USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 37:sc= 0.0414 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.042 X(o=-0.042,f=-0.042) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= -0.102 (180deg=-0.102) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.183 K(o=-0.18,f=-1.4!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.0135 K(o=-0.014,f=-1.6) 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 12:sc= 0.285! USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 9.143 -3.156 -5.841 1.00 52.22 N ATOM 42 CA CYS A 4 9.408 -4.256 -6.760 1.00 21.31 C ATOM 43 C CYS A 4 10.895 -4.598 -6.784 1.00 74.32 C ATOM 44 O CYS A 4 11.711 -3.905 -6.176 1.00 44.11 O ATOM 45 CB CYS A 4 8.933 -3.895 -8.169 1.00 51.15 C ATOM 46 SG CYS A 4 9.923 -2.597 -8.978 1.00 11.12 S ATOM 0 HA CYS A 4 8.858 -5.130 -6.411 1.00 21.31 H new ATOM 0 HB2 CYS A 4 8.953 -4.792 -8.789 1.00 51.15 H new ATOM 0 HB3 CYS A 4 7.895 -3.566 -8.118 1.00 51.15 H new ATOM 51 N ILE A 5 11.239 -5.669 -7.492 1.00 31.52 N ATOM 52 CA ILE A 5 12.627 -6.102 -7.596 1.00 72.10 C ATOM 53 C ILE A 5 13.404 -5.224 -8.569 1.00 53.01 C ATOM 54 O ILE A 5 12.996 -5.036 -9.716 1.00 4.05 O ATOM 55 CB ILE A 5 12.726 -7.569 -8.055 1.00 12.53 C ATOM 56 CG1 ILE A 5 11.997 -8.485 -7.070 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.183 -7.983 -8.194 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.571 -9.805 -7.673 1.00 31.22 C ATOM 0 H ILE A 5 10.576 -6.252 -8.002 1.00 31.52 H new ATOM 0 HA ILE A 5 13.062 -6.011 -6.601 1.00 72.10 H new ATOM 0 HB ILE A 5 12.248 -7.662 -9.030 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.647 -8.678 -6.217 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.116 -7.968 -6.689 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.237 -9.022 -8.519 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.673 -7.347 -8.931 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.685 -7.877 -7.232 1.00 31.52 H new ATOM 0 HD11 ILE A 5 11.061 -10.402 -6.917 1.00 31.22 H new ATOM 0 HD12 ILE A 5 10.895 -9.622 -8.508 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.450 -10.343 -8.028 1.00 31.22 H new ATOM 70 N ARG A 6 14.529 -4.687 -8.105 1.00 34.14 N ATOM 71 CA ARG A 6 15.365 -3.829 -8.935 1.00 41.52 C ATOM 72 C ARG A 6 15.696 -4.507 -10.260 1.00 31.32 C ATOM 73 O ARG A 6 15.555 -5.722 -10.400 1.00 14.52 O ATOM 74 CB ARG A 6 16.657 -3.471 -8.196 1.00 30.43 C ATOM 75 CG ARG A 6 16.453 -2.496 -7.049 1.00 22.22 C ATOM 76 CD ARG A 6 16.182 -3.224 -5.741 1.00 30.33 C ATOM 77 NE ARG A 6 16.554 -2.420 -4.580 1.00 51.53 N ATOM 78 CZ ARG A 6 16.077 -2.629 -3.358 1.00 44.12 C ATOM 79 NH1 ARG A 6 15.214 -3.611 -3.138 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 16.465 -1.855 -2.352 1.00 11.21 N ATOM 0 H ARG A 6 14.882 -4.832 -7.159 1.00 34.14 H new ATOM 0 HA ARG A 6 14.808 -2.916 -9.144 1.00 41.52 H new ATOM 0 HB2 ARG A 6 17.109 -4.384 -7.809 1.00 30.43 H new ATOM 0 HB3 ARG A 6 17.364 -3.041 -8.906 1.00 30.43 H new ATOM 0 HG2 ARG A 6 17.338 -1.869 -6.941 1.00 22.22 H new ATOM 0 HG3 ARG A 6 15.619 -1.833 -7.277 1.00 22.22 H new ATOM 0 HD2 ARG A 6 15.124 -3.480 -5.681 1.00 30.33 H new ATOM 0 HD3 ARG A 6 16.738 -4.161 -5.726 1.00 30.33 H new ATOM 0 HE ARG A 6 17.216 -1.656 -4.715 1.00 51.53 H new ATOM 0 HH11 ARG A 6 14.914 -4.209 -3.908 1.00 51.33 H new ATOM 0 HH12 ARG A 6 14.850 -3.769 -2.198 1.00 51.33 H new ATOM 0 HH21 ARG A 6 17.130 -1.099 -2.517 1.00 11.21 H new ATOM 0 HH22 ARG A 6 16.098 -2.016 -1.414 1.00 11.21 H new ATOM 94 N LYS A 7 16.135 -3.715 -11.232 1.00 12.45 N ATOM 95 CA LYS A 7 16.486 -4.238 -12.547 1.00 74.33 C ATOM 96 C LYS A 7 17.906 -4.794 -12.550 1.00 3.13 C ATOM 97 O LYS A 7 18.814 -4.205 -11.963 1.00 45.21 O ATOM 98 CB LYS A 7 16.354 -3.141 -13.606 1.00 25.23 C ATOM 99 CG LYS A 7 16.466 -3.656 -15.031 1.00 71.33 C ATOM 100 CD LYS A 7 16.404 -2.521 -16.040 1.00 42.04 C ATOM 101 CE LYS A 7 17.567 -1.557 -15.866 1.00 22.14 C ATOM 102 NZ LYS A 7 18.006 -0.978 -17.165 1.00 43.20 N1+ ATOM 0 H LYS A 7 16.256 -2.707 -11.134 1.00 12.45 H new ATOM 0 HA LYS A 7 15.797 -5.049 -12.784 1.00 74.33 H new ATOM 0 HB2 LYS A 7 15.393 -2.642 -13.483 1.00 25.23 H new ATOM 0 HB3 LYS A 7 17.126 -2.390 -13.438 1.00 25.23 H new ATOM 0 HG2 LYS A 7 17.403 -4.199 -15.150 1.00 71.33 H new ATOM 0 HG3 LYS A 7 15.660 -4.363 -15.228 1.00 71.33 H new ATOM 0 HD2 LYS A 7 16.417 -2.930 -17.050 1.00 42.04 H new ATOM 0 HD3 LYS A 7 15.463 -1.982 -15.926 1.00 42.04 H new ATOM 0 HE2 LYS A 7 17.274 -0.753 -15.190 1.00 22.14 H new ATOM 0 HE3 LYS A 7 18.403 -2.077 -15.399 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 18.800 -0.326 -17.004 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 18.309 -1.743 -17.801 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 17.216 -0.460 -17.599 1.00 43.20 H new ATOM 116 N TRP A 8 18.090 -5.930 -13.213 1.00 12.14 N ATOM 117 CA TRP A 8 19.401 -6.565 -13.292 1.00 60.14 C ATOM 118 C TRP A 8 19.937 -6.884 -11.901 1.00 43.13 C ATOM 119 O TRP A 8 21.063 -6.519 -11.560 1.00 71.13 O ATOM 120 CB TRP A 8 20.385 -5.659 -14.036 1.00 3.43 C ATOM 121 CG TRP A 8 20.224 -5.704 -15.526 1.00 52.22 C ATOM 122 CD1 TRP A 8 19.638 -4.756 -16.316 1.00 3.11 C ATOM 123 CD2 TRP A 8 20.654 -6.751 -16.402 1.00 13.05 C ATOM 124 NE1 TRP A 8 19.678 -5.152 -17.631 1.00 62.13 N ATOM 125 CE2 TRP A 8 20.296 -6.372 -17.710 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.307 -7.971 -16.210 1.00 2.53 C ATOM 127 CZ2 TRP A 8 20.570 -7.170 -18.819 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.578 -8.763 -17.309 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.211 -8.360 -18.600 1.00 64.05 C ATOM 0 H TRP A 8 17.349 -6.430 -13.703 1.00 12.14 H new ATOM 0 HA TRP A 8 19.291 -7.500 -13.841 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.252 -4.633 -13.694 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.403 -5.952 -13.779 1.00 3.43 H new ATOM 0 HD1 TRP A 8 19.207 -3.832 -15.960 1.00 3.11 H new ATOM 0 HE1 TRP A 8 19.308 -4.623 -18.421 1.00 62.13 H new ATOM 0 HE3 TRP A 8 21.595 -8.290 -15.219 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 20.287 -6.861 -19.815 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 22.081 -9.709 -17.171 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.438 -9.001 -19.439 1.00 64.05 H new ATOM 140 N LEU A 9 19.125 -7.566 -11.102 1.00 24.33 N ATOM 141 CA LEU A 9 19.518 -7.935 -9.746 1.00 13.42 C ATOM 142 C LEU A 9 19.315 -9.428 -9.507 1.00 32.14 C ATOM 143 O LEU A 9 20.271 -10.162 -9.260 1.00 32.51 O ATOM 144 CB LEU A 9 18.714 -7.130 -8.724 1.00 64.42 C ATOM 145 CG LEU A 9 19.439 -6.780 -7.424 1.00 13.01 C ATOM 146 CD1 LEU A 9 18.490 -6.103 -6.448 1.00 21.52 C ATOM 147 CD2 LEU A 9 20.047 -8.028 -6.801 1.00 2.10 C ATOM 0 H LEU A 9 18.190 -7.875 -11.369 1.00 24.33 H new ATOM 0 HA LEU A 9 20.577 -7.707 -9.627 1.00 13.42 H new ATOM 0 HB2 LEU A 9 18.389 -6.203 -9.196 1.00 64.42 H new ATOM 0 HB3 LEU A 9 17.815 -7.693 -8.475 1.00 64.42 H new ATOM 0 HG LEU A 9 20.245 -6.084 -7.656 1.00 13.01 H new ATOM 0 HD11 LEU A 9 19.024 -5.862 -5.529 1.00 21.52 H new ATOM 0 HD12 LEU A 9 18.102 -5.187 -6.894 1.00 21.52 H new ATOM 0 HD13 LEU A 9 17.662 -6.774 -6.221 1.00 21.52 H new ATOM 0 HD21 LEU A 9 20.559 -7.761 -5.877 1.00 2.10 H new ATOM 0 HD22 LEU A 9 19.258 -8.748 -6.584 1.00 2.10 H new ATOM 0 HD23 LEU A 9 20.760 -8.471 -7.496 1.00 2.10 H new ATOM 159 N SER A 10 18.063 -9.869 -9.585 1.00 45.25 N ATOM 160 CA SER A 10 17.735 -11.274 -9.375 1.00 64.14 C ATOM 161 C SER A 10 16.231 -11.504 -9.495 1.00 64.00 C ATOM 162 O SER A 10 15.440 -10.910 -8.763 1.00 53.42 O ATOM 163 CB SER A 10 18.224 -11.736 -8.001 1.00 54.12 C ATOM 164 OG SER A 10 17.868 -10.805 -6.993 1.00 65.41 O ATOM 0 H SER A 10 17.261 -9.274 -9.792 1.00 45.25 H new ATOM 0 HA SER A 10 18.238 -11.857 -10.146 1.00 64.14 H new ATOM 0 HB2 SER A 10 17.795 -12.711 -7.768 1.00 54.12 H new ATOM 0 HB3 SER A 10 19.307 -11.860 -8.020 1.00 54.12 H new ATOM 0 HG SER A 10 16.980 -10.437 -7.186 1.00 65.41 H new ATOM 170 N CYS A 11 15.844 -12.371 -10.424 1.00 71.34 N ATOM 171 CA CYS A 11 14.435 -12.681 -10.643 1.00 40.34 C ATOM 172 C CYS A 11 14.061 -14.003 -9.980 1.00 4.42 C ATOM 173 O CYS A 11 12.881 -14.335 -9.856 1.00 25.34 O ATOM 174 CB CYS A 11 14.133 -12.745 -12.141 1.00 32.52 C ATOM 175 SG CYS A 11 14.791 -14.227 -12.970 1.00 22.00 S ATOM 0 H CYS A 11 16.486 -12.872 -11.038 1.00 71.34 H new ATOM 0 HA CYS A 11 13.839 -11.887 -10.193 1.00 40.34 H new ATOM 0 HB2 CYS A 11 13.053 -12.711 -12.285 1.00 32.52 H new ATOM 0 HB3 CYS A 11 14.547 -11.859 -12.622 1.00 32.52 H new ATOM 180 N VAL A 12 15.072 -14.753 -9.554 1.00 1.33 N ATOM 181 CA VAL A 12 14.848 -16.038 -8.902 1.00 2.34 C ATOM 182 C VAL A 12 13.834 -15.912 -7.771 1.00 65.54 C ATOM 183 O VAL A 12 13.100 -16.855 -7.473 1.00 52.14 O ATOM 184 CB VAL A 12 16.161 -16.616 -8.337 1.00 70.43 C ATOM 185 CG1 VAL A 12 17.211 -16.723 -9.431 1.00 73.24 C ATOM 186 CG2 VAL A 12 16.664 -15.762 -7.183 1.00 54.01 C ATOM 0 H VAL A 12 16.054 -14.493 -9.649 1.00 1.33 H new ATOM 0 HA VAL A 12 14.457 -16.715 -9.662 1.00 2.34 H new ATOM 0 HB VAL A 12 15.964 -17.619 -7.958 1.00 70.43 H new ATOM 0 HG11 VAL A 12 18.131 -17.133 -9.014 1.00 73.24 H new ATOM 0 HG12 VAL A 12 16.847 -17.379 -10.222 1.00 73.24 H new ATOM 0 HG13 VAL A 12 17.409 -15.734 -9.843 1.00 73.24 H new ATOM 0 HG21 VAL A 12 17.591 -16.184 -6.796 1.00 54.01 H new ATOM 0 HG22 VAL A 12 16.846 -14.746 -7.534 1.00 54.01 H new ATOM 0 HG23 VAL A 12 15.915 -15.743 -6.391 1.00 54.01 H new ATOM 196 N ASP A 13 13.796 -14.740 -7.145 1.00 50.12 N ATOM 197 CA ASP A 13 12.869 -14.490 -6.048 1.00 21.44 C ATOM 198 C ASP A 13 11.431 -14.428 -6.554 1.00 13.52 C ATOM 199 O ASP A 13 10.593 -15.245 -6.171 1.00 20.24 O ATOM 200 CB ASP A 13 13.229 -13.184 -5.337 1.00 4.14 C ATOM 201 CG ASP A 13 12.375 -12.939 -4.109 1.00 12.14 C ATOM 202 OD1 ASP A 13 11.853 -13.923 -3.544 1.00 63.11 O ATOM 203 OD2 ASP A 13 12.226 -11.763 -3.714 1.00 51.22 O1- ATOM 0 H ASP A 13 14.396 -13.949 -7.379 1.00 50.12 H new ATOM 0 HA ASP A 13 12.950 -15.315 -5.341 1.00 21.44 H new ATOM 0 HB2 ASP A 13 14.279 -13.210 -5.046 1.00 4.14 H new ATOM 0 HB3 ASP A 13 13.110 -12.351 -6.031 1.00 4.14 H new ATOM 208 N ARG A 14 11.154 -13.455 -7.415 1.00 34.15 N ATOM 209 CA ARG A 14 9.817 -13.286 -7.973 1.00 11.34 C ATOM 210 C ARG A 14 9.887 -12.854 -9.434 1.00 1.34 C ATOM 211 O ARG A 14 9.644 -11.693 -9.762 1.00 5.14 O ATOM 212 CB ARG A 14 9.030 -12.254 -7.161 1.00 44.02 C ATOM 213 CG ARG A 14 9.144 -12.446 -5.658 1.00 11.43 C ATOM 214 CD ARG A 14 8.466 -11.316 -4.899 1.00 33.34 C ATOM 215 NE ARG A 14 7.056 -11.596 -4.645 1.00 31.23 N ATOM 216 CZ ARG A 14 6.242 -10.756 -4.015 1.00 33.30 C ATOM 217 NH1 ARG A 14 6.696 -9.589 -3.580 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 4.971 -11.083 -3.821 1.00 13.11 N ATOM 0 H ARG A 14 11.837 -12.771 -7.742 1.00 34.15 H new ATOM 0 HA ARG A 14 9.305 -14.247 -7.922 1.00 11.34 H new ATOM 0 HB2 ARG A 14 9.383 -11.256 -7.419 1.00 44.02 H new ATOM 0 HB3 ARG A 14 7.979 -12.304 -7.446 1.00 44.02 H new ATOM 0 HG2 ARG A 14 8.692 -13.397 -5.376 1.00 11.43 H new ATOM 0 HG3 ARG A 14 10.195 -12.496 -5.375 1.00 11.43 H new ATOM 0 HD2 ARG A 14 8.980 -11.156 -3.951 1.00 33.34 H new ATOM 0 HD3 ARG A 14 8.555 -10.392 -5.470 1.00 33.34 H new ATOM 0 HE ARG A 14 6.675 -12.485 -4.969 1.00 31.23 H new ATOM 0 HH11 ARG A 14 7.672 -9.334 -3.729 1.00 64.12 H new ATOM 0 HH12 ARG A 14 6.069 -8.946 -3.097 1.00 64.12 H new ATOM 0 HH21 ARG A 14 4.618 -11.980 -4.156 1.00 13.11 H new ATOM 0 HH22 ARG A 14 4.347 -10.438 -3.337 1.00 13.11 H new ATOM 232 N LYS A 15 10.222 -13.796 -10.309 1.00 52.10 N ATOM 233 CA LYS A 15 10.324 -13.515 -11.735 1.00 21.15 C ATOM 234 C LYS A 15 9.016 -12.943 -12.272 1.00 23.41 C ATOM 235 O LYS A 15 9.009 -12.194 -13.248 1.00 3.31 O ATOM 236 CB LYS A 15 10.690 -14.787 -12.502 1.00 22.05 C ATOM 237 CG LYS A 15 9.749 -15.950 -12.236 1.00 60.24 C ATOM 238 CD LYS A 15 10.342 -16.929 -11.238 1.00 23.34 C ATOM 239 CE LYS A 15 9.926 -18.360 -11.546 1.00 43.34 C ATOM 240 NZ LYS A 15 10.874 -19.024 -12.483 1.00 34.55 N1+ ATOM 0 H LYS A 15 10.428 -14.762 -10.054 1.00 52.10 H new ATOM 0 HA LYS A 15 11.110 -12.774 -11.878 1.00 21.15 H new ATOM 0 HB2 LYS A 15 10.692 -14.569 -13.570 1.00 22.05 H new ATOM 0 HB3 LYS A 15 11.704 -15.083 -12.235 1.00 22.05 H new ATOM 0 HG2 LYS A 15 8.800 -15.572 -11.856 1.00 60.24 H new ATOM 0 HG3 LYS A 15 9.535 -16.467 -13.171 1.00 60.24 H new ATOM 0 HD2 LYS A 15 11.429 -16.853 -11.255 1.00 23.34 H new ATOM 0 HD3 LYS A 15 10.020 -16.664 -10.231 1.00 23.34 H new ATOM 0 HE2 LYS A 15 9.873 -18.930 -10.619 1.00 43.34 H new ATOM 0 HE3 LYS A 15 8.926 -18.362 -11.979 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 10.556 -19.997 -12.668 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 10.906 -18.495 -13.378 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 11.823 -19.045 -12.059 1.00 34.55 H new ATOM 254 N ASN A 16 7.910 -13.301 -11.628 1.00 74.22 N ATOM 255 CA ASN A 16 6.596 -12.822 -12.040 1.00 2.32 C ATOM 256 C ASN A 16 6.342 -11.412 -11.517 1.00 61.22 C ATOM 257 O ASN A 16 5.531 -10.670 -12.072 1.00 13.45 O ATOM 258 CB ASN A 16 5.505 -13.769 -11.538 1.00 35.24 C ATOM 259 CG ASN A 16 5.909 -15.227 -11.647 1.00 64.51 C ATOM 260 OD1 ASN A 16 6.030 -15.926 -10.641 1.00 50.32 O ATOM 261 ND2 ASN A 16 6.121 -15.692 -12.872 1.00 31.22 N ATOM 0 H ASN A 16 7.898 -13.921 -10.818 1.00 74.22 H new ATOM 0 HA ASN A 16 6.572 -12.795 -13.129 1.00 2.32 H new ATOM 0 HB2 ASN A 16 5.275 -13.535 -10.498 1.00 35.24 H new ATOM 0 HB3 ASN A 16 4.593 -13.604 -12.111 1.00 35.24 H new ATOM 0 HD21 ASN A 16 6.396 -16.665 -13.008 1.00 31.22 H new ATOM 0 HD22 ASN A 16 6.009 -15.077 -13.678 1.00 31.22 H new ATOM 268 N ASP A 17 7.039 -11.049 -10.446 1.00 63.14 N ATOM 269 CA ASP A 17 6.891 -9.727 -9.849 1.00 4.05 C ATOM 270 C ASP A 17 8.191 -8.935 -9.951 1.00 14.43 C ATOM 271 O ASP A 17 8.515 -8.136 -9.072 1.00 10.22 O ATOM 272 CB ASP A 17 6.469 -9.851 -8.384 1.00 62.44 C ATOM 273 CG ASP A 17 5.098 -10.480 -8.228 1.00 12.13 C ATOM 274 OD1 ASP A 17 4.195 -10.139 -9.019 1.00 23.40 O1- ATOM 275 OD2 ASP A 17 4.929 -11.313 -7.314 1.00 64.23 O ATOM 0 H ASP A 17 7.712 -11.652 -9.973 1.00 63.14 H new ATOM 0 HA ASP A 17 6.117 -9.192 -10.399 1.00 4.05 H new ATOM 0 HB2 ASP A 17 7.204 -10.450 -7.847 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.467 -8.863 -7.925 1.00 62.44 H new ATOM 280 N CYS A 18 8.933 -9.163 -11.030 1.00 22.14 N ATOM 281 CA CYS A 18 10.198 -8.473 -11.247 1.00 12.03 C ATOM 282 C CYS A 18 10.025 -6.963 -11.112 1.00 12.24 C ATOM 283 O CYS A 18 10.506 -6.355 -10.155 1.00 15.22 O ATOM 284 CB CYS A 18 10.756 -8.811 -12.632 1.00 65.22 C ATOM 285 SG CYS A 18 12.082 -10.059 -12.616 1.00 64.10 S ATOM 0 H CYS A 18 8.679 -9.821 -11.767 1.00 22.14 H new ATOM 0 HA CYS A 18 10.902 -8.810 -10.486 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.942 -9.170 -13.262 1.00 65.22 H new ATOM 0 HB3 CYS A 18 11.136 -7.898 -13.091 1.00 65.22 H new ATOM 290 N CYS A 19 9.334 -6.363 -12.075 1.00 52.34 N ATOM 291 CA CYS A 19 9.096 -4.925 -12.065 1.00 50.21 C ATOM 292 C CYS A 19 8.272 -4.500 -13.277 1.00 44.05 C ATOM 293 O CYS A 19 7.743 -5.341 -14.004 1.00 61.25 O ATOM 294 CB CYS A 19 10.425 -4.167 -12.047 1.00 45.44 C ATOM 295 SG CYS A 19 10.482 -2.795 -10.851 1.00 3.21 S ATOM 0 H CYS A 19 8.928 -6.851 -12.873 1.00 52.34 H new ATOM 0 HA CYS A 19 8.534 -4.682 -11.163 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.228 -4.868 -11.818 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.620 -3.774 -13.045 1.00 45.44 H new ATOM 300 N GLU A 20 8.169 -3.192 -13.487 1.00 0.41 N ATOM 301 CA GLU A 20 7.409 -2.657 -14.612 1.00 21.12 C ATOM 302 C GLU A 20 8.263 -2.620 -15.877 1.00 12.24 C ATOM 303 O GLU A 20 9.230 -1.864 -15.964 1.00 33.41 O ATOM 304 CB GLU A 20 6.898 -1.253 -14.287 1.00 34.22 C ATOM 305 CG GLU A 20 6.198 -0.575 -15.454 1.00 61.45 C ATOM 306 CD GLU A 20 4.970 0.204 -15.024 1.00 22.34 C ATOM 307 OE1 GLU A 20 5.133 1.277 -14.408 1.00 2.13 O1- ATOM 308 OE2 GLU A 20 3.845 -0.260 -15.307 1.00 41.52 O ATOM 0 H GLU A 20 8.601 -2.483 -12.894 1.00 0.41 H new ATOM 0 HA GLU A 20 6.558 -3.314 -14.789 1.00 21.12 H new ATOM 0 HB2 GLU A 20 6.208 -1.312 -13.445 1.00 34.22 H new ATOM 0 HB3 GLU A 20 7.737 -0.635 -13.969 1.00 34.22 H new ATOM 0 HG2 GLU A 20 6.896 0.099 -15.950 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.908 -1.328 -16.186 1.00 61.45 H new ATOM 315 N GLY A 21 7.897 -3.443 -16.855 1.00 40.44 N ATOM 316 CA GLY A 21 8.638 -3.490 -18.101 1.00 52.55 C ATOM 317 C GLY A 21 9.910 -4.308 -17.989 1.00 53.30 C ATOM 318 O GLY A 21 10.917 -3.993 -18.625 1.00 0.22 O ATOM 0 H GLY A 21 7.100 -4.078 -16.806 1.00 40.44 H new ATOM 0 HA2 GLY A 21 8.005 -3.913 -18.881 1.00 52.55 H new ATOM 0 HA3 GLY A 21 8.888 -2.475 -18.410 1.00 52.55 H new ATOM 322 N LEU A 22 9.866 -5.358 -17.177 1.00 13.10 N ATOM 323 CA LEU A 22 11.024 -6.222 -16.982 1.00 41.51 C ATOM 324 C LEU A 22 10.641 -7.691 -17.139 1.00 64.04 C ATOM 325 O LEU A 22 9.486 -8.064 -16.937 1.00 31.15 O ATOM 326 CB LEU A 22 11.634 -5.988 -15.598 1.00 20.40 C ATOM 327 CG LEU A 22 12.291 -4.626 -15.376 1.00 3.03 C ATOM 328 CD1 LEU A 22 12.932 -4.560 -13.999 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.322 -4.348 -16.460 1.00 73.44 C ATOM 0 H LEU A 22 9.041 -5.631 -16.643 1.00 13.10 H new ATOM 0 HA LEU A 22 11.762 -5.974 -17.744 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.851 -6.117 -14.851 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.379 -6.762 -15.416 1.00 20.40 H new ATOM 0 HG LEU A 22 11.519 -3.859 -15.431 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.395 -3.583 -13.859 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.170 -4.713 -13.235 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.692 -5.337 -13.914 1.00 13.13 H new ATOM 0 HD21 LEU A 22 13.779 -3.374 -16.286 1.00 73.44 H new ATOM 0 HD22 LEU A 22 14.091 -5.120 -16.437 1.00 73.44 H new ATOM 0 HD23 LEU A 22 12.835 -4.351 -17.435 1.00 73.44 H new ATOM 341 N GLU A 23 11.618 -8.518 -17.497 1.00 73.11 N ATOM 342 CA GLU A 23 11.382 -9.945 -17.679 1.00 72.50 C ATOM 343 C GLU A 23 12.537 -10.764 -17.111 1.00 73.15 C ATOM 344 O GLU A 23 13.587 -10.222 -16.765 1.00 53.25 O ATOM 345 CB GLU A 23 11.194 -10.268 -19.163 1.00 42.13 C ATOM 346 CG GLU A 23 9.737 -10.350 -19.588 1.00 54.44 C ATOM 347 CD GLU A 23 9.378 -11.697 -20.183 1.00 41.24 C ATOM 348 OE1 GLU A 23 10.140 -12.189 -21.042 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 8.334 -12.259 -19.791 1.00 62.21 O ATOM 0 H GLU A 23 12.580 -8.224 -17.667 1.00 73.11 H new ATOM 0 HA GLU A 23 10.473 -10.209 -17.139 1.00 72.50 H new ATOM 0 HB2 GLU A 23 11.695 -9.505 -19.759 1.00 42.13 H new ATOM 0 HB3 GLU A 23 11.682 -11.217 -19.384 1.00 42.13 H new ATOM 0 HG2 GLU A 23 9.099 -10.157 -18.725 1.00 54.44 H new ATOM 0 HG3 GLU A 23 9.531 -9.568 -20.319 1.00 54.44 H new ATOM 356 N CYS A 24 12.336 -12.075 -17.018 1.00 3.15 N ATOM 357 CA CYS A 24 13.358 -12.970 -16.492 1.00 43.32 C ATOM 358 C CYS A 24 14.199 -13.559 -17.620 1.00 13.33 C ATOM 359 O CYS A 24 13.698 -14.314 -18.454 1.00 71.04 O ATOM 360 CB CYS A 24 12.711 -14.097 -15.682 1.00 63.05 C ATOM 361 SG CYS A 24 13.852 -14.937 -14.537 1.00 51.21 S ATOM 0 H CYS A 24 11.473 -12.540 -17.301 1.00 3.15 H new ATOM 0 HA CYS A 24 14.011 -12.391 -15.840 1.00 43.32 H new ATOM 0 HB2 CYS A 24 11.877 -13.688 -15.112 1.00 63.05 H new ATOM 0 HB3 CYS A 24 12.296 -14.833 -16.370 1.00 63.05 H new ATOM 366 N TYR A 25 15.480 -13.207 -17.641 1.00 42.15 N ATOM 367 CA TYR A 25 16.392 -13.698 -18.669 1.00 43.13 C ATOM 368 C TYR A 25 17.143 -14.934 -18.184 1.00 24.34 C ATOM 369 O TYR A 25 17.311 -15.143 -16.983 1.00 2.23 O ATOM 370 CB TYR A 25 17.385 -12.604 -19.064 1.00 24.23 C ATOM 371 CG TYR A 25 18.267 -12.981 -20.233 1.00 72.44 C ATOM 372 CD1 TYR A 25 17.760 -13.021 -21.526 1.00 1.13 C ATOM 373 CD2 TYR A 25 19.607 -13.296 -20.044 1.00 73.43 C ATOM 374 CE1 TYR A 25 18.563 -13.365 -22.596 1.00 40.22 C ATOM 375 CE2 TYR A 25 20.417 -13.640 -21.109 1.00 20.10 C ATOM 376 CZ TYR A 25 19.889 -13.673 -22.383 1.00 72.10 C ATOM 377 OH TYR A 25 20.693 -14.015 -23.448 1.00 42.01 O ATOM 0 H TYR A 25 15.911 -12.584 -16.958 1.00 42.15 H new ATOM 0 HA TYR A 25 15.801 -13.974 -19.543 1.00 43.13 H new ATOM 0 HB2 TYR A 25 16.834 -11.697 -19.313 1.00 24.23 H new ATOM 0 HB3 TYR A 25 18.014 -12.369 -18.206 1.00 24.23 H new ATOM 0 HD1 TYR A 25 16.721 -12.779 -21.697 1.00 1.13 H new ATOM 0 HD2 TYR A 25 20.023 -13.272 -19.047 1.00 73.43 H new ATOM 0 HE1 TYR A 25 18.153 -13.392 -23.595 1.00 40.22 H new ATOM 0 HE2 TYR A 25 21.457 -13.882 -20.945 1.00 20.10 H new ATOM 0 HH TYR A 25 21.600 -14.202 -23.127 1.00 42.01 H new ATOM 520 N VAL A 33 18.402 -12.832 -13.405 1.00 62.34 N ATOM 521 CA VAL A 33 18.022 -11.498 -12.957 1.00 22.01 C ATOM 522 C VAL A 33 17.031 -10.856 -13.921 1.00 53.22 C ATOM 523 O VAL A 33 16.833 -11.338 -15.038 1.00 65.03 O ATOM 524 CB VAL A 33 19.251 -10.581 -12.816 1.00 32.31 C ATOM 525 CG1 VAL A 33 20.375 -11.303 -12.088 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.714 -10.097 -14.182 1.00 64.44 C ATOM 0 HA VAL A 33 17.552 -11.615 -11.981 1.00 22.01 H new ATOM 0 HB VAL A 33 18.967 -9.710 -12.225 1.00 32.31 H new ATOM 0 HG11 VAL A 33 21.235 -10.640 -11.998 1.00 3.23 H new ATOM 0 HG12 VAL A 33 20.036 -11.595 -11.094 1.00 3.23 H new ATOM 0 HG13 VAL A 33 20.660 -12.192 -12.650 1.00 3.23 H new ATOM 0 HG21 VAL A 33 20.583 -9.450 -14.063 1.00 64.44 H new ATOM 0 HG22 VAL A 33 19.981 -10.954 -14.800 1.00 64.44 H new ATOM 0 HG23 VAL A 33 18.910 -9.540 -14.662 1.00 64.44 H new ATOM 536 N CYS A 34 16.409 -9.766 -13.483 1.00 44.23 N ATOM 537 CA CYS A 34 15.438 -9.057 -14.307 1.00 2.34 C ATOM 538 C CYS A 34 16.128 -8.324 -15.453 1.00 74.42 C ATOM 539 O CYS A 34 17.260 -7.861 -15.316 1.00 63.45 O ATOM 540 CB CYS A 34 14.645 -8.063 -13.455 1.00 12.11 C ATOM 541 SG CYS A 34 13.627 -8.840 -12.160 1.00 33.54 S ATOM 0 H CYS A 34 16.561 -9.355 -12.562 1.00 44.23 H new ATOM 0 HA CYS A 34 14.753 -9.791 -14.730 1.00 2.34 H new ATOM 0 HB2 CYS A 34 15.341 -7.367 -12.986 1.00 12.11 H new ATOM 0 HB3 CYS A 34 13.998 -7.477 -14.108 1.00 12.11 H new ATOM 546 N VAL A 35 15.437 -8.222 -16.584 1.00 52.22 N ATOM 547 CA VAL A 35 15.982 -7.544 -17.755 1.00 73.22 C ATOM 548 C VAL A 35 14.926 -6.677 -18.429 1.00 34.14 C ATOM 549 O VAL A 35 13.728 -6.954 -18.369 1.00 74.20 O ATOM 550 CB VAL A 35 16.536 -8.551 -18.780 1.00 22.11 C ATOM 551 CG1 VAL A 35 17.732 -9.295 -18.205 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.449 -9.525 -19.210 1.00 13.23 C ATOM 0 H VAL A 35 14.499 -8.600 -16.714 1.00 52.22 H new ATOM 0 HA VAL A 35 16.797 -6.911 -17.403 1.00 73.22 H new ATOM 0 HB VAL A 35 16.869 -8.001 -19.660 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.110 -10.002 -18.943 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.516 -8.582 -17.951 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.428 -9.835 -17.308 1.00 55.34 H new ATOM 0 HG21 VAL A 35 15.858 -10.230 -19.934 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.084 -10.070 -18.340 1.00 13.23 H new ATOM 0 HG23 VAL A 35 14.626 -8.974 -19.664 1.00 13.23 H new ATOM 562 N PRO A 36 15.378 -5.600 -19.091 1.00 14.42 N ATOM 563 CA PRO A 36 14.487 -4.671 -19.792 1.00 15.12 C ATOM 564 C PRO A 36 13.862 -5.294 -21.036 1.00 33.54 C ATOM 565 O PRO A 36 14.554 -5.907 -21.848 1.00 61.25 O ATOM 566 CB PRO A 36 15.414 -3.516 -20.180 1.00 24.35 C ATOM 567 CG PRO A 36 16.771 -4.128 -20.249 1.00 33.43 C ATOM 568 CD PRO A 36 16.792 -5.209 -19.205 1.00 44.32 C ATOM 0 HA PRO A 36 13.643 -4.369 -19.172 1.00 15.12 H new ATOM 0 HB2 PRO A 36 15.126 -3.082 -21.137 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.378 -2.714 -19.442 1.00 24.35 H new ATOM 0 HG2 PRO A 36 16.964 -4.539 -21.240 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.544 -3.385 -20.056 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.418 -6.048 -19.508 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.186 -4.844 -18.256 1.00 44.32 H new ATOM 576 N ILE A 37 12.551 -5.131 -21.178 1.00 43.04 N ATOM 577 CA ILE A 37 11.834 -5.676 -22.323 1.00 30.13 C ATOM 578 C ILE A 37 11.911 -4.734 -23.520 1.00 62.14 C ATOM 579 O ILE A 37 11.667 -3.532 -23.411 1.00 13.55 O ATOM 580 CB ILE A 37 10.354 -5.941 -21.987 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.240 -6.941 -20.836 1.00 32.33 C ATOM 582 CG2 ILE A 37 9.615 -6.451 -23.215 1.00 52.54 C ATOM 583 CD1 ILE A 37 8.997 -6.755 -19.994 1.00 30.21 C ATOM 0 H ILE A 37 11.964 -4.626 -20.514 1.00 43.04 H new ATOM 0 HA ILE A 37 12.316 -6.621 -22.576 1.00 30.13 H new ATOM 0 HB ILE A 37 9.895 -5.003 -21.674 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.246 -7.952 -21.242 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.119 -6.849 -20.197 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.571 -6.634 -22.961 1.00 52.54 H new ATOM 0 HG22 ILE A 37 9.671 -5.706 -24.009 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.073 -7.379 -23.556 1.00 52.54 H new ATOM 0 HD11 ILE A 37 8.983 -7.499 -19.197 1.00 30.21 H new ATOM 0 HD12 ILE A 37 8.999 -5.756 -19.558 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.112 -6.876 -20.619 1.00 30.21 H new ATOM 595 N PRO A 38 12.258 -5.291 -24.690 1.00 44.01 N ATOM 596 CA PRO A 38 12.374 -4.519 -25.930 1.00 45.20 C ATOM 597 C PRO A 38 11.019 -4.043 -26.446 1.00 54.33 C ATOM 598 O PRO A 38 10.061 -4.813 -26.503 1.00 60.25 O ATOM 599 CB PRO A 38 12.999 -5.514 -26.911 1.00 73.53 C ATOM 600 CG PRO A 38 12.612 -6.854 -26.388 1.00 4.32 C ATOM 601 CD PRO A 38 12.563 -6.717 -24.891 1.00 74.43 C ATOM 0 HA PRO A 38 12.961 -3.611 -25.791 1.00 45.20 H new ATOM 0 HB2 PRO A 38 12.625 -5.361 -27.923 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.083 -5.403 -26.952 1.00 73.53 H new ATOM 0 HG2 PRO A 38 11.644 -7.162 -26.783 1.00 4.32 H new ATOM 0 HG3 PRO A 38 13.335 -7.613 -26.687 1.00 4.32 H new ATOM 0 HD2 PRO A 38 11.797 -7.357 -24.454 1.00 74.43 H new ATOM 0 HD3 PRO A 38 13.511 -6.994 -24.431 1.00 74.43 H new ATOM 609 N GLY A 39 10.948 -2.770 -26.820 1.00 4.32 N ATOM 610 CA GLY A 39 9.706 -2.214 -27.327 1.00 65.10 C ATOM 611 C GLY A 39 8.683 -1.988 -26.232 1.00 13.00 C ATOM 612 O GLY A 39 7.542 -1.619 -26.505 1.00 24.44 O ATOM 0 H GLY A 39 11.727 -2.113 -26.781 1.00 4.32 H new ATOM 0 HA2 GLY A 39 9.913 -1.268 -27.828 1.00 65.10 H new ATOM 0 HA3 GLY A 39 9.289 -2.887 -28.076 1.00 65.10 H new ATOM 616 N PHE A 40 9.092 -2.212 -24.987 1.00 1.42 N ATOM 617 CA PHE A 40 8.201 -2.033 -23.846 1.00 63.23 C ATOM 618 C PHE A 40 7.650 -0.610 -23.804 1.00 75.24 C ATOM 619 O PHE A 40 8.336 0.344 -24.172 1.00 4.41 O ATOM 620 CB PHE A 40 8.939 -2.346 -22.542 1.00 21.42 C ATOM 621 CG PHE A 40 8.254 -1.802 -21.321 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.067 -2.357 -20.872 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.797 -0.736 -20.623 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.434 -1.859 -19.749 1.00 25.44 C ATOM 625 CE2 PHE A 40 8.169 -0.234 -19.499 1.00 1.00 C ATOM 626 CZ PHE A 40 6.985 -0.797 -19.061 1.00 62.30 C ATOM 0 H PHE A 40 10.034 -2.518 -24.743 1.00 1.42 H new ATOM 0 HA PHE A 40 7.365 -2.724 -23.957 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.040 -3.427 -22.441 1.00 21.42 H new ATOM 0 HB3 PHE A 40 9.947 -1.935 -22.597 1.00 21.42 H new ATOM 0 HD1 PHE A 40 6.631 -3.189 -21.406 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.722 -0.292 -20.961 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.509 -2.301 -19.410 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.603 0.597 -18.963 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.492 -0.407 -18.183 1.00 62.30 H new ATOM 636 N CYS A 41 6.408 -0.477 -23.354 1.00 41.12 N ATOM 637 CA CYS A 41 5.762 0.827 -23.264 1.00 52.51 C ATOM 638 C CYS A 41 4.585 0.786 -22.294 1.00 43.12 C ATOM 639 O CYS A 41 4.383 -0.202 -21.587 1.00 21.44 O ATOM 640 CB CYS A 41 5.284 1.280 -24.645 1.00 65.44 C ATOM 641 SG CYS A 41 3.842 0.359 -25.271 1.00 51.34 S ATOM 0 H CYS A 41 5.828 -1.257 -23.045 1.00 41.12 H new ATOM 0 HA CYS A 41 6.494 1.542 -22.888 1.00 52.51 H new ATOM 0 HB2 CYS A 41 5.034 2.340 -24.602 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.105 1.175 -25.354 1.00 65.44 H new ATOM 646 N LEU A 42 3.810 1.864 -22.267 1.00 12.45 N ATOM 647 CA LEU A 42 2.652 1.952 -21.384 1.00 22.41 C ATOM 648 C LEU A 42 1.392 2.297 -22.172 1.00 51.03 C ATOM 649 O LEU A 42 1.451 2.560 -23.374 1.00 23.33 O ATOM 650 CB LEU A 42 2.891 3.003 -20.299 1.00 3.12 C ATOM 651 CG LEU A 42 4.277 2.997 -19.652 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.425 4.169 -18.696 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.522 1.680 -18.929 1.00 64.35 C ATOM 0 H LEU A 42 3.962 2.690 -22.846 1.00 12.45 H new ATOM 0 HA LEU A 42 2.510 0.979 -20.914 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.718 3.988 -20.732 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.146 2.864 -19.516 1.00 3.12 H new ATOM 0 HG LEU A 42 5.025 3.101 -20.438 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.417 4.148 -18.245 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.294 5.103 -19.242 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.670 4.098 -17.913 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.513 1.693 -18.475 1.00 64.35 H new ATOM 0 HD22 LEU A 42 3.769 1.545 -18.153 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.460 0.857 -19.641 1.00 64.35 H new ATOM 665 N VAL A 43 0.252 2.295 -21.488 1.00 43.30 N ATOM 666 CA VAL A 43 -1.021 2.610 -22.122 1.00 31.01 C ATOM 667 C VAL A 43 -1.637 3.870 -21.524 1.00 54.02 C ATOM 668 O VAL A 43 -1.032 4.528 -20.677 1.00 1.44 O ATOM 669 CB VAL A 43 -2.022 1.448 -21.981 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.559 0.244 -22.787 1.00 24.03 C ATOM 671 CG2 VAL A 43 -2.208 1.080 -20.517 1.00 2.01 C ATOM 0 H VAL A 43 0.185 2.078 -20.494 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.814 2.776 -23.179 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.985 1.771 -22.376 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -2.279 -0.567 -22.675 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.482 0.518 -23.839 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.584 -0.083 -22.425 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.918 0.257 -20.436 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -1.251 0.776 -20.094 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.588 1.943 -19.970 1.00 2.01 H new ATOM 681 N LYS A 44 -2.843 4.203 -21.972 1.00 2.34 N ATOM 682 CA LYS A 44 -3.542 5.384 -21.480 1.00 53.21 C ATOM 683 C LYS A 44 -4.250 5.088 -20.162 1.00 52.14 C ATOM 684 O LYS A 44 -4.946 5.944 -19.614 1.00 22.22 O ATOM 685 CB LYS A 44 -4.557 5.870 -22.518 1.00 61.32 C ATOM 686 CG LYS A 44 -5.744 4.937 -22.690 1.00 71.24 C ATOM 687 CD LYS A 44 -5.988 4.610 -24.153 1.00 71.12 C ATOM 688 CE LYS A 44 -7.182 3.684 -24.327 1.00 11.52 C ATOM 689 NZ LYS A 44 -8.470 4.387 -24.076 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.356 3.671 -22.675 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.804 6.167 -21.308 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -4.919 6.856 -22.226 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.055 5.987 -23.478 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.567 4.016 -22.135 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.636 5.399 -22.266 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -6.157 5.532 -24.709 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -5.099 4.142 -24.575 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -7.182 3.277 -25.338 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -7.090 2.840 -23.643 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -9.259 3.722 -24.205 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -8.481 4.754 -23.103 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -8.570 5.177 -24.745 1.00 43.31 H new ATOM 703 N TRP A 45 -4.066 3.874 -19.656 1.00 61.52 N ATOM 704 CA TRP A 45 -4.686 3.467 -18.401 1.00 74.50 C ATOM 705 C TRP A 45 -3.636 2.982 -17.408 1.00 42.02 C ATOM 706 O TRP A 45 -3.956 2.302 -16.432 1.00 73.52 O ATOM 707 CB TRP A 45 -5.716 2.365 -18.651 1.00 42.20 C ATOM 708 CG TRP A 45 -6.934 2.846 -19.379 1.00 43.15 C ATOM 709 CD1 TRP A 45 -7.221 2.668 -20.703 1.00 21.34 C ATOM 710 CD2 TRP A 45 -8.029 3.584 -18.826 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.427 3.252 -21.006 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.943 3.820 -19.871 1.00 25.41 C ATOM 713 CE3 TRP A 45 -8.326 4.068 -17.549 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -10.132 4.519 -19.676 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -9.506 4.762 -17.358 1.00 34.23 C ATOM 716 CH2 TRP A 45 -10.397 4.981 -18.416 1.00 24.53 C ATOM 0 H TRP A 45 -3.492 3.154 -20.096 1.00 61.52 H new ATOM 0 HA TRP A 45 -5.189 4.335 -17.975 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -5.250 1.565 -19.226 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -6.018 1.936 -17.696 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.592 2.145 -21.408 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.867 3.261 -21.926 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.646 3.903 -16.726 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.820 4.690 -20.491 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.745 5.142 -16.376 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -11.312 5.526 -18.233 1.00 24.53 H new ATOM 727 N LYS A 46 -2.379 3.334 -17.661 1.00 42.21 N ATOM 728 CA LYS A 46 -1.281 2.936 -16.788 1.00 51.21 C ATOM 729 C LYS A 46 -0.629 4.156 -16.145 1.00 0.41 C ATOM 730 O LYS A 46 -0.575 5.229 -16.743 1.00 73.52 O ATOM 731 CB LYS A 46 -0.238 2.142 -17.577 1.00 62.45 C ATOM 732 CG LYS A 46 -0.607 0.684 -17.778 1.00 61.44 C ATOM 733 CD LYS A 46 0.170 -0.223 -16.837 1.00 44.12 C ATOM 734 CE LYS A 46 0.586 -1.514 -17.526 1.00 21.31 C ATOM 735 NZ LYS A 46 1.148 -2.500 -16.561 1.00 41.31 N1+ ATOM 0 H LYS A 46 -2.096 3.895 -18.465 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.687 2.304 -15.998 1.00 51.21 H new ATOM 0 HB2 LYS A 46 -0.098 2.610 -18.551 1.00 62.45 H new ATOM 0 HB3 LYS A 46 0.718 2.197 -17.057 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.676 0.552 -17.612 1.00 61.44 H new ATOM 0 HG3 LYS A 46 -0.407 0.396 -18.810 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.056 0.299 -16.475 1.00 44.12 H new ATOM 0 HD3 LYS A 46 -0.442 -0.455 -15.965 1.00 44.12 H new ATOM 0 HE2 LYS A 46 -0.276 -1.950 -18.031 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.328 -1.294 -18.294 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 1.420 -3.366 -17.068 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 1.985 -2.093 -16.097 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 0.432 -2.730 -15.843 1.00 41.31 H new ATOM 749 N GLN A 47 -0.133 3.980 -14.923 1.00 64.53 N ATOM 750 CA GLN A 47 0.516 5.067 -14.201 1.00 74.13 C ATOM 751 C GLN A 47 1.638 5.680 -15.032 1.00 13.14 C ATOM 752 O GLN A 47 2.381 4.970 -15.712 1.00 23.10 O ATOM 753 CB GLN A 47 1.071 4.561 -12.868 1.00 24.11 C ATOM 754 CG GLN A 47 0.211 4.930 -11.671 1.00 62.21 C ATOM 755 CD GLN A 47 0.338 3.938 -10.531 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.174 3.035 -10.570 1.00 23.43 O ATOM 757 NE2 GLN A 47 -0.493 4.100 -9.509 1.00 45.00 N ATOM 0 H GLN A 47 -0.169 3.097 -14.414 1.00 64.53 H new ATOM 0 HA GLN A 47 -0.230 5.838 -14.008 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.169 3.476 -12.913 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.073 4.966 -12.724 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.494 5.922 -11.318 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.832 4.988 -11.982 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -1.170 4.862 -9.518 1.00 45.00 H new ATOM 0 HE22 GLN A 47 -0.454 3.462 -8.714 1.00 45.00 H new ATOM 766 N CYS A 48 1.757 7.002 -14.973 1.00 31.24 N ATOM 767 CA CYS A 48 2.788 7.712 -15.722 1.00 22.31 C ATOM 768 C CYS A 48 3.923 8.150 -14.802 1.00 55.30 C ATOM 769 O CYS A 48 5.038 8.410 -15.254 1.00 50.32 O ATOM 770 CB CYS A 48 2.188 8.931 -16.425 1.00 73.10 C ATOM 771 SG CYS A 48 1.912 10.361 -15.331 1.00 25.31 S ATOM 0 H CYS A 48 1.152 7.604 -14.414 1.00 31.24 H new ATOM 0 HA CYS A 48 3.192 7.031 -16.471 1.00 22.31 H new ATOM 0 HB2 CYS A 48 2.850 9.231 -17.237 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.239 8.645 -16.877 1.00 73.10 H new ATOM 776 N ASP A 49 3.632 8.229 -13.507 1.00 45.13 N ATOM 777 CA ASP A 49 4.628 8.634 -12.523 1.00 34.44 C ATOM 778 C ASP A 49 5.909 7.820 -12.680 1.00 31.03 C ATOM 779 O ASP A 49 5.908 6.602 -12.511 1.00 25.13 O ATOM 780 CB ASP A 49 4.073 8.467 -11.107 1.00 20.02 C ATOM 781 CG ASP A 49 4.539 9.564 -10.170 1.00 23.14 C ATOM 782 OD1 ASP A 49 4.441 10.750 -10.550 1.00 10.54 O1- ATOM 783 OD2 ASP A 49 5.000 9.236 -9.057 1.00 41.44 O ATOM 0 H ASP A 49 2.714 8.018 -13.115 1.00 45.13 H new ATOM 0 HA ASP A 49 4.864 9.685 -12.691 1.00 34.44 H new ATOM 0 HB2 ASP A 49 2.984 8.464 -11.145 1.00 20.02 H new ATOM 0 HB3 ASP A 49 4.381 7.499 -10.711 1.00 20.02 H new ATOM 788 N GLY A 50 7.002 8.504 -13.005 1.00 64.44 N ATOM 789 CA GLY A 50 8.275 7.829 -13.181 1.00 42.12 C ATOM 790 C GLY A 50 8.493 7.365 -14.608 1.00 40.31 C ATOM 791 O GLY A 50 9.625 7.323 -15.087 1.00 15.21 O ATOM 0 H GLY A 50 7.029 9.513 -13.150 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.083 8.502 -12.894 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.323 6.970 -12.512 1.00 42.12 H new ATOM 795 N ARG A 51 7.405 7.015 -15.287 1.00 1.11 N ATOM 796 CA ARG A 51 7.484 6.549 -16.666 1.00 3.05 C ATOM 797 C ARG A 51 6.851 7.560 -17.618 1.00 2.25 C ATOM 798 O ARG A 51 6.162 7.186 -18.567 1.00 3.34 O ATOM 799 CB ARG A 51 6.788 5.194 -16.810 1.00 51.11 C ATOM 800 CG ARG A 51 7.387 4.107 -15.934 1.00 20.31 C ATOM 801 CD ARG A 51 8.834 3.821 -16.310 1.00 11.03 C ATOM 802 NE ARG A 51 9.772 4.613 -15.520 1.00 71.21 N ATOM 803 CZ ARG A 51 11.064 4.721 -15.806 1.00 71.51 C ATOM 804 NH1 ARG A 51 11.569 4.090 -16.858 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 11.855 5.461 -15.038 1.00 71.12 N ATOM 0 H ARG A 51 6.460 7.045 -14.905 1.00 1.11 H new ATOM 0 HA ARG A 51 8.537 6.439 -16.926 1.00 3.05 H new ATOM 0 HB2 ARG A 51 5.733 5.309 -16.562 1.00 51.11 H new ATOM 0 HB3 ARG A 51 6.838 4.878 -17.852 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.335 4.411 -14.889 1.00 20.31 H new ATOM 0 HG3 ARG A 51 6.798 3.195 -16.030 1.00 20.31 H new ATOM 0 HD2 ARG A 51 9.043 2.761 -16.165 1.00 11.03 H new ATOM 0 HD3 ARG A 51 8.982 4.034 -17.369 1.00 11.03 H new ATOM 0 HE ARG A 51 9.415 5.110 -14.704 1.00 71.21 H new ATOM 0 HH11 ARG A 51 10.964 3.520 -17.450 1.00 5.32 H new ATOM 0 HH12 ARG A 51 12.562 4.175 -17.075 1.00 5.32 H new ATOM 0 HH21 ARG A 51 11.470 5.947 -14.228 1.00 71.12 H new ATOM 0 HH22 ARG A 51 12.848 5.544 -15.258 1.00 71.12 H new ATOM 819 N GLU A 52 7.092 8.842 -17.357 1.00 24.42 N ATOM 820 CA GLU A 52 6.544 9.906 -18.191 1.00 31.15 C ATOM 821 C GLU A 52 7.162 9.876 -19.586 1.00 45.14 C ATOM 822 O GLU A 52 6.664 10.520 -20.510 1.00 54.45 O ATOM 823 CB GLU A 52 6.789 11.270 -17.541 1.00 70.10 C ATOM 824 CG GLU A 52 8.261 11.594 -17.346 1.00 13.21 C ATOM 825 CD GLU A 52 8.506 12.494 -16.150 1.00 41.43 C ATOM 826 OE1 GLU A 52 8.270 12.044 -15.010 1.00 51.44 O1- ATOM 827 OE2 GLU A 52 8.933 13.650 -16.356 1.00 61.42 O ATOM 0 H GLU A 52 7.662 9.168 -16.576 1.00 24.42 H new ATOM 0 HA GLU A 52 5.470 9.744 -18.285 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.333 12.045 -18.158 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.288 11.298 -16.573 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.820 10.667 -17.219 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.645 12.077 -18.244 1.00 13.21 H new ATOM 834 N ARG A 53 8.249 9.125 -19.731 1.00 4.13 N ATOM 835 CA ARG A 53 8.934 9.013 -21.012 1.00 53.25 C ATOM 836 C ARG A 53 9.059 7.552 -21.435 1.00 61.40 C ATOM 837 O ARG A 53 9.872 7.211 -22.295 1.00 72.20 O ATOM 838 CB ARG A 53 10.323 9.649 -20.928 1.00 72.43 C ATOM 839 CG ARG A 53 11.387 8.721 -20.365 1.00 65.33 C ATOM 840 CD ARG A 53 12.615 9.493 -19.908 1.00 3.24 C ATOM 841 NE ARG A 53 13.659 8.608 -19.397 1.00 34.41 N ATOM 842 CZ ARG A 53 14.835 9.039 -18.957 1.00 52.53 C ATOM 843 NH1 ARG A 53 15.116 10.334 -18.962 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 15.733 8.172 -18.506 1.00 14.35 N ATOM 0 H ARG A 53 8.674 8.585 -18.977 1.00 4.13 H new ATOM 0 HA ARG A 53 8.343 9.542 -21.760 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.626 9.972 -21.924 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.267 10.542 -20.306 1.00 72.43 H new ATOM 0 HG2 ARG A 53 10.975 8.160 -19.526 1.00 65.33 H new ATOM 0 HG3 ARG A 53 11.675 7.993 -21.124 1.00 65.33 H new ATOM 0 HD2 ARG A 53 13.009 10.074 -20.742 1.00 3.24 H new ATOM 0 HD3 ARG A 53 12.329 10.202 -19.131 1.00 3.24 H new ATOM 0 HE ARG A 53 13.474 7.605 -19.377 1.00 34.41 H new ATOM 0 HH11 ARG A 53 14.427 11.004 -19.305 1.00 75.13 H new ATOM 0 HH12 ARG A 53 16.021 10.661 -18.623 1.00 75.13 H new ATOM 0 HH21 ARG A 53 15.520 7.175 -18.498 1.00 14.35 H new ATOM 0 HH22 ARG A 53 16.637 8.503 -18.168 1.00 14.35 H new ATOM 858 N ASP A 54 8.247 6.693 -20.827 1.00 54.44 N ATOM 859 CA ASP A 54 8.264 5.270 -21.141 1.00 31.21 C ATOM 860 C ASP A 54 6.998 4.863 -21.887 1.00 61.13 C ATOM 861 O ASP A 54 6.979 3.854 -22.595 1.00 60.01 O ATOM 862 CB ASP A 54 8.407 4.445 -19.861 1.00 61.24 C ATOM 863 CG ASP A 54 9.349 3.270 -20.031 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.106 2.440 -20.933 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 10.328 3.179 -19.262 1.00 42.13 O ATOM 0 H ASP A 54 7.568 6.959 -20.113 1.00 54.44 H new ATOM 0 HA ASP A 54 9.121 5.075 -21.786 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.772 5.086 -19.058 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.426 4.079 -19.557 1.00 61.24 H new ATOM 870 N CYS A 55 5.941 5.651 -21.723 1.00 51.44 N ATOM 871 CA CYS A 55 4.669 5.372 -22.378 1.00 52.31 C ATOM 872 C CYS A 55 4.867 5.140 -23.873 1.00 63.35 C ATOM 873 O CYS A 55 5.918 5.460 -24.428 1.00 61.14 O ATOM 874 CB CYS A 55 3.692 6.528 -22.154 1.00 15.01 C ATOM 875 SG CYS A 55 3.423 6.946 -20.402 1.00 50.34 S ATOM 0 H CYS A 55 5.940 6.489 -21.141 1.00 51.44 H new ATOM 0 HA CYS A 55 4.254 4.465 -21.940 1.00 52.31 H new ATOM 0 HB2 CYS A 55 4.065 7.411 -22.674 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.734 6.273 -22.607 1.00 15.01 H new ATOM 880 N CYS A 56 3.848 4.583 -24.520 1.00 32.14 N ATOM 881 CA CYS A 56 3.908 4.308 -25.950 1.00 3.14 C ATOM 882 C CYS A 56 3.959 5.605 -26.752 1.00 52.12 C ATOM 883 O CYS A 56 3.946 6.698 -26.185 1.00 1.22 O ATOM 884 CB CYS A 56 2.700 3.475 -26.382 1.00 72.45 C ATOM 885 SG CYS A 56 3.020 1.684 -26.458 1.00 3.31 S ATOM 0 H CYS A 56 2.970 4.313 -24.076 1.00 32.14 H new ATOM 0 HA CYS A 56 4.819 3.743 -26.148 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.880 3.657 -25.688 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.369 3.816 -27.363 1.00 72.45 H new ATOM 890 N ALA A 57 4.015 5.477 -28.073 1.00 24.11 N ATOM 891 CA ALA A 57 4.065 6.637 -28.953 1.00 42.23 C ATOM 892 C ALA A 57 2.718 7.354 -28.993 1.00 72.42 C ATOM 893 O ALA A 57 1.690 6.748 -29.289 1.00 32.44 O ATOM 894 CB ALA A 57 4.484 6.220 -30.355 1.00 3.21 C ATOM 0 H ALA A 57 4.027 4.580 -28.558 1.00 24.11 H new ATOM 0 HA ALA A 57 4.806 7.331 -28.556 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.517 7.097 -31.001 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.471 5.760 -30.318 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.764 5.504 -30.752 1.00 3.21 H new ATOM 900 N GLY A 58 2.734 8.649 -28.690 1.00 45.51 N ATOM 901 CA GLY A 58 1.508 9.426 -28.696 1.00 33.35 C ATOM 902 C GLY A 58 0.970 9.669 -27.301 1.00 32.21 C ATOM 903 O GLY A 58 0.169 10.581 -27.086 1.00 4.20 O ATOM 0 H GLY A 58 3.573 9.173 -28.441 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.691 10.384 -29.184 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.754 8.906 -29.287 1.00 33.35 H new ATOM 907 N LEU A 59 1.405 8.851 -26.349 1.00 62.12 N ATOM 908 CA LEU A 59 0.961 8.980 -24.965 1.00 12.44 C ATOM 909 C LEU A 59 1.741 10.072 -24.242 1.00 51.41 C ATOM 910 O LEU A 59 2.710 10.613 -24.775 1.00 13.31 O ATOM 911 CB LEU A 59 1.122 7.649 -24.230 1.00 0.22 C ATOM 912 CG LEU A 59 0.061 6.588 -24.522 1.00 50.25 C ATOM 913 CD1 LEU A 59 0.349 5.316 -23.739 1.00 1.55 C ATOM 914 CD2 LEU A 59 -1.327 7.117 -24.191 1.00 50.20 C ATOM 0 H LEU A 59 2.065 8.091 -26.510 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.093 9.258 -24.972 1.00 12.44 H new ATOM 0 HB2 LEU A 59 2.099 7.235 -24.479 1.00 0.22 H new ATOM 0 HB3 LEU A 59 1.124 7.847 -23.158 1.00 0.22 H new ATOM 0 HG LEU A 59 0.094 6.351 -25.585 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -0.416 4.572 -23.959 1.00 1.55 H new ATOM 0 HD12 LEU A 59 1.326 4.927 -24.024 1.00 1.55 H new ATOM 0 HD13 LEU A 59 0.344 5.537 -22.672 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -2.070 6.349 -24.405 1.00 50.20 H new ATOM 0 HD22 LEU A 59 -1.373 7.382 -23.135 1.00 50.20 H new ATOM 0 HD23 LEU A 59 -1.534 8.000 -24.796 1.00 50.20 H new ATOM 926 N GLU A 60 1.313 10.390 -23.024 1.00 13.01 N ATOM 927 CA GLU A 60 1.974 11.417 -22.227 1.00 5.33 C ATOM 928 C GLU A 60 1.568 11.313 -20.760 1.00 35.33 C ATOM 929 O GLU A 60 0.521 10.752 -20.432 1.00 50.25 O ATOM 930 CB GLU A 60 1.633 12.809 -22.763 1.00 50.33 C ATOM 931 CG GLU A 60 0.190 13.218 -22.523 1.00 41.10 C ATOM 932 CD GLU A 60 -0.323 14.190 -23.567 1.00 3.12 C ATOM 933 OE1 GLU A 60 -0.526 13.767 -24.724 1.00 2.21 O1- ATOM 934 OE2 GLU A 60 -0.522 15.375 -23.225 1.00 52.34 O ATOM 0 H GLU A 60 0.513 9.952 -22.568 1.00 13.01 H new ATOM 0 HA GLU A 60 3.050 11.260 -22.301 1.00 5.33 H new ATOM 0 HB2 GLU A 60 2.292 13.541 -22.295 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.836 12.836 -23.834 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.440 12.328 -22.520 1.00 41.10 H new ATOM 0 HG3 GLU A 60 0.105 13.673 -21.536 1.00 41.10 H new ATOM 941 N CYS A 61 2.403 11.855 -19.880 1.00 32.21 N ATOM 942 CA CYS A 61 2.133 11.822 -18.448 1.00 32.23 C ATOM 943 C CYS A 61 0.930 12.694 -18.102 1.00 41.14 C ATOM 944 O CYS A 61 1.056 13.907 -17.937 1.00 25.31 O ATOM 945 CB CYS A 61 3.361 12.295 -17.666 1.00 74.11 C ATOM 946 SG CYS A 61 3.415 11.710 -15.942 1.00 3.45 S ATOM 0 H CYS A 61 3.273 12.323 -20.134 1.00 32.21 H new ATOM 0 HA CYS A 61 1.906 10.793 -18.169 1.00 32.23 H new ATOM 0 HB2 CYS A 61 4.260 11.956 -18.182 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.383 13.385 -17.670 1.00 74.11 H new ATOM 951 N TRP A 62 -0.235 12.066 -17.993 1.00 31.21 N ATOM 952 CA TRP A 62 -1.462 12.784 -17.665 1.00 62.54 C ATOM 953 C TRP A 62 -1.552 13.053 -16.168 1.00 11.34 C ATOM 954 O TRP A 62 -1.333 12.158 -15.350 1.00 63.25 O ATOM 955 CB TRP A 62 -2.683 11.986 -18.127 1.00 22.53 C ATOM 956 CG TRP A 62 -3.901 12.833 -18.337 1.00 0.54 C ATOM 957 CD1 TRP A 62 -3.967 14.196 -18.306 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.229 12.371 -18.608 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.255 14.611 -18.542 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.049 13.510 -18.732 1.00 12.12 C ATOM 961 CE3 TRP A 62 -5.805 11.107 -18.762 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.412 13.420 -18.999 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.159 11.019 -19.026 1.00 22.24 C ATOM 964 CH2 TRP A 62 -7.950 12.170 -19.143 1.00 43.24 C ATOM 0 H TRP A 62 -0.356 11.062 -18.127 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.444 13.741 -18.186 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.442 11.472 -19.058 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -2.907 11.217 -17.387 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.129 14.852 -18.123 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -5.569 15.581 -18.571 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.203 10.215 -18.676 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.024 14.306 -19.089 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.615 10.047 -19.144 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.005 12.068 -19.351 1.00 43.24 H new ATOM 975 N LYS A 63 -1.877 14.291 -15.811 1.00 23.40 N ATOM 976 CA LYS A 63 -1.997 14.680 -14.411 1.00 52.14 C ATOM 977 C LYS A 63 -3.462 14.749 -13.990 1.00 24.33 C ATOM 978 O LYS A 63 -4.143 15.742 -14.244 1.00 41.02 O ATOM 979 CB LYS A 63 -1.322 16.032 -14.175 1.00 44.12 C ATOM 980 CG LYS A 63 -0.706 16.173 -12.794 1.00 53.51 C ATOM 981 CD LYS A 63 -1.728 16.645 -11.773 1.00 4.40 C ATOM 982 CE LYS A 63 -2.051 18.122 -11.951 1.00 40.12 C ATOM 983 NZ LYS A 63 -2.722 18.691 -10.751 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.062 15.044 -16.474 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.498 13.923 -13.805 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.546 16.177 -14.926 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.056 16.825 -14.319 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.292 15.215 -12.480 1.00 53.51 H new ATOM 0 HG3 LYS A 63 0.122 16.880 -12.835 1.00 53.51 H new ATOM 0 HD2 LYS A 63 -2.641 16.057 -11.871 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -1.345 16.474 -10.767 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -1.132 18.673 -12.149 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -2.694 18.251 -12.822 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -2.925 19.698 -10.912 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -3.612 18.182 -10.577 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 -2.098 18.591 -9.925 1.00 71.35 H new ATOM 997 N ARG A 64 -3.939 13.690 -13.345 1.00 23.41 N ATOM 998 CA ARG A 64 -5.322 13.632 -12.889 1.00 20.52 C ATOM 999 C ARG A 64 -5.388 13.482 -11.371 1.00 15.01 C ATOM 1000 O ARG A 64 -4.722 12.624 -10.793 1.00 71.20 O ATOM 1001 CB ARG A 64 -6.054 12.468 -13.560 1.00 61.21 C ATOM 1002 CG ARG A 64 -6.972 12.898 -14.693 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.228 11.758 -15.666 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.554 11.174 -15.487 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.670 11.730 -15.949 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -9.618 12.876 -16.613 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -10.840 11.137 -15.746 1.00 55.42 N ATOM 0 H ARG A 64 -3.388 12.860 -13.126 1.00 23.41 H new ATOM 0 HA ARG A 64 -5.810 14.567 -13.166 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.319 11.762 -13.947 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.641 11.938 -12.810 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -7.919 13.247 -14.282 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.526 13.739 -15.225 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -7.128 12.124 -16.688 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.470 10.987 -15.528 1.00 21.45 H new ATOM 0 HE ARG A 64 -8.628 10.292 -14.980 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -8.720 13.334 -16.771 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -10.476 13.300 -16.966 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -10.883 10.255 -15.236 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -11.696 11.563 -16.100 1.00 55.42 H new ATOM 1021 N SER A 65 -6.197 14.322 -10.734 1.00 20.12 N ATOM 1022 CA SER A 65 -6.347 14.286 -9.283 1.00 63.33 C ATOM 1023 C SER A 65 -7.821 14.302 -8.890 1.00 1.01 C ATOM 1024 O SER A 65 -8.616 15.055 -9.451 1.00 23.41 O ATOM 1025 CB SER A 65 -5.623 15.473 -8.645 1.00 25.02 C ATOM 1026 OG SER A 65 -6.449 16.624 -8.628 1.00 51.35 O ATOM 0 H SER A 65 -6.759 15.036 -11.199 1.00 20.12 H new ATOM 0 HA SER A 65 -5.902 13.360 -8.918 1.00 63.33 H new ATOM 0 HB2 SER A 65 -5.327 15.218 -7.627 1.00 25.02 H new ATOM 0 HB3 SER A 65 -4.709 15.686 -9.199 1.00 25.02 H new ATOM 0 HG SER A 65 -5.964 17.368 -8.214 1.00 51.35 H new ATOM 1032 N GLY A 66 -8.177 13.466 -7.919 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.554 13.399 -7.466 1.00 32.50 C ATOM 1034 C GLY A 66 -10.223 12.091 -7.835 1.00 23.21 C ATOM 1035 O GLY A 66 -11.208 11.693 -7.215 1.00 21.34 O ATOM 0 H GLY A 66 -7.536 12.834 -7.438 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.584 13.526 -6.384 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -10.116 14.226 -7.899 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.688 11.421 -8.851 1.00 74.50 N ATOM 1040 CA ASN A 67 -10.242 10.150 -9.305 1.00 52.31 C ATOM 1041 C ASN A 67 -9.276 9.004 -9.023 1.00 13.21 C ATOM 1042 O ASN A 67 -9.658 7.979 -8.458 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.556 10.212 -10.801 1.00 3.14 C ATOM 1044 CG ASN A 67 -11.435 9.063 -11.255 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -11.863 8.238 -10.448 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -11.711 9.006 -12.553 1.00 50.12 N ATOM 0 H ASN A 67 -8.872 11.737 -9.375 1.00 74.50 H new ATOM 0 HA ASN A 67 -11.165 9.967 -8.755 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -11.052 11.156 -11.027 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -9.624 10.198 -11.366 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -12.300 8.257 -12.917 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -11.334 9.712 -13.186 1.00 50.12 H new ATOM 1053 N LYS A 68 -8.020 9.185 -9.419 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.997 8.169 -9.208 1.00 70.13 C ATOM 1055 C LYS A 68 -5.600 8.769 -9.330 1.00 24.21 C ATOM 1056 O LYS A 68 -5.448 9.968 -9.559 1.00 24.20 O ATOM 1057 CB LYS A 68 -7.164 7.030 -10.217 1.00 61.12 C ATOM 1058 CG LYS A 68 -7.604 5.719 -9.588 1.00 42.15 C ATOM 1059 CD LYS A 68 -7.066 4.524 -10.356 1.00 51.10 C ATOM 1060 CE LYS A 68 -8.090 3.990 -11.346 1.00 54.14 C ATOM 1061 NZ LYS A 68 -8.671 2.694 -10.898 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.687 10.027 -9.888 1.00 13.24 H new ATOM 0 HA LYS A 68 -7.117 7.774 -8.199 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -7.896 7.326 -10.969 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -6.218 6.875 -10.737 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -7.257 5.675 -8.556 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -8.693 5.675 -9.561 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -6.159 4.811 -10.888 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -6.789 3.735 -9.656 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -8.888 4.721 -11.473 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -7.619 3.860 -12.320 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -9.364 2.363 -11.599 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -7.913 1.989 -10.801 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -9.142 2.824 -9.980 1.00 5.22 H new ATOM 1075 N SER A 69 -4.584 7.926 -9.178 1.00 71.50 N ATOM 1076 CA SER A 69 -3.199 8.375 -9.269 1.00 14.31 C ATOM 1077 C SER A 69 -2.894 8.915 -10.663 1.00 24.23 C ATOM 1078 O SER A 69 -3.748 8.895 -11.549 1.00 73.23 O ATOM 1079 CB SER A 69 -2.245 7.225 -8.936 1.00 24.24 C ATOM 1080 OG SER A 69 -1.933 7.207 -7.553 1.00 64.42 O ATOM 0 H SER A 69 -4.693 6.929 -8.991 1.00 71.50 H new ATOM 0 HA SER A 69 -3.055 9.179 -8.547 1.00 14.31 H new ATOM 0 HB2 SER A 69 -2.699 6.276 -9.222 1.00 24.24 H new ATOM 0 HB3 SER A 69 -1.329 7.328 -9.518 1.00 24.24 H new ATOM 0 HG SER A 69 -1.324 6.463 -7.365 1.00 64.42 H new ATOM 1086 N SER A 70 -1.670 9.398 -10.849 1.00 24.02 N ATOM 1087 CA SER A 70 -1.250 9.948 -12.132 1.00 70.11 C ATOM 1088 C SER A 70 -1.145 8.849 -13.186 1.00 12.53 C ATOM 1089 O SER A 70 -0.390 7.890 -13.025 1.00 34.55 O ATOM 1090 CB SER A 70 0.093 10.666 -11.991 1.00 35.12 C ATOM 1091 OG SER A 70 1.163 9.738 -11.941 1.00 4.53 O ATOM 0 H SER A 70 -0.951 9.419 -10.126 1.00 24.02 H new ATOM 0 HA SER A 70 -2.004 10.666 -12.454 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.236 11.346 -12.831 1.00 35.12 H new ATOM 0 HB3 SER A 70 0.091 11.273 -11.086 1.00 35.12 H new ATOM 0 HG SER A 70 0.839 8.850 -12.201 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.907 8.997 -14.265 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.899 8.019 -15.345 1.00 51.23 C ATOM 1099 C VAL A 71 -1.449 8.652 -16.658 1.00 35.12 C ATOM 1100 O VAL A 71 -1.183 9.853 -16.720 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.291 7.389 -15.543 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.595 6.405 -14.423 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.358 8.470 -15.620 1.00 25.23 C ATOM 0 H VAL A 71 -2.537 9.785 -14.414 1.00 24.14 H new ATOM 0 HA VAL A 71 -1.192 7.240 -15.060 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.293 6.841 -16.485 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.582 5.970 -14.579 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.846 5.614 -14.421 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.575 6.926 -13.466 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.335 8.008 -15.760 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.359 9.047 -14.695 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -4.146 9.131 -16.460 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.368 7.839 -17.704 1.00 12.23 N ATOM 1114 CA CYS A 72 -0.950 8.318 -19.016 1.00 12.45 C ATOM 1115 C CYS A 72 -2.150 8.465 -19.949 1.00 40.11 C ATOM 1116 O CYS A 72 -3.171 7.802 -19.771 1.00 33.42 O ATOM 1117 CB CYS A 72 0.074 7.362 -19.630 1.00 45.13 C ATOM 1118 SG CYS A 72 1.771 8.021 -19.679 1.00 32.40 S ATOM 0 H CYS A 72 -1.587 6.843 -17.669 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.490 9.298 -18.888 1.00 12.45 H new ATOM 0 HB2 CYS A 72 0.073 6.432 -19.062 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.238 7.116 -20.645 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.016 9.336 -20.943 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.087 9.567 -21.904 1.00 74.50 C ATOM 1125 C ALA A 73 -2.525 9.894 -23.284 1.00 24.12 C ATOM 1126 O ALA A 73 -1.391 10.353 -23.426 1.00 21.35 O ATOM 1127 CB ALA A 73 -3.994 10.689 -21.423 1.00 34.14 C ATOM 0 H ALA A 73 -1.177 9.893 -21.104 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.672 8.651 -21.986 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -4.790 10.851 -22.150 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.431 10.417 -20.462 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.413 11.604 -21.311 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.334 9.652 -24.326 1.00 1.12 N ATOM 1134 CA PRO A 74 -2.938 9.914 -25.713 1.00 3.31 C ATOM 1135 C PRO A 74 -2.833 11.405 -26.015 1.00 22.40 C ATOM 1136 O PRO A 74 -3.151 12.243 -25.170 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.067 9.282 -26.529 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.246 9.293 -25.618 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.698 9.107 -24.230 1.00 71.33 C ATOM 0 HA PRO A 74 -1.952 9.509 -25.938 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.264 9.850 -27.438 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -3.813 8.267 -26.836 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -5.793 10.232 -25.699 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -5.943 8.495 -25.873 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.293 9.640 -23.488 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.692 8.057 -23.938 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.384 11.729 -27.223 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.239 13.120 -27.635 1.00 21.04 C ATOM 1149 C ILE A 75 -3.563 13.868 -27.520 1.00 1.24 C ATOM 1150 O ILE A 75 -4.636 13.276 -27.637 1.00 71.12 O ATOM 1151 CB ILE A 75 -1.725 13.227 -29.083 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -2.544 12.320 -30.006 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -0.249 12.865 -29.149 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -2.452 12.705 -31.466 1.00 54.32 C ATOM 0 H ILE A 75 -2.115 11.048 -27.933 1.00 63.22 H new ATOM 0 HA ILE A 75 -1.509 13.574 -26.965 1.00 21.04 H new ATOM 0 HB ILE A 75 -1.842 14.257 -29.420 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.203 11.291 -29.887 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -3.589 12.348 -29.696 1.00 51.41 H new ATOM 0 HG21 ILE A 75 0.100 12.945 -30.179 1.00 51.24 H new ATOM 0 HG22 ILE A 75 0.321 13.547 -28.518 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.109 11.843 -28.797 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.056 12.021 -32.062 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -2.820 13.722 -31.598 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -1.413 12.650 -31.792 1.00 54.32 H new ATOM 1166 N THR A 76 -3.479 15.176 -27.292 1.00 52.02 N ATOM 1167 CA THR A 76 -4.669 16.006 -27.162 1.00 31.24 C ATOM 1168 C THR A 76 -4.454 17.378 -27.790 1.00 33.21 C ATOM 1169 O THR A 76 -3.360 17.940 -27.718 1.00 71.35 O ATOM 1170 CB THR A 76 -5.070 16.186 -25.687 1.00 2.31 C ATOM 1171 OG1 THR A 76 -3.941 16.623 -24.921 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.609 14.886 -25.109 1.00 61.00 C ATOM 0 H THR A 76 -2.599 15.682 -27.194 1.00 52.02 H new ATOM 0 HA THR A 76 -5.472 15.491 -27.688 1.00 31.24 H new ATOM 0 HB THR A 76 -5.856 16.940 -25.638 1.00 2.31 H new ATOM 0 HG1 THR A 76 -4.205 16.737 -23.984 1.00 24.25 H new ATOM 0 HG21 THR A 76 -5.886 15.039 -24.066 1.00 61.00 H new ATOM 0 HG22 THR A 76 -6.486 14.572 -25.675 1.00 61.00 H new ATOM 0 HG23 THR A 76 -4.842 14.114 -25.172 1.00 61.00 H new