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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.714 USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00831) USER MOD Single : A 16 ASN : amide:sc= -0.599 X(o=-0.6,f=-0.38) 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= -0.188 K(o=-0.19,f=-2!) USER MOD Single : A 63 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.104) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.447 K(o=-0.45,f=-2.1!) 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 -73:sc= 0.106 USER MOD Single : A 76 THR OG1 : rot 48:sc= 0.00856 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 9.397 -3.378 -5.992 1.00 52.22 N ATOM 42 CA CYS A 4 9.627 -4.508 -6.885 1.00 21.31 C ATOM 43 C CYS A 4 11.106 -4.881 -6.921 1.00 74.32 C ATOM 44 O CYS A 4 11.947 -4.184 -6.353 1.00 44.11 O ATOM 45 CB CYS A 4 9.137 -4.178 -8.296 1.00 51.15 C ATOM 46 SG CYS A 4 9.932 -2.715 -9.035 1.00 11.12 S ATOM 0 HA CYS A 4 9.065 -5.361 -6.504 1.00 21.31 H new ATOM 0 HB2 CYS A 4 9.313 -5.039 -8.941 1.00 51.15 H new ATOM 0 HB3 CYS A 4 8.059 -4.017 -8.267 1.00 51.15 H new ATOM 51 N ILE A 5 11.416 -5.983 -7.594 1.00 31.52 N ATOM 52 CA ILE A 5 12.793 -6.448 -7.707 1.00 72.10 C ATOM 53 C ILE A 5 13.589 -5.578 -8.675 1.00 53.01 C ATOM 54 O ILE A 5 13.264 -5.491 -9.858 1.00 4.05 O ATOM 55 CB ILE A 5 12.856 -7.912 -8.180 1.00 12.53 C ATOM 56 CG1 ILE A 5 12.134 -8.823 -7.186 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.304 -8.350 -8.353 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.511 -10.043 -7.828 1.00 31.22 C ATOM 0 H ILE A 5 10.732 -6.571 -8.070 1.00 31.52 H new ATOM 0 HA ILE A 5 13.233 -6.377 -6.712 1.00 72.10 H new ATOM 0 HB ILE A 5 12.355 -7.989 -9.145 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.841 -9.146 -6.421 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.356 -8.251 -6.680 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.333 -9.387 -8.688 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.790 -7.716 -9.094 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.827 -8.261 -7.401 1.00 31.52 H new ATOM 0 HD11 ILE A 5 11.016 -10.643 -7.064 1.00 31.22 H new ATOM 0 HD12 ILE A 5 10.780 -9.729 -8.573 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.287 -10.637 -8.310 1.00 31.22 H new ATOM 70 N ARG A 6 14.635 -4.937 -8.162 1.00 34.14 N ATOM 71 CA ARG A 6 15.478 -4.075 -8.980 1.00 41.52 C ATOM 72 C ARG A 6 15.978 -4.817 -10.217 1.00 31.32 C ATOM 73 O ARG A 6 16.093 -6.043 -10.214 1.00 14.52 O ATOM 74 CB ARG A 6 16.666 -3.564 -8.164 1.00 30.43 C ATOM 75 CG ARG A 6 16.278 -2.575 -7.077 1.00 22.22 C ATOM 76 CD ARG A 6 15.994 -3.280 -5.759 1.00 30.33 C ATOM 77 NE ARG A 6 16.267 -2.421 -4.609 1.00 51.53 N ATOM 78 CZ ARG A 6 16.140 -2.819 -3.348 1.00 44.12 C ATOM 79 NH1 ARG A 6 15.748 -4.057 -3.076 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 16.408 -1.980 -2.357 1.00 11.21 N ATOM 0 H ARG A 6 14.918 -4.999 -7.184 1.00 34.14 H new ATOM 0 HA ARG A 6 14.877 -3.226 -9.305 1.00 41.52 H new ATOM 0 HB2 ARG A 6 17.174 -4.413 -7.706 1.00 30.43 H new ATOM 0 HB3 ARG A 6 17.381 -3.090 -8.837 1.00 30.43 H new ATOM 0 HG2 ARG A 6 17.081 -1.851 -6.938 1.00 22.22 H new ATOM 0 HG3 ARG A 6 15.396 -2.016 -7.390 1.00 22.22 H new ATOM 0 HD2 ARG A 6 14.952 -3.598 -5.735 1.00 30.33 H new ATOM 0 HD3 ARG A 6 16.603 -4.181 -5.691 1.00 30.33 H new ATOM 0 HE ARG A 6 16.572 -1.463 -4.784 1.00 51.53 H new ATOM 0 HH11 ARG A 6 15.543 -4.706 -3.836 1.00 51.33 H new ATOM 0 HH12 ARG A 6 15.651 -4.360 -2.107 1.00 51.33 H new ATOM 0 HH21 ARG A 6 16.712 -1.028 -2.563 1.00 11.21 H new ATOM 0 HH22 ARG A 6 16.310 -2.286 -1.389 1.00 11.21 H new ATOM 94 N LYS A 7 16.274 -4.067 -11.272 1.00 12.45 N ATOM 95 CA LYS A 7 16.763 -4.652 -12.515 1.00 74.33 C ATOM 96 C LYS A 7 18.173 -5.204 -12.338 1.00 3.13 C ATOM 97 O LYS A 7 18.995 -4.619 -11.634 1.00 45.21 O ATOM 98 CB LYS A 7 16.749 -3.608 -13.634 1.00 25.23 C ATOM 99 CG LYS A 7 17.176 -4.157 -14.984 1.00 71.33 C ATOM 100 CD LYS A 7 17.552 -3.043 -15.946 1.00 42.04 C ATOM 101 CE LYS A 7 16.343 -2.200 -16.323 1.00 22.14 C ATOM 102 NZ LYS A 7 16.740 -0.924 -16.979 1.00 43.20 N1+ ATOM 0 H LYS A 7 16.184 -3.051 -11.292 1.00 12.45 H new ATOM 0 HA LYS A 7 16.101 -5.475 -12.786 1.00 74.33 H new ATOM 0 HB2 LYS A 7 15.744 -3.194 -13.721 1.00 25.23 H new ATOM 0 HB3 LYS A 7 17.410 -2.786 -13.360 1.00 25.23 H new ATOM 0 HG2 LYS A 7 18.025 -4.828 -14.853 1.00 71.33 H new ATOM 0 HG3 LYS A 7 16.366 -4.749 -15.410 1.00 71.33 H new ATOM 0 HD2 LYS A 7 18.312 -2.408 -15.490 1.00 42.04 H new ATOM 0 HD3 LYS A 7 17.993 -3.471 -16.846 1.00 42.04 H new ATOM 0 HE2 LYS A 7 15.699 -2.768 -16.994 1.00 22.14 H new ATOM 0 HE3 LYS A 7 15.759 -1.982 -15.429 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 15.888 -0.378 -17.220 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 17.334 -0.370 -16.329 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 17.276 -1.131 -17.846 1.00 43.20 H new ATOM 116 N TRP A 8 18.446 -6.333 -12.983 1.00 12.14 N ATOM 117 CA TRP A 8 19.758 -6.964 -12.898 1.00 60.14 C ATOM 118 C TRP A 8 20.129 -7.255 -11.448 1.00 43.13 C ATOM 119 O TRP A 8 21.205 -6.877 -10.984 1.00 71.13 O ATOM 120 CB TRP A 8 20.819 -6.068 -13.539 1.00 3.43 C ATOM 121 CG TRP A 8 20.756 -6.050 -15.036 1.00 52.22 C ATOM 122 CD1 TRP A 8 20.469 -4.977 -15.831 1.00 3.11 C ATOM 123 CD2 TRP A 8 20.982 -7.156 -15.917 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.504 -5.349 -17.153 1.00 62.13 N ATOM 125 CE2 TRP A 8 20.817 -6.681 -17.233 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.310 -8.500 -15.723 1.00 2.53 C ATOM 127 CZ2 TRP A 8 20.968 -7.503 -18.346 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.460 -9.316 -16.828 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.289 -8.815 -18.126 1.00 64.05 C ATOM 0 H TRP A 8 17.776 -6.830 -13.570 1.00 12.14 H new ATOM 0 HA TRP A 8 19.715 -7.909 -13.439 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.699 -5.051 -13.165 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.807 -6.408 -13.228 1.00 3.43 H new ATOM 0 HD1 TRP A 8 20.247 -3.982 -15.473 1.00 3.11 H new ATOM 0 HE1 TRP A 8 20.326 -4.734 -17.947 1.00 62.13 H new ATOM 0 HE3 TRP A 8 21.444 -8.894 -14.727 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 20.837 -7.119 -19.347 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 21.713 -10.357 -16.689 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.413 -9.478 -18.970 1.00 64.05 H new ATOM 140 N LEU A 9 19.232 -7.929 -10.737 1.00 24.33 N ATOM 141 CA LEU A 9 19.466 -8.272 -9.338 1.00 13.42 C ATOM 142 C LEU A 9 19.369 -9.779 -9.122 1.00 32.14 C ATOM 143 O LEU A 9 20.378 -10.453 -8.917 1.00 32.51 O ATOM 144 CB LEU A 9 18.459 -7.552 -8.441 1.00 64.42 C ATOM 145 CG LEU A 9 18.592 -7.809 -6.939 1.00 13.01 C ATOM 146 CD1 LEU A 9 19.992 -7.456 -6.460 1.00 21.52 C ATOM 147 CD2 LEU A 9 17.547 -7.017 -6.167 1.00 2.10 C ATOM 0 H LEU A 9 18.336 -8.249 -11.106 1.00 24.33 H new ATOM 0 HA LEU A 9 20.474 -7.950 -9.075 1.00 13.42 H new ATOM 0 HB2 LEU A 9 18.550 -6.480 -8.615 1.00 64.42 H new ATOM 0 HB3 LEU A 9 17.455 -7.841 -8.751 1.00 64.42 H new ATOM 0 HG LEU A 9 18.423 -8.870 -6.755 1.00 13.01 H new ATOM 0 HD11 LEU A 9 20.069 -7.645 -5.389 1.00 21.52 H new ATOM 0 HD12 LEU A 9 20.723 -8.067 -6.990 1.00 21.52 H new ATOM 0 HD13 LEU A 9 20.189 -6.402 -6.657 1.00 21.52 H new ATOM 0 HD21 LEU A 9 17.657 -7.212 -5.100 1.00 2.10 H new ATOM 0 HD22 LEU A 9 17.684 -5.952 -6.357 1.00 2.10 H new ATOM 0 HD23 LEU A 9 16.550 -7.318 -6.490 1.00 2.10 H new ATOM 159 N SER A 10 18.148 -10.302 -9.174 1.00 45.25 N ATOM 160 CA SER A 10 17.918 -11.728 -8.982 1.00 64.14 C ATOM 161 C SER A 10 16.446 -12.073 -9.179 1.00 64.00 C ATOM 162 O SER A 10 15.590 -11.669 -8.391 1.00 53.42 O ATOM 163 CB SER A 10 18.372 -12.157 -7.586 1.00 54.12 C ATOM 164 OG SER A 10 18.128 -11.135 -6.635 1.00 65.41 O ATOM 0 H SER A 10 17.303 -9.758 -9.348 1.00 45.25 H new ATOM 0 HA SER A 10 18.502 -12.268 -9.727 1.00 64.14 H new ATOM 0 HB2 SER A 10 17.846 -13.065 -7.292 1.00 54.12 H new ATOM 0 HB3 SER A 10 19.435 -12.396 -7.603 1.00 54.12 H new ATOM 0 HG SER A 10 18.425 -11.434 -5.750 1.00 65.41 H new ATOM 170 N CYS A 11 16.156 -12.823 -10.237 1.00 71.34 N ATOM 171 CA CYS A 11 14.788 -13.223 -10.541 1.00 40.34 C ATOM 172 C CYS A 11 14.356 -14.396 -9.666 1.00 4.42 C ATOM 173 O CYS A 11 13.168 -14.692 -9.545 1.00 25.34 O ATOM 174 CB CYS A 11 14.660 -13.601 -12.018 1.00 32.52 C ATOM 175 SG CYS A 11 12.973 -14.070 -12.523 1.00 22.00 S ATOM 0 H CYS A 11 16.852 -13.166 -10.899 1.00 71.34 H new ATOM 0 HA CYS A 11 14.135 -12.376 -10.332 1.00 40.34 H new ATOM 0 HB2 CYS A 11 14.989 -12.759 -12.627 1.00 32.52 H new ATOM 0 HB3 CYS A 11 15.335 -14.431 -12.229 1.00 32.52 H new ATOM 180 N VAL A 12 15.332 -15.061 -9.054 1.00 1.33 N ATOM 181 CA VAL A 12 15.055 -16.200 -8.188 1.00 2.34 C ATOM 182 C VAL A 12 13.975 -15.865 -7.167 1.00 65.54 C ATOM 183 O VAL A 12 13.222 -16.738 -6.734 1.00 52.14 O ATOM 184 CB VAL A 12 16.323 -16.662 -7.445 1.00 70.43 C ATOM 185 CG1 VAL A 12 17.260 -17.396 -8.392 1.00 73.24 C ATOM 186 CG2 VAL A 12 17.024 -15.475 -6.802 1.00 54.01 C ATOM 0 H VAL A 12 16.321 -14.830 -9.143 1.00 1.33 H new ATOM 0 HA VAL A 12 14.705 -17.008 -8.831 1.00 2.34 H new ATOM 0 HB VAL A 12 16.029 -17.354 -6.655 1.00 70.43 H new ATOM 0 HG11 VAL A 12 18.150 -17.715 -7.849 1.00 73.24 H new ATOM 0 HG12 VAL A 12 16.753 -18.270 -8.801 1.00 73.24 H new ATOM 0 HG13 VAL A 12 17.550 -16.731 -9.205 1.00 73.24 H new ATOM 0 HG21 VAL A 12 17.918 -15.819 -6.281 1.00 54.01 H new ATOM 0 HG22 VAL A 12 17.306 -14.758 -7.573 1.00 54.01 H new ATOM 0 HG23 VAL A 12 16.351 -14.997 -6.091 1.00 54.01 H new ATOM 196 N ASP A 13 13.903 -14.594 -6.785 1.00 50.12 N ATOM 197 CA ASP A 13 12.913 -14.141 -5.816 1.00 21.44 C ATOM 198 C ASP A 13 11.503 -14.242 -6.391 1.00 13.52 C ATOM 199 O ASP A 13 10.739 -15.138 -6.032 1.00 20.24 O ATOM 200 CB ASP A 13 13.203 -12.701 -5.393 1.00 4.14 C ATOM 201 CG ASP A 13 14.273 -12.615 -4.323 1.00 12.14 C ATOM 202 OD1 ASP A 13 13.950 -12.849 -3.140 1.00 51.22 O1- ATOM 203 OD2 ASP A 13 15.435 -12.315 -4.669 1.00 63.11 O ATOM 0 H ASP A 13 14.519 -13.859 -7.132 1.00 50.12 H new ATOM 0 HA ASP A 13 12.976 -14.788 -4.941 1.00 21.44 H new ATOM 0 HB2 ASP A 13 13.518 -12.126 -6.264 1.00 4.14 H new ATOM 0 HB3 ASP A 13 12.286 -12.243 -5.023 1.00 4.14 H new ATOM 208 N ARG A 14 11.166 -13.317 -7.283 1.00 34.15 N ATOM 209 CA ARG A 14 9.848 -13.300 -7.905 1.00 11.34 C ATOM 210 C ARG A 14 9.952 -12.969 -9.391 1.00 1.34 C ATOM 211 O ARG A 14 10.494 -11.931 -9.771 1.00 5.14 O ATOM 212 CB ARG A 14 8.944 -12.282 -7.208 1.00 44.02 C ATOM 213 CG ARG A 14 9.068 -12.294 -5.694 1.00 11.43 C ATOM 214 CD ARG A 14 8.190 -11.229 -5.054 1.00 33.34 C ATOM 215 NE ARG A 14 7.717 -11.632 -3.733 1.00 31.23 N ATOM 216 CZ ARG A 14 8.469 -11.593 -2.639 1.00 33.30 C ATOM 217 NH1 ARG A 14 9.724 -11.171 -2.707 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 7.965 -11.977 -1.472 1.00 13.11 N ATOM 0 H ARG A 14 11.788 -12.569 -7.591 1.00 34.15 H new ATOM 0 HA ARG A 14 9.413 -14.294 -7.801 1.00 11.34 H new ATOM 0 HB2 ARG A 14 9.184 -11.284 -7.576 1.00 44.02 H new ATOM 0 HB3 ARG A 14 7.908 -12.482 -7.481 1.00 44.02 H new ATOM 0 HG2 ARG A 14 8.787 -13.276 -5.313 1.00 11.43 H new ATOM 0 HG3 ARG A 14 10.108 -12.128 -5.412 1.00 11.43 H new ATOM 0 HD2 ARG A 14 8.752 -10.299 -4.970 1.00 33.34 H new ATOM 0 HD3 ARG A 14 7.335 -11.028 -5.700 1.00 33.34 H new ATOM 0 HE ARG A 14 6.756 -11.962 -3.645 1.00 31.23 H new ATOM 0 HH11 ARG A 14 10.115 -10.875 -3.601 1.00 64.12 H new ATOM 0 HH12 ARG A 14 10.299 -11.142 -1.865 1.00 64.12 H new ATOM 0 HH21 ARG A 14 7.000 -12.302 -1.415 1.00 13.11 H new ATOM 0 HH22 ARG A 14 8.543 -11.947 -0.632 1.00 13.11 H new ATOM 232 N LYS A 15 9.431 -13.860 -10.229 1.00 52.10 N ATOM 233 CA LYS A 15 9.465 -13.664 -11.674 1.00 21.15 C ATOM 234 C LYS A 15 8.304 -12.786 -12.130 1.00 23.41 C ATOM 235 O LYS A 15 8.507 -11.763 -12.782 1.00 3.31 O ATOM 236 CB LYS A 15 9.412 -15.014 -12.393 1.00 22.05 C ATOM 237 CG LYS A 15 10.172 -16.116 -11.676 1.00 60.24 C ATOM 238 CD LYS A 15 10.507 -17.264 -12.613 1.00 23.34 C ATOM 239 CE LYS A 15 11.849 -17.891 -12.270 1.00 43.34 C ATOM 240 NZ LYS A 15 11.840 -18.518 -10.919 1.00 34.55 N1+ ATOM 0 H LYS A 15 8.980 -14.725 -9.932 1.00 52.10 H new ATOM 0 HA LYS A 15 10.399 -13.161 -11.927 1.00 21.15 H new ATOM 0 HB2 LYS A 15 8.371 -15.316 -12.505 1.00 22.05 H new ATOM 0 HB3 LYS A 15 9.819 -14.897 -13.397 1.00 22.05 H new ATOM 0 HG2 LYS A 15 11.091 -15.710 -11.254 1.00 60.24 H new ATOM 0 HG3 LYS A 15 9.576 -16.488 -10.843 1.00 60.24 H new ATOM 0 HD2 LYS A 15 9.725 -18.021 -12.556 1.00 23.34 H new ATOM 0 HD3 LYS A 15 10.526 -16.902 -13.641 1.00 23.34 H new ATOM 0 HE2 LYS A 15 12.100 -18.643 -13.018 1.00 43.34 H new ATOM 0 HE3 LYS A 15 12.627 -17.129 -12.311 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 12.756 -18.978 -10.744 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 11.676 -17.787 -10.198 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 11.081 -19.228 -10.871 1.00 34.55 H new ATOM 254 N ASN A 16 7.088 -13.196 -11.784 1.00 74.22 N ATOM 255 CA ASN A 16 5.894 -12.445 -12.158 1.00 2.32 C ATOM 256 C ASN A 16 5.874 -11.080 -11.478 1.00 61.22 C ATOM 257 O ASN A 16 5.112 -10.193 -11.864 1.00 13.45 O ATOM 258 CB ASN A 16 4.635 -13.231 -11.787 1.00 35.24 C ATOM 259 CG ASN A 16 4.709 -13.816 -10.389 1.00 64.51 C ATOM 260 OD1 ASN A 16 4.406 -13.140 -9.406 1.00 50.32 O ATOM 261 ND2 ASN A 16 5.115 -15.076 -10.296 1.00 31.22 N ATOM 0 H ASN A 16 6.903 -14.043 -11.246 1.00 74.22 H new ATOM 0 HA ASN A 16 5.914 -12.293 -13.237 1.00 2.32 H new ATOM 0 HB2 ASN A 16 3.767 -12.576 -11.858 1.00 35.24 H new ATOM 0 HB3 ASN A 16 4.487 -14.036 -12.507 1.00 35.24 H new ATOM 0 HD21 ASN A 16 5.186 -15.523 -9.382 1.00 31.22 H new ATOM 0 HD22 ASN A 16 5.356 -15.598 -11.139 1.00 31.22 H new ATOM 268 N ASP A 17 6.717 -10.918 -10.464 1.00 63.14 N ATOM 269 CA ASP A 17 6.797 -9.661 -9.729 1.00 4.05 C ATOM 270 C ASP A 17 8.172 -9.020 -9.898 1.00 14.43 C ATOM 271 O ASP A 17 8.683 -8.373 -8.984 1.00 10.22 O ATOM 272 CB ASP A 17 6.506 -9.891 -8.246 1.00 62.44 C ATOM 273 CG ASP A 17 5.022 -9.903 -7.941 1.00 12.13 C ATOM 274 OD1 ASP A 17 4.386 -8.832 -8.042 1.00 23.40 O1- ATOM 275 OD2 ASP A 17 4.494 -10.983 -7.604 1.00 64.23 O ATOM 0 H ASP A 17 7.355 -11.642 -10.132 1.00 63.14 H new ATOM 0 HA ASP A 17 6.047 -8.983 -10.136 1.00 4.05 H new ATOM 0 HB2 ASP A 17 6.945 -10.839 -7.936 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.988 -9.109 -7.659 1.00 62.44 H new ATOM 280 N CYS A 18 8.766 -9.206 -11.071 1.00 22.14 N ATOM 281 CA CYS A 18 10.082 -8.650 -11.360 1.00 12.03 C ATOM 282 C CYS A 18 10.088 -7.137 -11.159 1.00 12.24 C ATOM 283 O CYS A 18 10.689 -6.627 -10.212 1.00 15.22 O ATOM 284 CB CYS A 18 10.498 -8.986 -12.793 1.00 65.22 C ATOM 285 SG CYS A 18 11.526 -10.483 -12.937 1.00 64.10 S ATOM 0 H CYS A 18 8.356 -9.739 -11.838 1.00 22.14 H new ATOM 0 HA CYS A 18 10.797 -9.095 -10.668 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.602 -9.114 -13.400 1.00 65.22 H new ATOM 0 HB3 CYS A 18 11.046 -8.140 -13.209 1.00 65.22 H new ATOM 290 N CYS A 19 9.416 -6.423 -12.056 1.00 52.34 N ATOM 291 CA CYS A 19 9.343 -4.969 -11.978 1.00 50.21 C ATOM 292 C CYS A 19 8.547 -4.402 -13.151 1.00 44.05 C ATOM 293 O CYS A 19 7.941 -5.146 -13.921 1.00 61.25 O ATOM 294 CB CYS A 19 10.750 -4.368 -11.963 1.00 45.44 C ATOM 295 SG CYS A 19 11.056 -3.230 -10.574 1.00 3.21 S ATOM 0 H CYS A 19 8.914 -6.828 -12.846 1.00 52.34 H new ATOM 0 HA CYS A 19 8.832 -4.703 -11.053 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.479 -5.177 -11.923 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.916 -3.835 -12.899 1.00 45.44 H new ATOM 300 N GLU A 20 8.556 -3.078 -13.278 1.00 0.41 N ATOM 301 CA GLU A 20 7.834 -2.411 -14.355 1.00 21.12 C ATOM 302 C GLU A 20 8.702 -2.303 -15.605 1.00 12.24 C ATOM 303 O GLU A 20 9.702 -1.588 -15.620 1.00 33.41 O ATOM 304 CB GLU A 20 7.385 -1.018 -13.911 1.00 34.22 C ATOM 305 CG GLU A 20 6.666 -0.235 -14.998 1.00 61.45 C ATOM 306 CD GLU A 20 7.606 0.642 -15.803 1.00 22.34 C ATOM 307 OE1 GLU A 20 8.766 0.816 -15.376 1.00 41.52 O ATOM 308 OE2 GLU A 20 7.181 1.155 -16.859 1.00 2.13 O1- ATOM 0 H GLU A 20 9.054 -2.448 -12.650 1.00 0.41 H new ATOM 0 HA GLU A 20 6.955 -3.009 -14.594 1.00 21.12 H new ATOM 0 HB2 GLU A 20 6.726 -1.116 -13.049 1.00 34.22 H new ATOM 0 HB3 GLU A 20 8.257 -0.452 -13.583 1.00 34.22 H new ATOM 0 HG2 GLU A 20 6.161 -0.931 -15.668 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.895 0.387 -14.543 1.00 61.45 H new ATOM 315 N GLY A 21 8.311 -3.021 -16.654 1.00 40.44 N ATOM 316 CA GLY A 21 9.064 -2.993 -17.895 1.00 52.55 C ATOM 317 C GLY A 21 10.258 -3.926 -17.869 1.00 53.30 C ATOM 318 O GLY A 21 11.299 -3.631 -18.459 1.00 0.22 O ATOM 0 H GLY A 21 7.486 -3.621 -16.667 1.00 40.44 H new ATOM 0 HA2 GLY A 21 8.408 -3.270 -18.721 1.00 52.55 H new ATOM 0 HA3 GLY A 21 9.406 -1.976 -18.086 1.00 52.55 H new ATOM 322 N LEU A 22 10.112 -5.053 -17.182 1.00 13.10 N ATOM 323 CA LEU A 22 11.189 -6.031 -17.080 1.00 41.51 C ATOM 324 C LEU A 22 10.697 -7.424 -17.460 1.00 64.04 C ATOM 325 O LEU A 22 9.495 -7.656 -17.584 1.00 31.15 O ATOM 326 CB LEU A 22 11.756 -6.049 -15.659 1.00 20.40 C ATOM 327 CG LEU A 22 12.575 -4.825 -15.249 1.00 3.03 C ATOM 328 CD1 LEU A 22 13.204 -5.037 -13.881 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.644 -4.525 -16.290 1.00 73.44 C ATOM 0 H LEU A 22 9.259 -5.312 -16.687 1.00 13.10 H new ATOM 0 HA LEU A 22 11.977 -5.741 -17.775 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.927 -6.158 -14.960 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.383 -6.934 -15.550 1.00 20.40 H new ATOM 0 HG LEU A 22 11.905 -3.967 -15.188 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.783 -4.155 -13.606 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.420 -5.201 -13.142 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.860 -5.907 -13.913 1.00 13.13 H new ATOM 0 HD21 LEU A 22 14.217 -3.651 -15.981 1.00 73.44 H new ATOM 0 HD22 LEU A 22 14.311 -5.382 -16.384 1.00 73.44 H new ATOM 0 HD23 LEU A 22 13.170 -4.327 -17.252 1.00 73.44 H new ATOM 341 N GLU A 23 11.636 -8.349 -17.641 1.00 73.11 N ATOM 342 CA GLU A 23 11.296 -9.719 -18.005 1.00 72.50 C ATOM 343 C GLU A 23 12.246 -10.711 -17.340 1.00 73.15 C ATOM 344 O GLU A 23 13.459 -10.506 -17.316 1.00 53.25 O ATOM 345 CB GLU A 23 11.343 -9.894 -19.524 1.00 42.13 C ATOM 346 CG GLU A 23 9.972 -10.035 -20.165 1.00 54.44 C ATOM 347 CD GLU A 23 9.935 -11.109 -21.234 1.00 41.24 C ATOM 348 OE1 GLU A 23 10.543 -12.178 -21.021 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 9.299 -10.880 -22.283 1.00 62.21 O ATOM 0 H GLU A 23 12.636 -8.174 -17.542 1.00 73.11 H new ATOM 0 HA GLU A 23 10.284 -9.919 -17.654 1.00 72.50 H new ATOM 0 HB2 GLU A 23 11.854 -9.037 -19.964 1.00 42.13 H new ATOM 0 HB3 GLU A 23 11.938 -10.776 -19.761 1.00 42.13 H new ATOM 0 HG2 GLU A 23 9.237 -10.269 -19.395 1.00 54.44 H new ATOM 0 HG3 GLU A 23 9.681 -9.081 -20.604 1.00 54.44 H new ATOM 356 N CYS A 24 11.685 -11.787 -16.797 1.00 3.15 N ATOM 357 CA CYS A 24 12.479 -12.810 -16.129 1.00 43.32 C ATOM 358 C CYS A 24 13.335 -13.577 -17.133 1.00 13.33 C ATOM 359 O CYS A 24 12.838 -14.441 -17.855 1.00 71.04 O ATOM 360 CB CYS A 24 11.568 -13.780 -15.373 1.00 63.05 C ATOM 361 SG CYS A 24 12.462 -14.986 -14.341 1.00 51.21 S ATOM 0 H CYS A 24 10.682 -11.972 -16.807 1.00 3.15 H new ATOM 0 HA CYS A 24 13.140 -12.314 -15.418 1.00 43.32 H new ATOM 0 HB2 CYS A 24 10.891 -13.207 -14.740 1.00 63.05 H new ATOM 0 HB3 CYS A 24 10.952 -14.319 -16.093 1.00 63.05 H new ATOM 366 N TYR A 25 14.622 -13.253 -17.174 1.00 42.15 N ATOM 367 CA TYR A 25 15.546 -13.908 -18.091 1.00 43.13 C ATOM 368 C TYR A 25 16.311 -15.026 -17.388 1.00 24.34 C ATOM 369 O TYR A 25 16.524 -14.981 -16.176 1.00 2.23 O ATOM 370 CB TYR A 25 16.530 -12.890 -18.672 1.00 24.23 C ATOM 371 CG TYR A 25 17.530 -13.494 -19.633 1.00 72.44 C ATOM 372 CD1 TYR A 25 17.234 -13.623 -20.984 1.00 1.13 C ATOM 373 CD2 TYR A 25 18.769 -13.937 -19.188 1.00 73.43 C ATOM 374 CE1 TYR A 25 18.144 -14.174 -21.865 1.00 40.22 C ATOM 375 CE2 TYR A 25 19.686 -14.489 -20.062 1.00 20.10 C ATOM 376 CZ TYR A 25 19.369 -14.605 -21.399 1.00 72.10 C ATOM 377 OH TYR A 25 20.279 -15.155 -22.272 1.00 42.01 O ATOM 0 H TYR A 25 15.049 -12.540 -16.582 1.00 42.15 H new ATOM 0 HA TYR A 25 14.963 -14.344 -18.902 1.00 43.13 H new ATOM 0 HB2 TYR A 25 15.970 -12.109 -19.187 1.00 24.23 H new ATOM 0 HB3 TYR A 25 17.068 -12.410 -17.855 1.00 24.23 H new ATOM 0 HD1 TYR A 25 16.276 -13.287 -21.352 1.00 1.13 H new ATOM 0 HD2 TYR A 25 19.020 -13.849 -18.141 1.00 73.43 H new ATOM 0 HE1 TYR A 25 17.898 -14.267 -22.913 1.00 40.22 H new ATOM 0 HE2 TYR A 25 20.646 -14.828 -19.700 1.00 20.10 H new ATOM 0 HH TYR A 25 21.091 -15.406 -21.783 1.00 42.01 H new ATOM 520 N VAL A 33 17.503 -13.655 -13.961 1.00 62.34 N ATOM 521 CA VAL A 33 17.357 -12.292 -13.464 1.00 22.01 C ATOM 522 C VAL A 33 16.506 -11.450 -14.409 1.00 53.22 C ATOM 523 O VAL A 33 16.466 -11.699 -15.614 1.00 65.03 O ATOM 524 CB VAL A 33 18.726 -11.611 -13.281 1.00 32.31 C ATOM 525 CG1 VAL A 33 18.558 -10.223 -12.682 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.636 -12.469 -12.414 1.00 64.44 C ATOM 0 HA VAL A 33 16.861 -12.360 -12.496 1.00 22.01 H new ATOM 0 HB VAL A 33 19.192 -11.503 -14.261 1.00 32.31 H new ATOM 0 HG11 VAL A 33 19.536 -9.758 -12.560 1.00 3.23 H new ATOM 0 HG12 VAL A 33 17.946 -9.612 -13.346 1.00 3.23 H new ATOM 0 HG13 VAL A 33 18.071 -10.303 -11.710 1.00 3.23 H new ATOM 0 HG21 VAL A 33 20.599 -11.973 -12.295 1.00 64.44 H new ATOM 0 HG22 VAL A 33 19.178 -12.611 -11.435 1.00 64.44 H new ATOM 0 HG23 VAL A 33 19.784 -13.438 -12.890 1.00 64.44 H new ATOM 536 N CYS A 34 15.826 -10.453 -13.853 1.00 44.23 N ATOM 537 CA CYS A 34 14.974 -9.573 -14.645 1.00 2.34 C ATOM 538 C CYS A 34 15.809 -8.715 -15.591 1.00 74.42 C ATOM 539 O CYS A 34 16.888 -8.245 -15.232 1.00 63.45 O ATOM 540 CB CYS A 34 14.140 -8.677 -13.729 1.00 12.11 C ATOM 541 SG CYS A 34 13.320 -9.565 -12.366 1.00 33.54 S ATOM 0 H CYS A 34 15.848 -10.234 -12.857 1.00 44.23 H new ATOM 0 HA CYS A 34 14.306 -10.195 -15.241 1.00 2.34 H new ATOM 0 HB2 CYS A 34 14.784 -7.904 -13.309 1.00 12.11 H new ATOM 0 HB3 CYS A 34 13.382 -8.170 -14.326 1.00 12.11 H new ATOM 546 N VAL A 35 15.301 -8.515 -16.804 1.00 52.22 N ATOM 547 CA VAL A 35 15.998 -7.713 -17.802 1.00 73.22 C ATOM 548 C VAL A 35 15.058 -6.704 -18.450 1.00 34.14 C ATOM 549 O VAL A 35 13.842 -6.894 -18.501 1.00 74.20 O ATOM 550 CB VAL A 35 16.620 -8.599 -18.899 1.00 22.11 C ATOM 551 CG1 VAL A 35 17.842 -9.331 -18.365 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.591 -9.581 -19.437 1.00 13.23 C ATOM 0 H VAL A 35 14.409 -8.898 -17.118 1.00 52.22 H new ATOM 0 HA VAL A 35 16.794 -7.180 -17.281 1.00 73.22 H new ATOM 0 HB VAL A 35 16.941 -7.959 -19.721 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.268 -9.952 -19.153 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.585 -8.605 -18.033 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.550 -9.961 -17.525 1.00 55.34 H new ATOM 0 HG21 VAL A 35 16.047 -10.199 -20.211 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.237 -10.218 -18.626 1.00 13.23 H new ATOM 0 HG23 VAL A 35 14.750 -9.031 -19.860 1.00 13.23 H new ATOM 562 N PRO A 36 15.631 -5.604 -18.962 1.00 14.42 N ATOM 563 CA PRO A 36 14.862 -4.543 -19.619 1.00 15.12 C ATOM 564 C PRO A 36 14.290 -4.988 -20.961 1.00 33.54 C ATOM 565 O PRO A 36 15.027 -5.418 -21.848 1.00 61.25 O ATOM 566 CB PRO A 36 15.893 -3.430 -19.819 1.00 24.35 C ATOM 567 CG PRO A 36 17.206 -4.133 -19.862 1.00 33.43 C ATOM 568 CD PRO A 36 17.074 -5.313 -18.939 1.00 44.32 C ATOM 0 HA PRO A 36 13.997 -4.240 -19.028 1.00 15.12 H new ATOM 0 HB2 PRO A 36 15.708 -2.880 -20.742 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.858 -2.707 -19.004 1.00 24.35 H new ATOM 0 HG2 PRO A 36 17.443 -4.455 -20.876 1.00 33.43 H new ATOM 0 HG3 PRO A 36 18.012 -3.474 -19.540 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.661 -6.163 -19.287 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.420 -5.077 -17.933 1.00 44.32 H new ATOM 576 N ILE A 37 12.973 -4.880 -21.102 1.00 43.04 N ATOM 577 CA ILE A 37 12.303 -5.270 -22.336 1.00 30.13 C ATOM 578 C ILE A 37 12.497 -4.217 -23.422 1.00 62.14 C ATOM 579 O ILE A 37 12.186 -3.040 -23.243 1.00 13.55 O ATOM 580 CB ILE A 37 10.795 -5.490 -22.113 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.566 -6.599 -21.084 1.00 32.33 C ATOM 582 CG2 ILE A 37 10.110 -5.829 -23.428 1.00 52.54 C ATOM 583 CD1 ILE A 37 9.315 -6.405 -20.256 1.00 30.21 C ATOM 0 H ILE A 37 12.349 -4.526 -20.377 1.00 43.04 H new ATOM 0 HA ILE A 37 12.754 -6.209 -22.658 1.00 30.13 H new ATOM 0 HB ILE A 37 10.361 -4.568 -21.727 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.505 -7.557 -21.601 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.428 -6.650 -20.419 1.00 32.33 H new ATOM 0 HG21 ILE A 37 9.045 -5.982 -23.255 1.00 52.54 H new ATOM 0 HG22 ILE A 37 10.249 -5.009 -24.133 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.545 -6.740 -23.841 1.00 52.54 H new ATOM 0 HD11 ILE A 37 9.216 -7.228 -19.548 1.00 30.21 H new ATOM 0 HD12 ILE A 37 9.382 -5.463 -19.711 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.444 -6.384 -20.912 1.00 30.21 H new ATOM 595 N PRO A 38 13.022 -4.650 -24.578 1.00 44.01 N ATOM 596 CA PRO A 38 13.266 -3.761 -25.718 1.00 45.20 C ATOM 597 C PRO A 38 11.973 -3.285 -26.370 1.00 54.33 C ATOM 598 O PRO A 38 11.141 -4.092 -26.783 1.00 60.25 O ATOM 599 CB PRO A 38 14.062 -4.638 -26.687 1.00 73.53 C ATOM 600 CG PRO A 38 13.671 -6.034 -26.344 1.00 4.32 C ATOM 601 CD PRO A 38 13.416 -6.040 -24.863 1.00 74.43 C ATOM 0 HA PRO A 38 13.785 -2.850 -25.420 1.00 45.20 H new ATOM 0 HB2 PRO A 38 13.820 -4.403 -27.723 1.00 73.53 H new ATOM 0 HB3 PRO A 38 15.135 -4.487 -26.568 1.00 73.53 H new ATOM 0 HG2 PRO A 38 12.780 -6.336 -26.895 1.00 4.32 H new ATOM 0 HG3 PRO A 38 14.462 -6.737 -26.607 1.00 4.32 H new ATOM 0 HD2 PRO A 38 12.628 -6.744 -24.594 1.00 74.43 H new ATOM 0 HD3 PRO A 38 14.306 -6.328 -24.303 1.00 74.43 H new ATOM 609 N GLY A 39 11.811 -1.968 -26.460 1.00 4.32 N ATOM 610 CA GLY A 39 10.616 -1.408 -27.064 1.00 65.10 C ATOM 611 C GLY A 39 9.456 -1.332 -26.091 1.00 13.00 C ATOM 612 O GLY A 39 8.317 -1.091 -26.490 1.00 24.44 O ATOM 0 H GLY A 39 12.485 -1.280 -26.126 1.00 4.32 H new ATOM 0 HA2 GLY A 39 10.837 -0.409 -27.440 1.00 65.10 H new ATOM 0 HA3 GLY A 39 10.327 -2.015 -27.922 1.00 65.10 H new ATOM 616 N PHE A 40 9.744 -1.540 -24.811 1.00 1.42 N ATOM 617 CA PHE A 40 8.716 -1.497 -23.779 1.00 63.23 C ATOM 618 C PHE A 40 8.075 -0.114 -23.706 1.00 75.24 C ATOM 619 O PHE A 40 8.737 0.902 -23.917 1.00 4.41 O ATOM 620 CB PHE A 40 9.312 -1.866 -22.418 1.00 21.42 C ATOM 621 CG PHE A 40 8.455 -1.456 -21.256 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.355 -2.214 -20.889 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.748 -0.313 -20.531 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.563 -1.839 -19.820 1.00 25.44 C ATOM 625 CE2 PHE A 40 7.960 0.067 -19.461 1.00 1.00 C ATOM 626 CZ PHE A 40 6.865 -0.697 -19.105 1.00 62.30 C ATOM 0 H PHE A 40 10.682 -1.740 -24.464 1.00 1.42 H new ATOM 0 HA PHE A 40 7.946 -2.223 -24.040 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.470 -2.944 -22.380 1.00 21.42 H new ATOM 0 HB3 PHE A 40 10.291 -1.397 -22.320 1.00 21.42 H new ATOM 0 HD1 PHE A 40 7.114 -3.108 -21.444 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.602 0.288 -20.805 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.708 -2.439 -19.544 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.200 0.960 -18.904 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.247 -0.402 -18.270 1.00 62.30 H new ATOM 636 N CYS A 41 6.780 -0.083 -23.408 1.00 41.12 N ATOM 637 CA CYS A 41 6.047 1.173 -23.309 1.00 52.51 C ATOM 638 C CYS A 41 4.904 1.058 -22.305 1.00 43.12 C ATOM 639 O CYS A 41 4.807 0.076 -21.567 1.00 21.44 O ATOM 640 CB CYS A 41 5.499 1.577 -24.679 1.00 65.44 C ATOM 641 SG CYS A 41 4.156 0.505 -25.288 1.00 51.34 S ATOM 0 H CYS A 41 6.217 -0.915 -23.231 1.00 41.12 H new ATOM 0 HA CYS A 41 6.737 1.941 -22.960 1.00 52.51 H new ATOM 0 HB2 CYS A 41 5.134 2.603 -24.625 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.314 1.566 -25.402 1.00 65.44 H new ATOM 646 N LEU A 42 4.041 2.067 -22.282 1.00 12.45 N ATOM 647 CA LEU A 42 2.903 2.080 -21.369 1.00 22.41 C ATOM 648 C LEU A 42 1.601 2.324 -22.125 1.00 51.03 C ATOM 649 O LEU A 42 1.609 2.595 -23.326 1.00 23.33 O ATOM 650 CB LEU A 42 3.095 3.157 -20.300 1.00 3.12 C ATOM 651 CG LEU A 42 4.478 3.220 -19.650 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.587 4.435 -18.742 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.760 1.943 -18.873 1.00 64.35 C ATOM 0 H LEU A 42 4.107 2.887 -22.885 1.00 12.45 H new ATOM 0 HA LEU A 42 2.844 1.104 -20.887 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.882 4.127 -20.748 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.354 2.999 -19.516 1.00 3.12 H new ATOM 0 HG LEU A 42 5.225 3.314 -20.438 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.578 4.463 -18.289 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.430 5.341 -19.327 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.831 4.373 -17.959 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.748 2.005 -18.417 1.00 64.35 H new ATOM 0 HD22 LEU A 42 4.008 1.818 -18.094 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.726 1.090 -19.551 1.00 64.35 H new ATOM 665 N VAL A 43 0.483 2.227 -21.413 1.00 43.30 N ATOM 666 CA VAL A 43 -0.828 2.440 -22.015 1.00 31.01 C ATOM 667 C VAL A 43 -1.502 3.681 -21.441 1.00 54.02 C ATOM 668 O VAL A 43 -0.914 4.404 -20.636 1.00 1.44 O ATOM 669 CB VAL A 43 -1.749 1.224 -21.802 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.237 0.022 -22.580 1.00 24.03 C ATOM 671 CG2 VAL A 43 -1.866 0.899 -20.320 1.00 2.01 C ATOM 0 H VAL A 43 0.459 2.002 -20.418 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.665 2.580 -23.084 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.742 1.472 -22.177 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -1.901 -0.827 -22.417 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.209 0.262 -23.643 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.233 -0.232 -22.239 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.520 0.037 -20.187 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -0.879 0.670 -19.919 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.283 1.756 -19.791 1.00 2.01 H new ATOM 681 N LYS A 44 -2.739 3.923 -21.860 1.00 2.34 N ATOM 682 CA LYS A 44 -3.496 5.076 -21.386 1.00 53.21 C ATOM 683 C LYS A 44 -4.153 4.782 -20.043 1.00 52.14 C ATOM 684 O LYS A 44 -4.894 5.607 -19.509 1.00 22.22 O ATOM 685 CB LYS A 44 -4.561 5.469 -22.412 1.00 61.32 C ATOM 686 CG LYS A 44 -5.669 4.440 -22.564 1.00 71.24 C ATOM 687 CD LYS A 44 -5.874 4.053 -24.018 1.00 71.12 C ATOM 688 CE LYS A 44 -6.490 2.668 -24.144 1.00 11.52 C ATOM 689 NZ LYS A 44 -5.500 1.661 -24.618 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.239 3.336 -22.527 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.801 5.906 -21.256 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -5.000 6.423 -22.120 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.083 5.621 -23.380 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.425 3.552 -21.981 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.598 4.842 -22.159 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -6.520 4.785 -24.503 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -4.918 4.076 -24.540 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -6.888 2.359 -23.178 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -7.330 2.706 -24.838 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -5.959 0.731 -24.691 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -5.138 1.943 -25.552 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -4.711 1.606 -23.943 1.00 43.31 H new ATOM 703 N TRP A 45 -3.877 3.601 -19.501 1.00 61.52 N ATOM 704 CA TRP A 45 -4.440 3.198 -18.217 1.00 74.50 C ATOM 705 C TRP A 45 -3.340 2.818 -17.234 1.00 42.02 C ATOM 706 O TRP A 45 -3.600 2.191 -16.206 1.00 73.52 O ATOM 707 CB TRP A 45 -5.402 2.023 -18.406 1.00 42.20 C ATOM 708 CG TRP A 45 -6.709 2.419 -19.023 1.00 43.15 C ATOM 709 CD1 TRP A 45 -7.038 2.373 -20.348 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.863 2.920 -18.339 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.325 2.817 -20.529 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.854 3.158 -19.311 1.00 25.41 C ATOM 713 CE3 TRP A 45 -8.156 3.190 -16.999 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -10.114 3.653 -18.986 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -9.407 3.682 -16.678 1.00 34.23 C ATOM 716 CH2 TRP A 45 -10.373 3.908 -17.666 1.00 24.53 C ATOM 0 H TRP A 45 -3.267 2.906 -19.931 1.00 61.52 H new ATOM 0 HA TRP A 45 -4.989 4.046 -17.807 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -4.925 1.270 -19.034 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -5.591 1.558 -17.438 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.382 2.037 -21.137 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.809 2.882 -21.425 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.419 3.017 -16.229 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.860 3.829 -19.747 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.644 3.896 -15.646 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -11.342 4.291 -17.381 1.00 24.53 H new ATOM 727 N LYS A 46 -2.108 3.200 -17.554 1.00 42.21 N ATOM 728 CA LYS A 46 -0.966 2.900 -16.699 1.00 51.21 C ATOM 729 C LYS A 46 -0.379 4.178 -16.108 1.00 0.41 C ATOM 730 O LYS A 46 -0.426 5.238 -16.731 1.00 73.52 O ATOM 731 CB LYS A 46 0.108 2.152 -17.491 1.00 62.45 C ATOM 732 CG LYS A 46 -0.156 0.662 -17.617 1.00 61.44 C ATOM 733 CD LYS A 46 0.695 -0.140 -16.648 1.00 44.12 C ATOM 734 CE LYS A 46 1.080 -1.492 -17.230 1.00 21.31 C ATOM 735 NZ LYS A 46 1.507 -2.450 -16.173 1.00 41.31 N1+ ATOM 0 H LYS A 46 -1.875 3.719 -18.401 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.312 2.268 -15.882 1.00 51.21 H new ATOM 0 HB2 LYS A 46 0.180 2.585 -18.489 1.00 62.45 H new ATOM 0 HB3 LYS A 46 1.074 2.302 -17.008 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.211 0.461 -17.428 1.00 61.44 H new ATOM 0 HG3 LYS A 46 0.052 0.340 -18.637 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.596 0.422 -16.403 1.00 44.12 H new ATOM 0 HD3 LYS A 46 0.148 -0.286 -15.717 1.00 44.12 H new ATOM 0 HE2 LYS A 46 0.232 -1.907 -17.775 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.888 -1.361 -17.949 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 1.761 -3.359 -16.610 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 2.332 -2.066 -15.669 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 0.727 -2.595 -15.501 1.00 41.31 H new ATOM 749 N GLN A 47 0.173 4.068 -14.904 1.00 64.53 N ATOM 750 CA GLN A 47 0.769 5.216 -14.229 1.00 74.13 C ATOM 751 C GLN A 47 1.824 5.876 -15.111 1.00 13.14 C ATOM 752 O GLN A 47 2.562 5.201 -15.828 1.00 23.10 O ATOM 753 CB GLN A 47 1.394 4.786 -12.902 1.00 24.11 C ATOM 754 CG GLN A 47 0.529 5.101 -11.692 1.00 62.21 C ATOM 755 CD GLN A 47 0.752 4.132 -10.547 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.588 3.233 -10.633 1.00 23.43 O ATOM 757 NE2 GLN A 47 0.002 4.313 -9.465 1.00 45.00 N ATOM 0 H GLN A 47 0.220 3.197 -14.376 1.00 64.53 H new ATOM 0 HA GLN A 47 -0.021 5.941 -14.032 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.587 3.714 -12.931 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.359 5.280 -12.787 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.742 6.114 -11.352 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.521 5.077 -11.984 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -0.679 5.072 -9.438 1.00 45.00 H new ATOM 0 HE22 GLN A 47 0.107 3.693 -8.662 1.00 45.00 H new ATOM 766 N CYS A 48 1.889 7.203 -15.053 1.00 31.24 N ATOM 767 CA CYS A 48 2.852 7.956 -15.847 1.00 22.31 C ATOM 768 C CYS A 48 3.989 8.477 -14.971 1.00 55.30 C ATOM 769 O CYS A 48 5.073 8.790 -15.464 1.00 50.32 O ATOM 770 CB CYS A 48 2.161 9.124 -16.553 1.00 73.10 C ATOM 771 SG CYS A 48 1.833 10.556 -15.475 1.00 25.31 S ATOM 0 H CYS A 48 1.286 7.778 -14.464 1.00 31.24 H new ATOM 0 HA CYS A 48 3.272 7.285 -16.596 1.00 22.31 H new ATOM 0 HB2 CYS A 48 2.781 9.447 -17.389 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.217 8.774 -16.972 1.00 73.10 H new ATOM 776 N ASP A 49 3.732 8.568 -13.671 1.00 45.13 N ATOM 777 CA ASP A 49 4.732 9.050 -12.726 1.00 34.44 C ATOM 778 C ASP A 49 6.052 8.306 -12.905 1.00 31.03 C ATOM 779 O ASP A 49 6.123 7.092 -12.718 1.00 25.13 O ATOM 780 CB ASP A 49 4.231 8.886 -11.291 1.00 20.02 C ATOM 781 CG ASP A 49 4.010 7.432 -10.918 1.00 23.14 C ATOM 782 OD1 ASP A 49 2.909 6.911 -11.194 1.00 41.44 O ATOM 783 OD2 ASP A 49 4.936 6.818 -10.350 1.00 10.54 O1- ATOM 0 H ASP A 49 2.839 8.314 -13.248 1.00 45.13 H new ATOM 0 HA ASP A 49 4.902 10.108 -12.924 1.00 34.44 H new ATOM 0 HB2 ASP A 49 4.953 9.329 -10.604 1.00 20.02 H new ATOM 0 HB3 ASP A 49 3.297 9.435 -11.170 1.00 20.02 H new ATOM 788 N GLY A 50 7.097 9.043 -13.270 1.00 64.44 N ATOM 789 CA GLY A 50 8.400 8.436 -13.470 1.00 42.12 C ATOM 790 C GLY A 50 8.611 7.975 -14.899 1.00 40.31 C ATOM 791 O GLY A 50 9.735 7.989 -15.403 1.00 15.21 O ATOM 0 H GLY A 50 7.064 10.050 -13.431 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.176 9.153 -13.204 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.508 7.585 -12.797 1.00 42.12 H new ATOM 795 N ARG A 51 7.530 7.564 -15.552 1.00 1.11 N ATOM 796 CA ARG A 51 7.603 7.093 -16.930 1.00 3.05 C ATOM 797 C ARG A 51 6.899 8.064 -17.874 1.00 2.25 C ATOM 798 O ARG A 51 6.235 7.649 -18.823 1.00 3.34 O ATOM 799 CB ARG A 51 6.977 5.703 -17.050 1.00 51.11 C ATOM 800 CG ARG A 51 7.689 4.640 -16.230 1.00 20.31 C ATOM 801 CD ARG A 51 8.934 4.130 -16.940 1.00 11.03 C ATOM 802 NE ARG A 51 9.767 3.313 -16.062 1.00 71.21 N ATOM 803 CZ ARG A 51 10.604 3.819 -15.163 1.00 71.51 C ATOM 804 NH1 ARG A 51 10.715 5.133 -15.022 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 11.330 3.011 -14.401 1.00 71.12 N ATOM 0 H ARG A 51 6.593 7.547 -15.150 1.00 1.11 H new ATOM 0 HA ARG A 51 8.654 7.036 -17.213 1.00 3.05 H new ATOM 0 HB2 ARG A 51 5.935 5.755 -16.735 1.00 51.11 H new ATOM 0 HB3 ARG A 51 6.978 5.403 -18.098 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.965 5.052 -15.259 1.00 20.31 H new ATOM 0 HG3 ARG A 51 7.010 3.809 -16.042 1.00 20.31 H new ATOM 0 HD2 ARG A 51 8.640 3.543 -17.811 1.00 11.03 H new ATOM 0 HD3 ARG A 51 9.515 4.976 -17.307 1.00 11.03 H new ATOM 0 HE ARG A 51 9.703 2.298 -16.143 1.00 71.21 H new ATOM 0 HH11 ARG A 51 10.157 5.757 -15.604 1.00 5.32 H new ATOM 0 HH12 ARG A 51 11.358 5.519 -14.331 1.00 5.32 H new ATOM 0 HH21 ARG A 51 11.246 2.000 -14.505 1.00 71.12 H new ATOM 0 HH22 ARG A 51 11.972 3.401 -13.711 1.00 71.12 H new ATOM 819 N GLU A 52 7.050 9.357 -17.606 1.00 24.42 N ATOM 820 CA GLU A 52 6.427 10.386 -18.430 1.00 31.15 C ATOM 821 C GLU A 52 6.980 10.351 -19.852 1.00 45.14 C ATOM 822 O GLU A 52 6.391 10.918 -20.772 1.00 54.45 O ATOM 823 CB GLU A 52 6.653 11.768 -17.817 1.00 70.10 C ATOM 824 CG GLU A 52 8.108 12.205 -17.818 1.00 13.21 C ATOM 825 CD GLU A 52 8.428 13.173 -16.696 1.00 41.43 C ATOM 826 OE1 GLU A 52 8.491 12.729 -15.530 1.00 51.44 O1- ATOM 827 OE2 GLU A 52 8.616 14.374 -16.982 1.00 61.42 O ATOM 0 H GLU A 52 7.598 9.717 -16.825 1.00 24.42 H new ATOM 0 HA GLU A 52 5.356 10.186 -18.469 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.062 12.501 -18.367 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.284 11.766 -16.791 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.747 11.327 -17.728 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.342 12.673 -18.774 1.00 13.21 H new ATOM 834 N ARG A 53 8.116 9.682 -20.024 1.00 4.13 N ATOM 835 CA ARG A 53 8.749 9.575 -21.331 1.00 53.25 C ATOM 836 C ARG A 53 8.989 8.115 -21.702 1.00 61.40 C ATOM 837 O ARG A 53 9.890 7.801 -22.480 1.00 72.20 O ATOM 838 CB ARG A 53 10.075 10.339 -21.343 1.00 72.43 C ATOM 839 CG ARG A 53 9.937 11.806 -20.971 1.00 65.33 C ATOM 840 CD ARG A 53 11.101 12.628 -21.501 1.00 3.24 C ATOM 841 NE ARG A 53 12.384 12.149 -20.995 1.00 34.41 N ATOM 842 CZ ARG A 53 13.496 12.875 -21.007 1.00 52.53 C ATOM 843 NH1 ARG A 53 13.482 14.108 -21.496 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 14.626 12.370 -20.529 1.00 14.35 N ATOM 0 H ARG A 53 8.616 9.206 -19.273 1.00 4.13 H new ATOM 0 HA ARG A 53 8.077 10.014 -22.069 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.766 9.861 -20.649 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.518 10.265 -22.336 1.00 72.43 H new ATOM 0 HG2 ARG A 53 9.002 12.197 -21.372 1.00 65.33 H new ATOM 0 HG3 ARG A 53 9.885 11.904 -19.887 1.00 65.33 H new ATOM 0 HD2 ARG A 53 11.104 12.591 -22.590 1.00 3.24 H new ATOM 0 HD3 ARG A 53 10.966 13.672 -21.218 1.00 3.24 H new ATOM 0 HE ARG A 53 12.429 11.205 -20.611 1.00 34.41 H new ATOM 0 HH11 ARG A 53 12.616 14.501 -21.864 1.00 75.13 H new ATOM 0 HH12 ARG A 53 14.338 14.663 -21.504 1.00 75.13 H new ATOM 0 HH21 ARG A 53 14.642 11.423 -20.151 1.00 14.35 H new ATOM 0 HH22 ARG A 53 15.479 12.929 -20.539 1.00 14.35 H new ATOM 858 N ASP A 54 8.176 7.227 -21.140 1.00 54.44 N ATOM 859 CA ASP A 54 8.298 5.799 -21.411 1.00 31.21 C ATOM 860 C ASP A 54 7.043 5.266 -22.096 1.00 61.13 C ATOM 861 O ASP A 54 7.084 4.247 -22.786 1.00 60.01 O ATOM 862 CB ASP A 54 8.551 5.031 -20.113 1.00 61.24 C ATOM 863 CG ASP A 54 9.678 4.026 -20.245 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.429 2.920 -20.769 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 10.809 4.345 -19.823 1.00 42.13 O ATOM 0 H ASP A 54 7.425 7.471 -20.494 1.00 54.44 H new ATOM 0 HA ASP A 54 9.145 5.653 -22.081 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.789 5.737 -19.317 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.639 4.513 -19.817 1.00 61.24 H new ATOM 870 N CYS A 55 5.928 5.962 -21.900 1.00 51.44 N ATOM 871 CA CYS A 55 4.661 5.561 -22.497 1.00 52.31 C ATOM 872 C CYS A 55 4.818 5.312 -23.994 1.00 63.35 C ATOM 873 O CYS A 55 5.828 5.684 -24.593 1.00 61.14 O ATOM 874 CB CYS A 55 3.596 6.632 -22.256 1.00 15.01 C ATOM 875 SG CYS A 55 3.362 7.066 -20.502 1.00 50.34 S ATOM 0 H CYS A 55 5.877 6.807 -21.332 1.00 51.44 H new ATOM 0 HA CYS A 55 4.345 4.632 -22.023 1.00 52.31 H new ATOM 0 HB2 CYS A 55 3.869 7.531 -22.809 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.647 6.283 -22.663 1.00 15.01 H new ATOM 880 N CYS A 56 3.814 4.681 -24.593 1.00 32.14 N ATOM 881 CA CYS A 56 3.840 4.383 -26.020 1.00 3.14 C ATOM 882 C CYS A 56 3.779 5.665 -26.845 1.00 52.12 C ATOM 883 O CYS A 56 3.715 6.765 -26.298 1.00 1.22 O ATOM 884 CB CYS A 56 2.671 3.468 -26.392 1.00 72.45 C ATOM 885 SG CYS A 56 3.095 1.697 -26.424 1.00 3.31 S ATOM 0 H CYS A 56 2.972 4.366 -24.112 1.00 32.14 H new ATOM 0 HA CYS A 56 4.777 3.873 -26.242 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.861 3.624 -25.680 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.294 3.758 -27.373 1.00 72.45 H new ATOM 890 N ALA A 57 3.799 5.514 -28.165 1.00 24.11 N ATOM 891 CA ALA A 57 3.745 6.658 -29.067 1.00 42.23 C ATOM 892 C ALA A 57 2.355 7.287 -29.071 1.00 72.42 C ATOM 893 O ALA A 57 1.354 6.603 -29.275 1.00 32.44 O ATOM 894 CB ALA A 57 4.141 6.241 -30.475 1.00 3.21 C ATOM 0 H ALA A 57 3.852 4.610 -28.634 1.00 24.11 H new ATOM 0 HA ALA A 57 4.454 7.405 -28.709 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.096 7.106 -31.137 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.156 5.844 -30.465 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.455 5.473 -30.834 1.00 3.21 H new ATOM 900 N GLY A 58 2.302 8.596 -28.843 1.00 45.51 N ATOM 901 CA GLY A 58 1.031 9.295 -28.825 1.00 33.35 C ATOM 902 C GLY A 58 0.520 9.533 -27.417 1.00 32.21 C ATOM 903 O GLY A 58 -0.342 10.384 -27.197 1.00 4.20 O ATOM 0 H GLY A 58 3.117 9.184 -28.670 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.139 10.252 -29.336 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.294 8.717 -29.383 1.00 33.35 H new ATOM 907 N LEU A 59 1.052 8.778 -26.462 1.00 62.12 N ATOM 908 CA LEU A 59 0.643 8.909 -25.067 1.00 12.44 C ATOM 909 C LEU A 59 1.375 10.065 -24.392 1.00 51.41 C ATOM 910 O LEU A 59 2.290 10.654 -24.968 1.00 13.31 O ATOM 911 CB LEU A 59 0.915 7.608 -24.310 1.00 0.22 C ATOM 912 CG LEU A 59 -0.101 6.485 -24.521 1.00 50.25 C ATOM 913 CD1 LEU A 59 0.302 5.246 -23.736 1.00 1.55 C ATOM 914 CD2 LEU A 59 -1.495 6.945 -24.118 1.00 50.20 C ATOM 0 H LEU A 59 1.767 8.069 -26.627 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.427 9.117 -25.046 1.00 12.44 H new ATOM 0 HB2 LEU A 59 1.899 7.240 -24.601 1.00 0.22 H new ATOM 0 HB3 LEU A 59 0.961 7.834 -23.245 1.00 0.22 H new ATOM 0 HG LEU A 59 -0.117 6.229 -25.580 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -0.433 4.457 -23.898 1.00 1.55 H new ATOM 0 HD12 LEU A 59 1.281 4.905 -24.072 1.00 1.55 H new ATOM 0 HD13 LEU A 59 0.347 5.487 -22.674 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -2.205 6.133 -24.275 1.00 50.20 H new ATOM 0 HD22 LEU A 59 -1.494 7.229 -23.066 1.00 50.20 H new ATOM 0 HD23 LEU A 59 -1.785 7.803 -24.725 1.00 50.20 H new ATOM 926 N GLU A 60 0.966 10.383 -23.168 1.00 13.01 N ATOM 927 CA GLU A 60 1.585 11.468 -22.414 1.00 5.33 C ATOM 928 C GLU A 60 1.234 11.371 -20.933 1.00 35.33 C ATOM 929 O GLU A 60 0.229 10.765 -20.560 1.00 50.25 O ATOM 930 CB GLU A 60 1.138 12.822 -22.968 1.00 50.33 C ATOM 931 CG GLU A 60 -0.329 13.129 -22.715 1.00 41.10 C ATOM 932 CD GLU A 60 -0.927 14.031 -23.777 1.00 3.12 C ATOM 933 OE1 GLU A 60 -1.179 13.543 -24.898 1.00 2.21 O1- ATOM 934 OE2 GLU A 60 -1.143 15.226 -23.485 1.00 52.34 O ATOM 0 H GLU A 60 0.210 9.906 -22.677 1.00 13.01 H new ATOM 0 HA GLU A 60 2.666 11.379 -22.519 1.00 5.33 H new ATOM 0 HB2 GLU A 60 1.747 13.607 -22.520 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.326 12.846 -24.041 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.891 12.196 -22.678 1.00 41.10 H new ATOM 0 HG3 GLU A 60 -0.434 13.603 -21.739 1.00 41.10 H new ATOM 941 N CYS A 61 2.070 11.971 -20.092 1.00 32.21 N ATOM 942 CA CYS A 61 1.851 11.951 -18.650 1.00 32.23 C ATOM 943 C CYS A 61 0.604 12.749 -18.280 1.00 41.14 C ATOM 944 O CYS A 61 0.662 13.966 -18.105 1.00 25.31 O ATOM 945 CB CYS A 61 3.069 12.520 -17.921 1.00 74.11 C ATOM 946 SG CYS A 61 3.225 11.967 -16.192 1.00 3.45 S ATOM 0 H CYS A 61 2.906 12.477 -20.384 1.00 32.21 H new ATOM 0 HA CYS A 61 1.704 10.916 -18.343 1.00 32.23 H new ATOM 0 HB2 CYS A 61 3.970 12.236 -18.465 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.015 13.608 -17.940 1.00 74.11 H new ATOM 951 N TRP A 62 -0.521 12.054 -18.160 1.00 31.21 N ATOM 952 CA TRP A 62 -1.783 12.697 -17.810 1.00 62.54 C ATOM 953 C TRP A 62 -1.838 13.009 -16.319 1.00 11.34 C ATOM 954 O TRP A 62 -1.541 12.155 -15.484 1.00 63.25 O ATOM 955 CB TRP A 62 -2.961 11.803 -18.201 1.00 22.53 C ATOM 956 CG TRP A 62 -4.243 12.557 -18.389 1.00 0.54 C ATOM 957 CD1 TRP A 62 -4.403 13.912 -18.389 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.543 11.996 -18.603 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.725 14.230 -18.591 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.445 13.072 -18.725 1.00 12.12 C ATOM 961 CE3 TRP A 62 -6.032 10.691 -18.705 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.807 12.880 -18.942 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.385 10.503 -18.920 1.00 22.24 C ATOM 964 CH2 TRP A 62 -8.259 11.592 -19.038 1.00 43.24 C ATOM 0 H TRP A 62 -0.586 11.046 -18.300 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.850 13.635 -18.362 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.718 11.278 -19.125 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -3.103 11.045 -17.431 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.608 14.629 -18.251 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -6.108 15.174 -18.634 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.366 9.845 -18.618 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.483 13.718 -19.031 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.775 9.499 -18.998 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.310 11.411 -19.208 1.00 43.24 H new ATOM 975 N LYS A 63 -2.223 14.239 -15.990 1.00 23.40 N ATOM 976 CA LYS A 63 -2.319 14.663 -14.599 1.00 52.14 C ATOM 977 C LYS A 63 -3.770 14.659 -14.129 1.00 24.33 C ATOM 978 O LYS A 63 -4.520 15.599 -14.391 1.00 41.02 O ATOM 979 CB LYS A 63 -1.721 16.062 -14.429 1.00 44.12 C ATOM 980 CG LYS A 63 -1.125 16.306 -13.053 1.00 53.51 C ATOM 981 CD LYS A 63 -2.178 16.783 -12.067 1.00 4.40 C ATOM 982 CE LYS A 63 -2.469 18.267 -12.237 1.00 40.12 C ATOM 983 NZ LYS A 63 -1.360 19.112 -11.715 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.473 14.958 -16.668 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.755 13.957 -13.989 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.948 16.211 -15.182 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.496 16.805 -14.617 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.670 15.387 -12.684 1.00 53.51 H new ATOM 0 HG3 LYS A 63 -0.330 17.048 -13.126 1.00 53.51 H new ATOM 0 HD2 LYS A 63 -3.096 16.213 -12.209 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -1.838 16.592 -11.049 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -2.628 18.487 -13.293 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -3.393 18.518 -11.716 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -1.680 20.099 -11.644 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -1.077 18.771 -10.774 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 -0.548 19.057 -12.362 1.00 71.35 H new ATOM 997 N ARG A 64 -4.157 13.596 -13.431 1.00 23.41 N ATOM 998 CA ARG A 64 -5.519 13.471 -12.923 1.00 20.52 C ATOM 999 C ARG A 64 -5.523 13.364 -11.401 1.00 15.01 C ATOM 1000 O ARG A 64 -4.789 12.562 -10.823 1.00 71.20 O ATOM 1001 CB ARG A 64 -6.202 12.246 -13.534 1.00 61.21 C ATOM 1002 CG ARG A 64 -7.130 12.580 -14.690 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.376 11.367 -15.574 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.669 10.744 -15.300 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.830 11.260 -15.686 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -9.861 12.402 -16.359 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -10.965 10.633 -15.399 1.00 55.42 N ATOM 0 H ARG A 64 -3.548 12.810 -13.204 1.00 23.41 H new ATOM 0 HA ARG A 64 -6.071 14.366 -13.208 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.438 11.550 -13.882 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.771 11.733 -12.759 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -8.080 12.947 -14.301 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.697 13.384 -15.285 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -7.332 11.667 -16.621 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.581 10.637 -15.418 1.00 21.45 H new ATOM 0 HE ARG A 64 -8.680 9.864 -14.784 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -8.991 12.887 -16.582 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -10.754 12.796 -16.654 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -10.945 9.754 -14.882 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -11.856 11.030 -15.696 1.00 55.42 H new ATOM 1021 N SER A 65 -6.355 14.178 -10.758 1.00 20.12 N ATOM 1022 CA SER A 65 -6.452 14.177 -9.304 1.00 63.33 C ATOM 1023 C SER A 65 -7.910 14.124 -8.857 1.00 1.01 C ATOM 1024 O SER A 65 -8.762 14.834 -9.391 1.00 23.41 O ATOM 1025 CB SER A 65 -5.775 15.422 -8.726 1.00 25.02 C ATOM 1026 OG SER A 65 -6.230 16.597 -9.374 1.00 51.35 O ATOM 0 H SER A 65 -6.971 14.846 -11.222 1.00 20.12 H new ATOM 0 HA SER A 65 -5.943 13.288 -8.931 1.00 63.33 H new ATOM 0 HB2 SER A 65 -5.981 15.489 -7.658 1.00 25.02 H new ATOM 0 HB3 SER A 65 -4.694 15.337 -8.837 1.00 25.02 H new ATOM 0 HG SER A 65 -5.784 17.378 -8.986 1.00 51.35 H new ATOM 1032 N GLY A 66 -8.190 13.276 -7.871 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.545 13.145 -7.368 1.00 32.50 C ATOM 1034 C GLY A 66 -10.164 11.804 -7.712 1.00 23.21 C ATOM 1035 O GLY A 66 -11.110 11.365 -7.061 1.00 21.34 O ATOM 0 H GLY A 66 -7.503 12.678 -7.412 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.541 13.273 -6.286 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -10.162 13.943 -7.781 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.627 11.153 -8.739 1.00 74.50 N ATOM 1040 CA ASN A 67 -10.134 9.854 -9.170 1.00 52.31 C ATOM 1041 C ASN A 67 -9.105 8.757 -8.915 1.00 13.21 C ATOM 1042 O ASN A 67 -9.419 7.720 -8.331 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.499 9.894 -10.656 1.00 3.14 C ATOM 1044 CG ASN A 67 -11.252 8.655 -11.099 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -11.147 7.596 -10.478 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -12.015 8.780 -12.178 1.00 50.12 N ATOM 0 H ASN A 67 -8.842 11.503 -9.288 1.00 74.50 H new ATOM 0 HA ASN A 67 -11.029 9.629 -8.589 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -11.108 10.776 -10.854 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -9.590 9.994 -11.248 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -12.544 7.980 -12.524 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -12.072 9.676 -12.661 1.00 50.12 H new ATOM 1053 N LYS A 68 -7.875 8.992 -9.359 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.799 8.027 -9.180 1.00 70.13 C ATOM 1055 C LYS A 68 -5.436 8.696 -9.327 1.00 24.21 C ATOM 1056 O LYS A 68 -5.349 9.899 -9.570 1.00 24.20 O ATOM 1057 CB LYS A 68 -6.932 6.888 -10.194 1.00 61.12 C ATOM 1058 CG LYS A 68 -7.811 5.747 -9.716 1.00 42.15 C ATOM 1059 CD LYS A 68 -7.522 4.463 -10.475 1.00 51.10 C ATOM 1060 CE LYS A 68 -6.316 3.736 -9.900 1.00 54.14 C ATOM 1061 NZ LYS A 68 -6.670 2.947 -8.687 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.599 9.845 -9.846 1.00 13.24 H new ATOM 0 HA LYS A 68 -6.877 7.619 -8.172 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -7.341 7.286 -11.123 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -5.940 6.499 -10.423 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -7.650 5.585 -8.650 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -8.859 6.017 -9.842 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -8.395 3.811 -10.435 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -7.343 4.692 -11.526 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -5.898 3.071 -10.656 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -5.541 4.460 -9.649 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -5.821 2.467 -8.325 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -7.045 3.584 -7.956 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -7.391 2.239 -8.932 1.00 5.22 H new ATOM 1075 N SER A 69 -4.375 7.908 -9.180 1.00 71.50 N ATOM 1076 CA SER A 69 -3.017 8.427 -9.295 1.00 14.31 C ATOM 1077 C SER A 69 -2.751 8.948 -10.704 1.00 24.23 C ATOM 1078 O SER A 69 -3.611 8.861 -11.582 1.00 73.23 O ATOM 1079 CB SER A 69 -2.002 7.338 -8.941 1.00 24.24 C ATOM 1080 OG SER A 69 -1.692 7.359 -7.559 1.00 64.42 O ATOM 0 H SER A 69 -4.430 6.909 -8.981 1.00 71.50 H new ATOM 0 HA SER A 69 -2.910 9.256 -8.595 1.00 14.31 H new ATOM 0 HB2 SER A 69 -2.403 6.361 -9.212 1.00 24.24 H new ATOM 0 HB3 SER A 69 -1.092 7.482 -9.523 1.00 24.24 H new ATOM 0 HG SER A 69 -1.043 6.653 -7.359 1.00 64.42 H new ATOM 1086 N SER A 70 -1.555 9.488 -10.912 1.00 24.02 N ATOM 1087 CA SER A 70 -1.176 10.027 -12.213 1.00 70.11 C ATOM 1088 C SER A 70 -1.042 8.911 -13.245 1.00 12.53 C ATOM 1089 O SER A 70 -0.223 8.005 -13.093 1.00 34.55 O ATOM 1090 CB SER A 70 0.140 10.798 -12.105 1.00 35.12 C ATOM 1091 OG SER A 70 0.706 10.664 -10.812 1.00 4.53 O ATOM 0 H SER A 70 -0.832 9.564 -10.197 1.00 24.02 H new ATOM 0 HA SER A 70 -1.962 10.708 -12.540 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.843 10.430 -12.853 1.00 35.12 H new ATOM 0 HB3 SER A 70 -0.034 11.852 -12.322 1.00 35.12 H new ATOM 0 HG SER A 70 0.188 11.195 -10.172 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.853 8.985 -14.295 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.825 7.983 -15.355 1.00 51.23 C ATOM 1099 C VAL A 71 -1.458 8.610 -16.694 1.00 35.12 C ATOM 1100 O VAL A 71 -1.260 9.821 -16.793 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.184 7.271 -15.489 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.419 6.343 -14.307 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.309 8.288 -15.611 1.00 25.23 C ATOM 0 H VAL A 71 -2.538 9.728 -14.435 1.00 24.14 H new ATOM 0 HA VAL A 71 -1.065 7.252 -15.080 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.171 6.668 -16.397 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.384 5.849 -14.419 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.629 5.593 -14.271 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.413 6.922 -13.383 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.262 7.767 -15.705 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.327 8.919 -14.723 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -4.146 8.907 -16.493 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.368 7.777 -17.726 1.00 12.23 N ATOM 1114 CA CYS A 72 -1.025 8.249 -19.063 1.00 12.45 C ATOM 1115 C CYS A 72 -2.258 8.283 -19.961 1.00 40.11 C ATOM 1116 O CYS A 72 -3.219 7.546 -19.742 1.00 33.42 O ATOM 1117 CB CYS A 72 0.047 7.350 -19.682 1.00 45.13 C ATOM 1118 SG CYS A 72 1.685 8.134 -19.822 1.00 32.40 S ATOM 0 H CYS A 72 -1.528 6.772 -17.662 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.634 9.263 -18.976 1.00 12.45 H new ATOM 0 HB2 CYS A 72 0.139 6.446 -19.081 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.282 7.041 -20.674 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.221 9.142 -20.973 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.334 9.272 -21.906 1.00 74.50 C ATOM 1125 C ALA A 73 -2.839 9.615 -23.308 1.00 24.12 C ATOM 1126 O ALA A 73 -1.745 10.149 -23.492 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.313 10.328 -21.417 1.00 34.14 C ATOM 0 H ALA A 73 -1.432 9.759 -21.168 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.848 8.312 -21.955 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -5.138 10.414 -22.124 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.700 10.040 -20.440 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.803 11.288 -21.337 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.660 9.300 -24.320 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.326 9.565 -25.722 1.00 3.31 C ATOM 1135 C PRO A 74 -3.336 11.055 -26.048 1.00 22.40 C ATOM 1136 O PRO A 74 -3.676 11.883 -25.202 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.433 8.843 -26.493 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.581 8.785 -25.545 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.979 8.661 -24.174 1.00 71.33 C ATOM 0 HA PRO A 74 -2.321 9.225 -25.973 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.698 9.382 -27.403 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -4.118 7.844 -26.795 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -6.196 9.682 -25.622 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -6.227 7.935 -25.766 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.587 9.163 -23.421 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.889 7.619 -23.868 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.961 11.389 -27.279 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.929 12.780 -27.716 1.00 21.04 C ATOM 1149 C ILE A 75 -4.293 13.441 -27.547 1.00 1.24 C ATOM 1150 O ILE A 75 -5.328 12.777 -27.596 1.00 71.12 O ATOM 1151 CB ILE A 75 -2.494 12.897 -29.188 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -3.289 11.921 -30.057 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -1.000 12.636 -29.321 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -3.274 12.273 -31.529 1.00 54.32 C ATOM 0 H ILE A 75 -2.675 10.716 -27.990 1.00 63.22 H new ATOM 0 HA ILE A 75 -2.200 13.291 -27.088 1.00 21.04 H new ATOM 0 HB ILE A 75 -2.699 13.911 -29.532 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.883 10.918 -29.927 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -4.321 11.895 -29.708 1.00 51.41 H new ATOM 0 HG21 ILE A 75 -0.707 12.722 -30.367 1.00 51.24 H new ATOM 0 HG22 ILE A 75 -0.449 13.366 -28.729 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.773 11.632 -28.962 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.857 11.539 -32.085 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -3.707 13.263 -31.671 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -2.247 12.271 -31.893 1.00 54.32 H new ATOM 1166 N THR A 76 -4.286 14.756 -27.347 1.00 52.02 N ATOM 1167 CA THR A 76 -5.522 15.508 -27.171 1.00 31.24 C ATOM 1168 C THR A 76 -5.430 16.878 -27.832 1.00 33.21 C ATOM 1169 O THR A 76 -4.613 17.713 -27.442 1.00 71.35 O ATOM 1170 CB THR A 76 -5.861 15.691 -25.680 1.00 2.31 C ATOM 1171 OG1 THR A 76 -4.667 15.963 -24.937 1.00 24.25 O ATOM 1172 CG2 THR A 76 -6.540 14.450 -25.122 1.00 61.00 C ATOM 0 H THR A 76 -3.438 15.321 -27.303 1.00 52.02 H new ATOM 0 HA THR A 76 -6.314 14.930 -27.647 1.00 31.24 H new ATOM 0 HB THR A 76 -6.547 16.533 -25.587 1.00 2.31 H new ATOM 0 HG1 THR A 76 -4.148 16.657 -25.394 1.00 24.25 H new ATOM 0 HG21 THR A 76 -6.769 14.604 -24.068 1.00 61.00 H new ATOM 0 HG22 THR A 76 -7.463 14.262 -25.671 1.00 61.00 H new ATOM 0 HG23 THR A 76 -5.875 13.593 -25.227 1.00 61.00 H new