USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= -0.0131 K(o=-0.013,f=-1) USER MOD Single : A 13 SER OG : rot 73:sc= 0.308 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 141:sc= 0.0638 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.105 18.777 17.413 1.00 0.00 N ATOM 62 CA ASN A 6 30.285 18.935 16.218 1.00 0.00 C ATOM 63 C ASN A 6 28.917 19.501 16.580 1.00 0.00 C ATOM 64 O ASN A 6 28.306 19.164 17.597 1.00 0.00 O ATOM 65 CB ASN A 6 30.126 17.580 15.509 1.00 0.00 C ATOM 66 CG ASN A 6 31.276 17.227 14.579 1.00 0.00 C ATOM 67 OD1 ASN A 6 32.223 17.973 14.379 1.00 0.00 O ATOM 68 ND2 ASN A 6 31.218 16.078 13.953 1.00 0.00 N ATOM 0 HA ASN A 6 30.781 19.634 15.544 1.00 0.00 H new ATOM 0 HB2 ASN A 6 30.028 16.798 16.262 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.199 17.589 14.936 1.00 0.00 H new ATOM 0 HD21 ASN A 6 31.959 15.812 13.305 1.00 0.00 H new ATOM 0 HD22 ASN A 6 30.431 15.449 14.114 1.00 0.00 H new ATOM 75 N LEU A 7 28.416 20.339 15.686 1.00 0.00 N ATOM 76 CA LEU A 7 27.202 21.104 15.828 1.00 0.00 C ATOM 77 C LEU A 7 26.064 20.430 15.092 1.00 0.00 C ATOM 78 O LEU A 7 24.995 20.309 15.669 1.00 0.00 O ATOM 79 CB LEU A 7 27.501 22.504 15.322 1.00 0.00 C ATOM 80 CG LEU A 7 26.447 23.484 15.795 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.091 24.858 15.924 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.308 23.647 14.783 1.00 0.00 C ATOM 0 H LEU A 7 28.878 20.508 14.793 1.00 0.00 H new ATOM 0 HA LEU A 7 26.877 21.165 16.867 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.483 22.821 15.674 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.539 22.501 14.233 1.00 0.00 H new ATOM 0 HG LEU A 7 26.050 23.101 16.735 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.347 25.578 16.264 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.907 24.811 16.645 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.481 25.169 14.955 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.578 24.359 15.168 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.710 24.014 13.839 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.824 22.684 14.621 1.00 0.00 H new ATOM 94 N ARG A 8 26.317 19.799 13.942 1.00 0.00 N ATOM 95 CA ARG A 8 25.414 18.777 13.393 1.00 0.00 C ATOM 96 C ARG A 8 25.541 17.398 14.067 1.00 0.00 C ATOM 97 O ARG A 8 25.339 16.342 13.474 1.00 0.00 O ATOM 98 CB ARG A 8 25.436 18.748 11.861 1.00 0.00 C ATOM 99 CG ARG A 8 24.000 18.466 11.408 1.00 0.00 C ATOM 100 CD ARG A 8 23.167 19.758 11.335 1.00 0.00 C ATOM 101 NE ARG A 8 21.741 19.452 11.158 1.00 0.00 N ATOM 102 CZ ARG A 8 20.710 20.252 11.347 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.814 21.503 11.696 1.00 0.00 N ATOM 104 NH2 ARG A 8 19.522 19.760 11.174 1.00 0.00 N ATOM 0 H ARG A 8 27.142 19.977 13.369 1.00 0.00 H new ATOM 0 HA ARG A 8 24.404 19.088 13.661 1.00 0.00 H new ATOM 0 HB2 ARG A 8 25.789 19.698 11.461 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.115 17.977 11.498 1.00 0.00 H new ATOM 0 HG2 ARG A 8 24.014 17.985 10.430 1.00 0.00 H new ATOM 0 HG3 ARG A 8 23.530 17.767 12.100 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.308 20.339 12.247 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.516 20.375 10.507 1.00 0.00 H new ATOM 0 HE ARG A 8 21.522 18.504 10.851 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.735 21.918 11.839 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.975 22.068 11.826 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.409 18.784 10.901 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.701 20.349 11.311 1.00 0.00 H new ATOM 118 N ALA A 9 25.868 17.460 15.348 1.00 0.00 N ATOM 119 CA ALA A 9 25.707 16.451 16.384 1.00 0.00 C ATOM 120 C ALA A 9 25.057 17.117 17.612 1.00 0.00 C ATOM 121 O ALA A 9 24.104 16.586 18.174 1.00 0.00 O ATOM 122 CB ALA A 9 27.088 15.872 16.706 1.00 0.00 C ATOM 0 H ALA A 9 26.297 18.305 15.727 1.00 0.00 H new ATOM 0 HA ALA A 9 25.062 15.634 16.061 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.992 15.112 17.482 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.512 15.423 15.808 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.744 16.669 17.058 1.00 0.00 H new ATOM 128 N CYS A 10 25.479 18.348 17.932 1.00 0.00 N ATOM 129 CA CYS A 10 24.916 19.151 19.030 1.00 0.00 C ATOM 130 C CYS A 10 23.435 19.465 18.811 1.00 0.00 C ATOM 131 O CYS A 10 22.621 19.269 19.703 1.00 0.00 O ATOM 132 CB CYS A 10 25.651 20.488 19.170 1.00 0.00 C ATOM 133 SG CYS A 10 25.112 21.498 20.572 1.00 0.00 S ATOM 0 H CYS A 10 26.230 18.821 17.430 1.00 0.00 H new ATOM 0 HA CYS A 10 25.036 18.549 19.931 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.719 20.293 19.269 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.515 21.061 18.253 1.00 0.00 H new ATOM 138 N GLU A 11 23.081 19.908 17.603 1.00 0.00 N ATOM 139 CA GLU A 11 21.699 20.120 17.155 1.00 0.00 C ATOM 140 C GLU A 11 20.797 18.915 17.471 1.00 0.00 C ATOM 141 O GLU A 11 19.657 19.071 17.903 1.00 0.00 O ATOM 142 CB GLU A 11 21.705 20.376 15.638 1.00 0.00 C ATOM 143 CG GLU A 11 22.130 21.813 15.300 1.00 0.00 C ATOM 144 CD GLU A 11 20.949 22.791 15.311 1.00 0.00 C ATOM 145 OE1 GLU A 11 20.064 22.659 16.183 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.875 23.690 14.439 1.00 0.00 O ATOM 0 H GLU A 11 23.769 20.137 16.885 1.00 0.00 H new ATOM 0 HA GLU A 11 21.295 20.979 17.691 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.384 19.674 15.154 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.710 20.187 15.234 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.880 22.145 16.018 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.601 21.828 14.317 1.00 0.00 H new ATOM 153 N LEU A 12 21.350 17.710 17.311 1.00 0.00 N ATOM 154 CA LEU A 12 20.661 16.427 17.445 1.00 0.00 C ATOM 155 C LEU A 12 20.593 15.987 18.921 1.00 0.00 C ATOM 156 O LEU A 12 19.563 15.496 19.386 1.00 0.00 O ATOM 157 CB LEU A 12 21.375 15.386 16.552 1.00 0.00 C ATOM 158 CG LEU A 12 21.845 15.883 15.162 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.493 14.743 14.386 1.00 0.00 C ATOM 160 CD2 LEU A 12 20.699 16.440 14.313 1.00 0.00 C ATOM 0 H LEU A 12 22.336 17.599 17.074 1.00 0.00 H new ATOM 0 HA LEU A 12 19.628 16.522 17.110 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.243 15.009 17.093 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.701 14.542 16.404 1.00 0.00 H new ATOM 0 HG LEU A 12 22.558 16.685 15.351 1.00 0.00 H new ATOM 0 HD11 LEU A 12 22.819 15.106 13.411 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.354 14.369 14.940 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.771 13.938 14.251 1.00 0.00 H new ATOM 0 HD21 LEU A 12 21.088 16.773 13.351 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.953 15.662 14.153 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.240 17.283 14.830 1.00 0.00 H new ATOM 172 N SER A 13 21.648 16.255 19.697 1.00 0.00 N ATOM 173 CA SER A 13 21.669 16.101 21.163 1.00 0.00 C ATOM 174 C SER A 13 20.646 17.028 21.817 1.00 0.00 C ATOM 175 O SER A 13 19.812 16.595 22.607 1.00 0.00 O ATOM 176 CB SER A 13 23.066 16.416 21.712 1.00 0.00 C ATOM 177 OG SER A 13 24.032 15.604 21.076 1.00 0.00 O ATOM 0 H SER A 13 22.533 16.593 19.319 1.00 0.00 H new ATOM 0 HA SER A 13 21.413 15.068 21.398 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.300 17.468 21.550 1.00 0.00 H new ATOM 0 HB3 SER A 13 23.089 16.247 22.789 1.00 0.00 H new ATOM 0 HG SER A 13 24.166 15.915 20.156 1.00 0.00 H new ATOM 183 N CYS A 14 20.617 18.295 21.402 1.00 0.00 N ATOM 184 CA CYS A 14 19.640 19.290 21.831 1.00 0.00 C ATOM 185 C CYS A 14 18.212 18.978 21.362 1.00 0.00 C ATOM 186 O CYS A 14 17.246 19.412 21.994 1.00 0.00 O ATOM 187 CB CYS A 14 20.131 20.662 21.357 1.00 0.00 C ATOM 188 SG CYS A 14 21.595 21.214 22.260 1.00 0.00 S ATOM 0 H CYS A 14 21.295 18.666 20.737 1.00 0.00 H new ATOM 0 HA CYS A 14 19.568 19.278 22.919 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.359 20.616 20.292 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.333 21.394 21.481 1.00 0.00 H new ATOM 193 N ARG A 15 18.044 18.134 20.339 1.00 0.00 N ATOM 194 CA ARG A 15 16.737 17.619 19.915 1.00 0.00 C ATOM 195 C ARG A 15 16.081 16.679 20.929 1.00 0.00 C ATOM 196 O ARG A 15 14.871 16.491 20.888 1.00 0.00 O ATOM 197 CB ARG A 15 16.865 16.981 18.520 1.00 0.00 C ATOM 198 CG ARG A 15 15.735 17.499 17.635 1.00 0.00 C ATOM 199 CD ARG A 15 15.957 18.970 17.222 1.00 0.00 C ATOM 200 NE ARG A 15 16.778 19.115 16.007 1.00 0.00 N ATOM 201 CZ ARG A 15 17.516 20.156 15.660 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.756 21.173 16.436 1.00 0.00 N ATOM 203 NH2 ARG A 15 18.021 20.187 14.465 1.00 0.00 N ATOM 0 H ARG A 15 18.820 17.785 19.776 1.00 0.00 H new ATOM 0 HA ARG A 15 16.055 18.467 19.858 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.831 17.227 18.080 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.817 15.895 18.596 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.659 16.878 16.742 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.787 17.410 18.166 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.989 19.444 17.057 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.437 19.502 18.043 1.00 0.00 H new ATOM 0 HE ARG A 15 16.777 18.325 15.362 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.365 21.200 17.378 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.335 21.943 16.103 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.845 19.419 13.817 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.594 20.979 14.174 1.00 0.00 H new ATOM 217 N SER A 16 16.846 16.234 21.922 1.00 0.00 N ATOM 218 CA SER A 16 16.366 15.620 23.174 1.00 0.00 C ATOM 219 C SER A 16 15.327 16.493 23.895 1.00 0.00 C ATOM 220 O SER A 16 14.299 15.987 24.342 1.00 0.00 O ATOM 221 CB SER A 16 17.555 15.378 24.112 1.00 0.00 C ATOM 222 OG SER A 16 17.167 14.806 25.348 1.00 0.00 O ATOM 0 H SER A 16 17.864 16.290 21.882 1.00 0.00 H new ATOM 0 HA SER A 16 15.883 14.679 22.910 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.272 14.720 23.621 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.065 16.323 24.298 1.00 0.00 H new ATOM 0 HG SER A 16 17.959 14.670 25.909 1.00 0.00 H new ATOM 228 N LEU A 17 15.549 17.814 23.959 1.00 0.00 N ATOM 229 CA LEU A 17 14.582 18.793 24.461 1.00 0.00 C ATOM 230 C LEU A 17 13.577 19.198 23.369 1.00 0.00 C ATOM 231 O LEU A 17 12.485 19.686 23.661 1.00 0.00 O ATOM 232 CB LEU A 17 15.388 20.031 24.868 1.00 0.00 C ATOM 233 CG LEU A 17 16.369 19.878 26.040 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.457 20.937 26.214 1.00 0.00 C ATOM 235 CD2 LEU A 17 15.580 19.881 27.341 1.00 0.00 C ATOM 0 H LEU A 17 16.426 18.238 23.656 1.00 0.00 H new ATOM 0 HA LEU A 17 14.019 18.368 25.292 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.952 20.368 23.998 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.684 20.825 25.119 1.00 0.00 H new ATOM 0 HG LEU A 17 16.889 18.951 25.800 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.068 20.691 27.082 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.085 20.963 25.324 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.995 21.913 26.360 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.265 19.773 28.182 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.036 20.821 27.434 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.873 19.051 27.340 1.00 0.00 H new ATOM 247 N GLY A 18 13.992 19.068 22.107 1.00 0.00 N ATOM 248 CA GLY A 18 13.440 19.784 20.959 1.00 0.00 C ATOM 249 C GLY A 18 14.038 21.191 20.802 1.00 0.00 C ATOM 250 O GLY A 18 13.320 22.099 20.397 1.00 0.00 O ATOM 0 H GLY A 18 14.751 18.437 21.849 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.627 19.209 20.052 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.358 19.862 21.069 1.00 0.00 H new ATOM 254 N LEU A 19 15.303 21.408 21.191 1.00 0.00 N ATOM 255 CA LEU A 19 15.997 22.707 21.126 1.00 0.00 C ATOM 256 C LEU A 19 16.838 22.852 19.848 1.00 0.00 C ATOM 257 O LEU A 19 17.016 21.909 19.073 1.00 0.00 O ATOM 258 CB LEU A 19 16.902 22.909 22.368 1.00 0.00 C ATOM 259 CG LEU A 19 16.285 23.038 23.769 1.00 0.00 C ATOM 260 CD1 LEU A 19 16.742 24.178 24.662 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.752 23.149 23.772 1.00 0.00 C ATOM 0 H LEU A 19 15.890 20.665 21.571 1.00 0.00 H new ATOM 0 HA LEU A 19 15.224 23.475 21.110 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.598 22.071 22.399 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.493 23.808 22.193 1.00 0.00 H new ATOM 0 HG LEU A 19 16.659 22.100 24.178 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.213 24.129 25.614 1.00 0.00 H new ATOM 0 HD12 LEU A 19 17.814 24.095 24.838 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.527 25.130 24.176 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.396 23.237 24.798 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.450 24.031 23.206 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.322 22.259 23.313 1.00 0.00 H new ATOM 273 N LEU A 20 17.414 24.043 19.708 1.00 0.00 N ATOM 274 CA LEU A 20 18.464 24.388 18.745 1.00 0.00 C ATOM 275 C LEU A 20 19.831 24.207 19.423 1.00 0.00 C ATOM 276 O LEU A 20 20.009 24.689 20.541 1.00 0.00 O ATOM 277 CB LEU A 20 18.266 25.855 18.322 1.00 0.00 C ATOM 278 CG LEU A 20 19.203 26.332 17.198 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.689 25.879 15.835 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.273 27.857 17.180 1.00 0.00 C ATOM 0 H LEU A 20 17.150 24.837 20.292 1.00 0.00 H new ATOM 0 HA LEU A 20 18.416 23.747 17.865 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.234 25.989 17.998 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.412 26.493 19.194 1.00 0.00 H new ATOM 0 HG LEU A 20 20.187 25.903 17.389 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.367 26.228 15.056 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.636 24.791 15.810 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.696 26.295 15.664 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.939 28.181 16.380 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.277 28.265 17.010 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.653 28.215 18.137 1.00 0.00 H new ATOM 292 N GLY A 21 20.786 23.536 18.780 1.00 0.00 N ATOM 293 CA GLY A 21 22.124 23.283 19.329 1.00 0.00 C ATOM 294 C GLY A 21 23.215 24.174 18.733 1.00 0.00 C ATOM 295 O GLY A 21 23.307 24.313 17.514 1.00 0.00 O ATOM 0 H GLY A 21 20.653 23.145 17.847 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.097 23.430 20.409 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.386 22.239 19.156 1.00 0.00 H new ATOM 299 N LYS A 22 24.078 24.727 19.590 1.00 0.00 N ATOM 300 CA LYS A 22 25.337 25.435 19.279 1.00 0.00 C ATOM 301 C LYS A 22 26.496 24.871 20.099 1.00 0.00 C ATOM 302 O LYS A 22 26.295 24.417 21.221 1.00 0.00 O ATOM 303 CB LYS A 22 25.224 26.944 19.565 1.00 0.00 C ATOM 304 CG LYS A 22 24.246 27.734 18.689 1.00 0.00 C ATOM 305 CD LYS A 22 24.518 27.575 17.191 1.00 0.00 C ATOM 306 CE LYS A 22 23.657 28.545 16.375 1.00 0.00 C ATOM 307 NZ LYS A 22 23.538 28.117 14.962 1.00 0.00 N ATOM 0 H LYS A 22 23.908 24.693 20.595 1.00 0.00 H new ATOM 0 HA LYS A 22 25.527 25.285 18.216 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.930 27.073 20.607 1.00 0.00 H new ATOM 0 HB3 LYS A 22 26.214 27.387 19.456 1.00 0.00 H new ATOM 0 HG2 LYS A 22 23.229 27.406 18.904 1.00 0.00 H new ATOM 0 HG3 LYS A 22 24.303 28.790 18.952 1.00 0.00 H new ATOM 0 HD2 LYS A 22 25.573 27.758 16.987 1.00 0.00 H new ATOM 0 HD3 LYS A 22 24.308 26.550 16.886 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.664 28.612 16.820 1.00 0.00 H new ATOM 0 HE3 LYS A 22 24.094 29.543 16.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.949 28.798 14.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 24.483 28.077 14.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.098 27.175 14.920 1.00 0.00 H new ATOM 321 N CYS A 23 27.712 24.928 19.560 1.00 0.00 N ATOM 322 CA CYS A 23 28.916 24.386 20.195 1.00 0.00 C ATOM 323 C CYS A 23 29.962 25.470 20.512 1.00 0.00 C ATOM 324 O CYS A 23 30.561 26.062 19.609 1.00 0.00 O ATOM 325 CB CYS A 23 29.458 23.289 19.281 1.00 0.00 C ATOM 326 SG CYS A 23 29.224 21.620 19.933 1.00 0.00 S ATOM 0 H CYS A 23 27.894 25.359 18.654 1.00 0.00 H new ATOM 0 HA CYS A 23 28.665 23.966 21.169 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.968 23.362 18.310 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.522 23.459 19.115 1.00 0.00 H new ATOM 0 HG CYS A 23 28.907 20.815 18.962 1.00 0.00 H new ATOM 331 N ILE A 24 30.192 25.713 21.804 1.00 0.00 N ATOM 332 CA ILE A 24 31.012 26.813 22.337 1.00 0.00 C ATOM 333 C ILE A 24 32.084 26.270 23.288 1.00 0.00 C ATOM 334 O ILE A 24 31.770 25.678 24.324 1.00 0.00 O ATOM 335 CB ILE A 24 30.134 27.864 23.063 1.00 0.00 C ATOM 336 CG1 ILE A 24 29.036 28.473 22.158 1.00 0.00 C ATOM 337 CG2 ILE A 24 31.002 29.015 23.603 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.697 27.739 22.262 1.00 0.00 C ATOM 0 H ILE A 24 29.798 25.128 22.541 1.00 0.00 H new ATOM 0 HA ILE A 24 31.503 27.303 21.496 1.00 0.00 H new ATOM 0 HB ILE A 24 29.646 27.327 23.877 1.00 0.00 H new ATOM 0 HG12 ILE A 24 28.892 29.520 22.426 1.00 0.00 H new ATOM 0 HG13 ILE A 24 29.375 28.453 21.122 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.368 29.743 24.109 1.00 0.00 H new ATOM 0 HG22 ILE A 24 31.734 28.619 24.307 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.520 29.499 22.775 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.970 28.214 21.604 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.829 26.698 21.966 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.338 27.781 23.290 1.00 0.00 H new ATOM 350 N GLY A 25 33.353 26.535 22.983 1.00 0.00 N ATOM 351 CA GLY A 25 34.492 26.187 23.842 1.00 0.00 C ATOM 352 C GLY A 25 34.635 24.683 24.109 1.00 0.00 C ATOM 353 O GLY A 25 35.078 24.307 25.194 1.00 0.00 O ATOM 0 H GLY A 25 33.627 27.005 22.120 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.408 26.552 23.378 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.388 26.706 24.795 1.00 0.00 H new ATOM 357 N GLU A 26 34.228 23.843 23.151 1.00 0.00 N ATOM 358 CA GLU A 26 34.052 22.382 23.224 1.00 0.00 C ATOM 359 C GLU A 26 32.839 21.879 24.049 1.00 0.00 C ATOM 360 O GLU A 26 32.702 20.671 24.261 1.00 0.00 O ATOM 361 CB GLU A 26 35.364 21.641 23.549 1.00 0.00 C ATOM 362 CG GLU A 26 36.538 21.924 22.594 1.00 0.00 C ATOM 363 CD GLU A 26 37.806 21.172 23.032 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.165 21.243 24.238 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.461 20.514 22.189 1.00 0.00 O ATOM 0 H GLU A 26 33.992 24.195 22.223 1.00 0.00 H new ATOM 0 HA GLU A 26 33.775 22.108 22.206 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.670 21.906 24.561 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.166 20.569 23.546 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.267 21.625 21.582 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.738 22.995 22.567 1.00 0.00 H new ATOM 372 N GLU A 27 31.909 22.759 24.449 1.00 0.00 N ATOM 373 CA GLU A 27 30.620 22.378 25.049 1.00 0.00 C ATOM 374 C GLU A 27 29.397 22.697 24.175 1.00 0.00 C ATOM 375 O GLU A 27 29.185 23.826 23.733 1.00 0.00 O ATOM 376 CB GLU A 27 30.451 22.959 26.465 1.00 0.00 C ATOM 377 CG GLU A 27 31.043 22.062 27.562 1.00 0.00 C ATOM 378 CD GLU A 27 30.291 20.729 27.679 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.248 20.647 28.369 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.707 19.730 27.051 1.00 0.00 O ATOM 0 H GLU A 27 32.032 23.768 24.364 1.00 0.00 H new ATOM 0 HA GLU A 27 30.659 21.291 25.122 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.928 23.938 26.508 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.390 23.113 26.663 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.093 21.868 27.345 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.006 22.585 28.518 1.00 0.00 H new ATOM 387 N CYS A 28 28.548 21.685 23.977 1.00 0.00 N ATOM 388 CA CYS A 28 27.263 21.798 23.289 1.00 0.00 C ATOM 389 C CYS A 28 26.191 22.398 24.216 1.00 0.00 C ATOM 390 O CYS A 28 26.004 21.916 25.337 1.00 0.00 O ATOM 391 CB CYS A 28 26.867 20.404 22.783 1.00 0.00 C ATOM 392 SG CYS A 28 25.176 20.246 22.169 1.00 0.00 S ATOM 0 H CYS A 28 28.743 20.738 24.301 1.00 0.00 H new ATOM 0 HA CYS A 28 27.349 22.477 22.441 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.552 20.119 21.985 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.008 19.689 23.594 1.00 0.00 H new ATOM 397 N LYS A 29 25.472 23.422 23.738 1.00 0.00 N ATOM 398 CA LYS A 29 24.423 24.171 24.448 1.00 0.00 C ATOM 399 C LYS A 29 23.120 24.196 23.633 1.00 0.00 C ATOM 400 O LYS A 29 23.166 24.384 22.416 1.00 0.00 O ATOM 401 CB LYS A 29 24.907 25.616 24.686 1.00 0.00 C ATOM 402 CG LYS A 29 26.286 25.808 25.349 1.00 0.00 C ATOM 403 CD LYS A 29 26.415 25.224 26.761 1.00 0.00 C ATOM 404 CE LYS A 29 27.758 25.641 27.381 1.00 0.00 C ATOM 405 NZ LYS A 29 27.920 25.091 28.748 1.00 0.00 N ATOM 0 H LYS A 29 25.614 23.771 22.790 1.00 0.00 H new ATOM 0 HA LYS A 29 24.225 23.678 25.400 1.00 0.00 H new ATOM 0 HB2 LYS A 29 24.923 26.128 23.724 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.164 26.121 25.303 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.044 25.352 24.713 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.506 26.875 25.392 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.593 25.574 27.385 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.345 24.137 26.722 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.575 25.294 26.749 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.822 26.729 27.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 28.837 25.392 29.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.154 25.443 29.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.884 24.052 28.711 1.00 0.00 H new ATOM 419 N CYS A 30 21.960 24.077 24.286 1.00 0.00 N ATOM 420 CA CYS A 30 20.642 24.043 23.697 1.00 0.00 C ATOM 421 C CYS A 30 19.911 25.345 24.032 1.00 0.00 C ATOM 422 O CYS A 30 19.842 25.737 25.206 1.00 0.00 O ATOM 423 CB CYS A 30 19.956 22.789 24.234 1.00 0.00 C ATOM 424 SG CYS A 30 20.951 21.277 24.189 1.00 0.00 S ATOM 0 H CYS A 30 21.928 23.998 25.302 1.00 0.00 H new ATOM 0 HA CYS A 30 20.658 23.984 22.609 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.654 22.974 25.265 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.045 22.621 23.660 1.00 0.00 H new ATOM 429 N VAL A 31 19.321 25.982 23.020 1.00 0.00 N ATOM 430 CA VAL A 31 18.446 27.153 23.178 1.00 0.00 C ATOM 431 C VAL A 31 17.045 26.912 22.595 1.00 0.00 C ATOM 432 O VAL A 31 16.897 26.140 21.643 1.00 0.00 O ATOM 433 CB VAL A 31 19.038 28.436 22.588 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.371 28.813 23.243 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.221 28.318 21.074 1.00 0.00 C ATOM 0 H VAL A 31 19.438 25.696 22.048 1.00 0.00 H new ATOM 0 HA VAL A 31 18.360 27.296 24.255 1.00 0.00 H new ATOM 0 HB VAL A 31 18.322 29.230 22.798 1.00 0.00 H new ATOM 0 HG11 VAL A 31 20.752 29.729 22.792 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.220 28.970 24.311 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.091 28.008 23.093 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.643 29.245 20.685 1.00 0.00 H new ATOM 0 HG22 VAL A 31 19.896 27.491 20.852 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.255 28.134 20.604 1.00 0.00 H new ATOM 445 N PRO A 32 15.994 27.506 23.183 1.00 0.00 N ATOM 446 CA PRO A 32 14.625 27.072 22.949 1.00 0.00 C ATOM 447 C PRO A 32 14.110 27.294 21.527 1.00 0.00 C ATOM 448 O PRO A 32 14.201 28.391 20.968 1.00 0.00 O ATOM 449 CB PRO A 32 13.759 27.728 24.029 1.00 0.00 C ATOM 450 CG PRO A 32 14.665 28.754 24.701 1.00 0.00 C ATOM 451 CD PRO A 32 16.059 28.190 24.456 1.00 0.00 C ATOM 0 HA PRO A 32 14.577 25.986 23.029 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.880 28.204 23.594 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.399 26.991 24.747 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.547 29.745 24.263 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.449 28.848 25.765 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.804 28.986 24.434 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.348 27.505 25.253 1.00 0.00 H new ATOM 459 N TYR A 33 13.513 26.234 20.978 1.00 0.00 N ATOM 460 CA TYR A 33 12.505 26.351 19.903 1.00 0.00 C ATOM 461 C TYR A 33 11.209 27.032 20.391 1.00 0.00 C ATOM 462 O TYR A 33 10.930 28.183 19.985 1.00 0.00 O ATOM 463 CB TYR A 33 12.174 24.977 19.298 1.00 0.00 C ATOM 464 CG TYR A 33 13.035 24.430 18.167 1.00 0.00 C ATOM 465 CD1 TYR A 33 14.364 24.844 17.936 1.00 0.00 C ATOM 466 CD2 TYR A 33 12.438 23.491 17.301 1.00 0.00 C ATOM 467 CE1 TYR A 33 15.068 24.340 16.818 1.00 0.00 C ATOM 468 CE2 TYR A 33 13.142 22.983 16.195 1.00 0.00 C ATOM 469 CZ TYR A 33 14.456 23.420 15.938 1.00 0.00 C ATOM 470 OH TYR A 33 15.092 22.978 14.819 1.00 0.00 O ATOM 471 OXT TYR A 33 10.440 26.414 21.163 1.00 0.00 O ATOM 0 H TYR A 33 13.708 25.273 21.258 1.00 0.00 H new ATOM 0 HA TYR A 33 12.948 26.982 19.132 1.00 0.00 H new ATOM 0 HB2 TYR A 33 12.198 24.249 20.109 1.00 0.00 H new ATOM 0 HB3 TYR A 33 11.147 25.018 18.936 1.00 0.00 H new ATOM 0 HD1 TYR A 33 14.841 25.541 18.609 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.428 23.158 17.489 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.083 24.661 16.635 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.676 22.259 15.543 1.00 0.00 H new ATOM 0 HH TYR A 33 14.513 22.349 14.340 1.00 0.00 H new