606 1.00 0.00 H new ATOM 0 HG SER A 685 3.393 3.219 13.952 1.00 0.00 H new ATOM 564 N PHE A 686 3.791 4.667 10.120 1.00 0.00 N ATOM 565 CA PHE A 686 3.555 5.914 9.403 1.00 0.00 C ATOM 566 C PHE A 686 3.733 5.715 7.901 1.00 0.00 C ATOM 567 O PHE A 686 3.056 6.355 7.097 1.00 0.00 O ATOM 568 CB PHE A 686 4.492 7.015 9.908 1.00 0.00 C ATOM 569 CG PHE A 686 5.952 6.696 9.754 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.615 5.939 10.708 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.664 7.158 8.659 1.00 0.00 C ATOM 572 CE1 PHE A 686 7.959 5.649 10.571 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.008 6.870 8.517 1.00 0.00 C ATOM 574 CZ PHE A 686 8.657 6.115 9.474 1.00 0.00 C ATOM 0 H PHE A 686 4.613 4.675 10.724 1.00 0.00 H new ATOM 0 HA PHE A 686 2.527 6.222 9.591 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.274 7.938 9.370 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.281 7.202 10.961 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.075 5.572 11.568 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.163 7.750 7.908 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.463 5.058 11.321 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.551 7.235 7.658 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.708 5.890 9.365 1.00 0.00 H new ATOM 584 N CYS A 687 4.656 4.835 7.526 1.00 0.00 N ATOM 585 CA CYS A 687 4.927 4.568 6.119 1.00 0.00 C ATOM 586 C CYS A 687 3.716 3.961 5.422 1.00 0.00 C ATOM 587 O CYS A 687 3.384 4.337 4.298 1.00 0.00 O ATOM 588 CB CYS A 687 6.130 3.639 5.982 1.00 0.00 C ATOM 589 SG CYS A 687 7.636 4.285 6.740 1.00 0.00 S ATOM 0 H CYS A 687 5.228 4.296 8.176 1.00 0.00 H new ATOM 0 HA CYS A 687 5.149 5.520 5.636 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.889 2.678 6.436 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.317 3.454 4.924 1.00 0.00 H new ATOM 0 HG CYS A 687 7.348 5.334 7.452 1.00 0.00 H new ATOM 594 N GLN A 688 3.061 3.017 6.086 1.00 0.00 N ATOM 595 CA GLN A 688 1.893 2.364 5.513 1.00 0.00 C ATOM 596 C GLN A 688 0.745 3.358 5.340 1.00 0.00 C ATOM 597 O GLN A 688 0.007 3.296 4.357 1.00 0.00 O ATOM 598 CB GLN A 688 1.461 1.169 6.369 1.00 0.00 C ATOM 599 CG GLN A 688 0.838 1.539 7.705 1.00 0.00 C ATOM 600 CD GLN A 688 -0.532 0.921 7.895 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.437 1.546 8.448 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.692 -0.316 7.439 1.00 0.00 N ATOM 0 H GLN A 688 3.318 2.688 7.017 1.00 0.00 H new ATOM 0 HA GLN A 688 2.164 1.989 4.526 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.746 0.573 5.802 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.330 0.536 6.551 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.495 1.214 8.512 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.757 2.624 7.777 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.085 -0.797 6.987 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.592 -0.785 7.541 1.00 0.00 H new ATOM 611 N HIS A 689 0.601 4.273 6.293 1.00 0.00 N ATOM 612 CA HIS A 689 -0.454 5.279 6.239 1.00 0.00 C ATOM 613 C HIS A 689 -0.189 6.302 5.139 1.00 0.00 C ATOM 614 O HIS A 689 -1.115 6.768 4.475 1.00 0.00 O ATOM 615 CB HIS A 689 -0.577 5.988 7.589 1.00 0.00 C ATOM 616 CG HIS A 689 -1.550 5.332 8.516 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.224 4.164 8.406 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.929 5.878 9.723 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.990 4.027 9.536 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.794 5.074 10.316 1.00 0.00 N flip ATOM 0 H HIS A 689 1.203 4.339 7.114 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.390 4.769 6.012 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.403 6.020 8.065 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.884 7.020 7.423 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.574 6.817 10.122 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.647 3.197 9.752 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.235 5.235 11.222 1.00 0.00 H new ATOM 629 N LYS A 690 1.080 6.651 4.954 1.00 0.00 N ATOM 630 CA LYS A 690 1.467 7.627 3.939 1.00 0.00 C ATOM 631 C LYS A 690 1.005 7.190 2.552 1.00 0.00 C ATOM 632 O LYS A 690 0.345 7.943 1.835 1.00 0.00 O ATOM 633 CB LYS A 690 2.987 7.812 3.943 1.00 0.00 C ATOM 634 CG LYS A 690 3.445 9.178 3.455 1.00 0.00 C ATOM 635 CD LYS A 690 2.836 9.531 2.105 1.00 0.00 C ATOM 636 CE LYS A 690 3.212 8.519 1.033 1.00 0.00 C ATOM 637 NZ LYS A 690 4.102 9.114 -0.004 1.00 0.00 N ATOM 0 H LYS A 690 1.859 6.273 5.493 1.00 0.00 H new ATOM 0 HA LYS A 690 0.984 8.574 4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.359 7.656 4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.438 7.043 3.315 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.169 9.937 4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.532 9.190 3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.751 9.577 2.197 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.173 10.523 1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.712 7.668 1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.307 8.138 0.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.336 8.393 -0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.616 9.910 -0.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.977 9.455 0.443 1.00 0.00 H new ATOM 651 N ASP A 691 1.352 5.962 2.187 1.00 0.00 N ATOM 652 CA ASP A 691 0.970 5.418 0.889 1.00 0.00 C ATOM 653 C ASP A 691 -0.431 4.813 0.939 1.00 0.00 C ATOM 654 O ASP A 691 -0.999 4.461 -0.095 1.00 0.00 O ATOM 655 CB ASP A 691 1.978 4.359 0.439 1.00 0.00 C ATOM 656 CG ASP A 691 3.116 4.949 -0.371 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.652 6.000 0.036 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.470 4.360 -1.414 1.00 0.00 O ATOM 0 H ASP A 691 1.896 5.325 2.769 1.00 0.00 H new ATOM 0 HA ASP A 691 0.966 6.237 0.170 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.384 3.853 1.315 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.465 3.604 -0.157 1.00 0.00 H new ATOM 663 N TRP A 692 -0.984 4.683 2.145 1.00 0.00 N ATOM 664 CA TRP A 692 -2.314 4.109 2.326 1.00 0.00 C ATOM 665 C TRP A 692 -3.319 4.682 1.329 1.00 0.00 C ATOM 666 O TRP A 692 -4.111 3.942 0.748 1.00 0.00 O ATOM 667 CB TRP A 692 -2.805 4.344 3.758 1.00 0.00 C ATOM 668 CG TRP A 692 -4.160 3.763 4.029 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.185 4.357 4.710 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.639 2.471 3.631 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.269 3.516 4.758 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.960 2.354 4.102 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.080 1.403 2.920 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.730 1.214 3.884 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.846 0.273 2.706 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.159 0.187 3.186 1.00 0.00 C ATOM 0 H TRP A 692 -0.529 4.969 3.012 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.236 3.037 2.142 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.087 3.912 4.455 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.833 5.416 3.953 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.148 5.344 5.147 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.160 3.723 5.209 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.069 1.461 2.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.742 1.144 4.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.425 -0.558 2.159 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.732 -0.709 3.001 1.00 0.00 H new ATOM 687 N GLU A 693 -3.297 6.001 1.142 1.00 0.00 N ATOM 688 CA GLU A 693 -4.224 6.660 0.225 1.00 0.00 C ATOM 689 C GLU A 693 -4.189 6.020 -1.162 1.00 0.00 C ATOM 690 O GLU A 693 -5.232 5.803 -1.779 1.00 0.00 O ATOM 691 CB GLU A 693 -3.905 8.159 0.135 1.00 0.00 C ATOM 692 CG GLU A 693 -3.278 8.593 -1.183 1.00 0.00 C ATOM 693 CD GLU A 693 -2.875 10.054 -1.186 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.772 10.917 -1.081 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.663 10.335 -1.294 1.00 0.00 O ATOM 0 H GLU A 693 -2.649 6.633 1.612 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.232 6.536 0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.825 8.723 0.288 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.230 8.423 0.949 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.401 7.978 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.985 8.414 -1.993 1.00 0.00 H new ATOM 702 N LYS A 694 -2.990 5.723 -1.648 1.00 0.00 N ATOM 703 CA LYS A 694 -2.835 5.115 -2.962 1.00 0.00 C ATOM 704 C LYS A 694 -2.931 3.593 -2.886 1.00 0.00 C ATOM 705 O LYS A 694 -3.584 2.961 -3.718 1.00 0.00 O ATOM 706 CB LYS A 694 -1.498 5.526 -3.583 1.00 0.00 C ATOM 707 CG LYS A 694 -0.290 5.169 -2.732 1.00 0.00 C ATOM 708 CD LYS A 694 1.010 5.524 -3.433 1.00 0.00 C ATOM 709 CE LYS A 694 1.361 6.991 -3.245 1.00 0.00 C ATOM 710 NZ LYS A 694 2.834 7.209 -3.215 1.00 0.00 N ATOM 0 H LYS A 694 -2.114 5.893 -1.153 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.648 5.474 -3.593 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -1.398 5.048 -4.557 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.504 6.602 -3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -0.346 5.696 -1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -0.304 4.102 -2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 694 1.816 4.903 -3.043 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.923 5.303 -4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.924 7.576 -4.054 1.00 0.00 H new ATOM 0 HE3 LYS A 694 0.921 7.354 -2.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 3.033 8.222 -3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 3.249 6.671 -2.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 3.251 6.887 -4.112 1.00 0.00 H new ATOM 724 N HIS A 695 -2.258 3.008 -1.901 1.00 0.00 N ATOM 725 CA HIS A 695 -2.248 1.557 -1.736 1.00 0.00 C ATOM 726 C HIS A 695 -3.645 0.987 -1.499 1.00 0.00 C ATOM 727 O HIS A 695 -3.986 -0.065 -2.040 1.00 0.00 O ATOM 728 CB HIS A 695 -1.328 1.160 -0.581 1.00 0.00 C ATOM 729 CG HIS A 695 -1.290 -0.317 -0.340 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.878 -1.235 -1.279 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.640 -1.034 0.758 1.00 0.00 C ATOM 732 CE1 HIS A 695 -0.991 -2.454 -0.738 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.449 -2.387 0.498 1.00 0.00 N ATOM 0 H HIS A 695 -1.712 3.515 -1.204 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.874 1.135 -2.669 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.319 1.514 -0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.659 1.662 0.328 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -2.008 -0.620 1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.740 -3.373 -1.247 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.626 -3.166 1.132 1.00 0.00 H new ATOM 741 N HIS A 696 -4.446 1.659 -0.678 1.00 0.00 N ATOM 742 CA HIS A 696 -5.790 1.190 -0.363 1.00 0.00 C ATOM 743 C HIS A 696 -6.627 0.949 -1.615 1.00 0.00 C ATOM 744 O HIS A 696 -7.492 0.072 -1.618 1.00 0.00 O ATOM 745 CB HIS A 696 -6.508 2.124 0.619 1.00 0.00 C ATOM 746 CG HIS A 696 -6.971 3.424 0.046 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.695 4.692 0.424 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.855 3.526 -1.008 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.408 5.528 -0.395 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.100 4.801 -1.249 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.186 2.532 -0.218 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.671 0.226 0.132 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.371 1.599 1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.837 2.332 1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.071 4.975 1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.280 2.694 -1.551 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.404 6.607 -0.348 1.00 0.00 H new ATOM 759 N HIS A 697 -6.361 1.687 -2.693 1.00 0.00 N ATOM 760 CA HIS A 697 -7.097 1.478 -3.936 1.00 0.00 C ATOM 761 C HIS A 697 -6.879 0.049 -4.429 1.00 0.00 C ATOM 762 O HIS A 697 -7.747 -0.536 -5.075 1.00 0.00 O ATOM 763 CB HIS A 697 -6.632 2.447 -5.029 1.00 0.00 C ATOM 764 CG HIS A 697 -6.672 3.894 -4.650 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.711 4.846 -4.709 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.802 4.524 -4.172 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.272 6.020 -4.275 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.533 5.801 -3.958 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.654 2.422 -2.730 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.153 1.656 -3.731 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.611 2.189 -5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.254 2.301 -5.912 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.757 4.049 -4.000 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.763 6.970 -4.204 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.190 6.498 -3.607 1.00 0.00 H new ATOM 777 N ILE A 698 -5.700 -0.496 -4.131 1.00 0.00 N ATOM 778 CA ILE A 698 -5.345 -1.846 -4.555 1.00 0.00 C ATOM 779 C ILE A 698 -5.703 -2.883 -3.498 1.00 0.00 C ATOM 780 O ILE A 698 -6.391 -3.863 -3.785 1.00 0.00 O ATOM 781 CB ILE A 698 -3.835 -1.975 -4.862 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.278 -0.686 -5.475 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.586 -3.153 -5.791 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.767 -0.601 -5.423 1.00 0.00 C ATOM 0 H ILE A 698 -4.974 -0.020 -3.596 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.920 -2.032 -5.462 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.314 -2.149 -3.920 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.603 -0.616 -6.513 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.701 0.170 -4.950 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.519 -3.233 -5.999 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.933 -4.071 -5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.128 -3.001 -6.725 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.440 0.336 -5.873 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.436 -0.640 -4.385 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.336 -1.438 -5.973 1.00 0.00 H new ATOM 796 N CYS A 699 -5.215 -2.667 -2.275 1.00 0.00 N ATOM 797 CA CYS A 699 -5.453 -3.576 -1.152 1.00 0.00 C ATOM 798 C CYS A 699 -6.859 -4.171 -1.173 1.00 0.00 C ATOM 799 O CYS A 699 -7.782 -3.600 -1.754 1.00 0.00 O ATOM 800 CB CYS A 699 -5.230 -2.837 0.168 1.00 0.00 C ATOM 801 SG CYS A 699 -4.837 -3.920 1.562 1.00 0.00 S ATOM 0 H CYS A 699 -4.644 -1.857 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.746 -4.400 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.419 -2.120 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.126 -2.265 0.408 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.603 -3.731 1.924 1.00 0.00 H new