USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.11 K(o=-0.11,f=-2.6!) USER MOD Single : A 21 SER OG : rot 81:sc= 0.791 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 82:sc= 1.16 USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= -0.141 (180deg=-1.45!) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0204 X(o=-0.02,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 6.633 4.112 1.268 1.00 0.00 N ATOM 90 CA THR A 7 6.984 2.710 0.902 1.00 0.00 C ATOM 91 C THR A 7 5.722 1.845 0.820 1.00 0.00 C ATOM 92 O THR A 7 4.730 2.112 1.467 1.00 0.00 O ATOM 93 CB THR A 7 7.896 2.224 2.029 1.00 0.00 C ATOM 94 OG1 THR A 7 7.239 2.399 3.277 1.00 0.00 O ATOM 95 CG2 THR A 7 9.197 3.029 2.017 1.00 0.00 C ATOM 0 HA THR A 7 7.469 2.649 -0.072 1.00 0.00 H new ATOM 0 HB THR A 7 8.124 1.168 1.884 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.822 2.087 4.000 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.847 2.682 2.821 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.700 2.893 1.060 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.972 4.086 2.162 1.00 0.00 H new ATOM 103 N GLY A 8 5.757 0.809 0.025 1.00 0.00 N ATOM 104 CA GLY A 8 4.565 -0.077 -0.102 1.00 0.00 C ATOM 105 C GLY A 8 4.018 -0.407 1.287 1.00 0.00 C ATOM 106 O GLY A 8 2.831 -0.600 1.467 1.00 0.00 O ATOM 0 H GLY A 8 6.560 0.538 -0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.797 0.414 -0.699 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.836 -0.995 -0.624 1.00 0.00 H new ATOM 110 N ALA A 9 4.871 -0.476 2.272 1.00 0.00 N ATOM 111 CA ALA A 9 4.395 -0.797 3.649 1.00 0.00 C ATOM 112 C ALA A 9 3.318 0.200 4.081 1.00 0.00 C ATOM 113 O ALA A 9 2.391 -0.141 4.789 1.00 0.00 O ATOM 114 CB ALA A 9 5.633 -0.670 4.538 1.00 0.00 C ATOM 0 H ALA A 9 5.876 -0.324 2.184 1.00 0.00 H new ATOM 0 HA ALA A 9 3.951 -1.791 3.711 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.364 -0.892 5.571 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.395 -1.373 4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.024 0.346 4.475 1.00 0.00 H new ATOM 120 N GLU A 10 3.431 1.429 3.660 1.00 0.00 N ATOM 121 CA GLU A 10 2.411 2.446 4.047 1.00 0.00 C ATOM 122 C GLU A 10 1.130 2.240 3.234 1.00 0.00 C ATOM 123 O GLU A 10 0.036 2.467 3.713 1.00 0.00 O ATOM 124 CB GLU A 10 3.055 3.793 3.718 1.00 0.00 C ATOM 125 CG GLU A 10 4.383 3.920 4.470 1.00 0.00 C ATOM 126 CD GLU A 10 4.340 5.151 5.377 1.00 0.00 C ATOM 127 OE1 GLU A 10 3.809 6.161 4.947 1.00 0.00 O ATOM 128 OE2 GLU A 10 4.842 5.063 6.486 1.00 0.00 O ATOM 0 H GLU A 10 4.184 1.774 3.065 1.00 0.00 H new ATOM 0 HA GLU A 10 2.130 2.378 5.098 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.223 3.875 2.644 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.386 4.606 3.999 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.564 3.024 5.064 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.207 4.005 3.762 1.00 0.00 H new ATOM 135 N CYS A 11 1.257 1.805 2.010 1.00 0.00 N ATOM 136 CA CYS A 11 0.046 1.578 1.167 1.00 0.00 C ATOM 137 C CYS A 11 -0.758 0.395 1.713 1.00 0.00 C ATOM 138 O CYS A 11 -1.962 0.327 1.563 1.00 0.00 O ATOM 139 CB CYS A 11 0.591 1.263 -0.226 1.00 0.00 C ATOM 140 SG CYS A 11 0.194 2.625 -1.350 1.00 0.00 S ATOM 0 H CYS A 11 2.146 1.597 1.556 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.623 2.439 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.670 1.117 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.158 0.334 -0.596 1.00 0.00 H new ATOM 0 HG CYS A 11 0.659 2.360 -2.535 1.00 0.00 H new ATOM 145 N TYR A 12 -0.096 -0.535 2.348 1.00 0.00 N ATOM 146 CA TYR A 12 -0.807 -1.718 2.915 1.00 0.00 C ATOM 147 C TYR A 12 -2.141 -1.297 3.533 1.00 0.00 C ATOM 148 O TYR A 12 -3.088 -2.052 3.567 1.00 0.00 O ATOM 149 CB TYR A 12 0.134 -2.244 3.998 1.00 0.00 C ATOM 150 CG TYR A 12 -0.621 -3.168 4.925 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.379 -4.222 4.400 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.570 -2.965 6.309 1.00 0.00 C ATOM 153 CE1 TYR A 12 -2.083 -5.074 5.260 1.00 0.00 C ATOM 154 CE2 TYR A 12 -1.275 -3.817 7.168 1.00 0.00 C ATOM 155 CZ TYR A 12 -2.032 -4.871 6.644 1.00 0.00 C ATOM 156 OH TYR A 12 -2.728 -5.709 7.490 1.00 0.00 O ATOM 0 H TYR A 12 0.913 -0.526 2.499 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.035 -2.467 2.157 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.969 -2.775 3.541 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.555 -1.412 4.562 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.421 -4.378 3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.013 -2.151 6.714 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.666 -5.888 4.855 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.235 -3.661 8.236 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.584 -5.430 8.418 1.00 0.00 H new ATOM 166 N SER A 13 -2.215 -0.105 4.040 1.00 0.00 N ATOM 167 CA SER A 13 -3.486 0.358 4.673 1.00 0.00 C ATOM 168 C SER A 13 -4.539 0.691 3.605 1.00 0.00 C ATOM 169 O SER A 13 -5.708 0.401 3.765 1.00 0.00 O ATOM 170 CB SER A 13 -3.102 1.611 5.458 1.00 0.00 C ATOM 171 OG SER A 13 -3.909 1.699 6.625 1.00 0.00 O ATOM 0 H SER A 13 -1.454 0.574 4.047 1.00 0.00 H new ATOM 0 HA SER A 13 -3.926 -0.409 5.311 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.048 1.573 5.733 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.239 2.498 4.839 1.00 0.00 H new ATOM 0 HG SER A 13 -3.664 2.501 7.132 1.00 0.00 H new ATOM 177 N TRP A 14 -4.136 1.304 2.525 1.00 0.00 N ATOM 178 CA TRP A 14 -5.119 1.662 1.457 1.00 0.00 C ATOM 179 C TRP A 14 -5.678 0.398 0.789 1.00 0.00 C ATOM 180 O TRP A 14 -6.864 0.141 0.819 1.00 0.00 O ATOM 181 CB TRP A 14 -4.315 2.489 0.452 1.00 0.00 C ATOM 182 CG TRP A 14 -5.207 2.922 -0.667 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.263 3.758 -0.538 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.139 2.561 -2.076 1.00 0.00 C ATOM 185 NE1 TRP A 14 -6.849 3.931 -1.779 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.192 3.213 -2.759 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.274 1.738 -2.820 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -6.381 3.054 -4.133 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -4.462 1.576 -4.202 1.00 0.00 C ATOM 190 CH2 TRP A 14 -5.513 2.233 -4.858 1.00 0.00 C ATOM 0 H TRP A 14 -3.171 1.573 2.334 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.976 2.208 1.852 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.884 3.360 0.945 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.485 1.900 0.062 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.594 4.215 0.383 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.666 4.517 -1.949 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.461 1.228 -2.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.193 3.562 -4.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.793 0.941 -4.764 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.651 2.105 -5.921 1.00 0.00 H new ATOM 201 N CYS A 15 -4.833 -0.388 0.187 1.00 0.00 N ATOM 202 CA CYS A 15 -5.308 -1.636 -0.487 1.00 0.00 C ATOM 203 C CYS A 15 -6.319 -2.383 0.392 1.00 0.00 C ATOM 204 O CYS A 15 -7.261 -2.975 -0.094 1.00 0.00 O ATOM 205 CB CYS A 15 -4.048 -2.485 -0.673 1.00 0.00 C ATOM 206 SG CYS A 15 -3.109 -2.500 0.876 1.00 0.00 S ATOM 0 H CYS A 15 -3.828 -0.223 0.130 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.811 -1.419 -1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.318 -3.502 -0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.437 -2.079 -1.479 1.00 0.00 H new ATOM 211 N ILE A 16 -6.118 -2.377 1.679 1.00 0.00 N ATOM 212 CA ILE A 16 -7.050 -3.106 2.590 1.00 0.00 C ATOM 213 C ILE A 16 -8.407 -2.399 2.686 1.00 0.00 C ATOM 214 O ILE A 16 -9.403 -3.005 3.028 1.00 0.00 O ATOM 215 CB ILE A 16 -6.343 -3.102 3.944 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.973 -3.770 3.794 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.183 -3.871 4.967 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.142 -5.288 3.712 1.00 0.00 C ATOM 0 H ILE A 16 -5.347 -1.898 2.143 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.264 -4.113 2.231 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.215 -2.076 4.289 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.475 -3.402 2.897 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.337 -3.511 4.641 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.676 -3.866 5.932 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.159 -3.396 5.068 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.314 -4.900 4.631 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.164 -5.758 3.605 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.621 -5.650 4.621 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.761 -5.539 2.851 1.00 0.00 H new ATOM 230 N LYS A 17 -8.465 -1.129 2.394 1.00 0.00 N ATOM 231 CA LYS A 17 -9.772 -0.413 2.481 1.00 0.00 C ATOM 232 C LYS A 17 -10.781 -1.024 1.503 1.00 0.00 C ATOM 233 O LYS A 17 -11.976 -0.863 1.649 1.00 0.00 O ATOM 234 CB LYS A 17 -9.466 1.037 2.106 1.00 0.00 C ATOM 235 CG LYS A 17 -9.630 1.926 3.339 1.00 0.00 C ATOM 236 CD LYS A 17 -10.856 2.826 3.162 1.00 0.00 C ATOM 237 CE LYS A 17 -10.792 3.982 4.165 1.00 0.00 C ATOM 238 NZ LYS A 17 -10.013 5.049 3.476 1.00 0.00 N ATOM 0 H LYS A 17 -7.672 -0.559 2.101 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.212 -0.487 3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.450 1.117 1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.137 1.368 1.313 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.744 1.311 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.737 2.534 3.483 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.890 3.215 2.144 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.768 2.249 3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.790 4.331 4.429 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.306 3.674 5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.927 5.875 4.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.065 4.691 3.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.503 5.327 2.602 1.00 0.00 H new ATOM 252 N GLN A 18 -10.311 -1.733 0.510 1.00 0.00 N ATOM 253 CA GLN A 18 -11.250 -2.357 -0.467 1.00 0.00 C ATOM 254 C GLN A 18 -12.012 -3.505 0.201 1.00 0.00 C ATOM 255 O GLN A 18 -13.082 -3.889 -0.228 1.00 0.00 O ATOM 256 CB GLN A 18 -10.362 -2.881 -1.596 1.00 0.00 C ATOM 257 CG GLN A 18 -9.520 -1.733 -2.156 1.00 0.00 C ATOM 258 CD GLN A 18 -10.416 -0.792 -2.966 1.00 0.00 C ATOM 259 OE1 GLN A 18 -11.566 -1.095 -3.214 1.00 0.00 O ATOM 260 NE2 GLN A 18 -9.934 0.343 -3.390 1.00 0.00 N ATOM 0 H GLN A 18 -9.321 -1.906 0.334 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.995 -1.652 -0.836 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.714 -3.675 -1.225 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.976 -3.314 -2.385 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.043 -1.187 -1.342 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.723 -2.126 -2.787 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.968 0.597 -3.181 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.523 0.977 -3.930 1.00 0.00 H new ATOM 269 N ASP A 19 -11.469 -4.048 1.256 1.00 0.00 N ATOM 270 CA ASP A 19 -12.157 -5.163 1.967 1.00 0.00 C ATOM 271 C ASP A 19 -12.218 -6.420 1.091 1.00 0.00 C ATOM 272 O ASP A 19 -13.211 -7.118 1.065 1.00 0.00 O ATOM 273 CB ASP A 19 -13.566 -4.641 2.250 1.00 0.00 C ATOM 274 CG ASP A 19 -14.058 -5.195 3.589 1.00 0.00 C ATOM 275 OD1 ASP A 19 -13.515 -4.799 4.606 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.968 -6.006 3.572 1.00 0.00 O ATOM 0 H ASP A 19 -10.575 -3.766 1.658 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.630 -5.447 2.878 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.563 -3.551 2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.243 -4.940 1.450 1.00 0.00 H new ATOM 281 N LEU A 20 -11.164 -6.724 0.382 1.00 0.00 N ATOM 282 CA LEU A 20 -11.179 -7.950 -0.473 1.00 0.00 C ATOM 283 C LEU A 20 -10.622 -9.135 0.318 1.00 0.00 C ATOM 284 O LEU A 20 -11.213 -10.195 0.366 1.00 0.00 O ATOM 285 CB LEU A 20 -10.271 -7.645 -1.667 1.00 0.00 C ATOM 286 CG LEU A 20 -10.447 -6.192 -2.110 1.00 0.00 C ATOM 287 CD1 LEU A 20 -9.783 -5.995 -3.473 1.00 0.00 C ATOM 288 CD2 LEU A 20 -11.940 -5.868 -2.219 1.00 0.00 C ATOM 0 H LEU A 20 -10.300 -6.183 0.356 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.188 -8.205 -0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.231 -7.827 -1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.508 -8.315 -2.493 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.985 -5.529 -1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.907 -4.960 -3.792 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.721 -6.227 -3.397 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.248 -6.658 -4.203 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.065 -4.832 -2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.403 -6.529 -2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.415 -6.012 -1.249 1.00 0.00 H new ATOM 300 N SER A 21 -9.486 -8.958 0.936 1.00 0.00 N ATOM 301 CA SER A 21 -8.877 -10.067 1.727 1.00 0.00 C ATOM 302 C SER A 21 -7.472 -9.671 2.191 1.00 0.00 C ATOM 303 O SER A 21 -6.680 -9.156 1.426 1.00 0.00 O ATOM 304 CB SER A 21 -8.807 -11.250 0.763 1.00 0.00 C ATOM 305 OG SER A 21 -9.958 -12.067 0.934 1.00 0.00 O ATOM 0 H SER A 21 -8.951 -8.090 0.927 1.00 0.00 H new ATOM 0 HA SER A 21 -9.455 -10.304 2.620 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.751 -10.893 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.904 -11.831 0.948 1.00 0.00 H new ATOM 0 HG SER A 21 -10.714 -11.673 0.450 1.00 0.00 H new ATOM 311 N LYS A 22 -7.154 -9.907 3.435 1.00 0.00 N ATOM 312 CA LYS A 22 -5.797 -9.542 3.940 1.00 0.00 C ATOM 313 C LYS A 22 -4.723 -10.079 2.994 1.00 0.00 C ATOM 314 O LYS A 22 -3.612 -9.589 2.956 1.00 0.00 O ATOM 315 CB LYS A 22 -5.691 -10.211 5.311 1.00 0.00 C ATOM 316 CG LYS A 22 -4.664 -9.465 6.167 1.00 0.00 C ATOM 317 CD LYS A 22 -4.615 -10.088 7.564 1.00 0.00 C ATOM 318 CE LYS A 22 -4.204 -9.023 8.584 1.00 0.00 C ATOM 319 NZ LYS A 22 -4.951 -9.372 9.824 1.00 0.00 N ATOM 0 H LYS A 22 -7.773 -10.336 4.123 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.654 -8.463 4.003 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.663 -10.208 5.805 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.395 -11.254 5.196 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.680 -9.515 5.700 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.930 -8.410 6.237 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.590 -10.499 7.825 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.905 -10.915 7.580 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.128 -9.034 8.755 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.461 -8.023 8.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.722 -8.686 10.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.973 -9.347 9.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.681 -10.327 10.135 1.00 0.00 H new ATOM 333 N ASP A 23 -5.049 -11.075 2.220 1.00 0.00 N ATOM 334 CA ASP A 23 -4.052 -11.637 1.268 1.00 0.00 C ATOM 335 C ASP A 23 -4.185 -10.935 -0.085 1.00 0.00 C ATOM 336 O ASP A 23 -3.374 -11.112 -0.971 1.00 0.00 O ATOM 337 CB ASP A 23 -4.404 -13.119 1.145 1.00 0.00 C ATOM 338 CG ASP A 23 -3.696 -13.710 -0.075 1.00 0.00 C ATOM 339 OD1 ASP A 23 -4.073 -13.359 -1.182 1.00 0.00 O ATOM 340 OD2 ASP A 23 -2.786 -14.500 0.116 1.00 0.00 O ATOM 0 H ASP A 23 -5.964 -11.525 2.205 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.025 -11.498 1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.103 -13.652 2.047 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.483 -13.241 1.048 1.00 0.00 H new ATOM 345 N TRP A 24 -5.205 -10.136 -0.245 1.00 0.00 N ATOM 346 CA TRP A 24 -5.397 -9.417 -1.534 1.00 0.00 C ATOM 347 C TRP A 24 -4.409 -8.247 -1.626 1.00 0.00 C ATOM 348 O TRP A 24 -3.696 -8.095 -2.598 1.00 0.00 O ATOM 349 CB TRP A 24 -6.865 -8.942 -1.499 1.00 0.00 C ATOM 350 CG TRP A 24 -6.955 -7.447 -1.382 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.163 -6.765 -0.232 1.00 0.00 C ATOM 352 CD2 TRP A 24 -6.846 -6.449 -2.434 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.188 -5.410 -0.515 1.00 0.00 N ATOM 354 CE2 TRP A 24 -6.998 -5.165 -1.860 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.632 -6.533 -3.820 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -6.941 -4.007 -2.636 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.574 -5.371 -4.604 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.728 -4.109 -4.013 1.00 0.00 C ATOM 0 H TRP A 24 -5.915 -9.951 0.464 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.209 -10.038 -2.410 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.376 -9.269 -2.404 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.379 -9.406 -0.657 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.289 -7.205 0.746 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.330 -4.682 0.185 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.511 -7.500 -4.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.061 -3.038 -2.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.410 -5.449 -5.669 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -6.682 -3.218 -4.621 1.00 0.00 H new ATOM 369 N CYS A 25 -4.365 -7.419 -0.617 1.00 0.00 N ATOM 370 CA CYS A 25 -3.427 -6.263 -0.646 1.00 0.00 C ATOM 371 C CYS A 25 -1.980 -6.765 -0.641 1.00 0.00 C ATOM 372 O CYS A 25 -1.151 -6.300 -1.399 1.00 0.00 O ATOM 373 CB CYS A 25 -3.731 -5.465 0.626 1.00 0.00 C ATOM 374 SG CYS A 25 -2.340 -4.364 1.001 1.00 0.00 S ATOM 0 H CYS A 25 -4.937 -7.494 0.224 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.549 -5.652 -1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.643 -4.883 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.905 -6.144 1.460 1.00 0.00 H new ATOM 379 N CYS A 26 -1.666 -7.707 0.205 1.00 0.00 N ATOM 380 CA CYS A 26 -0.269 -8.226 0.247 1.00 0.00 C ATOM 381 C CYS A 26 0.242 -8.447 -1.179 1.00 0.00 C ATOM 382 O CYS A 26 1.402 -8.240 -1.476 1.00 0.00 O ATOM 383 CB CYS A 26 -0.364 -9.556 0.996 1.00 0.00 C ATOM 384 SG CYS A 26 -0.810 -9.246 2.723 1.00 0.00 S ATOM 0 H CYS A 26 -2.312 -8.138 0.866 1.00 0.00 H new ATOM 0 HA CYS A 26 0.420 -7.536 0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.110 -10.198 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.588 -10.083 0.944 1.00 0.00 H new ATOM 0 HG CYS A 26 -2.096 -9.077 2.815 1.00 0.00 H new ATOM 389 N ASP A 27 -0.625 -8.859 -2.061 1.00 0.00 N ATOM 390 CA ASP A 27 -0.215 -9.092 -3.475 1.00 0.00 C ATOM 391 C ASP A 27 -0.298 -7.787 -4.273 1.00 0.00 C ATOM 392 O ASP A 27 0.260 -7.665 -5.344 1.00 0.00 O ATOM 393 CB ASP A 27 -1.223 -10.110 -4.010 1.00 0.00 C ATOM 394 CG ASP A 27 -0.604 -10.882 -5.174 1.00 0.00 C ATOM 395 OD1 ASP A 27 -0.429 -10.289 -6.226 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.313 -12.053 -4.995 1.00 0.00 O ATOM 0 H ASP A 27 -1.608 -9.046 -1.862 1.00 0.00 H new ATOM 0 HA ASP A 27 0.812 -9.448 -3.556 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.514 -10.799 -3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.129 -9.601 -4.339 1.00 0.00 H new ATOM 401 N PHE A 28 -1.011 -6.818 -3.768 1.00 0.00 N ATOM 402 CA PHE A 28 -1.151 -5.528 -4.506 1.00 0.00 C ATOM 403 C PHE A 28 0.100 -4.654 -4.346 1.00 0.00 C ATOM 404 O PHE A 28 0.689 -4.223 -5.319 1.00 0.00 O ATOM 405 CB PHE A 28 -2.361 -4.845 -3.872 1.00 0.00 C ATOM 406 CG PHE A 28 -2.594 -3.512 -4.543 1.00 0.00 C ATOM 407 CD1 PHE A 28 -1.814 -2.406 -4.191 1.00 0.00 C ATOM 408 CD2 PHE A 28 -3.592 -3.386 -5.517 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.030 -1.170 -4.814 1.00 0.00 C ATOM 410 CE2 PHE A 28 -3.808 -2.151 -6.139 1.00 0.00 C ATOM 411 CZ PHE A 28 -3.028 -1.043 -5.787 1.00 0.00 C ATOM 0 H PHE A 28 -1.503 -6.863 -2.876 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.274 -5.689 -5.577 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.244 -5.476 -3.975 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.194 -4.703 -2.804 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.045 -2.505 -3.439 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.194 -4.241 -5.788 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.427 -0.316 -4.544 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.577 -2.053 -6.891 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.196 -0.090 -6.266 1.00 0.00 H new ATOM 421 N VAL A 29 0.505 -4.368 -3.136 1.00 0.00 N ATOM 422 CA VAL A 29 1.709 -3.499 -2.951 1.00 0.00 C ATOM 423 C VAL A 29 2.855 -3.979 -3.848 1.00 0.00 C ATOM 424 O VAL A 29 3.684 -3.201 -4.279 1.00 0.00 O ATOM 425 CB VAL A 29 2.107 -3.605 -1.469 1.00 0.00 C ATOM 426 CG1 VAL A 29 0.862 -3.566 -0.578 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.868 -4.910 -1.229 1.00 0.00 C ATOM 0 H VAL A 29 0.062 -4.693 -2.277 1.00 0.00 H new ATOM 0 HA VAL A 29 1.492 -2.466 -3.224 1.00 0.00 H new ATOM 0 HB VAL A 29 2.747 -2.759 -1.218 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.160 -3.642 0.468 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.330 -2.628 -0.736 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.208 -4.401 -0.830 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.148 -4.980 -0.178 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.233 -5.755 -1.493 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.767 -4.926 -1.845 1.00 0.00 H new ATOM 437 N LYS A 30 2.913 -5.252 -4.133 1.00 0.00 N ATOM 438 CA LYS A 30 4.012 -5.765 -5.002 1.00 0.00 C ATOM 439 C LYS A 30 3.626 -5.622 -6.480 1.00 0.00 C ATOM 440 O LYS A 30 4.452 -5.328 -7.321 1.00 0.00 O ATOM 441 CB LYS A 30 4.189 -7.240 -4.597 1.00 0.00 C ATOM 442 CG LYS A 30 3.373 -8.160 -5.513 1.00 0.00 C ATOM 443 CD LYS A 30 3.622 -9.619 -5.126 1.00 0.00 C ATOM 444 CE LYS A 30 2.658 -10.525 -5.896 1.00 0.00 C ATOM 445 NZ LYS A 30 2.784 -10.101 -7.319 1.00 0.00 N ATOM 0 H LYS A 30 2.252 -5.955 -3.804 1.00 0.00 H new ATOM 0 HA LYS A 30 4.942 -5.210 -4.876 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.243 -7.511 -4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.874 -7.378 -3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.312 -7.926 -5.428 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.653 -7.996 -6.554 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.653 -9.894 -5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.482 -9.750 -4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.920 -11.576 -5.773 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.635 -10.408 -5.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.485 -10.879 -7.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.180 -9.271 -7.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.774 -9.856 -7.522 1.00 0.00 H new ATOM 459 N ASP A 31 2.376 -5.824 -6.800 1.00 0.00 N ATOM 460 CA ASP A 31 1.943 -5.696 -8.221 1.00 0.00 C ATOM 461 C ASP A 31 2.233 -4.283 -8.731 1.00 0.00 C ATOM 462 O ASP A 31 2.372 -4.056 -9.917 1.00 0.00 O ATOM 463 CB ASP A 31 0.437 -5.960 -8.205 1.00 0.00 C ATOM 464 CG ASP A 31 0.101 -7.060 -9.214 1.00 0.00 C ATOM 465 OD1 ASP A 31 0.464 -6.907 -10.370 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.513 -8.035 -8.816 1.00 0.00 O ATOM 0 H ASP A 31 1.638 -6.071 -6.141 1.00 0.00 H new ATOM 0 HA ASP A 31 2.469 -6.389 -8.878 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.120 -6.259 -7.206 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.106 -5.047 -8.452 1.00 0.00 H new ATOM 471 N ILE A 32 2.331 -3.331 -7.842 1.00 0.00 N ATOM 472 CA ILE A 32 2.618 -1.933 -8.279 1.00 0.00 C ATOM 473 C ILE A 32 4.129 -1.714 -8.388 1.00 0.00 C ATOM 474 O ILE A 32 4.613 -0.601 -8.314 1.00 0.00 O ATOM 475 CB ILE A 32 2.022 -1.042 -7.188 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.546 -1.486 -5.823 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.497 -1.158 -7.210 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.413 -0.332 -4.827 1.00 0.00 C ATOM 0 H ILE A 32 2.225 -3.460 -6.836 1.00 0.00 H new ATOM 0 HA ILE A 32 2.194 -1.712 -9.258 1.00 0.00 H new ATOM 0 HB ILE A 32 2.311 -0.007 -7.369 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.986 -2.352 -5.470 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.589 -1.793 -5.904 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.073 -0.523 -6.432 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.122 -0.840 -8.183 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.208 -2.194 -7.030 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.786 -0.647 -3.853 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.993 0.521 -5.179 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.365 -0.047 -4.739 1.00 0.00 H new ATOM 490 N ARG A 33 4.878 -2.767 -8.566 1.00 0.00 N ATOM 491 CA ARG A 33 6.356 -2.623 -8.685 1.00 0.00 C ATOM 492 C ARG A 33 6.933 -1.951 -7.437 1.00 0.00 C ATOM 493 O ARG A 33 7.723 -1.031 -7.527 1.00 0.00 O ATOM 494 CB ARG A 33 6.568 -1.741 -9.918 1.00 0.00 C ATOM 495 CG ARG A 33 5.865 -2.367 -11.124 1.00 0.00 C ATOM 496 CD ARG A 33 6.388 -1.725 -12.411 1.00 0.00 C ATOM 497 NE ARG A 33 5.413 -0.644 -12.726 1.00 0.00 N ATOM 498 CZ ARG A 33 5.745 0.328 -13.534 1.00 0.00 C ATOM 499 NH1 ARG A 33 6.933 0.351 -14.079 1.00 0.00 N ATOM 500 NH2 ARG A 33 4.888 1.274 -13.802 1.00 0.00 N ATOM 0 H ARG A 33 4.529 -3.723 -8.634 1.00 0.00 H new ATOM 0 HA ARG A 33 6.856 -3.587 -8.779 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.175 -0.741 -9.734 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.633 -1.633 -10.121 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.042 -3.442 -11.144 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.787 -2.223 -11.045 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.392 -1.323 -12.272 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.445 -2.453 -13.220 1.00 0.00 H new ATOM 0 HE ARG A 33 4.482 -0.662 -12.309 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.603 -0.391 -13.874 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.190 1.110 -14.709 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.959 1.255 -13.381 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.147 2.033 -14.433 1.00 0.00 H new ATOM 514 N MET A 34 6.553 -2.402 -6.271 1.00 0.00 N ATOM 515 CA MET A 34 7.092 -1.786 -5.024 1.00 0.00 C ATOM 516 C MET A 34 7.704 -2.865 -4.128 1.00 0.00 C ATOM 517 O MET A 34 7.785 -4.020 -4.498 1.00 0.00 O ATOM 518 CB MET A 34 5.884 -1.143 -4.340 1.00 0.00 C ATOM 519 CG MET A 34 5.866 0.358 -4.634 1.00 0.00 C ATOM 520 SD MET A 34 6.884 1.223 -3.412 1.00 0.00 S ATOM 521 CE MET A 34 5.610 2.369 -2.830 1.00 0.00 C ATOM 0 H MET A 34 5.895 -3.168 -6.129 1.00 0.00 H new ATOM 0 HA MET A 34 7.876 -1.057 -5.229 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.963 -1.605 -4.697 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.930 -1.313 -3.264 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.245 0.547 -5.638 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.843 0.734 -4.603 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.026 3.013 -2.055 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.263 2.981 -3.663 1.00 0.00 H new ATOM 0 HE3 MET A 34 4.772 1.804 -2.421 1.00 0.00 H new ATOM 531 N ASN A 35 8.133 -2.500 -2.951 1.00 0.00 N ATOM 532 CA ASN A 35 8.737 -3.507 -2.032 1.00 0.00 C ATOM 533 C ASN A 35 7.726 -3.908 -0.956 1.00 0.00 C ATOM 534 O ASN A 35 7.489 -3.170 -0.021 1.00 0.00 O ATOM 535 CB ASN A 35 9.939 -2.801 -1.404 1.00 0.00 C ATOM 536 CG ASN A 35 10.413 -3.588 -0.181 1.00 0.00 C ATOM 537 OD1 ASN A 35 10.742 -4.754 -0.284 1.00 0.00 O ATOM 538 ND2 ASN A 35 10.463 -2.997 0.981 1.00 0.00 N ATOM 0 H ASN A 35 8.092 -1.549 -2.586 1.00 0.00 H new ATOM 0 HA ASN A 35 9.029 -4.420 -2.551 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.746 -2.719 -2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.667 -1.786 -1.113 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.778 -3.513 1.803 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.187 -2.019 1.068 1.00 0.00 H new ATOM 545 N PRO A 36 7.159 -5.072 -1.129 1.00 0.00 N ATOM 546 CA PRO A 36 6.156 -5.583 -0.162 1.00 0.00 C ATOM 547 C PRO A 36 6.825 -6.006 1.144 1.00 0.00 C ATOM 548 O PRO A 36 7.853 -6.654 1.135 1.00 0.00 O ATOM 549 CB PRO A 36 5.563 -6.797 -0.864 1.00 0.00 C ATOM 550 CG PRO A 36 6.622 -7.242 -1.824 1.00 0.00 C ATOM 551 CD PRO A 36 7.395 -6.013 -2.228 1.00 0.00 C ATOM 0 HA PRO A 36 5.411 -4.833 0.103 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.319 -7.585 -0.152 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.640 -6.541 -1.385 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.280 -7.976 -1.359 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.176 -7.721 -2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.457 -6.230 -2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.042 -5.614 -3.179 1.00 0.00 H new ATOM 559 N PRO A 37 6.211 -5.628 2.229 1.00 0.00 N ATOM 560 CA PRO A 37 6.748 -5.981 3.559 1.00 0.00 C ATOM 561 C PRO A 37 6.431 -7.442 3.891 1.00 0.00 C ATOM 562 O PRO A 37 5.333 -7.915 3.667 1.00 0.00 O ATOM 563 CB PRO A 37 6.011 -5.039 4.504 1.00 0.00 C ATOM 564 CG PRO A 37 4.734 -4.693 3.800 1.00 0.00 C ATOM 565 CD PRO A 37 4.976 -4.842 2.318 1.00 0.00 C ATOM 0 HA PRO A 37 7.831 -5.881 3.624 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.814 -5.518 5.463 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.602 -4.146 4.709 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.927 -5.351 4.124 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.429 -3.674 4.038 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.145 -5.350 1.829 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.086 -3.872 1.834 1.00 0.00 H new