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= 1.13 USER MOD Set 1.2: A 677 CYS SG : rot -49:sc= 1.59 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.67! C(o=-4.9!,f=-9.4!) USER MOD Set 1.4: A 699 CYS SG : rot 28:sc= 0.0391 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.48! C(o=-17!,f=-14!) USER MOD Set 2.2: A 697 HIS :FLIP no HE2:sc= -4.26 F(o=-14!,f=-14) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.41 X(o=-3.4,f=-3.8!) 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= -2.42 K(o=-4.1,f=-6.5!) USER MOD Set 4.2: A 689 HIS :FLIP no HE2:sc= -1.64 F(o=-5.5,f=-4.1) USER MOD Set 5.1: A 663 CYS SG : rot 151:sc= -0.653 USER MOD Set 5.2: A 666 CYS SG : rot 87:sc= 0.809 USER MOD Set 5.3: A 683 CYS SG : rot -20:sc= 1.36 USER MOD Set 5.4: A 687 CYS SG : rot 11:sc= 1.82 USER MOD Single : A 662 SER OG : rot -11:sc= 0.636 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 675 SER OG : rot -87:sc= 1.11 USER MOD Single : A 678 ASN :FLIP amide:sc= -0.132 F(o=-0.89,f=-0.13) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.0909 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.221 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0751 USER MOD Single : B1111 SER OG : rot 21:sc= 0.375 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -8.740 3.205 8.608 1.00 0.00 N ATOM 46 CA ASN B1104 -7.551 2.579 9.174 1.00 0.00 C ATOM 47 C ASN B1104 -7.256 1.245 8.485 1.00 0.00 C ATOM 48 O ASN B1104 -8.039 0.301 8.591 1.00 0.00 O ATOM 49 CB ASN B1104 -7.734 2.359 10.678 1.00 0.00 C ATOM 50 CG ASN B1104 -7.116 3.470 11.502 1.00 0.00 C ATOM 51 OD1 ASN B1104 -7.799 4.409 11.912 1.00 0.00 O ATOM 52 ND2 ASN B1104 -5.815 3.370 11.752 1.00 0.00 N ATOM 0 HA ASN B1104 -6.705 3.247 9.010 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -8.798 2.290 10.906 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.285 1.407 10.961 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -5.345 4.088 12.303 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -5.286 2.575 11.393 1.00 0.00 H new ATOM 59 N PRO B1105 -6.121 1.147 7.769 1.00 0.00 N ATOM 60 CA PRO B1105 -5.739 -0.083 7.066 1.00 0.00 C ATOM 61 C PRO B1105 -5.421 -1.226 8.027 1.00 0.00 C ATOM 62 O PRO B1105 -5.099 -0.998 9.193 1.00 0.00 O ATOM 63 CB PRO B1105 -4.484 0.320 6.287 1.00 0.00 C ATOM 64 CG PRO B1105 -3.936 1.492 7.024 1.00 0.00 C ATOM 65 CD PRO B1105 -5.125 2.218 7.585 1.00 0.00 C ATOM 0 HA PRO B1105 -6.547 -0.454 6.435 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.763 -0.496 6.250 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.725 0.579 5.256 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.262 1.173 7.819 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.362 2.138 6.359 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -4.887 2.712 8.527 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.484 2.989 6.903 1.00 0.00 H new ATOM 73 N PRO B1106 -5.507 -2.478 7.545 1.00 0.00 N ATOM 74 CA PRO B1106 -5.226 -3.663 8.364 1.00 0.00 C ATOM 75 C PRO B1106 -3.857 -3.589 9.036 1.00 0.00 C ATOM 76 O PRO B1106 -3.054 -2.708 8.731 1.00 0.00 O ATOM 77 CB PRO B1106 -5.267 -4.813 7.354 1.00 0.00 C ATOM 78 CG PRO B1106 -6.133 -4.315 6.249 1.00 0.00 C ATOM 79 CD PRO B1106 -5.883 -2.836 6.165 1.00 0.00 C ATOM 0 HA PRO B1106 -5.939 -3.773 9.181 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.268 -5.060 6.994 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.677 -5.718 7.801 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.887 -4.807 5.308 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.184 -4.523 6.452 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.088 -2.602 5.457 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.771 -2.296 5.837 1.00 0.00 H new ATOM 87 N PRO B1107 -3.573 -4.517 9.967 1.00 0.00 N ATOM 88 CA PRO B1107 -2.294 -4.551 10.684 1.00 0.00 C ATOM 89 C PRO B1107 -1.135 -4.979 9.791 1.00 0.00 C ATOM 90 O PRO B1107 -1.336 -5.612 8.754 1.00 0.00 O ATOM 91 CB PRO B1107 -2.531 -5.588 11.784 1.00 0.00 C ATOM 92 CG PRO B1107 -3.594 -6.478 11.241 1.00 0.00 C ATOM 93 CD PRO B1107 -4.476 -5.604 10.394 1.00 0.00 C ATOM 0 HA PRO B1107 -2.013 -3.567 11.058 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.621 -6.146 12.005 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.847 -5.114 12.713 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.162 -7.285 10.650 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.163 -6.942 12.047 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.881 -6.148 9.541 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.325 -5.222 10.960 1.00 0.00 H new ATOM 101 N LEU B1108 0.080 -4.628 10.200 1.00 0.00 N ATOM 102 CA LEU B1108 1.275 -4.975 9.440 1.00 0.00 C ATOM 103 C LEU B1108 1.920 -6.242 9.991 1.00 0.00 C ATOM 104 O LEU B1108 1.893 -6.490 11.197 1.00 0.00 O ATOM 105 CB LEU B1108 2.281 -3.822 9.478 1.00 0.00 C ATOM 106 CG LEU B1108 2.093 -2.759 8.393 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.776 -1.460 8.796 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.633 -3.256 7.060 1.00 0.00 C ATOM 0 H LEU B1108 0.263 -4.103 11.055 1.00 0.00 H new ATOM 0 HA LEU B1108 0.978 -5.157 8.407 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.219 -3.338 10.453 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.286 -4.234 9.390 1.00 0.00 H new ATOM 0 HG LEU B1108 1.026 -2.566 8.281 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.632 -0.715 8.013 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.343 -1.095 9.728 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.842 -1.638 8.936 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.491 -2.487 6.300 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.696 -3.477 7.158 1.00 0.00 H new ATOM 0 HD23 LEU B1108 2.100 -4.160 6.766 1.00 0.00 H new ATOM 120 N ILE B1109 2.506 -7.040 9.102 1.00 0.00 N ATOM 121 CA ILE B1109 3.162 -8.279 9.506 1.00 0.00 C ATOM 122 C ILE B1109 4.663 -8.208 9.243 1.00 0.00 C ATOM 123 O ILE B1109 5.095 -7.981 8.114 1.00 0.00 O ATOM 124 CB ILE B1109 2.578 -9.508 8.771 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.059 -9.124 7.387 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.465 -10.133 9.596 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.762 -10.315 6.501 1.00 0.00 C ATOM 0 H ILE B1109 2.540 -6.851 8.100 1.00 0.00 H new ATOM 0 HA ILE B1109 2.981 -8.396 10.574 1.00 0.00 H new ATOM 0 HB ILE B1109 3.377 -10.238 8.642 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.152 -8.530 7.500 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.796 -8.490 6.894 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.062 -10.997 9.068 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.861 -10.450 10.561 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.673 -9.401 9.752 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.398 -9.967 5.534 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.672 -10.898 6.358 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.002 -10.939 6.972 1.00 0.00 H new ATOM 139 N SER B1110 5.454 -8.406 10.292 1.00 0.00 N ATOM 140 CA SER B1110 6.906 -8.363 10.169 1.00 0.00 C ATOM 141 C SER B1110 7.452 -9.712 9.716 1.00 0.00 C ATOM 142 O SER B1110 7.134 -10.750 10.298 1.00 0.00 O ATOM 143 CB SER B1110 7.542 -7.964 11.502 1.00 0.00 C ATOM 144 OG SER B1110 6.718 -8.336 12.593 1.00 0.00 O ATOM 0 H SER B1110 5.115 -8.597 11.235 1.00 0.00 H new ATOM 0 HA SER B1110 7.160 -7.616 9.417 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.517 -8.441 11.600 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.710 -6.887 11.520 1.00 0.00 H new ATOM 0 HG SER B1110 7.148 -8.071 13.433 1.00 0.00 H new ATOM 150 N SER B1111 8.276 -9.692 8.673 1.00 0.00 N ATOM 151 CA SER B1111 8.865 -10.914 8.141 1.00 0.00 C ATOM 152 C SER B1111 10.389 -10.851 8.191 1.00 0.00 C ATOM 153 O SER B1111 10.999 -9.915 7.675 1.00 0.00 O ATOM 154 CB SER B1111 8.400 -11.145 6.703 1.00 0.00 C ATOM 155 OG SER B1111 8.953 -10.178 5.825 1.00 0.00 O ATOM 0 H SER B1111 8.550 -8.842 8.180 1.00 0.00 H new ATOM 0 HA SER B1111 8.533 -11.747 8.761 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.692 -12.144 6.379 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.312 -11.101 6.658 1.00 0.00 H new ATOM 0 HG SER B1111 9.750 -9.782 6.235 1.00 0.00 H new ATOM 243 N SER A 662 11.655 -3.509 0.065 1.00 0.00 N ATOM 244 CA SER A 662 11.699 -2.063 -0.108 1.00 0.00 C ATOM 245 C SER A 662 10.382 -1.423 0.316 1.00 0.00 C ATOM 246 O SER A 662 9.305 -1.898 -0.046 1.00 0.00 O ATOM 247 CB SER A 662 12.008 -1.711 -1.564 1.00 0.00 C ATOM 248 OG SER A 662 11.608 -2.753 -2.437 1.00 0.00 O ATOM 0 HA SER A 662 12.492 -1.670 0.528 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.495 -0.788 -1.835 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.076 -1.527 -1.678 1.00 0.00 H new ATOM 0 HG SER A 662 11.381 -3.550 -1.913 1.00 0.00 H new ATOM 254 N CYS A 663 10.474 -0.344 1.086 1.00 0.00 N ATOM 255 CA CYS A 663 9.291 0.362 1.563 1.00 0.00 C ATOM 256 C CYS A 663 8.542 1.019 0.407 1.00 0.00 C ATOM 257 O CYS A 663 9.121 1.781 -0.368 1.00 0.00 O ATOM 258 CB CYS A 663 9.698 1.418 2.587 1.00 0.00 C ATOM 259 SG CYS A 663 8.351 1.992 3.644 1.00 0.00 S ATOM 0 H CYS A 663 11.358 0.061 1.394 1.00 0.00 H new ATOM 0 HA CYS A 663 8.625 -0.362 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.489 1.010 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.120 2.274 2.060 1.00 0.00 H new ATOM 0 HG CYS A 663 8.829 2.360 4.796 1.00 0.00 H new ATOM 264 N TRP A 664 7.254 0.716 0.296 1.00 0.00 N ATOM 265 CA TRP A 664 6.424 1.272 -0.767 1.00 0.00 C ATOM 266 C TRP A 664 6.332 2.796 -0.671 1.00 0.00 C ATOM 267 O TRP A 664 6.051 3.474 -1.659 1.00 0.00 O ATOM 268 CB TRP A 664 5.018 0.669 -0.713 1.00 0.00 C ATOM 269 CG TRP A 664 4.956 -0.748 -1.196 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.922 -1.703 -1.061 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.869 -1.371 -1.891 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.504 -2.881 -1.629 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.246 -2.704 -2.146 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.613 -0.933 -2.322 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.411 -3.600 -2.813 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.787 -1.823 -2.982 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.187 -3.141 -3.221 1.00 0.00 C ATOM 0 H TRP A 664 6.761 0.087 0.930 1.00 0.00 H new ATOM 0 HA TRP A 664 6.895 1.018 -1.717 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.653 0.711 0.313 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.346 1.280 -1.316 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.876 -1.554 -0.578 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.042 -3.747 -1.661 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.294 0.083 -2.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.718 -4.618 -3.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.815 -1.494 -3.319 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.517 -3.811 -3.738 1.00 0.00 H new ATOM 288 N ASN A 665 6.559 3.325 0.531 1.00 0.00 N ATOM 289 CA ASN A 665 6.489 4.767 0.764 1.00 0.00 C ATOM 290 C ASN A 665 7.881 5.400 0.795 1.00 0.00 C ATOM 291 O ASN A 665 8.202 6.255 -0.030 1.00 0.00 O ATOM 292 CB ASN A 665 5.755 5.044 2.083 1.00 0.00 C ATOM 293 CG ASN A 665 6.061 6.418 2.656 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.835 7.439 2.007 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.586 6.447 3.876 1.00 0.00 N ATOM 0 H ASN A 665 6.793 2.776 1.358 1.00 0.00 H new ATOM 0 HA ASN A 665 5.939 5.216 -0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.681 4.955 1.920 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.031 4.283 2.813 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.818 7.340 4.310 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.757 5.576 4.379 1.00 0.00 H new ATOM 302 N CYS A 666 8.696 4.984 1.760 1.00 0.00 N ATOM 303 CA CYS A 666 10.046 5.522 1.909 1.00 0.00 C ATOM 304 C CYS A 666 10.852 5.381 0.621 1.00 0.00 C ATOM 305 O CYS A 666 11.285 6.379 0.043 1.00 0.00 O ATOM 306 CB CYS A 666 10.775 4.829 3.062 1.00 0.00 C ATOM 307 SG CYS A 666 10.195 5.319 4.703 1.00 0.00 S ATOM 0 H CYS A 666 8.446 4.276 2.451 1.00 0.00 H new ATOM 0 HA CYS A 666 9.952 6.585 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.660 3.750 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.841 5.045 2.986 1.00 0.00 H new ATOM 0 HG CYS A 666 9.183 4.578 5.045 1.00 0.00 H new ATOM 312 N GLY A 667 11.058 4.145 0.174 1.00 0.00 N ATOM 313 CA GLY A 667 11.817 3.921 -1.042 1.00 0.00 C ATOM 314 C GLY A 667 13.238 3.469 -0.761 1.00 0.00 C ATOM 315 O GLY A 667 14.130 3.652 -1.590 1.00 0.00 O ATOM 0 H GLY A 667 10.715 3.300 0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.313 3.169 -1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.840 4.840 -1.627 1.00 0.00 H new ATOM 319 N ARG A 668 13.447 2.878 0.411 1.00 0.00 N ATOM 320 CA ARG A 668 14.768 2.398 0.801 1.00 0.00 C ATOM 321 C ARG A 668 14.711 0.932 1.217 1.00 0.00 C ATOM 322 O ARG A 668 15.307 0.070 0.571 1.00 0.00 O ATOM 323 CB ARG A 668 15.325 3.249 1.945 1.00 0.00 C ATOM 324 CG ARG A 668 16.634 3.943 1.604 1.00 0.00 C ATOM 325 CD ARG A 668 17.003 4.985 2.649 1.00 0.00 C ATOM 326 NE ARG A 668 18.416 4.916 3.016 1.00 0.00 N ATOM 327 CZ ARG A 668 18.995 5.731 3.892 1.00 0.00 C ATOM 328 NH1 ARG A 668 18.288 6.681 4.494 1.00 0.00 N ATOM 329 NH2 ARG A 668 20.285 5.600 4.169 1.00 0.00 N ATOM 0 H ARG A 668 12.719 2.720 1.107 1.00 0.00 H new ATOM 0 HA ARG A 668 15.431 2.485 -0.060 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.586 4.001 2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.476 2.615 2.819 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.431 3.203 1.530 1.00 0.00 H new ATOM 0 HG3 ARG A 668 16.550 4.420 0.627 1.00 0.00 H new ATOM 0 HD2 ARG A 668 16.776 5.980 2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.390 4.839 3.538 1.00 0.00 H new ATOM 0 HE ARG A 668 18.992 4.200 2.574 1.00 0.00 H new ATOM 0 HH11 ARG A 668 17.295 6.788 4.285 1.00 0.00 H new ATOM 0 HH12 ARG A 668 18.738 7.303 5.165 1.00 0.00 H new ATOM 0 HH21 ARG A 668 20.834 4.873 3.710 1.00 0.00 H new ATOM 0 HH22 ARG A 668 20.728 6.226 4.841 1.00 0.00 H new ATOM 343 N LYS A 669 13.988 0.655 2.298 1.00 0.00 N ATOM 344 CA LYS A 669 13.855 -0.708 2.796 1.00 0.00 C ATOM 345 C LYS A 669 12.622 -0.849 3.687 1.00 0.00 C ATOM 346 O LYS A 669 12.187 0.111 4.322 1.00 0.00 O ATOM 347 CB LYS A 669 15.114 -1.120 3.567 1.00 0.00 C ATOM 348 CG LYS A 669 15.211 -0.516 4.960 1.00 0.00 C ATOM 349 CD LYS A 669 14.475 -1.365 5.986 1.00 0.00 C ATOM 350 CE LYS A 669 15.443 -2.127 6.877 1.00 0.00 C ATOM 351 NZ LYS A 669 15.969 -3.348 6.209 1.00 0.00 N ATOM 0 H LYS A 669 13.487 1.355 2.844 1.00 0.00 H new ATOM 0 HA LYS A 669 13.733 -1.370 1.938 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.137 -2.207 3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.992 -0.826 2.992 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.259 -0.424 5.246 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.793 0.491 4.952 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.840 -0.726 6.600 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.819 -2.069 5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.274 -1.476 7.150 1.00 0.00 H new ATOM 0 HE3 LYS A 669 14.940 -2.408 7.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 16.625 -3.839 6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 15.179 -3.981 5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 16.471 -3.079 5.339 1.00 0.00 H new ATOM 365 N ALA A 670 12.067 -2.056 3.728 1.00 0.00 N ATOM 366 CA ALA A 670 10.887 -2.332 4.540 1.00 0.00 C ATOM 367 C ALA A 670 10.966 -3.718 5.172 1.00 0.00 C ATOM 368 O ALA A 670 11.470 -4.660 4.560 1.00 0.00 O ATOM 369 CB ALA A 670 9.627 -2.204 3.699 1.00 0.00 C ATOM 0 H ALA A 670 12.416 -2.860 3.207 1.00 0.00 H new ATOM 0 HA ALA A 670 10.850 -1.597 5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.754 -2.413 4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.556 -1.192 3.301 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.666 -2.916 2.875 1.00 0.00 H new ATOM 375 N SER A 671 10.472 -3.837 6.402 1.00 0.00 N ATOM 376 CA SER A 671 10.494 -5.108 7.120 1.00 0.00 C ATOM 377 C SER A 671 9.086 -5.573 7.490 1.00 0.00 C ATOM 378 O SER A 671 8.909 -6.672 8.016 1.00 0.00 O ATOM 379 CB SER A 671 11.348 -4.985 8.382 1.00 0.00 C ATOM 380 OG SER A 671 12.699 -5.320 8.121 1.00 0.00 O ATOM 0 H SER A 671 10.051 -3.067 6.923 1.00 0.00 H new ATOM 0 HA SER A 671 10.930 -5.854 6.456 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.291 -3.966 8.765 1.00 0.00 H new ATOM 0 HB3 SER A 671 10.952 -5.640 9.158 1.00 0.00 H new ATOM 0 HG SER A 671 13.223 -5.231 8.944 1.00 0.00 H new ATOM 386 N GLU A 672 8.085 -4.740 7.214 1.00 0.00 N ATOM 387 CA GLU A 672 6.702 -5.088 7.524 1.00 0.00 C ATOM 388 C GLU A 672 5.920 -5.353 6.242 1.00 0.00 C ATOM 389 O GLU A 672 6.303 -4.901 5.163 1.00 0.00 O ATOM 390 CB GLU A 672 6.022 -3.974 8.330 1.00 0.00 C ATOM 391 CG GLU A 672 6.953 -3.254 9.296 1.00 0.00 C ATOM 392 CD GLU A 672 7.152 -4.017 10.591 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.171 -4.169 11.347 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.290 -4.462 10.848 1.00 0.00 O ATOM 0 H GLU A 672 8.205 -3.825 6.779 1.00 0.00 H new ATOM 0 HA GLU A 672 6.712 -5.995 8.129 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.598 -3.246 7.639 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.191 -4.401 8.892 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.920 -3.100 8.817 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.547 -2.267 9.519 1.00 0.00 H new ATOM 401 N THR A 673 4.833 -6.104 6.368 1.00 0.00 N ATOM 402 CA THR A 673 4.008 -6.452 5.219 1.00 0.00 C ATOM 403 C THR A 673 2.524 -6.248 5.515 1.00 0.00 C ATOM 404 O THR A 673 2.046 -6.561 6.603 1.00 0.00 O ATOM 405 CB THR A 673 4.271 -7.904 4.803 1.00 0.00 C ATOM 406 OG1 THR A 673 5.613 -8.065 4.378 1.00 0.00 O ATOM 407 CG2 THR A 673 3.377 -8.383 3.678 1.00 0.00 C ATOM 0 H THR A 673 4.502 -6.484 7.255 1.00 0.00 H new ATOM 0 HA THR A 673 4.278 -5.788 4.398 1.00 0.00 H new ATOM 0 HB THR A 673 4.058 -8.499 5.691 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.764 -8.998 4.118 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.619 -9.418 3.436 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.334 -8.317 3.989 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.533 -7.759 2.798 1.00 0.00 H new ATOM 415 N CYS A 674 1.799 -5.721 4.537 1.00 0.00 N ATOM 416 CA CYS A 674 0.370 -5.483 4.690 1.00 0.00 C ATOM 417 C CYS A 674 -0.379 -6.811 4.779 1.00 0.00 C ATOM 418 O CYS A 674 -0.532 -7.516 3.784 1.00 0.00 O ATOM 419 CB CYS A 674 -0.152 -4.658 3.512 1.00 0.00 C ATOM 420 SG CYS A 674 -1.928 -4.333 3.555 1.00 0.00 S ATOM 0 H CYS A 674 2.177 -5.450 3.629 1.00 0.00 H new ATOM 0 HA CYS A 674 0.201 -4.926 5.612 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.378 -3.706 3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.087 -5.180 2.585 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.155 -3.113 3.168 1.00 0.00 H new ATOM 425 N SER A 675 -0.830 -7.152 5.984 1.00 0.00 N ATOM 426 CA SER A 675 -1.549 -8.404 6.212 1.00 0.00 C ATOM 427 C SER A 675 -2.915 -8.418 5.522 1.00 0.00 C ATOM 428 O SER A 675 -3.572 -9.458 5.463 1.00 0.00 O ATOM 429 CB SER A 675 -1.723 -8.647 7.711 1.00 0.00 C ATOM 430 OG SER A 675 -2.799 -7.883 8.230 1.00 0.00 O ATOM 0 H SER A 675 -0.710 -6.578 6.819 1.00 0.00 H new ATOM 0 HA SER A 675 -0.951 -9.205 5.777 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.904 -9.706 7.892 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.803 -8.387 8.234 1.00 0.00 H new ATOM 0 HG SER A 675 -2.475 -6.996 8.490 1.00 0.00 H new ATOM 436 N GLY A 676 -3.338 -7.270 5.002 1.00 0.00 N ATOM 437 CA GLY A 676 -4.623 -7.197 4.329 1.00 0.00 C ATOM 438 C GLY A 676 -4.571 -7.755 2.922 1.00 0.00 C ATOM 439 O GLY A 676 -5.436 -8.535 2.525 1.00 0.00 O ATOM 0 H GLY A 676 -2.818 -6.393 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.365 -7.747 4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.953 -6.159 4.293 1.00 0.00 H new ATOM 443 N CYS A 677 -3.554 -7.360 2.167 1.00 0.00 N ATOM 444 CA CYS A 677 -3.386 -7.830 0.798 1.00 0.00 C ATOM 445 C CYS A 677 -2.174 -8.754 0.678 1.00 0.00 C ATOM 446 O CYS A 677 -2.009 -9.448 -0.325 1.00 0.00 O ATOM 447 CB CYS A 677 -3.233 -6.642 -0.150 1.00 0.00 C ATOM 448 SG CYS A 677 -1.917 -5.497 0.314 1.00 0.00 S ATOM 0 H CYS A 677 -2.831 -6.713 2.481 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.275 -8.397 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.038 -7.015 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.177 -6.098 -0.190 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.024 -5.202 1.575 1.00 0.00 H new ATOM 453 N ASN A 678 -1.324 -8.752 1.706 1.00 0.00 N ATOM 454 CA ASN A 678 -0.126 -9.587 1.713 1.00 0.00 C ATOM 455 C ASN A 678 0.797 -9.227 0.552 1.00 0.00 C ATOM 456 O ASN A 678 1.610 -10.043 0.119 1.00 0.00 O ATOM 457 CB ASN A 678 -0.508 -11.067 1.634 1.00 0.00 C ATOM 458 CG ASN A 678 -1.672 -11.416 2.538 1.00 0.00 C ATOM 459 OD1 ASN A 678 -2.882 -11.354 1.993 1.00 0.00 O flip ATOM 460 ND2 ASN A 678 -1.488 -11.738 3.712 1.00 0.00 N flip ATOM 0 H ASN A 678 -1.444 -8.181 2.543 1.00 0.00 H new ATOM 0 HA ASN A 678 0.406 -9.405 2.647 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -0.764 -11.318 0.605 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.354 -11.676 1.906 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -0.541 -11.772 4.089 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -2.283 -11.970 4.308 1.00 0.00 H new ATOM 467 N THR A 679 0.655 -8.008 0.039 1.00 0.00 N ATOM 468 CA THR A 679 1.468 -7.556 -1.085 1.00 0.00 C ATOM 469 C THR A 679 2.272 -6.304 -0.742 1.00 0.00 C ATOM 470 O THR A 679 3.408 -6.140 -1.185 1.00 0.00 O ATOM 471 CB THR A 679 0.574 -7.281 -2.296 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.088 -8.464 -2.708 1.00 0.00 O ATOM 473 CG2 THR A 679 1.327 -6.736 -3.492 1.00 0.00 C ATOM 0 H THR A 679 -0.013 -7.318 0.383 1.00 0.00 H new ATOM 0 HA THR A 679 2.176 -8.351 -1.320 1.00 0.00 H new ATOM 0 HB THR A 679 -0.136 -6.524 -1.962 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.677 -8.777 -1.990 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.631 -6.565 -4.313 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.808 -5.796 -3.222 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.085 -7.455 -3.803 1.00 0.00 H new ATOM 481 N ALA A 680 1.663 -5.419 0.038 1.00 0.00 N ATOM 482 CA ALA A 680 2.309 -4.172 0.433 1.00 0.00 C ATOM 483 C ALA A 680 3.389 -4.397 1.483 1.00 0.00 C ATOM 484 O ALA A 680 3.340 -5.359 2.250 1.00 0.00 O ATOM 485 CB ALA A 680 1.271 -3.188 0.950 1.00 0.00 C ATOM 0 H ALA A 680 0.721 -5.542 0.410 1.00 0.00 H new ATOM 0 HA ALA A 680 2.794 -3.758 -0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.763 -2.260 1.242 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.543 -2.981 0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.762 -3.616 1.813 1.00 0.00 H new ATOM 491 N ARG A 681 4.359 -3.489 1.517 1.00 0.00 N ATOM 492 CA ARG A 681 5.452 -3.563 2.477 1.00 0.00 C ATOM 493 C ARG A 681 5.764 -2.179 3.037 1.00 0.00 C ATOM 494 O ARG A 681 5.724 -1.185 2.312 1.00 0.00 O ATOM 495 CB ARG A 681 6.700 -4.148 1.812 1.00 0.00 C ATOM 496 CG ARG A 681 6.551 -5.607 1.413 1.00 0.00 C ATOM 497 CD ARG A 681 7.137 -6.533 2.466 1.00 0.00 C ATOM 498 NE ARG A 681 8.552 -6.809 2.226 1.00 0.00 N ATOM 499 CZ ARG A 681 8.995 -7.768 1.415 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.140 -8.541 0.756 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.299 -7.954 1.261 1.00 0.00 N ATOM 0 H ARG A 681 4.409 -2.689 0.886 1.00 0.00 H new ATOM 0 HA ARG A 681 5.148 -4.213 3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.938 -3.560 0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.544 -4.051 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.496 -5.840 1.268 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.049 -5.777 0.459 1.00 0.00 H new ATOM 0 HD2 ARG A 681 7.018 -6.083 3.452 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.581 -7.471 2.474 1.00 0.00 H new ATOM 0 HE ARG A 681 9.242 -6.233 2.709 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.136 -8.403 0.869 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.487 -9.273 0.137 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.961 -7.363 1.763 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.640 -8.688 0.640 1.00 0.00 H new ATOM 515 N TYR A 682 6.075 -2.117 4.327 1.00 0.00 N ATOM 516 CA TYR A 682 6.394 -0.850 4.976 1.00 0.00 C ATOM 517 C TYR A 682 7.327 -1.072 6.161 1.00 0.00 C ATOM 518 O TYR A 682 7.281 -2.113 6.811 1.00 0.00 O ATOM 519 CB TYR A 682 5.113 -0.153 5.438 1.00 0.00 C ATOM 520 CG TYR A 682 4.230 0.306 4.299 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.524 1.465 3.591 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.105 -0.421 3.930 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.721 1.886 2.547 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.297 -0.006 2.888 1.00 0.00 C ATOM 525 CZ TYR A 682 2.609 1.148 2.200 1.00 0.00 C ATOM 526 OH TYR A 682 1.808 1.565 1.163 1.00 0.00 O ATOM 0 H TYR A 682 6.113 -2.928 4.944 1.00 0.00 H new ATOM 0 HA TYR A 682 6.901 -0.212 4.252 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.547 -0.834 6.074 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.379 0.708 6.051 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.393 2.046 3.860 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.858 -1.325 4.466 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.964 2.789 2.006 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.426 -0.582 2.614 1.00 0.00 H new ATOM 0 HH TYR A 682 1.068 0.933 1.047 1.00 0.00 H new ATOM 536 N CYS A 683 8.178 -0.091 6.437 1.00 0.00 N ATOM 537 CA CYS A 683 9.120 -0.195 7.543 1.00 0.00 C ATOM 538 C CYS A 683 8.546 0.418 8.821 1.00 0.00 C ATOM 539 O CYS A 683 9.028 0.133 9.918 1.00 0.00 O ATOM 540 CB CYS A 683 10.450 0.476 7.182 1.00 0.00 C ATOM 541 SG CYS A 683 10.377 2.277 7.070 1.00 0.00 S ATOM 0 H CYS A 683 8.235 0.782 5.912 1.00 0.00 H new ATOM 0 HA CYS A 683 9.300 -1.254 7.728 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.195 0.201 7.929 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.795 0.079 6.227 1.00 0.00 H new ATOM 0 HG CYS A 683 9.143 2.652 6.904 1.00 0.00 H new ATOM 546 N GLY A 684 7.520 1.259 8.683 1.00 0.00 N ATOM 547 CA GLY A 684 6.924 1.881 9.851 1.00 0.00 C ATOM 548 C GLY A 684 5.448 2.180 9.671 1.00 0.00 C ATOM 549 O GLY A 684 4.985 2.423 8.556 1.00 0.00 O ATOM 0 H GLY A 684 7.096 1.517 7.792 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.055 1.226 10.712 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.453 2.808 10.073 1.00 0.00 H new ATOM 553 N SER A 685 4.708 2.156 10.777 1.00 0.00 N ATOM 554 CA SER A 685 3.270 2.419 10.753 1.00 0.00 C ATOM 555 C SER A 685 2.947 3.703 9.992 1.00 0.00 C ATOM 556 O SER A 685 1.886 3.819 9.380 1.00 0.00 O ATOM 557 CB SER A 685 2.727 2.510 12.179 1.00 0.00 C ATOM 558 OG SER A 685 3.551 3.331 12.989 1.00 0.00 O ATOM 0 H SER A 685 5.082 1.956 11.705 1.00 0.00 H new ATOM 0 HA SER A 685 2.790 1.589 10.234 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.714 2.912 12.160 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.666 1.512 12.612 1.00 0.00 H new ATOM 0 HG SER A 685 3.180 3.374 13.895 1.00 0.00 H new ATOM 564 N PHE A 686 3.862 4.667 10.033 1.00 0.00 N ATOM 565 CA PHE A 686 3.654 5.935 9.341 1.00 0.00 C ATOM 566 C PHE A 686 3.799 5.755 7.833 1.00 0.00 C ATOM 567 O PHE A 686 3.098 6.401 7.053 1.00 0.00 O ATOM 568 CB PHE A 686 4.636 6.996 9.850 1.00 0.00 C ATOM 569 CG PHE A 686 6.076 6.695 9.546 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.804 5.833 10.353 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.706 7.280 8.460 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.131 5.561 10.081 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.033 7.013 8.183 1.00 0.00 C ATOM 574 CZ PHE A 686 8.746 6.151 8.994 1.00 0.00 C ATOM 0 H PHE A 686 4.748 4.596 10.534 1.00 0.00 H new ATOM 0 HA PHE A 686 2.640 6.275 9.551 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.376 7.958 9.408 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.517 7.098 10.929 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.328 5.369 11.204 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.153 7.953 7.822 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.687 4.888 10.717 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.512 7.477 7.334 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.783 5.939 8.778 1.00 0.00 H new ATOM 584 N CYS A 687 4.717 4.884 7.428 1.00 0.00 N ATOM 585 CA CYS A 687 4.957 4.634 6.012 1.00 0.00 C ATOM 586 C CYS A 687 3.729 4.035 5.335 1.00 0.00 C ATOM 587 O CYS A 687 3.374 4.422 4.222 1.00 0.00 O ATOM 588 CB CYS A 687 6.152 3.699 5.839 1.00 0.00 C ATOM 589 SG CYS A 687 7.627 4.233 6.733 1.00 0.00 S ATOM 0 H CYS A 687 5.306 4.340 8.059 1.00 0.00 H new ATOM 0 HA CYS A 687 5.172 5.591 5.537 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.874 2.701 6.178 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.390 3.620 4.778 1.00 0.00 H new ATOM 0 HG CYS A 687 7.318 5.206 7.538 1.00 0.00 H new ATOM 594 N GLN A 688 3.087 3.088 6.008 1.00 0.00 N ATOM 595 CA GLN A 688 1.906 2.441 5.456 1.00 0.00 C ATOM 596 C GLN A 688 0.763 3.442 5.288 1.00 0.00 C ATOM 597 O GLN A 688 0.016 3.380 4.312 1.00 0.00 O ATOM 598 CB GLN A 688 1.476 1.261 6.331 1.00 0.00 C ATOM 599 CG GLN A 688 0.936 1.651 7.697 1.00 0.00 C ATOM 600 CD GLN A 688 -0.442 1.080 7.958 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.290 1.728 8.571 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.673 -0.145 7.497 1.00 0.00 N ATOM 0 H GLN A 688 3.363 2.753 6.931 1.00 0.00 H new ATOM 0 HA GLN A 688 2.161 2.055 4.469 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.712 0.692 5.801 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.330 0.597 6.468 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.623 1.303 8.469 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.896 2.738 7.772 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.059 -0.647 6.994 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.582 -0.583 7.646 1.00 0.00 H new ATOM 611 N HIS A 689 0.632 4.364 6.238 1.00 0.00 N ATOM 612 CA HIS A 689 -0.418 5.376 6.189 1.00 0.00 C ATOM 613 C HIS A 689 -0.162 6.394 5.082 1.00 0.00 C ATOM 614 O HIS A 689 -1.094 6.863 4.430 1.00 0.00 O ATOM 615 CB HIS A 689 -0.527 6.091 7.537 1.00 0.00 C ATOM 616 CG HIS A 689 -1.505 5.452 8.470 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.186 4.286 8.373 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.885 6.018 9.669 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.957 4.170 9.503 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.757 5.226 10.269 1.00 0.00 N flip ATOM 0 H HIS A 689 1.242 4.431 7.053 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.358 4.868 5.971 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.455 6.111 8.010 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.821 7.127 7.368 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -2.136 3.618 7.604 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.527 6.960 10.057 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.620 3.348 9.729 1.00 0.00 H new ATOM 629 N LYS A 690 1.106 6.740 4.882 1.00 0.00 N ATOM 630 CA LYS A 690 1.482 7.714 3.861 1.00 0.00 C ATOM 631 C LYS A 690 1.000 7.281 2.480 1.00 0.00 C ATOM 632 O LYS A 690 0.331 8.036 1.774 1.00 0.00 O ATOM 633 CB LYS A 690 3.003 7.893 3.842 1.00 0.00 C ATOM 634 CG LYS A 690 3.459 9.252 3.334 1.00 0.00 C ATOM 635 CD LYS A 690 2.851 9.586 1.979 1.00 0.00 C ATOM 636 CE LYS A 690 3.207 8.546 0.925 1.00 0.00 C ATOM 637 NZ LYS A 690 4.016 9.132 -0.180 1.00 0.00 N ATOM 0 H LYS A 690 1.890 6.361 5.413 1.00 0.00 H new ATOM 0 HA LYS A 690 1.005 8.662 4.109 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.389 7.745 4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.442 7.116 3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.182 10.021 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.546 9.264 3.257 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.767 9.651 2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.202 10.566 1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.763 7.732 1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.293 8.115 0.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.238 8.393 -0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.475 9.892 -0.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.900 9.521 0.206 1.00 0.00 H new ATOM 651 N ASP A 691 1.341 6.054 2.107 1.00 0.00 N ATOM 652 CA ASP A 691 0.939 5.513 0.814 1.00 0.00 C ATOM 653 C ASP A 691 -0.461 4.906 0.883 1.00 0.00 C ATOM 654 O ASP A 691 -1.042 4.553 -0.144 1.00 0.00 O ATOM 655 CB ASP A 691 1.941 4.457 0.347 1.00 0.00 C ATOM 656 CG ASP A 691 3.065 5.051 -0.479 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.722 5.997 0.006 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.289 4.570 -1.610 1.00 0.00 O ATOM 0 H ASP A 691 1.894 5.416 2.679 1.00 0.00 H new ATOM 0 HA ASP A 691 0.922 6.334 0.097 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.361 3.950 1.215 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.421 3.702 -0.242 1.00 0.00 H new ATOM 663 N TRP A 692 -0.997 4.773 2.095 1.00 0.00 N ATOM 664 CA TRP A 692 -2.323 4.195 2.293 1.00 0.00 C ATOM 665 C TRP A 692 -3.344 4.760 1.308 1.00 0.00 C ATOM 666 O TRP A 692 -4.140 4.012 0.739 1.00 0.00 O ATOM 667 CB TRP A 692 -2.798 4.429 3.729 1.00 0.00 C ATOM 668 CG TRP A 692 -4.146 3.841 4.016 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.169 4.429 4.701 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.618 2.545 3.624 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.249 3.581 4.758 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.935 2.420 4.103 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.056 1.480 2.912 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.699 1.274 3.893 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.815 0.344 2.704 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.124 0.248 3.193 1.00 0.00 C ATOM 0 H TRP A 692 -0.531 5.059 2.956 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.241 3.124 2.109 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.070 4.002 4.418 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.829 5.501 3.923 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.135 5.417 5.135 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.139 3.783 5.214 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.047 1.544 2.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.709 1.198 4.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.392 -0.484 2.155 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.691 -0.654 3.014 1.00 0.00 H new ATOM 687 N GLU A 693 -3.336 6.078 1.116 1.00 0.00 N ATOM 688 CA GLU A 693 -4.280 6.724 0.211 1.00 0.00 C ATOM 689 C GLU A 693 -4.258 6.079 -1.175 1.00 0.00 C ATOM 690 O GLU A 693 -5.306 5.846 -1.775 1.00 0.00 O ATOM 691 CB GLU A 693 -3.981 8.227 0.108 1.00 0.00 C ATOM 692 CG GLU A 693 -3.344 8.654 -1.208 1.00 0.00 C ATOM 693 CD GLU A 693 -2.961 10.121 -1.222 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.831 10.960 -1.534 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.788 10.431 -0.921 1.00 0.00 O ATOM 0 H GLU A 693 -2.687 6.717 1.575 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.280 6.591 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.910 8.780 0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.319 8.510 0.927 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.456 8.049 -1.391 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.038 8.456 -2.025 1.00 0.00 H new ATOM 702 N LYS A 694 -3.063 5.792 -1.677 1.00 0.00 N ATOM 703 CA LYS A 694 -2.923 5.176 -2.988 1.00 0.00 C ATOM 704 C LYS A 694 -2.997 3.654 -2.897 1.00 0.00 C ATOM 705 O LYS A 694 -3.657 3.005 -3.708 1.00 0.00 O ATOM 706 CB LYS A 694 -1.603 5.600 -3.637 1.00 0.00 C ATOM 707 CG LYS A 694 -0.376 5.260 -2.807 1.00 0.00 C ATOM 708 CD LYS A 694 0.904 5.666 -3.518 1.00 0.00 C ATOM 709 CE LYS A 694 1.240 7.126 -3.264 1.00 0.00 C ATOM 710 NZ LYS A 694 2.678 7.418 -3.517 1.00 0.00 N ATOM 0 H LYS A 694 -2.181 5.975 -1.198 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.752 5.519 -3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -1.516 5.119 -4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.624 6.675 -3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -0.435 5.766 -1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -0.357 4.189 -2.604 1.00 0.00 H new ATOM 0 HD2 LYS A 694 1.726 5.037 -3.177 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.796 5.497 -4.589 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.624 7.757 -3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 694 0.994 7.381 -2.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.866 8.424 -3.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 3.266 6.835 -2.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.908 7.199 -4.507 1.00 0.00 H new ATOM 724 N HIS A 695 -2.293 3.087 -1.922 1.00 0.00 N ATOM 725 CA HIS A 695 -2.255 1.639 -1.747 1.00 0.00 C ATOM 726 C HIS A 695 -3.635 1.045 -1.466 1.00 0.00 C ATOM 727 O HIS A 695 -3.955 -0.036 -1.958 1.00 0.00 O ATOM 728 CB HIS A 695 -1.296 1.266 -0.617 1.00 0.00 C ATOM 729 CG HIS A 695 -1.265 -0.204 -0.341 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.989 -1.155 -1.296 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.508 -0.884 0.807 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.074 -2.357 -0.716 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.387 -2.249 0.563 1.00 0.00 N ATOM 0 H HIS A 695 -1.741 3.608 -1.241 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.902 1.218 -2.688 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.292 1.604 -0.873 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.588 1.795 0.290 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.756 -0.438 1.759 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.908 -3.294 -1.227 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.514 -3.008 1.232 1.00 0.00 H new ATOM 741 N HIS A 696 -4.441 1.724 -0.659 1.00 0.00 N ATOM 742 CA HIS A 696 -5.765 1.223 -0.305 1.00 0.00 C ATOM 743 C HIS A 696 -6.610 0.902 -1.532 1.00 0.00 C ATOM 744 O HIS A 696 -7.451 0.005 -1.482 1.00 0.00 O ATOM 745 CB HIS A 696 -6.503 2.169 0.651 1.00 0.00 C ATOM 746 CG HIS A 696 -6.980 3.452 0.051 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.739 4.729 0.419 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.844 3.522 -1.021 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.453 5.541 -0.423 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.112 4.791 -1.281 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.202 2.622 -0.237 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.605 0.285 0.226 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.362 1.641 1.065 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.841 2.403 1.485 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.136 5.033 1.183 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.239 2.675 -1.562 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.472 6.620 -0.388 1.00 0.00 H new ATOM 759 N HIS A 697 -6.382 1.599 -2.645 1.00 0.00 N ATOM 760 CA HIS A 697 -7.134 1.318 -3.864 1.00 0.00 C ATOM 761 C HIS A 697 -6.902 -0.126 -4.311 1.00 0.00 C ATOM 762 O HIS A 697 -7.776 -0.743 -4.920 1.00 0.00 O ATOM 763 CB HIS A 697 -6.713 2.254 -5.003 1.00 0.00 C ATOM 764 CG HIS A 697 -6.707 3.710 -4.656 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.711 4.627 -4.718 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.822 4.390 -4.215 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.238 5.830 -4.320 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.512 5.661 -4.023 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.695 2.349 -2.727 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.189 1.476 -3.640 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.714 1.971 -5.335 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.385 2.100 -5.847 1.00 0.00 H new ATOM 0 HD1 HIS A 697 -4.748 4.455 -5.007 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.796 3.953 -4.052 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.698 6.763 -4.260 1.00 0.00 H new ATOM 777 N ILE A 698 -5.707 -0.648 -4.033 1.00 0.00 N ATOM 778 CA ILE A 698 -5.352 -2.008 -4.437 1.00 0.00 C ATOM 779 C ILE A 698 -5.347 -2.997 -3.273 1.00 0.00 C ATOM 780 O ILE A 698 -5.113 -4.187 -3.477 1.00 0.00 O ATOM 781 CB ILE A 698 -3.966 -2.046 -5.108 1.00 0.00 C ATOM 782 CG1 ILE A 698 -2.877 -1.619 -4.122 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.945 -1.158 -6.339 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.602 -2.419 -4.259 1.00 0.00 C ATOM 0 H ILE A 698 -4.971 -0.151 -3.531 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.126 -2.310 -5.143 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.765 -3.071 -5.419 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -2.653 -0.563 -4.273 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.256 -1.723 -3.105 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.958 -1.198 -6.799 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.692 -1.507 -7.052 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.170 -0.131 -6.051 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -0.871 -2.066 -3.531 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.813 -3.473 -4.079 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.201 -2.295 -5.265 1.00 0.00 H new ATOM 796 N CYS A 699 -5.583 -2.518 -2.056 1.00 0.00 N ATOM 797 CA CYS A 699 -5.576 -3.393 -0.889 1.00 0.00 C ATOM 798 C CYS A 699 -6.698 -4.422 -0.960 1.00 0.00 C ATOM 799 O CYS A 699 -7.853 -4.122 -0.661 1.00 0.00 O ATOM 800 CB CYS A 699 -5.697 -2.573 0.395 1.00 0.00 C ATOM 801 SG CYS A 699 -4.878 -3.324 1.822 1.00 0.00 S ATOM 0 H CYS A 699 -5.780 -1.538 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.626 -3.927 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.273 -1.583 0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.753 -2.432 0.627 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.888 -4.062 1.415 1.00 0.00 H new