USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 203 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 Set 1.1: A 12 CYS SG : rot 150:sc= -0.851 USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= -0.95 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -1.88 K(o=-4.8,f=-5.6) USER MOD Set 1.4: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.5: A 32 HIS : no HD1:sc= -1.08 K(o=-4.8,f=-6.5) USER MOD Single : A 9 THR OG1 : rot 24:sc= 0.204 USER MOD Single : A 10 HIS :FLIP no HE2:sc= -2.97 F(o=-4.1!,f=-3) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00337) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0808) USER MOD Single : A 24 THR OG1 : rot 180:sc=0.000662 USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -0.0765 (180deg=-0.495) USER MOD Single : A 27 SER OG : rot -32:sc= 0.0602 USER MOD ----------------------------------------------------------------- ATOM 88 N THR A 9 -10.461 -8.336 -5.456 1.00 0.00 N ATOM 89 CA THR A 9 -9.917 -7.825 -4.204 1.00 0.00 C ATOM 90 C THR A 9 -8.611 -7.075 -4.437 1.00 0.00 C ATOM 91 O THR A 9 -7.656 -7.627 -4.984 1.00 0.00 O ATOM 92 CB THR A 9 -9.670 -8.961 -3.194 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.833 -9.791 -3.095 1.00 0.00 O ATOM 94 CG2 THR A 9 -9.323 -8.401 -1.823 1.00 0.00 C ATOM 0 HA THR A 9 -10.658 -7.139 -3.794 1.00 0.00 H new ATOM 0 HB THR A 9 -8.829 -9.556 -3.550 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.366 -9.707 -3.913 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.153 -9.222 -1.127 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.420 -7.794 -1.896 1.00 0.00 H new ATOM 0 HG23 THR A 9 -10.147 -7.785 -1.463 1.00 0.00 H new ATOM 102 N HIS A 10 -8.575 -5.814 -4.019 1.00 0.00 N ATOM 103 CA HIS A 10 -7.384 -4.988 -4.182 1.00 0.00 C ATOM 104 C HIS A 10 -6.169 -5.654 -3.542 1.00 0.00 C ATOM 105 O HIS A 10 -6.095 -5.790 -2.320 1.00 0.00 O ATOM 106 CB HIS A 10 -7.607 -3.607 -3.565 1.00 0.00 C ATOM 107 CG HIS A 10 -8.775 -2.873 -4.146 1.00 0.00 C ATOM 108 ND1 HIS A 10 -10.077 -2.848 -3.778 1.00 0.00 N flip ATOM 109 CD2 HIS A 10 -8.673 -2.044 -5.244 1.00 0.00 C flip ATOM 110 CE1 HIS A 10 -10.731 -2.012 -4.650 1.00 0.00 C flip ATOM 111 NE2 HIS A 10 -9.861 -1.539 -5.524 1.00 0.00 N flip ATOM 0 H HIS A 10 -9.357 -5.342 -3.565 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.194 -4.874 -5.249 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.756 -3.718 -2.491 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.707 -3.007 -3.702 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -10.495 -3.356 -2.998 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.764 -1.840 -5.790 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -11.785 -1.779 -4.625 1.00 0.00 H new ATOM 119 N LEU A 11 -5.221 -6.068 -4.374 1.00 0.00 N ATOM 120 CA LEU A 11 -4.009 -6.721 -3.890 1.00 0.00 C ATOM 121 C LEU A 11 -2.779 -5.865 -4.172 1.00 0.00 C ATOM 122 O LEU A 11 -2.656 -5.270 -5.243 1.00 0.00 O ATOM 123 CB LEU A 11 -3.850 -8.095 -4.544 1.00 0.00 C ATOM 124 CG LEU A 11 -2.430 -8.661 -4.580 1.00 0.00 C ATOM 125 CD1 LEU A 11 -1.969 -9.036 -3.180 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.359 -9.865 -5.508 1.00 0.00 C ATOM 0 H LEU A 11 -5.267 -5.963 -5.388 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.100 -6.848 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.488 -8.803 -4.015 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.221 -8.033 -5.567 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.762 -7.891 -4.966 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.956 -9.437 -3.226 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.981 -8.151 -2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.639 -9.789 -2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.341 -10.255 -5.521 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.039 -10.639 -5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.646 -9.565 -6.516 1.00 0.00 H new ATOM 138 N CYS A 12 -1.869 -5.809 -3.205 1.00 0.00 N ATOM 139 CA CYS A 12 -0.647 -5.027 -3.349 1.00 0.00 C ATOM 140 C CYS A 12 0.477 -5.878 -3.935 1.00 0.00 C ATOM 141 O CYS A 12 0.808 -6.937 -3.404 1.00 0.00 O ATOM 142 CB CYS A 12 -0.218 -4.458 -1.995 1.00 0.00 C ATOM 143 SG CYS A 12 1.117 -3.223 -2.097 1.00 0.00 S ATOM 0 H CYS A 12 -1.955 -6.296 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.851 -4.203 -4.033 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.083 -4.003 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.108 -5.278 -1.355 1.00 0.00 H new ATOM 0 HG CYS A 12 0.996 -2.371 -1.122 1.00 0.00 H new ATOM 148 N ASP A 13 1.058 -5.405 -5.032 1.00 0.00 N ATOM 149 CA ASP A 13 2.145 -6.121 -5.690 1.00 0.00 C ATOM 150 C ASP A 13 3.494 -5.714 -5.107 1.00 0.00 C ATOM 151 O ASP A 13 4.541 -6.185 -5.551 1.00 0.00 O ATOM 152 CB ASP A 13 2.124 -5.851 -7.195 1.00 0.00 C ATOM 153 CG ASP A 13 2.479 -4.416 -7.532 1.00 0.00 C ATOM 154 OD1 ASP A 13 2.188 -3.524 -6.707 1.00 0.00 O ATOM 155 OD2 ASP A 13 3.048 -4.185 -8.619 1.00 0.00 O ATOM 0 H ASP A 13 0.795 -4.529 -5.484 1.00 0.00 H new ATOM 0 HA ASP A 13 2.002 -7.188 -5.518 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.826 -6.522 -7.691 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.133 -6.079 -7.588 1.00 0.00 H new ATOM 160 N MET A 14 3.462 -4.836 -4.110 1.00 0.00 N ATOM 161 CA MET A 14 4.683 -4.366 -3.465 1.00 0.00 C ATOM 162 C MET A 14 5.090 -5.296 -2.327 1.00 0.00 C ATOM 163 O MET A 14 6.249 -5.699 -2.225 1.00 0.00 O ATOM 164 CB MET A 14 4.490 -2.944 -2.934 1.00 0.00 C ATOM 165 CG MET A 14 4.096 -1.943 -4.007 1.00 0.00 C ATOM 166 SD MET A 14 5.522 -1.167 -4.791 1.00 0.00 S ATOM 167 CE MET A 14 4.803 0.375 -5.352 1.00 0.00 C ATOM 0 H MET A 14 2.604 -4.435 -3.731 1.00 0.00 H new ATOM 0 HA MET A 14 5.479 -4.363 -4.209 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.723 -2.955 -2.160 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.415 -2.613 -2.462 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.498 -2.447 -4.767 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.465 -1.172 -3.565 1.00 0.00 H new ATOM 0 HE1 MET A 14 5.564 0.968 -5.859 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.986 0.166 -6.043 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.420 0.931 -4.496 1.00 0.00 H new ATOM 177 N CYS A 15 4.129 -5.633 -1.473 1.00 0.00 N ATOM 178 CA CYS A 15 4.387 -6.515 -0.341 1.00 0.00 C ATOM 179 C CYS A 15 3.522 -7.770 -0.421 1.00 0.00 C ATOM 180 O CYS A 15 3.896 -8.828 0.083 1.00 0.00 O ATOM 181 CB CYS A 15 4.120 -5.782 0.975 1.00 0.00 C ATOM 182 SG CYS A 15 2.433 -5.111 1.124 1.00 0.00 S ATOM 0 H CYS A 15 3.165 -5.309 -1.544 1.00 0.00 H new ATOM 0 HA CYS A 15 5.435 -6.814 -0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.301 -6.467 1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.835 -4.965 1.075 1.00 0.00 H new ATOM 0 HG CYS A 15 2.112 -4.496 0.025 1.00 0.00 H new ATOM 187 N GLY A 16 2.362 -7.643 -1.059 1.00 0.00 N ATOM 188 CA GLY A 16 1.463 -8.773 -1.194 1.00 0.00 C ATOM 189 C GLY A 16 0.300 -8.709 -0.223 1.00 0.00 C ATOM 190 O GLY A 16 -0.273 -9.736 0.140 1.00 0.00 O ATOM 0 H GLY A 16 2.030 -6.778 -1.484 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.079 -8.808 -2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.018 -9.697 -1.030 1.00 0.00 H new ATOM 194 N LYS A 17 -0.048 -7.498 0.201 1.00 0.00 N ATOM 195 CA LYS A 17 -1.148 -7.302 1.136 1.00 0.00 C ATOM 196 C LYS A 17 -2.477 -7.182 0.396 1.00 0.00 C ATOM 197 O LYS A 17 -2.551 -6.577 -0.674 1.00 0.00 O ATOM 198 CB LYS A 17 -0.909 -6.049 1.982 1.00 0.00 C ATOM 199 CG LYS A 17 -0.053 -6.300 3.211 1.00 0.00 C ATOM 200 CD LYS A 17 -0.253 -5.219 4.260 1.00 0.00 C ATOM 201 CE LYS A 17 0.280 -5.653 5.617 1.00 0.00 C ATOM 202 NZ LYS A 17 1.767 -5.727 5.631 1.00 0.00 N ATOM 0 H LYS A 17 0.417 -6.638 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.194 -8.172 1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.429 -5.290 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.871 -5.644 2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.302 -7.272 3.637 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.997 -6.338 2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.253 -4.306 3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.314 -4.983 4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.056 -4.951 6.380 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.135 -6.627 5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.091 -6.026 6.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.087 -6.415 4.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.163 -4.791 5.410 1.00 0.00 H new ATOM 216 N LYS A 18 -3.525 -7.761 0.973 1.00 0.00 N ATOM 217 CA LYS A 18 -4.852 -7.717 0.370 1.00 0.00 C ATOM 218 C LYS A 18 -5.753 -6.733 1.109 1.00 0.00 C ATOM 219 O LYS A 18 -5.705 -6.633 2.335 1.00 0.00 O ATOM 220 CB LYS A 18 -5.485 -9.110 0.379 1.00 0.00 C ATOM 221 CG LYS A 18 -5.210 -9.911 -0.882 1.00 0.00 C ATOM 222 CD LYS A 18 -5.401 -11.401 -0.649 1.00 0.00 C ATOM 223 CE LYS A 18 -5.844 -12.111 -1.919 1.00 0.00 C ATOM 224 NZ LYS A 18 -5.998 -13.577 -1.709 1.00 0.00 N ATOM 0 H LYS A 18 -3.481 -8.266 1.858 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.744 -7.380 -0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.111 -9.664 1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.563 -9.009 0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.876 -9.578 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.191 -9.722 -1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.468 -11.837 -0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.144 -11.556 0.134 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.791 -11.691 -2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.114 -11.932 -2.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.301 -14.025 -2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.088 -13.982 -1.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.713 -13.749 -0.973 1.00 0.00 H new ATOM 238 N PHE A 19 -6.574 -6.009 0.355 1.00 0.00 N ATOM 239 CA PHE A 19 -7.486 -5.033 0.939 1.00 0.00 C ATOM 240 C PHE A 19 -8.893 -5.194 0.370 1.00 0.00 C ATOM 241 O PHE A 19 -9.070 -5.665 -0.754 1.00 0.00 O ATOM 242 CB PHE A 19 -6.980 -3.612 0.682 1.00 0.00 C ATOM 243 CG PHE A 19 -5.563 -3.391 1.128 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.511 -4.005 0.468 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.283 -2.570 2.209 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.206 -3.803 0.875 1.00 0.00 C ATOM 247 CE2 PHE A 19 -3.980 -2.364 2.620 1.00 0.00 C ATOM 248 CZ PHE A 19 -2.940 -2.982 1.954 1.00 0.00 C ATOM 0 H PHE A 19 -6.626 -6.080 -0.661 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.525 -5.209 2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.055 -3.395 -0.384 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.629 -2.905 1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.713 -4.649 -0.375 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.092 -2.086 2.736 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.395 -4.286 0.350 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.775 -1.720 3.462 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.921 -2.824 2.276 1.00 0.00 H new ATOM 258 N LYS A 20 -9.891 -4.801 1.153 1.00 0.00 N ATOM 259 CA LYS A 20 -11.282 -4.900 0.729 1.00 0.00 C ATOM 260 C LYS A 20 -11.638 -3.775 -0.237 1.00 0.00 C ATOM 261 O LYS A 20 -12.284 -4.004 -1.260 1.00 0.00 O ATOM 262 CB LYS A 20 -12.212 -4.856 1.945 1.00 0.00 C ATOM 263 CG LYS A 20 -13.587 -5.444 1.680 1.00 0.00 C ATOM 264 CD LYS A 20 -14.512 -4.429 1.030 1.00 0.00 C ATOM 265 CE LYS A 20 -15.091 -3.466 2.055 1.00 0.00 C ATOM 266 NZ LYS A 20 -15.689 -2.264 1.411 1.00 0.00 N ATOM 0 H LYS A 20 -9.762 -4.410 2.086 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.412 -5.852 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.746 -5.398 2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.325 -3.821 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.492 -6.317 1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.024 -5.787 2.618 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.964 -3.869 0.272 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.322 -4.949 0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.851 -3.978 2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.307 -3.156 2.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.042 -1.617 2.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.966 -1.780 0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -16.477 -2.555 0.797 1.00 0.00 H new ATOM 280 N SER A 21 -11.212 -2.560 0.093 1.00 0.00 N ATOM 281 CA SER A 21 -11.488 -1.400 -0.746 1.00 0.00 C ATOM 282 C SER A 21 -10.192 -0.789 -1.272 1.00 0.00 C ATOM 283 O SER A 21 -9.099 -1.144 -0.828 1.00 0.00 O ATOM 284 CB SER A 21 -12.276 -0.351 0.042 1.00 0.00 C ATOM 285 OG SER A 21 -12.895 0.580 -0.828 1.00 0.00 O ATOM 0 H SER A 21 -10.675 -2.354 0.935 1.00 0.00 H new ATOM 0 HA SER A 21 -12.085 -1.731 -1.596 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.034 -0.843 0.652 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.608 0.173 0.725 1.00 0.00 H new ATOM 0 HG SER A 21 -13.394 1.239 -0.301 1.00 0.00 H new ATOM 291 N LYS A 22 -10.322 0.131 -2.221 1.00 0.00 N ATOM 292 CA LYS A 22 -9.164 0.794 -2.809 1.00 0.00 C ATOM 293 C LYS A 22 -8.561 1.801 -1.835 1.00 0.00 C ATOM 294 O LYS A 22 -7.406 1.673 -1.430 1.00 0.00 O ATOM 295 CB LYS A 22 -9.558 1.498 -4.109 1.00 0.00 C ATOM 296 CG LYS A 22 -8.373 2.016 -4.904 1.00 0.00 C ATOM 297 CD LYS A 22 -7.688 0.900 -5.675 1.00 0.00 C ATOM 298 CE LYS A 22 -6.757 1.450 -6.744 1.00 0.00 C ATOM 299 NZ LYS A 22 -7.510 1.999 -7.906 1.00 0.00 N ATOM 0 H LYS A 22 -11.219 0.435 -2.600 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.414 0.034 -3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.126 0.805 -4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.220 2.332 -3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.708 2.786 -5.598 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.658 2.485 -4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.122 0.274 -4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.440 0.262 -6.139 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.132 2.233 -6.314 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.088 0.660 -7.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.853 2.176 -8.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.233 1.314 -8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.970 2.891 -7.632 1.00 0.00 H new ATOM 313 N GLY A 23 -9.352 2.803 -1.462 1.00 0.00 N ATOM 314 CA GLY A 23 -8.878 3.817 -0.538 1.00 0.00 C ATOM 315 C GLY A 23 -8.000 3.241 0.555 1.00 0.00 C ATOM 316 O GLY A 23 -6.890 3.719 0.788 1.00 0.00 O ATOM 0 H GLY A 23 -10.312 2.930 -1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.318 4.573 -1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.733 4.320 -0.086 1.00 0.00 H new ATOM 320 N THR A 24 -8.499 2.209 1.230 1.00 0.00 N ATOM 321 CA THR A 24 -7.753 1.569 2.307 1.00 0.00 C ATOM 322 C THR A 24 -6.370 1.136 1.836 1.00 0.00 C ATOM 323 O THR A 24 -5.371 1.360 2.521 1.00 0.00 O ATOM 324 CB THR A 24 -8.504 0.341 2.856 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.882 0.665 3.071 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.880 -0.136 4.159 1.00 0.00 C ATOM 0 H THR A 24 -9.416 1.799 1.050 1.00 0.00 H new ATOM 0 HA THR A 24 -7.648 2.307 3.102 1.00 0.00 H new ATOM 0 HB THR A 24 -8.431 -0.461 2.121 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.353 -0.121 3.418 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.427 -1.004 4.528 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.839 -0.410 3.985 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.926 0.663 4.899 1.00 0.00 H new ATOM 334 N LEU A 25 -6.317 0.515 0.662 1.00 0.00 N ATOM 335 CA LEU A 25 -5.054 0.051 0.098 1.00 0.00 C ATOM 336 C LEU A 25 -4.182 1.228 -0.325 1.00 0.00 C ATOM 337 O LEU A 25 -2.957 1.180 -0.212 1.00 0.00 O ATOM 338 CB LEU A 25 -5.313 -0.864 -1.100 1.00 0.00 C ATOM 339 CG LEU A 25 -4.187 -0.956 -2.130 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.005 -1.725 -1.560 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.686 -1.613 -3.408 1.00 0.00 C ATOM 0 H LEU A 25 -7.134 0.321 0.083 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.525 -0.511 0.868 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.520 -1.867 -0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.215 -0.520 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.856 0.054 -2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.213 -1.781 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.632 -1.213 -0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.322 -2.733 -1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.871 -1.670 -4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.044 -2.618 -3.185 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.501 -1.022 -3.827 1.00 0.00 H new ATOM 353 N LYS A 26 -4.821 2.287 -0.812 1.00 0.00 N ATOM 354 CA LYS A 26 -4.104 3.479 -1.250 1.00 0.00 C ATOM 355 C LYS A 26 -3.274 4.063 -0.111 1.00 0.00 C ATOM 356 O LYS A 26 -2.070 4.277 -0.255 1.00 0.00 O ATOM 357 CB LYS A 26 -5.089 4.529 -1.768 1.00 0.00 C ATOM 358 CG LYS A 26 -4.431 5.843 -2.152 1.00 0.00 C ATOM 359 CD LYS A 26 -4.388 6.809 -0.979 1.00 0.00 C ATOM 360 CE LYS A 26 -5.631 7.685 -0.933 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.699 8.612 -2.096 1.00 0.00 N ATOM 0 H LYS A 26 -5.834 2.344 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.430 3.192 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.612 4.127 -2.636 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.841 4.719 -1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.418 5.654 -2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.978 6.297 -2.979 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.302 6.249 -0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.501 7.438 -1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.520 7.054 -0.919 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.635 8.262 -0.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.257 9.451 -1.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.737 8.905 -2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.150 8.129 -2.899 1.00 0.00 H new ATOM 375 N SER A 27 -3.924 4.317 1.020 1.00 0.00 N ATOM 376 CA SER A 27 -3.245 4.879 2.182 1.00 0.00 C ATOM 377 C SER A 27 -2.087 3.987 2.618 1.00 0.00 C ATOM 378 O SER A 27 -1.223 4.405 3.390 1.00 0.00 O ATOM 379 CB SER A 27 -4.231 5.056 3.338 1.00 0.00 C ATOM 380 OG SER A 27 -3.610 5.685 4.446 1.00 0.00 O ATOM 0 H SER A 27 -4.920 4.143 1.157 1.00 0.00 H new ATOM 0 HA SER A 27 -2.845 5.854 1.903 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.081 5.652 3.007 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.621 4.084 3.639 1.00 0.00 H new ATOM 0 HG SER A 27 -2.664 5.430 4.479 1.00 0.00 H new ATOM 386 N HIS A 28 -2.076 2.755 2.118 1.00 0.00 N ATOM 387 CA HIS A 28 -1.023 1.803 2.455 1.00 0.00 C ATOM 388 C HIS A 28 0.096 1.841 1.418 1.00 0.00 C ATOM 389 O HIS A 28 1.276 1.894 1.765 1.00 0.00 O ATOM 390 CB HIS A 28 -1.598 0.389 2.551 1.00 0.00 C ATOM 391 CG HIS A 28 -0.588 -0.686 2.293 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.252 -1.180 3.269 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.286 -1.364 1.161 1.00 0.00 C ATOM 394 CE1 HIS A 28 1.027 -2.114 2.748 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.720 -2.245 1.470 1.00 0.00 N ATOM 0 H HIS A 28 -2.784 2.393 1.479 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.607 2.085 3.422 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.024 0.245 3.544 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.415 0.288 1.836 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.750 -1.236 0.194 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.783 -2.675 3.277 1.00 0.00 H new ATOM 0 HE2 HIS A 28 1.159 -2.895 0.818 1.00 0.00 H new ATOM 403 N LYS A 29 -0.283 1.813 0.145 1.00 0.00 N ATOM 404 CA LYS A 29 0.687 1.844 -0.943 1.00 0.00 C ATOM 405 C LYS A 29 1.573 3.082 -0.847 1.00 0.00 C ATOM 406 O LYS A 29 2.777 3.018 -1.097 1.00 0.00 O ATOM 407 CB LYS A 29 -0.031 1.821 -2.295 1.00 0.00 C ATOM 408 CG LYS A 29 -0.694 0.492 -2.609 1.00 0.00 C ATOM 409 CD LYS A 29 -1.432 0.536 -3.936 1.00 0.00 C ATOM 410 CE LYS A 29 -0.508 0.215 -5.100 1.00 0.00 C ATOM 411 NZ LYS A 29 -0.379 -1.252 -5.318 1.00 0.00 N ATOM 0 H LYS A 29 -1.256 1.769 -0.159 1.00 0.00 H new ATOM 0 HA LYS A 29 1.318 0.960 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.786 2.607 -2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.686 2.054 -3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.061 -0.294 -2.637 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.392 0.235 -1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.257 -0.176 -3.918 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.868 1.525 -4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.890 0.685 -6.007 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.477 0.642 -4.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.259 -1.429 -6.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.009 -1.697 -4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.315 -1.656 -5.524 1.00 0.00 H new ATOM 425 N LEU A 30 0.970 4.208 -0.482 1.00 0.00 N ATOM 426 CA LEU A 30 1.704 5.462 -0.351 1.00 0.00 C ATOM 427 C LEU A 30 2.979 5.263 0.463 1.00 0.00 C ATOM 428 O LEU A 30 4.016 5.860 0.169 1.00 0.00 O ATOM 429 CB LEU A 30 0.824 6.525 0.309 1.00 0.00 C ATOM 430 CG LEU A 30 -0.283 7.116 -0.564 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.248 7.935 0.279 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.313 7.969 -1.676 1.00 0.00 C ATOM 0 H LEU A 30 -0.026 4.278 -0.271 1.00 0.00 H new ATOM 0 HA LEU A 30 1.981 5.799 -1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.365 6.089 1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.465 7.339 0.649 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.837 6.295 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.029 8.348 -0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.700 7.297 1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.708 8.748 0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.489 8.382 -2.288 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.892 8.783 -1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.963 7.354 -2.298 1.00 0.00 H new ATOM 444 N LEU A 31 2.896 4.420 1.487 1.00 0.00 N ATOM 445 CA LEU A 31 4.043 4.141 2.343 1.00 0.00 C ATOM 446 C LEU A 31 5.202 3.570 1.531 1.00 0.00 C ATOM 447 O LEU A 31 6.356 3.956 1.720 1.00 0.00 O ATOM 448 CB LEU A 31 3.651 3.162 3.451 1.00 0.00 C ATOM 449 CG LEU A 31 2.494 3.598 4.352 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.753 2.385 4.892 1.00 0.00 C ATOM 451 CD2 LEU A 31 3.005 4.464 5.494 1.00 0.00 C ATOM 0 H LEU A 31 2.046 3.918 1.744 1.00 0.00 H new ATOM 0 HA LEU A 31 4.366 5.080 2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.388 2.210 2.991 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.525 2.983 4.077 1.00 0.00 H new ATOM 0 HG LEU A 31 1.798 4.189 3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.933 2.714 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.354 1.803 4.061 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.439 1.768 5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.169 4.765 6.125 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.722 3.897 6.088 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.491 5.351 5.088 1.00 0.00 H new ATOM 463 N HIS A 32 4.886 2.649 0.626 1.00 0.00 N ATOM 464 CA HIS A 32 5.901 2.027 -0.217 1.00 0.00 C ATOM 465 C HIS A 32 6.702 3.083 -0.972 1.00 0.00 C ATOM 466 O HIS A 32 7.934 3.062 -0.971 1.00 0.00 O ATOM 467 CB HIS A 32 5.249 1.060 -1.207 1.00 0.00 C ATOM 468 CG HIS A 32 4.829 -0.238 -0.588 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.699 -1.064 0.091 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.622 -0.849 -0.547 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.046 -2.129 0.522 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.783 -2.022 0.148 1.00 0.00 N ATOM 0 H HIS A 32 3.936 2.317 0.458 1.00 0.00 H new ATOM 0 HA HIS A 32 6.583 1.471 0.427 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.377 1.540 -1.651 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.948 0.857 -2.018 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.703 -0.482 -0.980 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.472 -2.947 1.084 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.047 -2.701 0.344 1.00 0.00 H new