USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=18 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= 1.15 USER MOD Set 1.2: A 677 CYS SG : rot -52:sc= 0.845 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.94! C(o=-4.5!,f=-5.6!) USER MOD Set 1.4: A 699 CYS SG : rot 112:sc= 0.457 USER MOD Set 2.1: A 696 HIS : no HD1:sc= -11.3! C(o=-19!,f=-16!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -7.82! C(o=-19!,f=-16!) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.48 X(o=-3.5,f=-3.7!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 688 GLN : amide:sc= -3.47 K(o=-5.6,f=-6.2!) USER MOD Set 4.2: A 689 HIS : no HE2:sc= -2.14 K(o=-5.6,f=-3.1) USER MOD Set 5.1: A 663 CYS SG : rot 151:sc= -0.807 USER MOD Set 5.2: A 666 CYS SG : rot 88:sc= 0.64 USER MOD Set 5.3: A 683 CYS SG : rot -17:sc= 1.35 USER MOD Set 5.4: A 687 CYS SG : rot 10:sc= 1.75 USER MOD Single : A 662 SER OG : rot -12:sc= 0.608 USER MOD Single : A 669 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0222) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 165:sc= -1.01 USER MOD Single : A 675 SER OG : rot -100:sc= 0.911 USER MOD Single : A 678 ASN : amide:sc= -0.318 X(o=-0.32,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.136 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.222 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : B1110 SER OG : rot -81:sc= 0.0539 USER MOD Single : B1111 SER OG : rot 39:sc= 0.228 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.165 3.179 8.434 1.00 0.00 N ATOM 46 CA ASN B1104 -8.033 2.569 9.120 1.00 0.00 C ATOM 47 C ASN B1104 -7.607 1.275 8.425 1.00 0.00 C ATOM 48 O ASN B1104 -8.364 0.306 8.389 1.00 0.00 O ATOM 49 CB ASN B1104 -8.389 2.282 10.579 1.00 0.00 C ATOM 50 CG ASN B1104 -8.536 3.549 11.398 1.00 0.00 C ATOM 51 OD1 ASN B1104 -7.715 4.461 11.304 1.00 0.00 O ATOM 52 ND2 ASN B1104 -9.585 3.611 12.209 1.00 0.00 N ATOM 0 HA ASN B1104 -7.199 3.271 9.087 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.320 1.717 10.619 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.616 1.654 11.022 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -9.735 4.439 12.786 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -10.241 2.831 12.255 1.00 0.00 H new ATOM 59 N PRO B1105 -6.385 1.239 7.860 1.00 0.00 N ATOM 60 CA PRO B1105 -5.873 0.052 7.166 1.00 0.00 C ATOM 61 C PRO B1105 -5.649 -1.123 8.114 1.00 0.00 C ATOM 62 O PRO B1105 -5.735 -0.974 9.333 1.00 0.00 O ATOM 63 CB PRO B1105 -4.541 0.522 6.578 1.00 0.00 C ATOM 64 CG PRO B1105 -4.134 1.677 7.425 1.00 0.00 C ATOM 65 CD PRO B1105 -5.411 2.346 7.849 1.00 0.00 C ATOM 0 HA PRO B1105 -6.577 -0.313 6.418 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.794 -0.272 6.607 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.652 0.817 5.535 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.561 1.344 8.291 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.499 2.365 6.868 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.316 2.808 8.831 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.704 3.133 7.153 1.00 0.00 H new ATOM 73 N PRO B1106 -5.356 -2.313 7.562 1.00 0.00 N ATOM 74 CA PRO B1106 -5.118 -3.518 8.360 1.00 0.00 C ATOM 75 C PRO B1106 -3.764 -3.490 9.065 1.00 0.00 C ATOM 76 O PRO B1106 -2.936 -2.619 8.801 1.00 0.00 O ATOM 77 CB PRO B1106 -5.155 -4.639 7.321 1.00 0.00 C ATOM 78 CG PRO B1106 -4.726 -3.989 6.053 1.00 0.00 C ATOM 79 CD PRO B1106 -5.235 -2.574 6.115 1.00 0.00 C ATOM 0 HA PRO B1106 -5.851 -3.631 9.159 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.486 -5.455 7.594 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -6.155 -5.063 7.231 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.641 -4.009 5.953 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.135 -4.513 5.189 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.545 -1.878 5.638 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.194 -2.470 5.607 1.00 0.00 H new ATOM 87 N PRO B1107 -3.521 -4.449 9.975 1.00 0.00 N ATOM 88 CA PRO B1107 -2.259 -4.530 10.719 1.00 0.00 C ATOM 89 C PRO B1107 -1.091 -4.958 9.837 1.00 0.00 C ATOM 90 O PRO B1107 -1.283 -5.600 8.804 1.00 0.00 O ATOM 91 CB PRO B1107 -2.541 -5.591 11.784 1.00 0.00 C ATOM 92 CG PRO B1107 -3.608 -6.444 11.192 1.00 0.00 C ATOM 93 CD PRO B1107 -4.454 -5.528 10.351 1.00 0.00 C ATOM 0 HA PRO B1107 -1.966 -3.563 11.128 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.648 -6.173 12.010 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.870 -5.137 12.719 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.178 -7.242 10.587 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.204 -6.920 11.971 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.851 -6.040 9.474 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.308 -5.144 10.909 1.00 0.00 H new ATOM 101 N LEU B1108 0.120 -4.602 10.253 1.00 0.00 N ATOM 102 CA LEU B1108 1.319 -4.952 9.502 1.00 0.00 C ATOM 103 C LEU B1108 1.957 -6.221 10.061 1.00 0.00 C ATOM 104 O LEU B1108 1.922 -6.465 11.267 1.00 0.00 O ATOM 105 CB LEU B1108 2.329 -3.802 9.545 1.00 0.00 C ATOM 106 CG LEU B1108 2.137 -2.726 8.473 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.002 -1.513 8.774 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.459 -3.284 7.096 1.00 0.00 C ATOM 0 H LEU B1108 0.296 -4.071 11.106 1.00 0.00 H new ATOM 0 HA LEU B1108 1.029 -5.134 8.467 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.275 -3.329 10.526 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.332 -4.217 9.445 1.00 0.00 H new ATOM 0 HG LEU B1108 1.093 -2.413 8.482 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.852 -0.759 8.001 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.724 -1.100 9.744 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.051 -1.810 8.793 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.317 -2.506 6.346 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.494 -3.625 7.074 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.797 -4.122 6.879 1.00 0.00 H new ATOM 120 N ILE B1109 2.543 -7.023 9.178 1.00 0.00 N ATOM 121 CA ILE B1109 3.194 -8.264 9.586 1.00 0.00 C ATOM 122 C ILE B1109 4.693 -8.209 9.316 1.00 0.00 C ATOM 123 O ILE B1109 5.121 -7.990 8.183 1.00 0.00 O ATOM 124 CB ILE B1109 2.596 -9.493 8.865 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.104 -9.122 7.467 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.459 -10.084 9.683 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.845 -10.319 6.579 1.00 0.00 C ATOM 0 H ILE B1109 2.581 -6.837 8.176 1.00 0.00 H new ATOM 0 HA ILE B1109 3.019 -8.370 10.657 1.00 0.00 H new ATOM 0 HB ILE B1109 3.382 -10.241 8.762 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.186 -8.541 7.556 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.843 -8.479 6.989 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.048 -10.949 9.163 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.835 -10.392 10.659 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.678 -9.335 9.815 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.498 -9.980 5.603 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.766 -10.889 6.459 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.083 -10.952 7.034 1.00 0.00 H new ATOM 139 N SER B1110 5.487 -8.407 10.361 1.00 0.00 N ATOM 140 CA SER B1110 6.939 -8.379 10.232 1.00 0.00 C ATOM 141 C SER B1110 7.483 -9.761 9.889 1.00 0.00 C ATOM 142 O SER B1110 7.182 -10.744 10.566 1.00 0.00 O ATOM 143 CB SER B1110 7.578 -7.874 11.526 1.00 0.00 C ATOM 144 OG SER B1110 6.776 -8.192 12.651 1.00 0.00 O ATOM 0 H SER B1110 5.151 -8.589 11.307 1.00 0.00 H new ATOM 0 HA SER B1110 7.192 -7.698 9.420 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.567 -8.317 11.644 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.718 -6.794 11.469 1.00 0.00 H new ATOM 0 HG SER B1110 6.053 -7.535 12.734 1.00 0.00 H new ATOM 150 N SER B1111 8.286 -9.829 8.832 1.00 0.00 N ATOM 151 CA SER B1111 8.874 -11.092 8.398 1.00 0.00 C ATOM 152 C SER B1111 10.395 -10.997 8.356 1.00 0.00 C ATOM 153 O SER B1111 10.959 -10.223 7.581 1.00 0.00 O ATOM 154 CB SER B1111 8.339 -11.480 7.019 1.00 0.00 C ATOM 155 OG SER B1111 8.450 -10.402 6.105 1.00 0.00 O ATOM 0 H SER B1111 8.545 -9.025 8.260 1.00 0.00 H new ATOM 0 HA SER B1111 8.595 -11.861 9.119 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.891 -12.340 6.640 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.295 -11.783 7.103 1.00 0.00 H new ATOM 0 HG SER B1111 9.297 -9.932 6.255 1.00 0.00 H new ATOM 243 N SER A 662 11.667 -3.519 0.184 1.00 0.00 N ATOM 244 CA SER A 662 11.678 -2.084 -0.074 1.00 0.00 C ATOM 245 C SER A 662 10.357 -1.445 0.338 1.00 0.00 C ATOM 246 O SER A 662 9.283 -1.950 0.009 1.00 0.00 O ATOM 247 CB SER A 662 11.954 -1.811 -1.553 1.00 0.00 C ATOM 248 OG SER A 662 11.565 -2.911 -2.357 1.00 0.00 O ATOM 0 HA SER A 662 12.475 -1.640 0.523 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.414 -0.918 -1.868 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.015 -1.609 -1.697 1.00 0.00 H new ATOM 0 HG SER A 662 11.380 -3.685 -1.785 1.00 0.00 H new ATOM 254 N CYS A 663 10.441 -0.335 1.062 1.00 0.00 N ATOM 255 CA CYS A 663 9.255 0.375 1.525 1.00 0.00 C ATOM 256 C CYS A 663 8.505 1.010 0.356 1.00 0.00 C ATOM 257 O CYS A 663 9.081 1.767 -0.425 1.00 0.00 O ATOM 258 CB CYS A 663 9.656 1.451 2.531 1.00 0.00 C ATOM 259 SG CYS A 663 8.321 1.995 3.618 1.00 0.00 S ATOM 0 H CYS A 663 11.323 0.094 1.342 1.00 0.00 H new ATOM 0 HA CYS A 663 8.591 -0.344 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.474 1.071 3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.039 2.314 1.987 1.00 0.00 H new ATOM 0 HG CYS A 663 8.818 2.386 4.754 1.00 0.00 H new ATOM 264 N TRP A 664 7.220 0.694 0.243 1.00 0.00 N ATOM 265 CA TRP A 664 6.391 1.233 -0.831 1.00 0.00 C ATOM 266 C TRP A 664 6.264 2.754 -0.731 1.00 0.00 C ATOM 267 O TRP A 664 5.928 3.424 -1.708 1.00 0.00 O ATOM 268 CB TRP A 664 4.999 0.596 -0.800 1.00 0.00 C ATOM 269 CG TRP A 664 4.982 -0.828 -1.267 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.979 -1.750 -1.124 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.912 -1.496 -1.953 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.598 -2.948 -1.678 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.335 -2.818 -2.191 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.639 -1.108 -2.387 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.531 -3.750 -2.844 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.844 -2.036 -3.034 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.293 -3.343 -3.255 1.00 0.00 C ATOM 0 H TRP A 664 6.729 0.068 0.881 1.00 0.00 H new ATOM 0 HA TRP A 664 6.879 0.992 -1.776 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.610 0.641 0.217 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.326 1.183 -1.425 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.929 -1.564 -0.645 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.164 -3.796 -1.703 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.284 -0.102 -2.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.874 -4.759 -3.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.860 -1.748 -3.374 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.647 -4.045 -3.761 1.00 0.00 H new ATOM 288 N ASN A 665 6.525 3.291 0.460 1.00 0.00 N ATOM 289 CA ASN A 665 6.430 4.729 0.696 1.00 0.00 C ATOM 290 C ASN A 665 7.812 5.385 0.718 1.00 0.00 C ATOM 291 O ASN A 665 8.114 6.245 -0.109 1.00 0.00 O ATOM 292 CB ASN A 665 5.702 4.992 2.022 1.00 0.00 C ATOM 293 CG ASN A 665 6.012 6.358 2.612 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.822 7.385 1.963 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.501 6.370 3.846 1.00 0.00 N ATOM 0 H ASN A 665 6.805 2.749 1.278 1.00 0.00 H new ATOM 0 HA ASN A 665 5.864 5.170 -0.125 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.627 4.907 1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 665 5.979 4.221 2.741 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.735 7.256 4.293 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.642 5.493 4.347 1.00 0.00 H new ATOM 302 N CYS A 666 8.640 4.980 1.677 1.00 0.00 N ATOM 303 CA CYS A 666 9.983 5.537 1.817 1.00 0.00 C ATOM 304 C CYS A 666 10.788 5.395 0.529 1.00 0.00 C ATOM 305 O CYS A 666 11.221 6.391 -0.050 1.00 0.00 O ATOM 306 CB CYS A 666 10.724 4.864 2.975 1.00 0.00 C ATOM 307 SG CYS A 666 10.124 5.340 4.612 1.00 0.00 S ATOM 0 H CYS A 666 8.405 4.268 2.369 1.00 0.00 H new ATOM 0 HA CYS A 666 9.876 6.600 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.637 3.783 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.784 5.107 2.904 1.00 0.00 H new ATOM 0 HG CYS A 666 9.142 4.562 4.957 1.00 0.00 H new ATOM 312 N GLY A 667 10.992 4.158 0.083 1.00 0.00 N ATOM 313 CA GLY A 667 11.751 3.929 -1.131 1.00 0.00 C ATOM 314 C GLY A 667 13.168 3.465 -0.850 1.00 0.00 C ATOM 315 O GLY A 667 14.042 3.561 -1.713 1.00 0.00 O ATOM 0 H GLY A 667 10.646 3.314 0.540 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.241 3.182 -1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.782 4.849 -1.715 1.00 0.00 H new ATOM 319 N ARG A 668 13.397 2.962 0.360 1.00 0.00 N ATOM 320 CA ARG A 668 14.717 2.483 0.752 1.00 0.00 C ATOM 321 C ARG A 668 14.663 1.014 1.160 1.00 0.00 C ATOM 322 O ARG A 668 15.234 0.153 0.491 1.00 0.00 O ATOM 323 CB ARG A 668 15.266 3.325 1.906 1.00 0.00 C ATOM 324 CG ARG A 668 15.947 4.606 1.454 1.00 0.00 C ATOM 325 CD ARG A 668 15.016 5.465 0.613 1.00 0.00 C ATOM 326 NE ARG A 668 15.427 6.867 0.598 1.00 0.00 N ATOM 327 CZ ARG A 668 14.750 7.832 -0.020 1.00 0.00 C ATOM 328 NH1 ARG A 668 13.629 7.552 -0.675 1.00 0.00 N ATOM 329 NH2 ARG A 668 15.194 9.081 0.016 1.00 0.00 N ATOM 0 H ARG A 668 12.685 2.876 1.085 1.00 0.00 H new ATOM 0 HA ARG A 668 15.381 2.579 -0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.449 3.577 2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.977 2.726 2.475 1.00 0.00 H new ATOM 0 HG2 ARG A 668 16.277 5.171 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 668 16.839 4.361 0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 668 14.994 5.083 -0.408 1.00 0.00 H new ATOM 0 HD3 ARG A 668 14.001 5.389 1.004 1.00 0.00 H new ATOM 0 HE ARG A 668 16.283 7.121 1.090 1.00 0.00 H new ATOM 0 HH11 ARG A 668 13.283 6.593 -0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 668 13.115 8.296 -1.147 1.00 0.00 H new ATOM 0 HH21 ARG A 668 16.054 9.302 0.517 1.00 0.00 H new ATOM 0 HH22 ARG A 668 14.675 9.821 -0.458 1.00 0.00 H new ATOM 343 N LYS A 669 13.974 0.734 2.262 1.00 0.00 N ATOM 344 CA LYS A 669 13.846 -0.631 2.756 1.00 0.00 C ATOM 345 C LYS A 669 12.616 -0.781 3.649 1.00 0.00 C ATOM 346 O LYS A 669 12.173 0.177 4.280 1.00 0.00 O ATOM 347 CB LYS A 669 15.111 -1.039 3.521 1.00 0.00 C ATOM 348 CG LYS A 669 15.205 -0.445 4.917 1.00 0.00 C ATOM 349 CD LYS A 669 14.513 -1.328 5.943 1.00 0.00 C ATOM 350 CE LYS A 669 13.727 -0.504 6.950 1.00 0.00 C ATOM 351 NZ LYS A 669 14.605 0.426 7.713 1.00 0.00 N ATOM 0 H LYS A 669 13.496 1.434 2.829 1.00 0.00 H new ATOM 0 HA LYS A 669 13.722 -1.291 1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.144 -2.126 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.986 -0.733 2.947 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.253 -0.319 5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.752 0.546 4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.841 -2.020 5.435 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.256 -1.931 6.466 1.00 0.00 H new ATOM 0 HE2 LYS A 669 12.958 0.067 6.430 1.00 0.00 H new ATOM 0 HE3 LYS A 669 13.215 -1.171 7.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 14.050 0.895 8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 15.384 -0.109 8.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 14.995 1.143 7.068 1.00 0.00 H new ATOM 365 N ALA A 670 12.075 -1.995 3.695 1.00 0.00 N ATOM 366 CA ALA A 670 10.898 -2.279 4.510 1.00 0.00 C ATOM 367 C ALA A 670 10.993 -3.660 5.151 1.00 0.00 C ATOM 368 O ALA A 670 11.506 -4.601 4.545 1.00 0.00 O ATOM 369 CB ALA A 670 9.635 -2.173 3.668 1.00 0.00 C ATOM 0 H ALA A 670 12.433 -2.798 3.178 1.00 0.00 H new ATOM 0 HA ALA A 670 10.853 -1.539 5.309 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.765 -2.387 4.289 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.552 -1.165 3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.682 -2.891 2.849 1.00 0.00 H new ATOM 375 N SER A 671 10.505 -3.774 6.385 1.00 0.00 N ATOM 376 CA SER A 671 10.546 -5.039 7.112 1.00 0.00 C ATOM 377 C SER A 671 9.145 -5.514 7.503 1.00 0.00 C ATOM 378 O SER A 671 8.985 -6.611 8.039 1.00 0.00 O ATOM 379 CB SER A 671 11.411 -4.899 8.366 1.00 0.00 C ATOM 380 OG SER A 671 12.778 -5.128 8.070 1.00 0.00 O ATOM 0 H SER A 671 10.077 -3.005 6.901 1.00 0.00 H new ATOM 0 HA SER A 671 10.982 -5.785 6.447 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.289 -3.901 8.786 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.076 -5.607 9.124 1.00 0.00 H new ATOM 0 HG SER A 671 13.310 -5.031 8.887 1.00 0.00 H new ATOM 386 N GLU A 672 8.133 -4.693 7.231 1.00 0.00 N ATOM 387 CA GLU A 672 6.757 -5.054 7.560 1.00 0.00 C ATOM 388 C GLU A 672 5.964 -5.337 6.289 1.00 0.00 C ATOM 389 O GLU A 672 6.321 -4.873 5.207 1.00 0.00 O ATOM 390 CB GLU A 672 6.072 -3.942 8.364 1.00 0.00 C ATOM 391 CG GLU A 672 6.987 -3.238 9.358 1.00 0.00 C ATOM 392 CD GLU A 672 6.855 -3.791 10.763 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.506 -4.981 10.903 1.00 0.00 O ATOM 394 OE2 GLU A 672 7.098 -3.031 11.725 1.00 0.00 O ATOM 0 H GLU A 672 8.239 -3.781 6.787 1.00 0.00 H new ATOM 0 HA GLU A 672 6.785 -5.955 8.173 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.669 -3.203 7.671 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.226 -4.367 8.904 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.021 -3.337 9.028 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.756 -2.173 9.367 1.00 0.00 H new ATOM 401 N THR A 673 4.899 -6.118 6.428 1.00 0.00 N ATOM 402 CA THR A 673 4.068 -6.486 5.287 1.00 0.00 C ATOM 403 C THR A 673 2.586 -6.267 5.579 1.00 0.00 C ATOM 404 O THR A 673 2.106 -6.553 6.674 1.00 0.00 O ATOM 405 CB THR A 673 4.323 -7.949 4.904 1.00 0.00 C ATOM 406 OG1 THR A 673 5.655 -8.121 4.452 1.00 0.00 O ATOM 407 CG2 THR A 673 3.403 -8.458 3.813 1.00 0.00 C ATOM 0 H THR A 673 4.590 -6.508 7.318 1.00 0.00 H new ATOM 0 HA THR A 673 4.339 -5.841 4.451 1.00 0.00 H new ATOM 0 HB THR A 673 4.131 -8.520 5.812 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.876 -9.076 4.442 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.640 -9.499 3.593 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.368 -8.384 4.146 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.538 -7.857 2.913 1.00 0.00 H new ATOM 415 N CYS A 674 1.866 -5.758 4.587 1.00 0.00 N ATOM 416 CA CYS A 674 0.438 -5.507 4.731 1.00 0.00 C ATOM 417 C CYS A 674 -0.325 -6.828 4.813 1.00 0.00 C ATOM 418 O CYS A 674 -0.454 -7.544 3.821 1.00 0.00 O ATOM 419 CB CYS A 674 -0.065 -4.674 3.551 1.00 0.00 C ATOM 420 SG CYS A 674 -1.850 -4.390 3.540 1.00 0.00 S ATOM 0 H CYS A 674 2.248 -5.511 3.674 1.00 0.00 H new ATOM 0 HA CYS A 674 0.267 -4.951 5.653 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.443 -3.710 3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.216 -5.174 2.624 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.093 -3.169 3.166 1.00 0.00 H new ATOM 425 N SER A 675 -0.816 -7.149 6.007 1.00 0.00 N ATOM 426 CA SER A 675 -1.554 -8.390 6.230 1.00 0.00 C ATOM 427 C SER A 675 -2.901 -8.397 5.505 1.00 0.00 C ATOM 428 O SER A 675 -3.567 -9.430 5.438 1.00 0.00 O ATOM 429 CB SER A 675 -1.772 -8.611 7.728 1.00 0.00 C ATOM 430 OG SER A 675 -2.682 -7.663 8.257 1.00 0.00 O ATOM 0 H SER A 675 -0.716 -6.565 6.838 1.00 0.00 H new ATOM 0 HA SER A 675 -0.953 -9.202 5.821 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.152 -9.618 7.898 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.819 -8.537 8.252 1.00 0.00 H new ATOM 0 HG SER A 675 -2.185 -6.947 8.706 1.00 0.00 H new ATOM 436 N GLY A 676 -3.301 -7.249 4.965 1.00 0.00 N ATOM 437 CA GLY A 676 -4.566 -7.169 4.257 1.00 0.00 C ATOM 438 C GLY A 676 -4.492 -7.787 2.875 1.00 0.00 C ATOM 439 O GLY A 676 -5.340 -8.600 2.508 1.00 0.00 O ATOM 0 H GLY A 676 -2.774 -6.377 5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.337 -7.675 4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.866 -6.125 4.170 1.00 0.00 H new ATOM 443 N CYS A 677 -3.475 -7.410 2.110 1.00 0.00 N ATOM 444 CA CYS A 677 -3.294 -7.943 0.765 1.00 0.00 C ATOM 445 C CYS A 677 -2.070 -8.858 0.696 1.00 0.00 C ATOM 446 O CYS A 677 -1.876 -9.572 -0.287 1.00 0.00 O ATOM 447 CB CYS A 677 -3.155 -6.805 -0.246 1.00 0.00 C ATOM 448 SG CYS A 677 -1.793 -5.672 0.102 1.00 0.00 S ATOM 0 H CYS A 677 -2.764 -6.738 2.397 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.177 -8.532 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.014 -7.231 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.087 -6.240 -0.271 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.876 -5.258 1.331 1.00 0.00 H new ATOM 453 N ASN A 678 -1.245 -8.828 1.743 1.00 0.00 N ATOM 454 CA ASN A 678 -0.040 -9.651 1.796 1.00 0.00 C ATOM 455 C ASN A 678 0.900 -9.319 0.641 1.00 0.00 C ATOM 456 O ASN A 678 1.711 -10.150 0.231 1.00 0.00 O ATOM 457 CB ASN A 678 -0.412 -11.134 1.758 1.00 0.00 C ATOM 458 CG ASN A 678 -0.571 -11.727 3.144 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.635 -12.235 3.495 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.489 -11.661 3.941 1.00 0.00 N ATOM 0 H ASN A 678 -1.391 -8.242 2.565 1.00 0.00 H new ATOM 0 HA ASN A 678 0.477 -9.436 2.731 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.343 -11.258 1.204 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.357 -11.685 1.216 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.441 -12.041 4.886 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.352 -11.231 3.608 1.00 0.00 H new ATOM 467 N THR A 679 0.775 -8.108 0.107 1.00 0.00 N ATOM 468 CA THR A 679 1.606 -7.681 -1.015 1.00 0.00 C ATOM 469 C THR A 679 2.397 -6.416 -0.694 1.00 0.00 C ATOM 470 O THR A 679 3.540 -6.260 -1.123 1.00 0.00 O ATOM 471 CB THR A 679 0.732 -7.443 -2.249 1.00 0.00 C ATOM 472 OG1 THR A 679 0.063 -8.635 -2.625 1.00 0.00 O ATOM 473 CG2 THR A 679 1.506 -6.952 -3.453 1.00 0.00 C ATOM 0 H THR A 679 0.109 -7.407 0.431 1.00 0.00 H new ATOM 0 HA THR A 679 2.322 -8.478 -1.214 1.00 0.00 H new ATOM 0 HB THR A 679 0.026 -6.666 -1.954 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.543 -8.910 -1.906 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.823 -6.805 -4.290 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.993 -6.007 -3.212 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.261 -7.690 -3.726 1.00 0.00 H new ATOM 481 N ALA A 680 1.774 -5.512 0.051 1.00 0.00 N ATOM 482 CA ALA A 680 2.410 -4.252 0.420 1.00 0.00 C ATOM 483 C ALA A 680 3.493 -4.453 1.474 1.00 0.00 C ATOM 484 O ALA A 680 3.463 -5.415 2.240 1.00 0.00 O ATOM 485 CB ALA A 680 1.367 -3.265 0.920 1.00 0.00 C ATOM 0 H ALA A 680 0.827 -5.627 0.413 1.00 0.00 H new ATOM 0 HA ALA A 680 2.889 -3.849 -0.473 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.853 -2.328 1.192 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.636 -3.079 0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.863 -3.679 1.793 1.00 0.00 H new ATOM 491 N ARG A 681 4.446 -3.525 1.507 1.00 0.00 N ATOM 492 CA ARG A 681 5.540 -3.579 2.468 1.00 0.00 C ATOM 493 C ARG A 681 5.826 -2.191 3.032 1.00 0.00 C ATOM 494 O ARG A 681 5.766 -1.196 2.309 1.00 0.00 O ATOM 495 CB ARG A 681 6.799 -4.139 1.803 1.00 0.00 C ATOM 496 CG ARG A 681 6.703 -5.615 1.462 1.00 0.00 C ATOM 497 CD ARG A 681 7.113 -6.486 2.638 1.00 0.00 C ATOM 498 NE ARG A 681 8.519 -6.303 2.991 1.00 0.00 N ATOM 499 CZ ARG A 681 9.219 -7.168 3.722 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.648 -8.275 4.179 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.493 -6.925 3.999 1.00 0.00 N ATOM 0 H ARG A 681 4.481 -2.724 0.876 1.00 0.00 H new ATOM 0 HA ARG A 681 5.247 -4.236 3.287 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.998 -3.577 0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.650 -3.983 2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.681 -5.856 1.168 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.341 -5.834 0.606 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.489 -6.249 3.500 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.934 -7.533 2.393 1.00 0.00 H new ATOM 0 HE ARG A 681 8.992 -5.463 2.658 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.668 -8.467 3.971 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.189 -8.934 4.739 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.937 -6.075 3.652 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.029 -7.588 4.559 1.00 0.00 H new ATOM 515 N TYR A 682 6.139 -2.128 4.322 1.00 0.00 N ATOM 516 CA TYR A 682 6.435 -0.857 4.974 1.00 0.00 C ATOM 517 C TYR A 682 7.377 -1.066 6.155 1.00 0.00 C ATOM 518 O TYR A 682 7.345 -2.106 6.810 1.00 0.00 O ATOM 519 CB TYR A 682 5.144 -0.187 5.444 1.00 0.00 C ATOM 520 CG TYR A 682 4.252 0.267 4.309 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.523 1.440 3.614 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.143 -0.478 3.931 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.712 1.857 2.575 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.327 -0.067 2.893 1.00 0.00 C ATOM 525 CZ TYR A 682 2.616 1.100 2.219 1.00 0.00 C ATOM 526 OH TYR A 682 1.807 1.512 1.185 1.00 0.00 O ATOM 0 H TYR A 682 6.194 -2.941 4.936 1.00 0.00 H new ATOM 0 HA TYR A 682 6.925 -0.207 4.250 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.591 -0.884 6.074 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.395 0.673 6.064 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.381 2.035 3.890 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.914 -1.393 4.456 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.936 2.771 2.045 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.468 -0.657 2.612 1.00 0.00 H new ATOM 0 HH TYR A 682 1.080 0.866 1.061 1.00 0.00 H new ATOM 536 N CYS A 683 8.222 -0.076 6.422 1.00 0.00 N ATOM 537 CA CYS A 683 9.169 -0.166 7.524 1.00 0.00 C ATOM 538 C CYS A 683 8.596 0.443 8.803 1.00 0.00 C ATOM 539 O CYS A 683 9.084 0.165 9.899 1.00 0.00 O ATOM 540 CB CYS A 683 10.491 0.515 7.155 1.00 0.00 C ATOM 541 SG CYS A 683 10.394 2.314 7.016 1.00 0.00 S ATOM 0 H CYS A 683 8.270 0.794 5.892 1.00 0.00 H new ATOM 0 HA CYS A 683 9.359 -1.223 7.712 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.238 0.261 7.907 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.842 0.108 6.207 1.00 0.00 H new ATOM 0 HG CYS A 683 9.150 2.674 6.905 1.00 0.00 H new ATOM 546 N GLY A 684 7.565 1.278 8.666 1.00 0.00 N ATOM 547 CA GLY A 684 6.967 1.899 9.835 1.00 0.00 C ATOM 548 C GLY A 684 5.484 2.164 9.664 1.00 0.00 C ATOM 549 O GLY A 684 5.013 2.416 8.555 1.00 0.00 O ATOM 0 H GLY A 684 7.138 1.532 7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.119 1.255 10.701 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.478 2.839 10.043 1.00 0.00 H new ATOM 553 N SER A 685 4.745 2.104 10.770 1.00 0.00 N ATOM 554 CA SER A 685 3.304 2.335 10.749 1.00 0.00 C ATOM 555 C SER A 685 2.957 3.615 9.992 1.00 0.00 C ATOM 556 O SER A 685 1.917 3.697 9.340 1.00 0.00 O ATOM 557 CB SER A 685 2.759 2.407 12.177 1.00 0.00 C ATOM 558 OG SER A 685 1.479 3.017 12.206 1.00 0.00 O ATOM 0 H SER A 685 5.123 1.897 11.694 1.00 0.00 H new ATOM 0 HA SER A 685 2.839 1.498 10.229 1.00 0.00 H new ATOM 0 HB2 SER A 685 2.696 1.403 12.596 1.00 0.00 H new ATOM 0 HB3 SER A 685 3.449 2.972 12.804 1.00 0.00 H new ATOM 0 HG SER A 685 1.153 3.049 13.130 1.00 0.00 H new ATOM 564 N PHE A 686 3.833 4.612 10.078 1.00 0.00 N ATOM 565 CA PHE A 686 3.608 5.879 9.394 1.00 0.00 C ATOM 566 C PHE A 686 3.761 5.707 7.886 1.00 0.00 C ATOM 567 O PHE A 686 3.061 6.350 7.104 1.00 0.00 O ATOM 568 CB PHE A 686 4.573 6.951 9.910 1.00 0.00 C ATOM 569 CG PHE A 686 6.017 6.672 9.602 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.758 5.817 10.401 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.634 7.272 8.516 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.088 5.563 10.122 1.00 0.00 C ATOM 573 CE2 PHE A 686 7.964 7.024 8.233 1.00 0.00 C ATOM 574 CZ PHE A 686 8.691 6.167 9.037 1.00 0.00 C ATOM 0 H PHE A 686 4.701 4.567 10.612 1.00 0.00 H new ATOM 0 HA PHE A 686 2.589 6.204 9.604 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.298 7.912 9.475 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.454 7.044 10.989 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.291 5.343 11.252 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.069 7.941 7.884 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.654 4.893 10.752 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.434 7.499 7.385 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.730 5.970 8.817 1.00 0.00 H new ATOM 584 N CYS A 687 4.689 4.845 7.484 1.00 0.00 N ATOM 585 CA CYS A 687 4.943 4.599 6.070 1.00 0.00 C ATOM 586 C CYS A 687 3.723 3.999 5.382 1.00 0.00 C ATOM 587 O CYS A 687 3.382 4.381 4.261 1.00 0.00 O ATOM 588 CB CYS A 687 6.142 3.671 5.905 1.00 0.00 C ATOM 589 SG CYS A 687 7.634 4.258 6.734 1.00 0.00 S ATOM 0 H CYS A 687 5.278 4.305 8.118 1.00 0.00 H new ATOM 0 HA CYS A 687 5.160 5.557 5.598 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.884 2.686 6.295 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.352 3.549 4.842 1.00 0.00 H new ATOM 0 HG CYS A 687 7.337 5.265 7.501 1.00 0.00 H new ATOM 594 N GLN A 688 3.072 3.057 6.050 1.00 0.00 N ATOM 595 CA GLN A 688 1.896 2.411 5.486 1.00 0.00 C ATOM 596 C GLN A 688 0.754 3.412 5.317 1.00 0.00 C ATOM 597 O GLN A 688 0.007 3.349 4.342 1.00 0.00 O ATOM 598 CB GLN A 688 1.463 1.224 6.351 1.00 0.00 C ATOM 599 CG GLN A 688 0.864 1.606 7.696 1.00 0.00 C ATOM 600 CD GLN A 688 -0.511 1.004 7.908 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.399 1.639 8.473 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.690 -0.232 7.457 1.00 0.00 N ATOM 0 H GLN A 688 3.336 2.725 6.977 1.00 0.00 H new ATOM 0 HA GLN A 688 2.157 2.031 4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.732 0.635 5.797 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.327 0.582 6.522 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.529 1.276 8.494 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.797 2.692 7.766 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.076 -0.722 6.994 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.593 -0.692 7.574 1.00 0.00 H new ATOM 611 N HIS A 689 0.627 4.334 6.266 1.00 0.00 N ATOM 612 CA HIS A 689 -0.422 5.348 6.218 1.00 0.00 C ATOM 613 C HIS A 689 -0.163 6.365 5.110 1.00 0.00 C ATOM 614 O HIS A 689 -1.094 6.834 4.455 1.00 0.00 O ATOM 615 CB HIS A 689 -0.526 6.065 7.565 1.00 0.00 C ATOM 616 CG HIS A 689 -1.494 5.420 8.507 1.00 0.00 C ATOM 617 ND1 HIS A 689 -1.856 5.977 9.715 1.00 0.00 N ATOM 618 CD2 HIS A 689 -2.177 4.257 8.410 1.00 0.00 C ATOM 619 CE1 HIS A 689 -2.720 5.182 10.321 1.00 0.00 C ATOM 620 NE2 HIS A 689 -2.932 4.132 9.549 1.00 0.00 N ATOM 0 H HIS A 689 1.239 4.400 7.080 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.363 4.842 6.003 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.459 6.093 8.031 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.828 7.099 7.396 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -1.511 6.864 10.083 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -2.136 3.557 7.589 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.175 5.361 11.284 1.00 0.00 H new ATOM 629 N LYS A 690 1.106 6.708 4.911 1.00 0.00 N ATOM 630 CA LYS A 690 1.486 7.679 3.887 1.00 0.00 C ATOM 631 C LYS A 690 1.006 7.242 2.507 1.00 0.00 C ATOM 632 O LYS A 690 0.341 7.996 1.796 1.00 0.00 O ATOM 633 CB LYS A 690 3.007 7.855 3.872 1.00 0.00 C ATOM 634 CG LYS A 690 3.468 9.213 3.360 1.00 0.00 C ATOM 635 CD LYS A 690 2.857 9.550 2.008 1.00 0.00 C ATOM 636 CE LYS A 690 3.210 8.513 0.949 1.00 0.00 C ATOM 637 NZ LYS A 690 4.056 9.091 -0.131 1.00 0.00 N ATOM 0 H LYS A 690 1.889 6.329 5.444 1.00 0.00 H new ATOM 0 HA LYS A 690 1.010 8.629 4.130 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.389 7.710 4.882 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.447 7.075 3.250 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.198 9.983 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.555 9.220 3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.773 9.614 2.106 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.207 10.531 1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.736 7.681 1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.295 8.109 0.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.275 8.355 -0.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.544 9.869 -0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.941 9.454 0.278 1.00 0.00 H new ATOM 651 N ASP A 691 1.346 6.013 2.141 1.00 0.00 N ATOM 652 CA ASP A 691 0.949 5.468 0.847 1.00 0.00 C ATOM 653 C ASP A 691 -0.453 4.865 0.911 1.00 0.00 C ATOM 654 O ASP A 691 -1.031 4.517 -0.117 1.00 0.00 O ATOM 655 CB ASP A 691 1.951 4.405 0.390 1.00 0.00 C ATOM 656 CG ASP A 691 3.083 4.991 -0.431 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.748 5.928 0.057 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.303 4.513 -1.564 1.00 0.00 O ATOM 0 H ASP A 691 1.894 5.376 2.719 1.00 0.00 H new ATOM 0 HA ASP A 691 0.939 6.286 0.127 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.363 3.899 1.263 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.431 3.650 -0.200 1.00 0.00 H new ATOM 663 N TRP A 692 -0.993 4.735 2.123 1.00 0.00 N ATOM 664 CA TRP A 692 -2.322 4.163 2.319 1.00 0.00 C ATOM 665 C TRP A 692 -3.335 4.727 1.326 1.00 0.00 C ATOM 666 O TRP A 692 -4.119 3.978 0.743 1.00 0.00 O ATOM 667 CB TRP A 692 -2.802 4.410 3.751 1.00 0.00 C ATOM 668 CG TRP A 692 -4.152 3.823 4.041 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.173 4.418 4.724 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.627 2.524 3.659 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.254 3.571 4.789 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.943 2.405 4.142 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.069 1.453 2.954 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.708 1.258 3.943 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.831 0.316 2.758 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.138 0.227 3.250 1.00 0.00 C ATOM 0 H TRP A 692 -0.528 5.019 2.985 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.244 3.090 2.143 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.075 3.990 4.447 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.835 5.484 3.934 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.137 5.409 5.151 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.143 3.778 5.245 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.061 1.513 2.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.716 1.186 4.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.410 -0.518 2.216 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.708 -0.674 3.079 1.00 0.00 H new ATOM 687 N GLU A 693 -3.329 6.046 1.141 1.00 0.00 N ATOM 688 CA GLU A 693 -4.264 6.692 0.226 1.00 0.00 C ATOM 689 C GLU A 693 -4.212 6.051 -1.161 1.00 0.00 C ATOM 690 O GLU A 693 -5.244 5.854 -1.802 1.00 0.00 O ATOM 691 CB GLU A 693 -3.982 8.204 0.155 1.00 0.00 C ATOM 692 CG GLU A 693 -3.257 8.671 -1.102 1.00 0.00 C ATOM 693 CD GLU A 693 -1.750 8.548 -0.983 1.00 0.00 C ATOM 694 OE1 GLU A 693 -1.261 7.419 -0.769 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.060 9.581 -1.104 1.00 0.00 O ATOM 0 H GLU A 693 -2.689 6.685 1.612 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.274 6.551 0.610 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.930 8.738 0.228 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.388 8.488 1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -3.600 8.085 -1.954 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.519 9.710 -1.304 1.00 0.00 H new ATOM 702 N LYS A 694 -3.008 5.725 -1.618 1.00 0.00 N ATOM 703 CA LYS A 694 -2.831 5.105 -2.926 1.00 0.00 C ATOM 704 C LYS A 694 -2.958 3.586 -2.842 1.00 0.00 C ATOM 705 O LYS A 694 -3.650 2.964 -3.648 1.00 0.00 O ATOM 706 CB LYS A 694 -1.466 5.476 -3.506 1.00 0.00 C ATOM 707 CG LYS A 694 -1.387 6.911 -4.000 1.00 0.00 C ATOM 708 CD LYS A 694 0.043 7.311 -4.325 1.00 0.00 C ATOM 709 CE LYS A 694 0.805 7.722 -3.076 1.00 0.00 C ATOM 710 NZ LYS A 694 2.145 8.282 -3.400 1.00 0.00 N ATOM 0 H LYS A 694 -2.141 5.879 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.618 5.479 -3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.702 5.320 -2.745 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.236 4.803 -4.332 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -2.009 7.026 -4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.790 7.581 -3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.554 6.477 -4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.038 8.136 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.226 8.463 -2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 694 0.922 6.858 -2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.631 8.550 -2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.708 7.567 -3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.034 9.122 -4.003 1.00 0.00 H new ATOM 724 N HIS A 695 -2.261 2.995 -1.878 1.00 0.00 N ATOM 725 CA HIS A 695 -2.266 1.546 -1.701 1.00 0.00 C ATOM 726 C HIS A 695 -3.668 0.984 -1.473 1.00 0.00 C ATOM 727 O HIS A 695 -4.006 -0.074 -2.002 1.00 0.00 O ATOM 728 CB HIS A 695 -1.360 1.151 -0.534 1.00 0.00 C ATOM 729 CG HIS A 695 -1.303 -0.327 -0.307 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.892 -1.231 -1.260 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.630 -1.056 0.789 1.00 0.00 C ATOM 732 CE1 HIS A 695 -0.982 -2.457 -0.728 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.425 -2.406 0.515 1.00 0.00 N ATOM 0 H HIS A 695 -1.683 3.498 -1.205 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.888 1.116 -2.629 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.353 1.522 -0.722 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.715 1.638 0.374 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.991 -0.654 1.724 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.726 -3.368 -1.248 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.584 -3.193 1.144 1.00 0.00 H new ATOM 741 N HIS A 696 -4.476 1.669 -0.669 1.00 0.00 N ATOM 742 CA HIS A 696 -5.824 1.204 -0.362 1.00 0.00 C ATOM 743 C HIS A 696 -6.654 0.945 -1.616 1.00 0.00 C ATOM 744 O HIS A 696 -7.518 0.068 -1.610 1.00 0.00 O ATOM 745 CB HIS A 696 -6.550 2.149 0.603 1.00 0.00 C ATOM 746 CG HIS A 696 -6.982 3.455 0.020 1.00 0.00 C ATOM 747 ND1 HIS A 696 -7.818 3.569 -1.070 1.00 0.00 N ATOM 748 CD2 HIS A 696 -6.714 4.717 0.418 1.00 0.00 C ATOM 749 CE1 HIS A 696 -8.043 4.849 -1.314 1.00 0.00 C ATOM 750 NE2 HIS A 696 -7.385 5.564 -0.425 1.00 0.00 N ATOM 0 H HIS A 696 -4.220 2.548 -0.219 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.707 0.245 0.143 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.429 1.636 0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.895 2.348 1.451 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -6.086 5.006 1.248 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -8.661 5.242 -2.108 1.00 0.00 H new ATOM 0 HE2 HIS A 696 -7.376 6.583 -0.372 1.00 0.00 H new ATOM 759 N HIS A 697 -6.387 1.668 -2.704 1.00 0.00 N ATOM 760 CA HIS A 697 -7.124 1.437 -3.944 1.00 0.00 C ATOM 761 C HIS A 697 -6.897 0.006 -4.420 1.00 0.00 C ATOM 762 O HIS A 697 -7.769 -0.598 -5.047 1.00 0.00 O ATOM 763 CB HIS A 697 -6.671 2.393 -5.056 1.00 0.00 C ATOM 764 CG HIS A 697 -6.620 3.838 -4.668 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.719 4.548 -4.236 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.591 4.717 -4.687 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.366 5.802 -4.008 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.081 5.929 -4.274 1.00 0.00 N ATOM 0 H HIS A 697 -5.681 2.403 -2.752 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.179 1.612 -3.735 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.681 2.088 -5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.346 2.284 -5.905 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.572 4.503 -4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.020 6.589 -3.662 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.540 6.789 -4.187 1.00 0.00 H new ATOM 777 N ILE A 698 -5.710 -0.523 -4.133 1.00 0.00 N ATOM 778 CA ILE A 698 -5.346 -1.875 -4.546 1.00 0.00 C ATOM 779 C ILE A 698 -5.700 -2.908 -3.483 1.00 0.00 C ATOM 780 O ILE A 698 -6.391 -3.887 -3.763 1.00 0.00 O ATOM 781 CB ILE A 698 -3.835 -1.996 -4.851 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.288 -0.709 -5.476 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.577 -3.182 -5.768 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.777 -0.616 -5.436 1.00 0.00 C ATOM 0 H ILE A 698 -4.981 -0.033 -3.614 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.919 -2.072 -5.452 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.313 -2.157 -3.908 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.621 -0.647 -6.512 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.711 0.149 -4.953 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.509 -3.256 -5.975 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.917 -4.097 -5.284 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.119 -3.043 -6.703 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.458 0.320 -5.895 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.438 -0.647 -4.401 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.346 -1.454 -5.984 1.00 0.00 H new ATOM 796 N CYS A 699 -5.207 -2.690 -2.263 1.00 0.00 N ATOM 797 CA CYS A 699 -5.444 -3.594 -1.137 1.00 0.00 C ATOM 798 C CYS A 699 -6.850 -4.186 -1.153 1.00 0.00 C ATOM 799 O CYS A 699 -7.775 -3.612 -1.728 1.00 0.00 O ATOM 800 CB CYS A 699 -5.214 -2.854 0.181 1.00 0.00 C ATOM 801 SG CYS A 699 -4.817 -3.933 1.575 1.00 0.00 S ATOM 0 H CYS A 699 -4.632 -1.881 -2.028 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.739 -4.420 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.402 -2.139 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.108 -2.280 0.423 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.582 -3.743 1.933 1.00 0.00 H new