USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 494 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 Single : A 7 LYS NZ :NH3+ -154:sc= -0.0517 (180deg=-0.0941) USER MOD Single : A 10 SER OG : rot 43:sc= 0.215 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0371 X(o=-0.037,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.631 K(o=-0.63,f=-1.4!) USER MOD Single : A 63 LYS NZ :NH3+ 163:sc= -0.0541 (180deg=-0.395) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.871 K(o=-0.87,f=-0.046) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 80:sc= 1.26 USER MOD Single : A 76 THR OG1 : rot 45:sc= 0.321 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 8.455 -3.356 -6.048 1.00 52.22 N ATOM 42 CA CYS A 4 8.844 -4.466 -6.910 1.00 21.31 C ATOM 43 C CYS A 4 10.352 -4.692 -6.859 1.00 74.32 C ATOM 44 O CYS A 4 11.087 -3.911 -6.253 1.00 44.11 O ATOM 45 CB CYS A 4 8.406 -4.196 -8.351 1.00 51.15 C ATOM 46 SG CYS A 4 9.191 -2.736 -9.106 1.00 11.12 S ATOM 0 HA CYS A 4 8.347 -5.366 -6.548 1.00 21.31 H new ATOM 0 HB2 CYS A 4 8.633 -5.072 -8.959 1.00 51.15 H new ATOM 0 HB3 CYS A 4 7.324 -4.065 -8.372 1.00 51.15 H new ATOM 51 N ILE A 5 10.806 -5.765 -7.499 1.00 31.52 N ATOM 52 CA ILE A 5 12.225 -6.093 -7.527 1.00 72.10 C ATOM 53 C ILE A 5 13.016 -5.045 -8.304 1.00 53.01 C ATOM 54 O ILE A 5 12.561 -4.546 -9.333 1.00 4.05 O ATOM 55 CB ILE A 5 12.471 -7.477 -8.158 1.00 12.53 C ATOM 56 CG1 ILE A 5 11.735 -8.559 -7.367 1.00 62.43 C ATOM 57 CG2 ILE A 5 13.961 -7.775 -8.217 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.460 -9.812 -8.169 1.00 31.22 C ATOM 0 H ILE A 5 10.211 -6.421 -8.005 1.00 31.52 H new ATOM 0 HA ILE A 5 12.566 -6.109 -6.492 1.00 72.10 H new ATOM 0 HB ILE A 5 12.082 -7.471 -9.176 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.326 -8.821 -6.489 1.00 62.43 H new ATOM 0 HG13 ILE A 5 10.790 -8.154 -7.005 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.118 -8.756 -8.665 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.460 -7.016 -8.820 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.374 -7.766 -7.208 1.00 31.52 H new ATOM 0 HD11 ILE A 5 10.936 -10.536 -7.545 1.00 31.22 H new ATOM 0 HD12 ILE A 5 10.843 -9.563 -9.032 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.403 -10.241 -8.508 1.00 31.22 H new ATOM 70 N ARG A 6 14.203 -4.719 -7.806 1.00 34.14 N ATOM 71 CA ARG A 6 15.059 -3.731 -8.452 1.00 41.52 C ATOM 72 C ARG A 6 15.775 -4.337 -9.656 1.00 31.32 C ATOM 73 O ARG A 6 16.191 -5.495 -9.626 1.00 14.52 O ATOM 74 CB ARG A 6 16.083 -3.183 -7.458 1.00 30.43 C ATOM 75 CG ARG A 6 15.458 -2.490 -6.258 1.00 22.22 C ATOM 76 CD ARG A 6 15.495 -3.376 -5.023 1.00 30.33 C ATOM 77 NE ARG A 6 16.720 -3.188 -4.251 1.00 51.53 N ATOM 78 CZ ARG A 6 16.861 -3.578 -2.988 1.00 44.12 C ATOM 79 NH1 ARG A 6 15.857 -4.175 -2.359 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 18.007 -3.371 -2.353 1.00 11.21 N ATOM 0 H ARG A 6 14.595 -5.125 -6.956 1.00 34.14 H new ATOM 0 HA ARG A 6 14.428 -2.913 -8.800 1.00 41.52 H new ATOM 0 HB2 ARG A 6 16.711 -4.002 -7.107 1.00 30.43 H new ATOM 0 HB3 ARG A 6 16.736 -2.479 -7.974 1.00 30.43 H new ATOM 0 HG2 ARG A 6 15.989 -1.560 -6.056 1.00 22.22 H new ATOM 0 HG3 ARG A 6 14.426 -2.225 -6.486 1.00 22.22 H new ATOM 0 HD2 ARG A 6 14.633 -3.157 -4.394 1.00 30.33 H new ATOM 0 HD3 ARG A 6 15.413 -4.420 -5.324 1.00 30.33 H new ATOM 0 HE ARG A 6 17.511 -2.732 -4.706 1.00 51.53 H new ATOM 0 HH11 ARG A 6 14.974 -4.336 -2.845 1.00 51.33 H new ATOM 0 HH12 ARG A 6 15.968 -4.473 -1.390 1.00 51.33 H new ATOM 0 HH21 ARG A 6 18.781 -2.912 -2.834 1.00 11.21 H new ATOM 0 HH22 ARG A 6 18.114 -3.671 -1.384 1.00 11.21 H new ATOM 94 N LYS A 7 15.915 -3.546 -10.715 1.00 12.45 N ATOM 95 CA LYS A 7 16.582 -4.003 -11.928 1.00 74.33 C ATOM 96 C LYS A 7 17.962 -4.568 -11.611 1.00 3.13 C ATOM 97 O LYS A 7 18.696 -4.016 -10.792 1.00 45.21 O ATOM 98 CB LYS A 7 16.708 -2.853 -12.929 1.00 25.23 C ATOM 99 CG LYS A 7 17.027 -3.308 -14.342 1.00 71.33 C ATOM 100 CD LYS A 7 16.224 -2.531 -15.373 1.00 42.04 C ATOM 101 CE LYS A 7 16.860 -1.182 -15.673 1.00 22.14 C ATOM 102 NZ LYS A 7 16.605 -0.749 -17.075 1.00 43.20 N1+ ATOM 0 H LYS A 7 15.575 -2.585 -10.757 1.00 12.45 H new ATOM 0 HA LYS A 7 15.977 -4.796 -12.368 1.00 74.33 H new ATOM 0 HB2 LYS A 7 15.776 -2.288 -12.940 1.00 25.23 H new ATOM 0 HB3 LYS A 7 17.489 -2.172 -12.591 1.00 25.23 H new ATOM 0 HG2 LYS A 7 18.092 -3.178 -14.535 1.00 71.33 H new ATOM 0 HG3 LYS A 7 16.813 -4.372 -14.440 1.00 71.33 H new ATOM 0 HD2 LYS A 7 16.151 -3.112 -16.292 1.00 42.04 H new ATOM 0 HD3 LYS A 7 15.208 -2.382 -15.008 1.00 42.04 H new ATOM 0 HE2 LYS A 7 16.467 -0.434 -14.985 1.00 22.14 H new ATOM 0 HE3 LYS A 7 17.935 -1.241 -15.501 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 17.363 -0.107 -17.383 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 16.583 -1.582 -17.697 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 15.691 -0.255 -17.125 1.00 43.20 H new ATOM 116 N TRP A 8 18.310 -5.670 -12.266 1.00 12.14 N ATOM 117 CA TRP A 8 19.604 -6.309 -12.054 1.00 60.14 C ATOM 118 C TRP A 8 19.786 -6.698 -10.591 1.00 43.13 C ATOM 119 O TRP A 8 20.792 -6.356 -9.968 1.00 71.13 O ATOM 120 CB TRP A 8 20.734 -5.374 -12.490 1.00 3.43 C ATOM 121 CG TRP A 8 20.788 -5.159 -13.972 1.00 52.22 C ATOM 122 CD1 TRP A 8 20.527 -3.998 -14.642 1.00 3.11 C ATOM 123 CD2 TRP A 8 21.122 -6.132 -14.968 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.678 -4.190 -15.994 1.00 62.13 N ATOM 125 CE2 TRP A 8 21.043 -5.490 -16.220 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.480 -7.482 -14.925 1.00 2.53 C ATOM 127 CZ2 TRP A 8 21.310 -6.155 -17.414 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.744 -8.139 -16.111 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.659 -7.475 -17.342 1.00 64.05 C ATOM 0 H TRP A 8 17.714 -6.140 -12.948 1.00 12.14 H new ATOM 0 HA TRP A 8 19.637 -7.216 -12.658 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.611 -4.411 -11.995 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.686 -5.785 -12.155 1.00 3.43 H new ATOM 0 HD1 TRP A 8 20.243 -3.065 -14.177 1.00 3.11 H new ATOM 0 HE1 TRP A 8 20.540 -3.479 -16.713 1.00 62.13 H new ATOM 0 HE3 TRP A 8 21.549 -8.002 -13.981 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 21.244 -5.646 -18.364 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 22.021 -9.183 -16.089 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.873 -8.016 -18.252 1.00 64.05 H new ATOM 140 N LEU A 9 18.808 -7.414 -10.048 1.00 24.33 N ATOM 141 CA LEU A 9 18.860 -7.851 -8.657 1.00 13.42 C ATOM 142 C LEU A 9 18.859 -9.374 -8.564 1.00 32.14 C ATOM 143 O LEU A 9 19.878 -9.987 -8.248 1.00 32.51 O ATOM 144 CB LEU A 9 17.675 -7.280 -7.878 1.00 64.42 C ATOM 145 CG LEU A 9 17.605 -7.652 -6.396 1.00 13.01 C ATOM 146 CD1 LEU A 9 18.923 -7.341 -5.705 1.00 21.52 C ATOM 147 CD2 LEU A 9 16.459 -6.917 -5.717 1.00 2.10 C ATOM 0 H LEU A 9 17.969 -7.705 -10.550 1.00 24.33 H new ATOM 0 HA LEU A 9 19.787 -7.480 -8.220 1.00 13.42 H new ATOM 0 HB2 LEU A 9 17.702 -6.193 -7.959 1.00 64.42 H new ATOM 0 HB3 LEU A 9 16.755 -7.612 -8.359 1.00 64.42 H new ATOM 0 HG LEU A 9 17.421 -8.724 -6.318 1.00 13.01 H new ATOM 0 HD11 LEU A 9 18.854 -7.612 -4.652 1.00 21.52 H new ATOM 0 HD12 LEU A 9 19.724 -7.912 -6.175 1.00 21.52 H new ATOM 0 HD13 LEU A 9 19.137 -6.276 -5.792 1.00 21.52 H new ATOM 0 HD21 LEU A 9 16.423 -7.193 -4.663 1.00 2.10 H new ATOM 0 HD22 LEU A 9 16.613 -5.842 -5.805 1.00 2.10 H new ATOM 0 HD23 LEU A 9 15.518 -7.189 -6.195 1.00 2.10 H new ATOM 159 N SER A 10 17.709 -9.977 -8.843 1.00 45.25 N ATOM 160 CA SER A 10 17.573 -11.429 -8.790 1.00 64.14 C ATOM 161 C SER A 10 16.178 -11.860 -9.228 1.00 64.00 C ATOM 162 O SER A 10 15.177 -11.481 -8.619 1.00 53.42 O ATOM 163 CB SER A 10 17.855 -11.935 -7.374 1.00 54.12 C ATOM 164 OG SER A 10 17.062 -11.251 -6.419 1.00 65.41 O ATOM 0 H SER A 10 16.857 -9.483 -9.108 1.00 45.25 H new ATOM 0 HA SER A 10 18.300 -11.864 -9.476 1.00 64.14 H new ATOM 0 HB2 SER A 10 17.652 -13.005 -7.320 1.00 54.12 H new ATOM 0 HB3 SER A 10 18.911 -11.798 -7.139 1.00 54.12 H new ATOM 0 HG SER A 10 16.145 -11.167 -6.755 1.00 65.41 H new ATOM 170 N CYS A 11 16.119 -12.657 -10.290 1.00 71.34 N ATOM 171 CA CYS A 11 14.848 -13.143 -10.813 1.00 40.34 C ATOM 172 C CYS A 11 14.570 -14.565 -10.335 1.00 4.42 C ATOM 173 O CYS A 11 13.465 -15.083 -10.501 1.00 25.34 O ATOM 174 CB CYS A 11 14.851 -13.099 -12.342 1.00 32.52 C ATOM 175 SG CYS A 11 13.225 -13.422 -13.100 1.00 22.00 S ATOM 0 H CYS A 11 16.938 -12.980 -10.805 1.00 71.34 H new ATOM 0 HA CYS A 11 14.058 -12.492 -10.439 1.00 40.34 H new ATOM 0 HB2 CYS A 11 15.202 -12.119 -12.666 1.00 32.52 H new ATOM 0 HB3 CYS A 11 15.566 -13.833 -12.714 1.00 32.52 H new ATOM 180 N VAL A 12 15.580 -15.191 -9.739 1.00 1.33 N ATOM 181 CA VAL A 12 15.445 -16.553 -9.236 1.00 2.34 C ATOM 182 C VAL A 12 14.205 -16.694 -8.360 1.00 65.54 C ATOM 183 O VAL A 12 13.592 -17.761 -8.303 1.00 52.14 O ATOM 184 CB VAL A 12 16.684 -16.976 -8.424 1.00 70.43 C ATOM 185 CG1 VAL A 12 16.536 -18.408 -7.931 1.00 73.24 C ATOM 186 CG2 VAL A 12 17.946 -16.819 -9.259 1.00 54.01 C ATOM 0 H VAL A 12 16.501 -14.777 -9.593 1.00 1.33 H new ATOM 0 HA VAL A 12 15.349 -17.204 -10.105 1.00 2.34 H new ATOM 0 HB VAL A 12 16.767 -16.324 -7.554 1.00 70.43 H new ATOM 0 HG11 VAL A 12 17.421 -18.689 -7.360 1.00 73.24 H new ATOM 0 HG12 VAL A 12 15.654 -18.485 -7.295 1.00 73.24 H new ATOM 0 HG13 VAL A 12 16.427 -19.077 -8.784 1.00 73.24 H new ATOM 0 HG21 VAL A 12 18.812 -17.122 -8.670 1.00 54.01 H new ATOM 0 HG22 VAL A 12 17.874 -17.446 -10.148 1.00 54.01 H new ATOM 0 HG23 VAL A 12 18.057 -15.777 -9.558 1.00 54.01 H new ATOM 196 N ASP A 13 13.841 -15.613 -7.681 1.00 50.12 N ATOM 197 CA ASP A 13 12.672 -15.615 -6.808 1.00 21.44 C ATOM 198 C ASP A 13 11.751 -14.443 -7.131 1.00 13.52 C ATOM 199 O ASP A 13 12.209 -13.321 -7.348 1.00 20.24 O ATOM 200 CB ASP A 13 13.104 -15.552 -5.343 1.00 4.14 C ATOM 201 CG ASP A 13 12.048 -16.104 -4.404 1.00 12.14 C ATOM 202 OD1 ASP A 13 11.536 -17.212 -4.671 1.00 63.11 O ATOM 203 OD2 ASP A 13 11.733 -15.427 -3.403 1.00 51.22 O1- ATOM 0 H ASP A 13 14.338 -14.723 -7.718 1.00 50.12 H new ATOM 0 HA ASP A 13 12.124 -16.542 -6.977 1.00 21.44 H new ATOM 0 HB2 ASP A 13 14.029 -16.114 -5.215 1.00 4.14 H new ATOM 0 HB3 ASP A 13 13.320 -14.518 -5.075 1.00 4.14 H new ATOM 208 N ARG A 14 10.449 -14.711 -7.161 1.00 34.15 N ATOM 209 CA ARG A 14 9.464 -13.679 -7.460 1.00 11.34 C ATOM 210 C ARG A 14 9.649 -13.144 -8.878 1.00 1.34 C ATOM 211 O ARG A 14 9.723 -11.934 -9.092 1.00 5.14 O ATOM 212 CB ARG A 14 9.573 -12.533 -6.453 1.00 44.02 C ATOM 213 CG ARG A 14 8.403 -11.564 -6.504 1.00 11.43 C ATOM 214 CD ARG A 14 8.197 -10.867 -5.168 1.00 33.34 C ATOM 215 NE ARG A 14 7.443 -11.694 -4.230 1.00 31.23 N ATOM 216 CZ ARG A 14 6.983 -11.252 -3.064 1.00 33.30 C ATOM 217 NH1 ARG A 14 7.200 -9.997 -2.697 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 6.305 -12.065 -2.266 1.00 13.11 N ATOM 0 H ARG A 14 10.053 -15.634 -6.982 1.00 34.15 H new ATOM 0 HA ARG A 14 8.473 -14.126 -7.386 1.00 11.34 H new ATOM 0 HB2 ARG A 14 9.646 -12.949 -5.448 1.00 44.02 H new ATOM 0 HB3 ARG A 14 10.496 -11.984 -6.638 1.00 44.02 H new ATOM 0 HG2 ARG A 14 8.580 -10.820 -7.280 1.00 11.43 H new ATOM 0 HG3 ARG A 14 7.496 -12.102 -6.779 1.00 11.43 H new ATOM 0 HD2 ARG A 14 9.166 -10.619 -4.735 1.00 33.34 H new ATOM 0 HD3 ARG A 14 7.669 -9.927 -5.327 1.00 33.34 H new ATOM 0 HE ARG A 14 7.259 -12.665 -4.484 1.00 31.23 H new ATOM 0 HH11 ARG A 14 7.721 -9.369 -3.310 1.00 64.12 H new ATOM 0 HH12 ARG A 14 6.846 -9.659 -1.802 1.00 64.12 H new ATOM 0 HH21 ARG A 14 6.136 -13.031 -2.547 1.00 13.11 H new ATOM 0 HH22 ARG A 14 5.953 -11.725 -1.371 1.00 13.11 H new ATOM 232 N LYS A 15 9.722 -14.055 -9.843 1.00 52.10 N ATOM 233 CA LYS A 15 9.897 -13.677 -11.240 1.00 21.15 C ATOM 234 C LYS A 15 8.606 -13.103 -11.815 1.00 23.41 C ATOM 235 O LYS A 15 8.618 -12.437 -12.849 1.00 3.31 O ATOM 236 CB LYS A 15 10.342 -14.886 -12.065 1.00 22.05 C ATOM 237 CG LYS A 15 9.385 -16.063 -11.984 1.00 60.24 C ATOM 238 CD LYS A 15 9.907 -17.144 -11.053 1.00 23.34 C ATOM 239 CE LYS A 15 9.479 -18.530 -11.512 1.00 43.34 C ATOM 240 NZ LYS A 15 10.086 -19.603 -10.677 1.00 34.55 N1+ ATOM 0 H LYS A 15 9.663 -15.061 -9.683 1.00 52.10 H new ATOM 0 HA LYS A 15 10.668 -12.908 -11.288 1.00 21.15 H new ATOM 0 HB2 LYS A 15 10.447 -14.585 -13.107 1.00 22.05 H new ATOM 0 HB3 LYS A 15 11.327 -15.205 -11.724 1.00 22.05 H new ATOM 0 HG2 LYS A 15 8.412 -15.718 -11.633 1.00 60.24 H new ATOM 0 HG3 LYS A 15 9.235 -16.480 -12.980 1.00 60.24 H new ATOM 0 HD2 LYS A 15 10.995 -17.094 -11.010 1.00 23.34 H new ATOM 0 HD3 LYS A 15 9.539 -16.964 -10.043 1.00 23.34 H new ATOM 0 HE2 LYS A 15 8.393 -18.607 -11.469 1.00 43.34 H new ATOM 0 HE3 LYS A 15 9.768 -18.673 -12.553 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 9.770 -20.532 -11.022 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 11.123 -19.546 -10.738 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 9.790 -19.482 -9.687 1.00 34.55 H new ATOM 254 N ASN A 16 7.494 -13.365 -11.136 1.00 74.22 N ATOM 255 CA ASN A 16 6.194 -12.873 -11.579 1.00 2.32 C ATOM 256 C ASN A 16 5.933 -11.469 -11.044 1.00 61.22 C ATOM 257 O ASN A 16 4.930 -10.840 -11.384 1.00 13.45 O ATOM 258 CB ASN A 16 5.084 -13.821 -11.119 1.00 35.24 C ATOM 259 CG ASN A 16 3.836 -13.706 -11.974 1.00 64.51 C ATOM 260 OD1 ASN A 16 2.775 -13.307 -11.493 1.00 50.32 O ATOM 261 ND2 ASN A 16 3.958 -14.056 -13.249 1.00 31.22 N ATOM 0 H ASN A 16 7.467 -13.915 -10.277 1.00 74.22 H new ATOM 0 HA ASN A 16 6.200 -12.832 -12.668 1.00 2.32 H new ATOM 0 HB2 ASN A 16 5.450 -14.847 -11.151 1.00 35.24 H new ATOM 0 HB3 ASN A 16 4.832 -13.604 -10.081 1.00 35.24 H new ATOM 0 HD21 ASN A 16 3.153 -14.000 -13.873 1.00 31.22 H new ATOM 0 HD22 ASN A 16 4.857 -14.381 -13.605 1.00 31.22 H new ATOM 268 N ASP A 17 6.842 -10.981 -10.206 1.00 63.14 N ATOM 269 CA ASP A 17 6.711 -9.650 -9.626 1.00 4.05 C ATOM 270 C ASP A 17 8.001 -8.853 -9.799 1.00 14.43 C ATOM 271 O ASP A 17 8.345 -8.018 -8.962 1.00 10.22 O ATOM 272 CB ASP A 17 6.355 -9.751 -8.142 1.00 62.44 C ATOM 273 CG ASP A 17 5.102 -8.971 -7.794 1.00 12.13 C ATOM 274 OD1 ASP A 17 5.176 -7.727 -7.725 1.00 23.40 O1- ATOM 275 OD2 ASP A 17 4.046 -9.607 -7.591 1.00 64.23 O ATOM 0 H ASP A 17 7.677 -11.488 -9.914 1.00 63.14 H new ATOM 0 HA ASP A 17 5.910 -9.129 -10.150 1.00 4.05 H new ATOM 0 HB2 ASP A 17 6.213 -10.798 -7.876 1.00 62.44 H new ATOM 0 HB3 ASP A 17 7.188 -9.380 -7.545 1.00 62.44 H new ATOM 280 N CYS A 18 8.711 -9.116 -10.891 1.00 22.14 N ATOM 281 CA CYS A 18 9.963 -8.426 -11.175 1.00 12.03 C ATOM 282 C CYS A 18 9.784 -6.914 -11.075 1.00 12.24 C ATOM 283 O CYS A 18 10.289 -6.277 -10.149 1.00 15.22 O ATOM 284 CB CYS A 18 10.471 -8.799 -12.569 1.00 65.22 C ATOM 285 SG CYS A 18 11.437 -10.343 -12.619 1.00 64.10 S ATOM 0 H CYS A 18 8.440 -9.803 -11.594 1.00 22.14 H new ATOM 0 HA CYS A 18 10.698 -8.738 -10.433 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.618 -8.894 -13.241 1.00 65.22 H new ATOM 0 HB3 CYS A 18 11.088 -7.985 -12.949 1.00 65.22 H new ATOM 290 N CYS A 19 9.062 -6.343 -12.034 1.00 52.34 N ATOM 291 CA CYS A 19 8.816 -4.907 -12.055 1.00 50.21 C ATOM 292 C CYS A 19 7.973 -4.517 -13.266 1.00 44.05 C ATOM 293 O CYS A 19 7.436 -5.378 -13.962 1.00 61.25 O ATOM 294 CB CYS A 19 10.141 -4.141 -12.075 1.00 45.44 C ATOM 295 SG CYS A 19 10.206 -2.737 -10.916 1.00 3.21 S ATOM 0 H CYS A 19 8.637 -6.854 -12.807 1.00 52.34 H new ATOM 0 HA CYS A 19 8.266 -4.645 -11.151 1.00 50.21 H new ATOM 0 HB2 CYS A 19 10.951 -4.831 -11.839 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.320 -3.773 -13.085 1.00 45.44 H new ATOM 300 N GLU A 20 7.865 -3.215 -13.510 1.00 0.41 N ATOM 301 CA GLU A 20 7.087 -2.711 -14.637 1.00 21.12 C ATOM 302 C GLU A 20 7.958 -2.578 -15.883 1.00 12.24 C ATOM 303 O GLU A 20 8.866 -1.750 -15.933 1.00 33.41 O ATOM 304 CB GLU A 20 6.463 -1.359 -14.291 1.00 34.22 C ATOM 305 CG GLU A 20 5.752 -0.698 -15.460 1.00 61.45 C ATOM 306 CD GLU A 20 4.981 0.541 -15.050 1.00 22.34 C ATOM 307 OE1 GLU A 20 3.853 0.394 -14.537 1.00 41.52 O ATOM 308 OE2 GLU A 20 5.507 1.657 -15.244 1.00 2.13 O1- ATOM 0 H GLU A 20 8.306 -2.490 -12.943 1.00 0.41 H new ATOM 0 HA GLU A 20 6.292 -3.427 -14.845 1.00 21.12 H new ATOM 0 HB2 GLU A 20 5.753 -1.494 -13.475 1.00 34.22 H new ATOM 0 HB3 GLU A 20 7.244 -0.691 -13.927 1.00 34.22 H new ATOM 0 HG2 GLU A 20 6.485 -0.430 -16.221 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.067 -1.413 -15.915 1.00 61.45 H new ATOM 315 N GLY A 21 7.675 -3.403 -16.888 1.00 40.44 N ATOM 316 CA GLY A 21 8.440 -3.362 -18.119 1.00 52.55 C ATOM 317 C GLY A 21 9.677 -4.238 -18.063 1.00 53.30 C ATOM 318 O GLY A 21 10.582 -4.101 -18.886 1.00 0.22 O ATOM 0 H GLY A 21 6.929 -4.099 -16.870 1.00 40.44 H new ATOM 0 HA2 GLY A 21 7.808 -3.684 -18.947 1.00 52.55 H new ATOM 0 HA3 GLY A 21 8.736 -2.333 -18.325 1.00 52.55 H new ATOM 322 N LEU A 22 9.717 -5.139 -17.087 1.00 13.10 N ATOM 323 CA LEU A 22 10.852 -6.041 -16.925 1.00 41.51 C ATOM 324 C LEU A 22 10.439 -7.488 -17.173 1.00 64.04 C ATOM 325 O LEU A 22 9.261 -7.831 -17.077 1.00 31.15 O ATOM 326 CB LEU A 22 11.443 -5.901 -15.521 1.00 20.40 C ATOM 327 CG LEU A 22 12.085 -4.553 -15.195 1.00 3.03 C ATOM 328 CD1 LEU A 22 12.762 -4.599 -13.834 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.082 -4.161 -16.275 1.00 73.44 C ATOM 0 H LEU A 22 8.977 -5.264 -16.396 1.00 13.10 H new ATOM 0 HA LEU A 22 11.609 -5.768 -17.661 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.652 -6.089 -14.795 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.193 -6.680 -15.385 1.00 20.40 H new ATOM 0 HG LEU A 22 11.300 -3.798 -15.162 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.213 -3.630 -13.619 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.023 -4.833 -13.068 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.536 -5.367 -13.838 1.00 13.13 H new ATOM 0 HD21 LEU A 22 13.529 -3.199 -16.026 1.00 73.44 H new ATOM 0 HD22 LEU A 22 13.864 -4.918 -16.341 1.00 73.44 H new ATOM 0 HD23 LEU A 22 12.569 -4.085 -17.234 1.00 73.44 H new ATOM 341 N GLU A 23 11.416 -8.331 -17.491 1.00 73.11 N ATOM 342 CA GLU A 23 11.152 -9.741 -17.752 1.00 72.50 C ATOM 343 C GLU A 23 12.322 -10.608 -17.291 1.00 73.15 C ATOM 344 O GLU A 23 13.466 -10.154 -17.245 1.00 53.25 O ATOM 345 CB GLU A 23 10.892 -9.968 -19.243 1.00 42.13 C ATOM 346 CG GLU A 23 12.125 -9.781 -20.111 1.00 54.44 C ATOM 347 CD GLU A 23 11.836 -9.989 -21.585 1.00 41.24 C ATOM 348 OE1 GLU A 23 10.977 -10.835 -21.909 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 12.470 -9.304 -22.415 1.00 62.21 O ATOM 0 H GLU A 23 12.397 -8.063 -17.574 1.00 73.11 H new ATOM 0 HA GLU A 23 10.264 -10.028 -17.188 1.00 72.50 H new ATOM 0 HB2 GLU A 23 10.507 -10.977 -19.386 1.00 42.13 H new ATOM 0 HB3 GLU A 23 10.115 -9.280 -19.577 1.00 42.13 H new ATOM 0 HG2 GLU A 23 12.522 -8.777 -19.960 1.00 54.44 H new ATOM 0 HG3 GLU A 23 12.898 -10.481 -19.794 1.00 54.44 H new ATOM 356 N CYS A 24 12.026 -11.857 -16.950 1.00 3.15 N ATOM 357 CA CYS A 24 13.051 -12.788 -16.493 1.00 43.32 C ATOM 358 C CYS A 24 13.928 -13.246 -17.654 1.00 13.33 C ATOM 359 O CYS A 24 13.429 -13.592 -18.725 1.00 71.04 O ATOM 360 CB CYS A 24 12.404 -14.000 -15.819 1.00 63.05 C ATOM 361 SG CYS A 24 13.477 -14.840 -14.611 1.00 51.21 S ATOM 0 H CYS A 24 11.085 -12.248 -16.981 1.00 3.15 H new ATOM 0 HA CYS A 24 13.680 -12.270 -15.769 1.00 43.32 H new ATOM 0 HB2 CYS A 24 11.492 -13.679 -15.317 1.00 63.05 H new ATOM 0 HB3 CYS A 24 12.110 -14.715 -16.587 1.00 63.05 H new ATOM 366 N TYR A 25 15.238 -13.243 -17.433 1.00 42.15 N ATOM 367 CA TYR A 25 16.186 -13.656 -18.462 1.00 43.13 C ATOM 368 C TYR A 25 16.560 -15.126 -18.301 1.00 24.34 C ATOM 369 O TYR A 25 16.329 -15.726 -17.250 1.00 2.23 O ATOM 370 CB TYR A 25 17.445 -12.789 -18.403 1.00 24.23 C ATOM 371 CG TYR A 25 18.300 -12.877 -19.646 1.00 72.44 C ATOM 372 CD1 TYR A 25 17.982 -12.149 -20.785 1.00 1.13 C ATOM 373 CD2 TYR A 25 19.429 -13.687 -19.680 1.00 73.43 C ATOM 374 CE1 TYR A 25 18.760 -12.226 -21.924 1.00 40.22 C ATOM 375 CE2 TYR A 25 20.214 -13.770 -20.814 1.00 20.10 C ATOM 376 CZ TYR A 25 19.875 -13.038 -21.934 1.00 72.10 C ATOM 377 OH TYR A 25 20.653 -13.118 -23.065 1.00 42.01 O ATOM 0 H TYR A 25 15.667 -12.960 -16.552 1.00 42.15 H new ATOM 0 HA TYR A 25 15.708 -13.526 -19.433 1.00 43.13 H new ATOM 0 HB2 TYR A 25 17.154 -11.751 -18.246 1.00 24.23 H new ATOM 0 HB3 TYR A 25 18.041 -13.087 -17.540 1.00 24.23 H new ATOM 0 HD1 TYR A 25 17.111 -11.511 -20.780 1.00 1.13 H new ATOM 0 HD2 TYR A 25 19.697 -14.261 -18.805 1.00 73.43 H new ATOM 0 HE1 TYR A 25 18.497 -11.654 -22.801 1.00 40.22 H new ATOM 0 HE2 TYR A 25 21.088 -14.404 -20.824 1.00 20.10 H new ATOM 0 HH TYR A 25 21.400 -13.732 -22.906 1.00 42.01 H new ATOM 520 N VAL A 33 18.656 -12.572 -13.932 1.00 62.34 N ATOM 521 CA VAL A 33 17.831 -11.602 -13.223 1.00 22.01 C ATOM 522 C VAL A 33 16.875 -10.893 -14.174 1.00 53.22 C ATOM 523 O VAL A 33 16.903 -11.121 -15.384 1.00 65.03 O ATOM 524 CB VAL A 33 18.696 -10.549 -12.504 1.00 32.31 C ATOM 525 CG1 VAL A 33 19.719 -11.223 -11.602 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.381 -9.643 -13.515 1.00 64.44 C ATOM 0 HA VAL A 33 17.256 -12.158 -12.482 1.00 22.01 H new ATOM 0 HB VAL A 33 18.046 -9.935 -11.881 1.00 32.31 H new ATOM 0 HG11 VAL A 33 20.320 -10.463 -11.103 1.00 3.23 H new ATOM 0 HG12 VAL A 33 19.204 -11.827 -10.855 1.00 3.23 H new ATOM 0 HG13 VAL A 33 20.367 -11.863 -12.201 1.00 3.23 H new ATOM 0 HG21 VAL A 33 19.988 -8.905 -12.990 1.00 64.44 H new ATOM 0 HG22 VAL A 33 20.019 -10.241 -14.166 1.00 64.44 H new ATOM 0 HG23 VAL A 33 18.628 -9.132 -14.115 1.00 64.44 H new ATOM 536 N CYS A 34 16.026 -10.034 -13.620 1.00 44.23 N ATOM 537 CA CYS A 34 15.059 -9.291 -14.419 1.00 2.34 C ATOM 538 C CYS A 34 15.760 -8.273 -15.313 1.00 74.42 C ATOM 539 O CYS A 34 16.644 -7.542 -14.866 1.00 63.45 O ATOM 540 CB CYS A 34 14.054 -8.581 -13.509 1.00 12.11 C ATOM 541 SG CYS A 34 13.249 -9.672 -12.293 1.00 33.54 S ATOM 0 H CYS A 34 15.988 -9.835 -12.620 1.00 44.23 H new ATOM 0 HA CYS A 34 14.527 -10.000 -15.054 1.00 2.34 H new ATOM 0 HB2 CYS A 34 14.566 -7.778 -12.978 1.00 12.11 H new ATOM 0 HB3 CYS A 34 13.286 -8.116 -14.127 1.00 12.11 H new ATOM 546 N VAL A 35 15.358 -8.232 -16.580 1.00 52.22 N ATOM 547 CA VAL A 35 15.946 -7.303 -17.538 1.00 73.22 C ATOM 548 C VAL A 35 14.870 -6.476 -18.234 1.00 34.14 C ATOM 549 O VAL A 35 13.707 -6.873 -18.320 1.00 74.20 O ATOM 550 CB VAL A 35 16.775 -8.045 -18.603 1.00 22.11 C ATOM 551 CG1 VAL A 35 18.129 -8.450 -18.039 1.00 55.34 C ATOM 552 CG2 VAL A 35 16.017 -9.260 -19.116 1.00 13.23 C ATOM 0 H VAL A 35 14.628 -8.831 -16.966 1.00 52.22 H new ATOM 0 HA VAL A 35 16.602 -6.640 -16.974 1.00 73.22 H new ATOM 0 HB VAL A 35 16.945 -7.370 -19.442 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.701 -8.973 -18.806 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.673 -7.559 -17.725 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.984 -9.108 -17.182 1.00 55.34 H new ATOM 0 HG21 VAL A 35 16.617 -9.773 -19.868 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.815 -9.939 -18.288 1.00 13.23 H new ATOM 0 HG23 VAL A 35 15.075 -8.940 -19.561 1.00 13.23 H new ATOM 562 N PRO A 36 15.264 -5.299 -18.742 1.00 14.42 N ATOM 563 CA PRO A 36 14.349 -4.391 -19.439 1.00 15.12 C ATOM 564 C PRO A 36 13.909 -4.940 -20.792 1.00 33.54 C ATOM 565 O PRO A 36 14.735 -5.378 -21.594 1.00 61.25 O ATOM 566 CB PRO A 36 15.180 -3.120 -19.622 1.00 24.35 C ATOM 567 CG PRO A 36 16.594 -3.587 -19.609 1.00 33.43 C ATOM 568 CD PRO A 36 16.634 -4.764 -18.673 1.00 44.32 C ATOM 0 HA PRO A 36 13.426 -4.235 -18.881 1.00 15.12 H new ATOM 0 HB2 PRO A 36 14.937 -2.620 -20.559 1.00 24.35 H new ATOM 0 HB3 PRO A 36 14.992 -2.405 -18.821 1.00 24.35 H new ATOM 0 HG2 PRO A 36 16.920 -3.873 -20.609 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.263 -2.796 -19.270 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.371 -5.503 -18.988 1.00 44.32 H new ATOM 0 HD3 PRO A 36 16.898 -4.463 -17.659 1.00 44.32 H new ATOM 576 N ILE A 37 12.604 -4.912 -21.042 1.00 43.04 N ATOM 577 CA ILE A 37 12.056 -5.405 -22.299 1.00 30.13 C ATOM 578 C ILE A 37 12.227 -4.377 -23.413 1.00 62.14 C ATOM 579 O ILE A 37 11.919 -3.197 -23.255 1.00 13.55 O ATOM 580 CB ILE A 37 10.562 -5.755 -22.164 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.365 -6.834 -21.098 1.00 32.33 C ATOM 582 CG2 ILE A 37 10.003 -6.214 -23.502 1.00 52.54 C ATOM 583 CD1 ILE A 37 9.034 -6.741 -20.383 1.00 30.21 C ATOM 0 H ILE A 37 11.907 -4.553 -20.390 1.00 43.04 H new ATOM 0 HA ILE A 37 12.611 -6.309 -22.552 1.00 30.13 H new ATOM 0 HB ILE A 37 10.020 -4.862 -21.854 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.449 -7.815 -21.566 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.168 -6.760 -20.365 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.946 -6.458 -23.391 1.00 52.54 H new ATOM 0 HG22 ILE A 37 10.116 -5.416 -24.236 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.545 -7.097 -23.839 1.00 52.54 H new ATOM 0 HD11 ILE A 37 8.963 -7.537 -19.641 1.00 30.21 H new ATOM 0 HD12 ILE A 37 8.955 -5.774 -19.886 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.225 -6.845 -21.106 1.00 30.21 H new ATOM 595 N PRO A 38 12.729 -4.837 -24.570 1.00 44.01 N ATOM 596 CA PRO A 38 12.950 -3.974 -25.734 1.00 45.20 C ATOM 597 C PRO A 38 11.643 -3.514 -26.371 1.00 54.33 C ATOM 598 O PRO A 38 10.737 -4.314 -26.599 1.00 60.25 O ATOM 599 CB PRO A 38 13.727 -4.874 -26.699 1.00 73.53 C ATOM 600 CG PRO A 38 13.343 -6.261 -26.315 1.00 4.32 C ATOM 601 CD PRO A 38 13.118 -6.233 -24.829 1.00 74.43 C ATOM 0 HA PRO A 38 13.475 -3.056 -25.468 1.00 45.20 H new ATOM 0 HB2 PRO A 38 13.464 -4.663 -27.736 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.802 -4.720 -26.605 1.00 73.53 H new ATOM 0 HG2 PRO A 38 12.441 -6.576 -26.840 1.00 4.32 H new ATOM 0 HG3 PRO A 38 14.128 -6.970 -26.577 1.00 4.32 H new ATOM 0 HD2 PRO A 38 12.337 -6.931 -24.528 1.00 74.43 H new ATOM 0 HD3 PRO A 38 14.019 -6.508 -24.281 1.00 74.43 H new ATOM 609 N GLY A 39 11.553 -2.218 -26.656 1.00 4.32 N ATOM 610 CA GLY A 39 10.353 -1.674 -27.264 1.00 65.10 C ATOM 611 C GLY A 39 9.208 -1.552 -26.279 1.00 13.00 C ATOM 612 O GLY A 39 8.093 -1.187 -26.652 1.00 24.44 O ATOM 0 H GLY A 39 12.290 -1.536 -26.477 1.00 4.32 H new ATOM 0 HA2 GLY A 39 10.574 -0.692 -27.682 1.00 65.10 H new ATOM 0 HA3 GLY A 39 10.048 -2.312 -28.093 1.00 65.10 H new ATOM 616 N PHE A 40 9.482 -1.860 -25.015 1.00 1.42 N ATOM 617 CA PHE A 40 8.464 -1.786 -23.973 1.00 63.23 C ATOM 618 C PHE A 40 7.868 -0.383 -23.894 1.00 75.24 C ATOM 619 O PHE A 40 8.561 0.611 -24.111 1.00 4.41 O ATOM 620 CB PHE A 40 9.061 -2.176 -22.620 1.00 21.42 C ATOM 621 CG PHE A 40 8.242 -1.716 -21.447 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.043 -2.338 -21.136 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.670 -0.660 -20.658 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.288 -1.917 -20.058 1.00 25.44 C ATOM 625 CE2 PHE A 40 7.918 -0.235 -19.579 1.00 1.00 C ATOM 626 CZ PHE A 40 6.725 -0.864 -19.280 1.00 62.30 C ATOM 0 H PHE A 40 10.399 -2.163 -24.688 1.00 1.42 H new ATOM 0 HA PHE A 40 7.668 -2.486 -24.226 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.165 -3.260 -22.577 1.00 21.42 H new ATOM 0 HB3 PHE A 40 10.064 -1.756 -22.540 1.00 21.42 H new ATOM 0 HD1 PHE A 40 6.695 -3.161 -21.743 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.601 -0.164 -20.889 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.357 -2.411 -19.824 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.263 0.588 -18.970 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.135 -0.532 -18.438 1.00 62.30 H new ATOM 636 N CYS A 41 6.579 -0.312 -23.581 1.00 41.12 N ATOM 637 CA CYS A 41 5.888 0.967 -23.473 1.00 52.51 C ATOM 638 C CYS A 41 4.756 0.889 -22.452 1.00 43.12 C ATOM 639 O CYS A 41 4.633 -0.092 -21.718 1.00 21.44 O ATOM 640 CB CYS A 41 5.332 1.387 -24.835 1.00 65.44 C ATOM 641 SG CYS A 41 3.953 0.355 -25.426 1.00 51.34 S ATOM 0 H CYS A 41 5.992 -1.125 -23.398 1.00 41.12 H new ATOM 0 HA CYS A 41 6.608 1.713 -23.136 1.00 52.51 H new ATOM 0 HB2 CYS A 41 4.997 2.422 -24.775 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.137 1.355 -25.570 1.00 65.44 H new ATOM 646 N LEU A 42 3.931 1.930 -22.412 1.00 12.45 N ATOM 647 CA LEU A 42 2.808 1.980 -21.482 1.00 22.41 C ATOM 648 C LEU A 42 1.502 2.262 -22.219 1.00 51.03 C ATOM 649 O LEU A 42 1.502 2.538 -23.419 1.00 23.33 O ATOM 650 CB LEU A 42 3.048 3.054 -20.419 1.00 3.12 C ATOM 651 CG LEU A 42 4.449 3.092 -19.809 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.596 4.289 -18.883 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.742 1.799 -19.062 1.00 64.35 C ATOM 0 H LEU A 42 4.019 2.750 -23.012 1.00 12.45 H new ATOM 0 HA LEU A 42 2.727 1.007 -20.996 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.840 4.028 -20.862 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.327 2.908 -19.615 1.00 3.12 H new ATOM 0 HG LEU A 42 5.173 3.193 -20.618 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.600 4.299 -18.458 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.431 5.207 -19.446 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.863 4.220 -18.080 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.744 1.845 -18.635 1.00 64.35 H new ATOM 0 HD22 LEU A 42 4.012 1.667 -18.263 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.680 0.958 -19.752 1.00 64.35 H new ATOM 665 N VAL A 43 0.391 2.192 -21.493 1.00 43.30 N ATOM 666 CA VAL A 43 -0.921 2.443 -22.077 1.00 31.01 C ATOM 667 C VAL A 43 -1.562 3.687 -21.473 1.00 54.02 C ATOM 668 O VAL A 43 -0.951 4.384 -20.663 1.00 1.44 O ATOM 669 CB VAL A 43 -1.864 1.242 -21.873 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.382 0.043 -22.675 1.00 24.03 C ATOM 671 CG2 VAL A 43 -1.976 0.897 -20.396 1.00 2.01 C ATOM 0 H VAL A 43 0.373 1.963 -20.499 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.768 2.599 -23.145 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.856 1.515 -22.234 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -2.060 -0.796 -22.519 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.360 0.299 -23.734 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.380 -0.235 -22.348 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.646 0.046 -20.271 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -0.990 0.643 -20.006 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.372 1.754 -19.851 1.00 2.01 H new ATOM 681 N LYS A 44 -2.800 3.961 -21.873 1.00 2.34 N ATOM 682 CA LYS A 44 -3.527 5.121 -21.370 1.00 53.21 C ATOM 683 C LYS A 44 -4.158 4.822 -20.014 1.00 52.14 C ATOM 684 O LYS A 44 -4.859 5.660 -19.447 1.00 22.22 O ATOM 685 CB LYS A 44 -4.610 5.540 -22.368 1.00 61.32 C ATOM 686 CG LYS A 44 -5.696 4.496 -22.559 1.00 71.24 C ATOM 687 CD LYS A 44 -5.578 3.809 -23.910 1.00 71.12 C ATOM 688 CE LYS A 44 -6.888 3.150 -24.318 1.00 11.52 C ATOM 689 NZ LYS A 44 -6.721 2.282 -25.516 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.320 3.396 -22.544 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.817 5.939 -21.247 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -5.067 6.469 -22.027 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.144 5.748 -23.331 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.631 3.752 -21.765 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.675 4.968 -22.474 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -5.286 4.538 -24.666 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -4.789 3.058 -23.870 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -7.269 2.555 -23.488 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -7.632 3.919 -24.527 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -7.635 1.851 -25.763 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -6.381 2.855 -26.315 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -6.030 1.533 -25.308 1.00 43.31 H new ATOM 703 N TRP A 45 -3.904 3.624 -19.500 1.00 61.52 N ATOM 704 CA TRP A 45 -4.446 3.216 -18.209 1.00 74.50 C ATOM 705 C TRP A 45 -3.331 2.795 -17.259 1.00 42.02 C ATOM 706 O TRP A 45 -3.572 2.103 -16.269 1.00 73.52 O ATOM 707 CB TRP A 45 -5.440 2.066 -18.390 1.00 42.20 C ATOM 708 CG TRP A 45 -6.627 2.435 -19.227 1.00 43.15 C ATOM 709 CD1 TRP A 45 -6.951 1.934 -20.455 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.647 3.383 -18.897 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.111 2.514 -20.909 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.558 3.406 -19.971 1.00 25.41 C ATOM 713 CE3 TRP A 45 -7.881 4.214 -17.799 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -9.683 4.228 -19.977 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -8.997 5.030 -17.806 1.00 34.23 C ATOM 716 CH2 TRP A 45 -9.886 5.032 -18.888 1.00 24.53 C ATOM 0 H TRP A 45 -3.326 2.918 -19.957 1.00 61.52 H new ATOM 0 HA TRP A 45 -4.965 4.071 -17.775 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -4.928 1.221 -18.851 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -5.784 1.735 -17.410 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.379 1.191 -20.991 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.565 2.313 -21.800 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.202 4.219 -16.959 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.370 4.231 -20.810 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.186 5.677 -16.962 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -10.749 5.681 -18.863 1.00 24.53 H new ATOM 727 N LYS A 46 -2.109 3.218 -17.563 1.00 42.21 N ATOM 728 CA LYS A 46 -0.956 2.887 -16.735 1.00 51.21 C ATOM 729 C LYS A 46 -0.326 4.147 -16.150 1.00 0.41 C ATOM 730 O LYS A 46 -0.345 5.207 -16.774 1.00 73.52 O ATOM 731 CB LYS A 46 0.083 2.118 -17.555 1.00 62.45 C ATOM 732 CG LYS A 46 -0.242 0.642 -17.718 1.00 61.44 C ATOM 733 CD LYS A 46 0.606 -0.219 -16.798 1.00 44.12 C ATOM 734 CE LYS A 46 1.031 -1.511 -17.480 1.00 21.31 C ATOM 735 NZ LYS A 46 1.783 -2.405 -16.555 1.00 41.31 N1+ ATOM 0 H LYS A 46 -1.891 3.792 -18.378 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.299 2.259 -15.913 1.00 51.21 H new ATOM 0 HB2 LYS A 46 0.165 2.574 -18.541 1.00 62.45 H new ATOM 0 HB3 LYS A 46 1.057 2.216 -17.076 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.298 0.475 -17.504 1.00 61.44 H new ATOM 0 HG3 LYS A 46 -0.076 0.344 -18.753 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.490 0.338 -16.489 1.00 44.12 H new ATOM 0 HD3 LYS A 46 0.043 -0.451 -15.894 1.00 44.12 H new ATOM 0 HE2 LYS A 46 0.149 -2.032 -17.852 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.652 -1.278 -18.345 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 2.055 -3.274 -17.057 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 2.638 -1.917 -16.219 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 1.182 -2.648 -15.742 1.00 41.31 H new ATOM 749 N GLN A 47 0.233 4.022 -14.950 1.00 64.53 N ATOM 750 CA GLN A 47 0.869 5.151 -14.283 1.00 74.13 C ATOM 751 C GLN A 47 1.960 5.757 -15.160 1.00 13.14 C ATOM 752 O GLN A 47 2.724 5.038 -15.804 1.00 23.10 O ATOM 753 CB GLN A 47 1.460 4.712 -12.943 1.00 24.11 C ATOM 754 CG GLN A 47 0.585 5.056 -11.749 1.00 62.21 C ATOM 755 CD GLN A 47 0.772 4.097 -10.591 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.663 3.246 -10.613 1.00 23.43 O ATOM 757 NE2 GLN A 47 -0.067 4.227 -9.571 1.00 45.00 N ATOM 0 H GLN A 47 0.258 3.150 -14.421 1.00 64.53 H new ATOM 0 HA GLN A 47 0.108 5.911 -14.104 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.624 3.635 -12.964 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.436 5.181 -12.815 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.813 6.069 -11.417 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.461 5.049 -12.056 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -0.791 4.946 -9.594 1.00 45.00 H new ATOM 0 HE22 GLN A 47 0.012 3.608 -8.764 1.00 45.00 H new ATOM 766 N CYS A 48 2.026 7.084 -15.180 1.00 31.24 N ATOM 767 CA CYS A 48 3.023 7.788 -15.978 1.00 22.31 C ATOM 768 C CYS A 48 4.178 8.268 -15.105 1.00 55.30 C ATOM 769 O CYS A 48 5.261 8.574 -15.604 1.00 50.32 O ATOM 770 CB CYS A 48 2.383 8.978 -16.697 1.00 73.10 C ATOM 771 SG CYS A 48 2.128 10.438 -15.636 1.00 25.31 S ATOM 0 H CYS A 48 1.401 7.694 -14.653 1.00 31.24 H new ATOM 0 HA CYS A 48 3.416 7.093 -16.720 1.00 22.31 H new ATOM 0 HB2 CYS A 48 3.013 9.261 -17.541 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.422 8.667 -17.107 1.00 73.10 H new ATOM 776 N ASP A 49 3.940 8.332 -13.801 1.00 45.13 N ATOM 777 CA ASP A 49 4.960 8.773 -12.857 1.00 34.44 C ATOM 778 C ASP A 49 6.266 8.013 -13.074 1.00 31.03 C ATOM 779 O ASP A 49 6.319 6.794 -12.915 1.00 25.13 O ATOM 780 CB ASP A 49 4.475 8.578 -11.419 1.00 20.02 C ATOM 781 CG ASP A 49 5.521 8.978 -10.396 1.00 23.14 C ATOM 782 OD1 ASP A 49 5.562 10.170 -10.025 1.00 10.54 O1- ATOM 783 OD2 ASP A 49 6.296 8.100 -9.967 1.00 41.44 O ATOM 0 H ASP A 49 3.048 8.084 -13.372 1.00 45.13 H new ATOM 0 HA ASP A 49 5.144 9.834 -13.029 1.00 34.44 H new ATOM 0 HB2 ASP A 49 3.572 9.167 -11.260 1.00 20.02 H new ATOM 0 HB3 ASP A 49 4.205 7.533 -11.268 1.00 20.02 H new ATOM 788 N GLY A 50 7.316 8.743 -13.438 1.00 64.44 N ATOM 789 CA GLY A 50 8.606 8.120 -13.671 1.00 42.12 C ATOM 790 C GLY A 50 8.787 7.686 -15.112 1.00 40.31 C ATOM 791 O GLY A 50 9.902 7.694 -15.634 1.00 15.21 O ATOM 0 H GLY A 50 7.296 9.753 -13.576 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.398 8.820 -13.403 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.711 7.254 -13.018 1.00 42.12 H new ATOM 795 N ARG A 51 7.689 7.302 -15.755 1.00 1.11 N ATOM 796 CA ARG A 51 7.733 6.858 -17.143 1.00 3.05 C ATOM 797 C ARG A 51 7.033 7.861 -18.057 1.00 2.25 C ATOM 798 O ARG A 51 6.324 7.477 -18.986 1.00 3.34 O ATOM 799 CB ARG A 51 7.078 5.483 -17.282 1.00 51.11 C ATOM 800 CG ARG A 51 7.893 4.356 -16.668 1.00 20.31 C ATOM 801 CD ARG A 51 7.752 4.328 -15.154 1.00 11.03 C ATOM 802 NE ARG A 51 8.267 3.088 -14.578 1.00 71.21 N ATOM 803 CZ ARG A 51 8.376 2.875 -13.272 1.00 71.51 C ATOM 804 NH1 ARG A 51 8.005 3.811 -12.410 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 8.855 1.720 -12.825 1.00 71.12 N ATOM 0 H ARG A 51 6.759 7.289 -15.337 1.00 1.11 H new ATOM 0 HA ARG A 51 8.779 6.787 -17.442 1.00 3.05 H new ATOM 0 HB2 ARG A 51 6.096 5.508 -16.810 1.00 51.11 H new ATOM 0 HB3 ARG A 51 6.919 5.271 -18.339 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.567 3.402 -17.083 1.00 20.31 H new ATOM 0 HG3 ARG A 51 8.943 4.478 -16.935 1.00 20.31 H new ATOM 0 HD2 ARG A 51 8.286 5.176 -14.725 1.00 11.03 H new ATOM 0 HD3 ARG A 51 6.702 4.443 -14.886 1.00 11.03 H new ATOM 0 HE ARG A 51 8.559 2.346 -15.214 1.00 71.21 H new ATOM 0 HH11 ARG A 51 7.634 4.699 -12.749 1.00 5.32 H new ATOM 0 HH12 ARG A 51 8.090 3.644 -11.407 1.00 5.32 H new ATOM 0 HH21 ARG A 51 9.139 0.996 -13.485 1.00 71.12 H new ATOM 0 HH22 ARG A 51 8.939 1.557 -11.822 1.00 71.12 H new ATOM 819 N GLU A 52 7.239 9.145 -17.783 1.00 24.42 N ATOM 820 CA GLU A 52 6.626 10.202 -18.580 1.00 31.15 C ATOM 821 C GLU A 52 7.127 10.158 -20.020 1.00 45.14 C ATOM 822 O GLU A 52 6.528 10.754 -20.915 1.00 54.45 O ATOM 823 CB GLU A 52 6.924 11.572 -17.967 1.00 70.10 C ATOM 824 CG GLU A 52 8.380 11.989 -18.088 1.00 13.21 C ATOM 825 CD GLU A 52 8.730 13.157 -17.186 1.00 41.43 C ATOM 826 OE1 GLU A 52 8.598 14.315 -17.636 1.00 61.42 O ATOM 827 OE2 GLU A 52 9.135 12.912 -16.031 1.00 51.44 O1- ATOM 0 H GLU A 52 7.824 9.478 -17.017 1.00 24.42 H new ATOM 0 HA GLU A 52 5.548 10.040 -18.583 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.299 12.322 -18.452 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.645 11.558 -16.913 1.00 70.10 H new ATOM 0 HG2 GLU A 52 9.019 11.141 -17.842 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.592 12.258 -19.123 1.00 13.21 H new ATOM 834 N ARG A 53 8.229 9.447 -20.235 1.00 4.13 N ATOM 835 CA ARG A 53 8.813 9.326 -21.566 1.00 53.25 C ATOM 836 C ARG A 53 8.996 7.860 -21.948 1.00 61.40 C ATOM 837 O ARG A 53 9.815 7.530 -22.805 1.00 72.20 O ATOM 838 CB ARG A 53 10.158 10.051 -21.624 1.00 72.43 C ATOM 839 CG ARG A 53 10.824 10.210 -20.267 1.00 65.33 C ATOM 840 CD ARG A 53 12.331 10.362 -20.401 1.00 3.24 C ATOM 841 NE ARG A 53 12.965 9.137 -20.878 1.00 34.41 N ATOM 842 CZ ARG A 53 14.253 9.050 -21.192 1.00 52.53 C ATOM 843 NH1 ARG A 53 15.040 10.111 -21.079 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 14.757 7.899 -21.621 1.00 14.35 N ATOM 0 H ARG A 53 8.735 8.946 -19.505 1.00 4.13 H new ATOM 0 HA ARG A 53 8.129 9.787 -22.279 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.828 9.503 -22.286 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.011 11.037 -22.065 1.00 72.43 H new ATOM 0 HG2 ARG A 53 10.413 11.082 -19.759 1.00 65.33 H new ATOM 0 HG3 ARG A 53 10.598 9.343 -19.646 1.00 65.33 H new ATOM 0 HD2 ARG A 53 12.553 11.177 -21.090 1.00 3.24 H new ATOM 0 HD3 ARG A 53 12.755 10.637 -19.435 1.00 3.24 H new ATOM 0 HE ARG A 53 12.388 8.302 -20.976 1.00 34.41 H new ATOM 0 HH11 ARG A 53 14.657 10.997 -20.750 1.00 75.13 H new ATOM 0 HH12 ARG A 53 16.028 10.041 -21.321 1.00 75.13 H new ATOM 0 HH21 ARG A 53 14.155 7.080 -21.710 1.00 14.35 H new ATOM 0 HH22 ARG A 53 15.746 7.834 -21.862 1.00 14.35 H new ATOM 858 N ASP A 54 8.230 6.986 -21.304 1.00 54.44 N ATOM 859 CA ASP A 54 8.307 5.556 -21.576 1.00 31.21 C ATOM 860 C ASP A 54 7.028 5.059 -22.242 1.00 61.13 C ATOM 861 O ASP A 54 7.028 4.035 -22.926 1.00 60.01 O ATOM 862 CB ASP A 54 8.556 4.781 -20.281 1.00 61.24 C ATOM 863 CG ASP A 54 9.678 3.772 -20.417 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.705 3.045 -21.432 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 10.532 3.709 -19.507 1.00 42.13 O ATOM 0 H ASP A 54 7.549 7.243 -20.590 1.00 54.44 H new ATOM 0 HA ASP A 54 9.140 5.386 -22.258 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.797 5.482 -19.482 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.641 4.266 -19.988 1.00 61.24 H new ATOM 870 N CYS A 55 5.938 5.791 -22.038 1.00 51.44 N ATOM 871 CA CYS A 55 4.651 5.425 -22.618 1.00 52.31 C ATOM 872 C CYS A 55 4.781 5.172 -24.116 1.00 63.35 C ATOM 873 O CYS A 55 5.792 5.517 -24.730 1.00 61.14 O ATOM 874 CB CYS A 55 3.621 6.528 -22.363 1.00 15.01 C ATOM 875 SG CYS A 55 3.426 6.972 -20.607 1.00 50.34 S ATOM 0 H CYS A 55 5.920 6.641 -21.475 1.00 51.44 H new ATOM 0 HA CYS A 55 4.314 4.505 -22.140 1.00 52.31 H new ATOM 0 HB2 CYS A 55 3.912 7.418 -22.922 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.656 6.207 -22.755 1.00 15.01 H new ATOM 880 N CYS A 56 3.751 4.568 -24.700 1.00 32.14 N ATOM 881 CA CYS A 56 3.749 4.268 -26.127 1.00 3.14 C ATOM 882 C CYS A 56 3.711 5.550 -26.952 1.00 52.12 C ATOM 883 O CYS A 56 3.689 6.653 -26.406 1.00 1.22 O ATOM 884 CB CYS A 56 2.551 3.385 -26.482 1.00 72.45 C ATOM 885 SG CYS A 56 2.931 1.604 -26.539 1.00 3.31 S ATOM 0 H CYS A 56 2.907 4.277 -24.207 1.00 32.14 H new ATOM 0 HA CYS A 56 4.669 3.733 -26.362 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.760 3.554 -25.751 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.160 3.694 -27.452 1.00 72.45 H new ATOM 890 N ALA A 57 3.705 5.398 -28.273 1.00 24.11 N ATOM 891 CA ALA A 57 3.668 6.543 -29.175 1.00 42.23 C ATOM 892 C ALA A 57 2.296 7.208 -29.160 1.00 72.42 C ATOM 893 O ALA A 57 1.276 6.554 -29.372 1.00 32.44 O ATOM 894 CB ALA A 57 4.035 6.114 -30.587 1.00 3.21 C ATOM 0 H ALA A 57 3.725 4.493 -28.742 1.00 24.11 H new ATOM 0 HA ALA A 57 4.400 7.273 -28.828 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.003 6.979 -31.250 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.040 5.692 -30.589 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.325 5.364 -30.935 1.00 3.21 H new ATOM 900 N GLY A 58 2.279 8.514 -28.909 1.00 45.51 N ATOM 901 CA GLY A 58 1.026 9.245 -28.871 1.00 33.35 C ATOM 902 C GLY A 58 0.545 9.498 -27.456 1.00 32.21 C ATOM 903 O GLY A 58 -0.272 10.389 -27.221 1.00 4.20 O ATOM 0 H GLY A 58 3.110 9.078 -28.731 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.149 10.198 -29.385 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.266 8.685 -29.415 1.00 33.35 H new ATOM 907 N LEU A 59 1.050 8.712 -26.512 1.00 62.12 N ATOM 908 CA LEU A 59 0.666 8.854 -25.112 1.00 12.44 C ATOM 909 C LEU A 59 1.440 9.987 -24.447 1.00 51.41 C ATOM 910 O LEU A 59 2.359 10.552 -25.037 1.00 13.31 O ATOM 911 CB LEU A 59 0.909 7.544 -24.360 1.00 0.22 C ATOM 912 CG LEU A 59 -0.126 6.441 -24.581 1.00 50.25 C ATOM 913 CD1 LEU A 59 0.245 5.195 -23.792 1.00 1.55 C ATOM 914 CD2 LEU A 59 -1.515 6.927 -24.193 1.00 50.20 C ATOM 0 H LEU A 59 1.726 7.970 -26.690 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.396 9.095 -25.075 1.00 12.44 H new ATOM 0 HB2 LEU A 59 1.887 7.159 -24.648 1.00 0.22 H new ATOM 0 HB3 LEU A 59 0.954 7.764 -23.293 1.00 0.22 H new ATOM 0 HG LEU A 59 -0.136 6.185 -25.641 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -0.503 4.421 -23.962 1.00 1.55 H new ATOM 0 HD12 LEU A 59 1.221 4.835 -24.118 1.00 1.55 H new ATOM 0 HD13 LEU A 59 0.284 5.435 -22.730 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -2.239 6.129 -24.357 1.00 50.20 H new ATOM 0 HD22 LEU A 59 -1.520 7.211 -23.141 1.00 50.20 H new ATOM 0 HD23 LEU A 59 -1.782 7.790 -24.803 1.00 50.20 H new ATOM 926 N GLU A 60 1.061 10.312 -23.215 1.00 13.01 N ATOM 927 CA GLU A 60 1.721 11.377 -22.469 1.00 5.33 C ATOM 928 C GLU A 60 1.433 11.254 -20.976 1.00 35.33 C ATOM 929 O GLU A 60 0.488 10.580 -20.567 1.00 50.25 O ATOM 930 CB GLU A 60 1.262 12.746 -22.977 1.00 50.33 C ATOM 931 CG GLU A 60 -0.146 13.114 -22.547 1.00 41.10 C ATOM 932 CD GLU A 60 -0.683 14.327 -23.282 1.00 3.12 C ATOM 933 OE1 GLU A 60 0.132 15.084 -23.849 1.00 52.34 O ATOM 934 OE2 GLU A 60 -1.917 14.519 -23.290 1.00 2.21 O1- ATOM 0 H GLU A 60 0.301 9.853 -22.713 1.00 13.01 H new ATOM 0 HA GLU A 60 2.796 11.282 -22.623 1.00 5.33 H new ATOM 0 HB2 GLU A 60 1.953 13.508 -22.617 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.315 12.756 -24.066 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.808 12.266 -22.721 1.00 41.10 H new ATOM 0 HG3 GLU A 60 -0.155 13.310 -21.475 1.00 41.10 H new ATOM 941 N CYS A 61 2.256 11.911 -20.165 1.00 32.21 N ATOM 942 CA CYS A 61 2.093 11.876 -18.717 1.00 32.23 C ATOM 943 C CYS A 61 0.879 12.695 -18.287 1.00 41.14 C ATOM 944 O CYS A 61 0.970 13.909 -18.102 1.00 25.31 O ATOM 945 CB CYS A 61 3.352 12.409 -18.027 1.00 74.11 C ATOM 946 SG CYS A 61 3.584 11.795 -16.328 1.00 3.45 S ATOM 0 H CYS A 61 3.043 12.474 -20.487 1.00 32.21 H new ATOM 0 HA CYS A 61 1.935 10.839 -18.419 1.00 32.23 H new ATOM 0 HB2 CYS A 61 4.223 12.136 -18.623 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.309 13.498 -18.006 1.00 74.11 H new ATOM 951 N TRP A 62 -0.254 12.022 -18.128 1.00 31.21 N ATOM 952 CA TRP A 62 -1.487 12.686 -17.719 1.00 62.54 C ATOM 953 C TRP A 62 -1.518 12.895 -16.209 1.00 11.34 C ATOM 954 O TRP A 62 -1.343 11.952 -15.439 1.00 63.25 O ATOM 955 CB TRP A 62 -2.702 11.868 -18.158 1.00 22.53 C ATOM 956 CG TRP A 62 -3.952 12.684 -18.292 1.00 0.54 C ATOM 957 CD1 TRP A 62 -4.053 14.045 -18.224 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.277 12.192 -18.517 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.362 14.427 -18.392 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.133 13.309 -18.574 1.00 12.12 C ATOM 961 CE3 TRP A 62 -5.825 10.916 -18.677 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.504 13.187 -18.783 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.185 10.797 -18.885 1.00 22.24 C ATOM 964 CH2 TRP A 62 -8.012 11.926 -18.937 1.00 43.24 C ATOM 0 H TRP A 62 -0.345 11.017 -18.276 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.522 13.662 -18.203 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.484 11.392 -19.114 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -2.874 11.070 -17.436 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.226 14.721 -18.062 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -5.705 15.388 -18.383 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.196 10.039 -18.639 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.144 14.056 -18.822 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.619 9.816 -19.010 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.072 11.799 -19.102 1.00 43.24 H new ATOM 975 N LYS A 63 -1.741 14.137 -15.793 1.00 23.40 N ATOM 976 CA LYS A 63 -1.796 14.471 -14.374 1.00 52.14 C ATOM 977 C LYS A 63 -3.241 14.601 -13.902 1.00 24.33 C ATOM 978 O LYS A 63 -3.884 15.627 -14.119 1.00 41.02 O ATOM 979 CB LYS A 63 -1.041 15.774 -14.106 1.00 44.12 C ATOM 980 CG LYS A 63 -0.683 15.979 -12.644 1.00 53.51 C ATOM 981 CD LYS A 63 0.307 14.933 -12.160 1.00 4.40 C ATOM 982 CE LYS A 63 1.607 14.989 -12.948 1.00 40.12 C ATOM 983 NZ LYS A 63 1.677 13.917 -13.980 1.00 71.35 N1+ ATOM 0 H LYS A 63 -1.887 14.930 -16.418 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.322 13.663 -13.817 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.127 15.784 -14.700 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -1.650 16.613 -14.444 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.258 16.974 -12.509 1.00 53.51 H new ATOM 0 HG3 LYS A 63 -1.587 15.934 -12.037 1.00 53.51 H new ATOM 0 HD2 LYS A 63 0.515 15.090 -11.102 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -0.135 13.941 -12.255 1.00 4.40 H new ATOM 0 HE2 LYS A 63 1.698 15.963 -13.429 1.00 40.12 H new ATOM 0 HE3 LYS A 63 2.450 14.891 -12.265 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 2.416 14.151 -14.674 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 1.904 13.010 -13.524 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 0.760 13.841 -14.464 1.00 71.35 H new ATOM 997 N ARG A 64 -3.743 13.555 -13.253 1.00 23.41 N ATOM 998 CA ARG A 64 -5.111 13.554 -12.751 1.00 20.52 C ATOM 999 C ARG A 64 -5.132 13.414 -11.231 1.00 15.01 C ATOM 1000 O ARG A 64 -4.410 12.593 -10.663 1.00 71.20 O ATOM 1001 CB ARG A 64 -5.911 12.416 -13.389 1.00 61.21 C ATOM 1002 CG ARG A 64 -6.804 12.868 -14.533 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.184 11.705 -15.435 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.426 11.064 -15.009 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.631 11.575 -15.233 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -9.756 12.728 -15.877 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -10.714 10.932 -14.815 1.00 55.42 N ATOM 0 H ARG A 64 -3.223 12.698 -13.063 1.00 23.41 H new ATOM 0 HA ARG A 64 -5.570 14.506 -13.018 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.219 11.658 -13.757 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.526 11.942 -12.624 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -7.707 13.329 -14.131 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.290 13.631 -15.118 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -7.293 12.061 -16.459 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.379 10.970 -15.437 1.00 21.45 H new ATOM 0 HE ARG A 64 -8.364 10.175 -14.512 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -8.926 13.224 -16.201 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -10.683 13.119 -16.048 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -10.621 10.044 -14.321 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -11.639 11.325 -14.988 1.00 55.42 H new ATOM 1021 N SER A 65 -5.962 14.221 -10.578 1.00 20.12 N ATOM 1022 CA SER A 65 -6.073 14.190 -9.125 1.00 63.33 C ATOM 1023 C SER A 65 -7.536 14.143 -8.693 1.00 1.01 C ATOM 1024 O SER A 65 -8.386 14.822 -9.267 1.00 23.41 O ATOM 1025 CB SER A 65 -5.389 15.414 -8.513 1.00 25.02 C ATOM 1026 OG SER A 65 -5.663 16.582 -9.268 1.00 51.35 O ATOM 0 H SER A 65 -6.568 14.904 -11.033 1.00 20.12 H new ATOM 0 HA SER A 65 -5.576 13.288 -8.767 1.00 63.33 H new ATOM 0 HB2 SER A 65 -5.732 15.551 -7.487 1.00 25.02 H new ATOM 0 HB3 SER A 65 -4.312 15.249 -8.470 1.00 25.02 H new ATOM 0 HG SER A 65 -5.216 17.350 -8.855 1.00 51.35 H new ATOM 1032 N GLY A 66 -7.821 13.336 -7.675 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.181 13.214 -7.182 1.00 32.50 C ATOM 1034 C GLY A 66 -9.777 11.848 -7.459 1.00 23.21 C ATOM 1035 O GLY A 66 -10.708 11.421 -6.778 1.00 21.34 O ATOM 0 H GLY A 66 -7.134 12.765 -7.183 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.193 13.402 -6.108 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -9.803 13.979 -7.646 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.240 11.162 -8.463 1.00 74.50 N ATOM 1040 CA ASN A 67 -9.728 9.837 -8.829 1.00 52.31 C ATOM 1041 C ASN A 67 -8.672 8.771 -8.544 1.00 13.21 C ATOM 1042 O ASN A 67 -8.956 7.755 -7.910 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.115 9.804 -10.309 1.00 3.14 C ATOM 1044 CG ASN A 67 -10.777 8.499 -10.704 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -12.002 8.410 -10.785 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -9.967 7.476 -10.953 1.00 50.12 N ATOM 0 H ASN A 67 -8.468 11.501 -9.037 1.00 74.50 H new ATOM 0 HA ASN A 67 -10.609 9.622 -8.225 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -10.792 10.631 -10.523 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -9.224 9.955 -10.918 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -10.355 6.572 -11.224 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -8.957 7.594 -10.874 1.00 50.12 H new ATOM 1053 N LYS A 68 -7.454 9.012 -9.017 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.356 8.076 -8.811 1.00 70.13 C ATOM 1055 C LYS A 68 -5.013 8.741 -9.097 1.00 24.21 C ATOM 1056 O LYS A 68 -4.956 9.920 -9.449 1.00 24.20 O ATOM 1057 CB LYS A 68 -6.529 6.849 -9.710 1.00 61.12 C ATOM 1058 CG LYS A 68 -7.217 5.683 -9.021 1.00 42.15 C ATOM 1059 CD LYS A 68 -6.916 4.367 -9.718 1.00 51.10 C ATOM 1060 CE LYS A 68 -7.612 4.280 -11.068 1.00 54.14 C ATOM 1061 NZ LYS A 68 -8.985 3.714 -10.950 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.203 9.847 -9.545 1.00 13.24 H new ATOM 0 HA LYS A 68 -6.372 7.761 -7.768 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -7.106 7.132 -10.590 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -5.549 6.526 -10.062 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -6.890 5.629 -7.983 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -8.294 5.851 -9.008 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -5.840 4.264 -9.855 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -7.238 3.538 -9.087 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -7.666 5.273 -11.513 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -7.021 3.660 -11.742 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -9.425 3.671 -11.891 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -8.932 2.756 -10.549 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -9.558 4.319 -10.327 1.00 5.22 H new ATOM 1075 N SER A 69 -3.935 7.979 -8.945 1.00 71.50 N ATOM 1076 CA SER A 69 -2.593 8.497 -9.183 1.00 14.31 C ATOM 1077 C SER A 69 -2.452 9.001 -10.617 1.00 24.23 C ATOM 1078 O SER A 69 -3.386 8.910 -11.413 1.00 73.23 O ATOM 1079 CB SER A 69 -1.549 7.413 -8.909 1.00 24.24 C ATOM 1080 OG SER A 69 -1.252 7.330 -7.525 1.00 64.42 O ATOM 0 H SER A 69 -3.965 7.001 -8.658 1.00 71.50 H new ATOM 0 HA SER A 69 -2.427 9.333 -8.503 1.00 14.31 H new ATOM 0 HB2 SER A 69 -1.918 6.450 -9.264 1.00 24.24 H new ATOM 0 HB3 SER A 69 -0.639 7.631 -9.467 1.00 24.24 H new ATOM 0 HG SER A 69 -0.584 6.629 -7.375 1.00 64.42 H new ATOM 1086 N SER A 70 -1.278 9.535 -10.937 1.00 24.02 N ATOM 1087 CA SER A 70 -1.015 10.058 -12.272 1.00 70.11 C ATOM 1088 C SER A 70 -0.903 8.925 -13.288 1.00 12.53 C ATOM 1089 O SER A 70 -0.099 8.008 -13.126 1.00 34.55 O ATOM 1090 CB SER A 70 0.270 10.888 -12.273 1.00 35.12 C ATOM 1091 OG SER A 70 1.386 10.099 -12.649 1.00 4.53 O ATOM 0 H SER A 70 -0.494 9.617 -10.290 1.00 24.02 H new ATOM 0 HA SER A 70 -1.852 10.696 -12.557 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.165 11.726 -12.962 1.00 35.12 H new ATOM 0 HB3 SER A 70 0.436 11.309 -11.281 1.00 35.12 H new ATOM 0 HG SER A 70 1.408 10.008 -13.624 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.718 8.996 -14.336 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.712 7.978 -15.379 1.00 51.23 C ATOM 1099 C VAL A 71 -1.339 8.577 -16.731 1.00 35.12 C ATOM 1100 O VAL A 71 -1.109 9.782 -16.845 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.082 7.286 -15.497 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.338 6.397 -14.290 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.188 8.319 -15.652 1.00 25.23 C ATOM 0 H VAL A 71 -2.391 9.748 -14.485 1.00 24.14 H new ATOM 0 HA VAL A 71 -0.964 7.239 -15.094 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.076 6.656 -16.387 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.311 5.917 -14.392 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.562 5.634 -14.229 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.325 7.002 -13.383 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.150 7.813 -15.734 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.197 8.976 -14.782 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -4.011 8.910 -16.551 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.282 7.730 -17.753 1.00 12.23 N ATOM 1114 CA CYS A 72 -0.938 8.176 -19.097 1.00 12.45 C ATOM 1115 C CYS A 72 -2.186 8.288 -19.969 1.00 40.11 C ATOM 1116 O CYS A 72 -3.181 7.604 -19.736 1.00 33.42 O ATOM 1117 CB CYS A 72 0.060 7.208 -19.738 1.00 45.13 C ATOM 1118 SG CYS A 72 1.761 7.853 -19.838 1.00 32.40 S ATOM 0 H CYS A 72 -1.470 6.730 -17.676 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.480 9.162 -19.020 1.00 12.45 H new ATOM 0 HB2 CYS A 72 0.068 6.280 -19.167 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.283 6.961 -20.743 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.123 9.156 -20.973 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.245 9.357 -21.881 1.00 74.50 C ATOM 1125 C ALA A 73 -2.761 9.677 -23.291 1.00 24.12 C ATOM 1126 O ALA A 73 -1.650 10.168 -23.495 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.148 10.468 -21.366 1.00 34.14 C ATOM 0 H ALA A 73 -1.306 9.732 -21.178 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.816 8.430 -21.924 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -4.982 10.607 -22.054 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.531 10.199 -20.382 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.579 11.395 -21.293 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.612 9.394 -24.288 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.291 9.644 -25.697 1.00 3.31 C ATOM 1135 C PRO A 74 -3.247 11.131 -26.027 1.00 22.40 C ATOM 1136 O PRO A 74 -3.595 11.971 -25.196 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.439 8.963 -26.447 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.572 8.955 -25.481 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.952 8.808 -24.118 1.00 71.33 C ATOM 0 HA PRO A 74 -2.304 9.265 -25.964 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.697 9.508 -27.355 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -4.169 7.951 -26.749 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -6.150 9.877 -25.550 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -6.257 8.133 -25.689 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.527 9.334 -23.356 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.898 7.763 -23.812 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.817 11.451 -27.243 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.730 12.839 -27.682 1.00 21.04 C ATOM 1149 C ILE A 75 -4.062 13.558 -27.500 1.00 1.24 C ATOM 1150 O ILE A 75 -5.126 12.939 -27.545 1.00 71.12 O ATOM 1151 CB ILE A 75 -2.304 12.936 -29.158 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -3.148 11.992 -30.018 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -0.824 12.615 -29.306 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -3.141 12.346 -31.488 1.00 54.32 C ATOM 0 H ILE A 75 -2.523 10.768 -27.942 1.00 63.22 H new ATOM 0 HA ILE A 75 -1.974 13.320 -27.062 1.00 21.04 H new ATOM 0 HB ILE A 75 -2.470 13.957 -29.502 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.778 10.974 -29.896 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -4.176 12.004 -29.655 1.00 51.41 H new ATOM 0 HG21 ILE A 75 -0.539 12.688 -30.356 1.00 51.24 H new ATOM 0 HG22 ILE A 75 -0.238 13.323 -28.721 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.634 11.603 -28.948 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.759 11.635 -32.036 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -3.539 13.352 -31.622 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -2.120 12.306 -31.867 1.00 54.32 H new ATOM 1166 N THR A 76 -3.997 14.870 -27.294 1.00 52.02 N ATOM 1167 CA THR A 76 -5.197 15.675 -27.106 1.00 31.24 C ATOM 1168 C THR A 76 -5.069 17.023 -27.803 1.00 33.21 C ATOM 1169 O THR A 76 -4.259 17.864 -27.409 1.00 71.35 O ATOM 1170 CB THR A 76 -5.488 15.907 -25.612 1.00 2.31 C ATOM 1171 OG1 THR A 76 -4.316 16.398 -24.954 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.949 14.620 -24.943 1.00 61.00 C ATOM 0 H THR A 76 -3.125 15.398 -27.253 1.00 52.02 H new ATOM 0 HA THR A 76 -6.024 15.119 -27.548 1.00 31.24 H new ATOM 0 HB THR A 76 -6.285 16.646 -25.532 1.00 2.31 H new ATOM 0 HG1 THR A 76 -3.907 17.104 -25.497 1.00 24.25 H new ATOM 0 HG21 THR A 76 -6.148 14.809 -23.888 1.00 61.00 H new ATOM 0 HG22 THR A 76 -6.859 14.265 -25.426 1.00 61.00 H new ATOM 0 HG23 THR A 76 -5.170 13.863 -25.035 1.00 61.00 H new