USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=13 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 171:sc= -0.39 USER MOD Set 1.2: A 15 CYS SG : rot -55:sc= -0.998 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.913 K(o=-4.5,f=-7.8) USER MOD Set 1.4: A 32 HIS :FLIP no HD1:sc= -2.21 F(o=-5.4!,f=-4.5) USER MOD Single : A 9 THR OG1 : rot 34:sc= 0.0747 USER MOD Single : A 10 HIS :FLIP no HE2:sc= -0.809 F(o=-3.3!,f=-0.81) 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=-0.00313) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -154:sc= -0.0255 (180deg=-0.641) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.155) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0373) USER MOD ----------------------------------------------------------------- ATOM 88 N THR A 9 -10.569 -7.991 -4.893 1.00 0.00 N ATOM 89 CA THR A 9 -9.758 -7.696 -3.718 1.00 0.00 C ATOM 90 C THR A 9 -8.469 -6.980 -4.106 1.00 0.00 C ATOM 91 O THR A 9 -7.556 -7.585 -4.668 1.00 0.00 O ATOM 92 CB THR A 9 -9.405 -8.978 -2.942 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.603 -9.663 -2.558 1.00 0.00 O ATOM 94 CG2 THR A 9 -8.582 -8.653 -1.705 1.00 0.00 C ATOM 0 HA THR A 9 -10.354 -7.046 -3.078 1.00 0.00 H new ATOM 0 HB THR A 9 -8.813 -9.620 -3.594 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.289 -9.532 -3.245 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.345 -9.575 -1.173 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.658 -8.158 -2.003 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.153 -7.993 -1.051 1.00 0.00 H new ATOM 102 N HIS A 10 -8.401 -5.687 -3.802 1.00 0.00 N ATOM 103 CA HIS A 10 -7.222 -4.889 -4.118 1.00 0.00 C ATOM 104 C HIS A 10 -5.976 -5.476 -3.462 1.00 0.00 C ATOM 105 O HIS A 10 -5.737 -5.278 -2.270 1.00 0.00 O ATOM 106 CB HIS A 10 -7.421 -3.444 -3.659 1.00 0.00 C ATOM 107 CG HIS A 10 -8.825 -2.950 -3.827 1.00 0.00 C ATOM 108 ND1 HIS A 10 -9.925 -3.131 -3.060 1.00 0.00 N flip ATOM 109 CD2 HIS A 10 -9.225 -2.169 -4.891 1.00 0.00 C flip ATOM 110 CE1 HIS A 10 -10.959 -2.462 -3.668 1.00 0.00 C flip ATOM 111 NE2 HIS A 10 -10.510 -1.889 -4.770 1.00 0.00 N flip ATOM 0 H HIS A 10 -9.148 -5.171 -3.338 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.083 -4.904 -5.199 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.139 -3.363 -2.609 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.747 -2.797 -4.221 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -9.977 -3.665 -2.192 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.587 -1.838 -5.697 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -11.975 -2.413 -3.304 1.00 0.00 H new ATOM 119 N LEU A 11 -5.186 -6.200 -4.247 1.00 0.00 N ATOM 120 CA LEU A 11 -3.964 -6.818 -3.742 1.00 0.00 C ATOM 121 C LEU A 11 -2.751 -5.942 -4.034 1.00 0.00 C ATOM 122 O LEU A 11 -2.621 -5.385 -5.125 1.00 0.00 O ATOM 123 CB LEU A 11 -3.772 -8.200 -4.368 1.00 0.00 C ATOM 124 CG LEU A 11 -2.413 -8.860 -4.134 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.261 -9.266 -2.676 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.241 -10.067 -5.045 1.00 0.00 C ATOM 0 H LEU A 11 -5.369 -6.374 -5.235 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.060 -6.926 -2.662 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.547 -8.863 -3.982 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.932 -8.115 -5.443 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.634 -8.136 -4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.288 -9.734 -2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.339 -8.383 -2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.047 -9.973 -2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.268 -10.524 -4.864 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.027 -10.794 -4.839 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.305 -9.749 -6.086 1.00 0.00 H new ATOM 138 N CYS A 12 -1.862 -5.825 -3.053 1.00 0.00 N ATOM 139 CA CYS A 12 -0.657 -5.018 -3.204 1.00 0.00 C ATOM 140 C CYS A 12 0.468 -5.833 -3.836 1.00 0.00 C ATOM 141 O CYS A 12 0.987 -6.769 -3.228 1.00 0.00 O ATOM 142 CB CYS A 12 -0.208 -4.476 -1.846 1.00 0.00 C ATOM 143 SG CYS A 12 1.102 -3.213 -1.946 1.00 0.00 S ATOM 0 H CYS A 12 -1.954 -6.279 -2.144 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.890 -4.181 -3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.071 -4.050 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.148 -5.306 -1.235 1.00 0.00 H new ATOM 0 HG CYS A 12 1.275 -2.674 -0.776 1.00 0.00 H new ATOM 148 N ASP A 13 0.838 -5.471 -5.059 1.00 0.00 N ATOM 149 CA ASP A 13 1.902 -6.167 -5.774 1.00 0.00 C ATOM 150 C ASP A 13 3.270 -5.625 -5.374 1.00 0.00 C ATOM 151 O ASP A 13 4.190 -5.570 -6.191 1.00 0.00 O ATOM 152 CB ASP A 13 1.706 -6.030 -7.284 1.00 0.00 C ATOM 153 CG ASP A 13 2.167 -4.684 -7.808 1.00 0.00 C ATOM 154 OD1 ASP A 13 1.512 -3.668 -7.492 1.00 0.00 O ATOM 155 OD2 ASP A 13 3.184 -4.646 -8.532 1.00 0.00 O ATOM 0 H ASP A 13 0.417 -4.699 -5.577 1.00 0.00 H new ATOM 0 HA ASP A 13 1.857 -7.222 -5.505 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.256 -6.822 -7.792 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.652 -6.169 -7.525 1.00 0.00 H new ATOM 160 N MET A 14 3.397 -5.224 -4.113 1.00 0.00 N ATOM 161 CA MET A 14 4.654 -4.685 -3.606 1.00 0.00 C ATOM 162 C MET A 14 5.096 -5.428 -2.349 1.00 0.00 C ATOM 163 O MET A 14 6.290 -5.607 -2.109 1.00 0.00 O ATOM 164 CB MET A 14 4.510 -3.192 -3.306 1.00 0.00 C ATOM 165 CG MET A 14 4.423 -2.327 -4.553 1.00 0.00 C ATOM 166 SD MET A 14 5.014 -0.646 -4.275 1.00 0.00 S ATOM 167 CE MET A 14 3.509 0.289 -4.534 1.00 0.00 C ATOM 0 H MET A 14 2.646 -5.262 -3.424 1.00 0.00 H new ATOM 0 HA MET A 14 5.415 -4.822 -4.374 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.616 -3.036 -2.702 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.360 -2.867 -2.707 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.007 -2.786 -5.350 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.389 -2.292 -4.895 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.712 1.351 -4.397 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.144 0.117 -5.547 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.754 -0.031 -3.817 1.00 0.00 H new ATOM 177 N CYS A 15 4.125 -5.857 -1.549 1.00 0.00 N ATOM 178 CA CYS A 15 4.414 -6.580 -0.316 1.00 0.00 C ATOM 179 C CYS A 15 3.589 -7.861 -0.232 1.00 0.00 C ATOM 180 O CYS A 15 4.043 -8.869 0.309 1.00 0.00 O ATOM 181 CB CYS A 15 4.126 -5.694 0.898 1.00 0.00 C ATOM 182 SG CYS A 15 2.410 -5.090 0.987 1.00 0.00 S ATOM 0 H CYS A 15 3.132 -5.716 -1.733 1.00 0.00 H new ATOM 0 HA CYS A 15 5.470 -6.848 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.350 -6.255 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.801 -4.838 0.878 1.00 0.00 H new ATOM 0 HG CYS A 15 2.108 -4.478 -0.119 1.00 0.00 H new ATOM 187 N GLY A 16 2.375 -7.814 -0.771 1.00 0.00 N ATOM 188 CA GLY A 16 1.506 -8.977 -0.746 1.00 0.00 C ATOM 189 C GLY A 16 0.373 -8.832 0.250 1.00 0.00 C ATOM 190 O GLY A 16 0.022 -9.785 0.946 1.00 0.00 O ATOM 0 H GLY A 16 1.977 -6.992 -1.225 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.092 -9.139 -1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.094 -9.861 -0.497 1.00 0.00 H new ATOM 194 N LYS A 17 -0.203 -7.637 0.320 1.00 0.00 N ATOM 195 CA LYS A 17 -1.303 -7.369 1.238 1.00 0.00 C ATOM 196 C LYS A 17 -2.612 -7.182 0.478 1.00 0.00 C ATOM 197 O LYS A 17 -2.675 -6.430 -0.495 1.00 0.00 O ATOM 198 CB LYS A 17 -1.005 -6.124 2.076 1.00 0.00 C ATOM 199 CG LYS A 17 0.003 -6.365 3.186 1.00 0.00 C ATOM 200 CD LYS A 17 -0.077 -5.288 4.255 1.00 0.00 C ATOM 201 CE LYS A 17 0.518 -5.764 5.571 1.00 0.00 C ATOM 202 NZ LYS A 17 1.985 -5.995 5.465 1.00 0.00 N ATOM 0 H LYS A 17 0.074 -6.837 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.407 -8.228 1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.631 -5.337 1.421 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.935 -5.760 2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.177 -7.341 3.637 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.009 -6.389 2.767 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.452 -4.397 3.916 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.118 -5.002 4.407 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.322 -5.024 6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.026 -6.687 5.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.353 -6.318 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.171 -6.720 4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.457 -5.108 5.196 1.00 0.00 H new ATOM 216 N LYS A 18 -3.657 -7.869 0.928 1.00 0.00 N ATOM 217 CA LYS A 18 -4.966 -7.776 0.293 1.00 0.00 C ATOM 218 C LYS A 18 -5.852 -6.767 1.016 1.00 0.00 C ATOM 219 O LYS A 18 -5.907 -6.744 2.246 1.00 0.00 O ATOM 220 CB LYS A 18 -5.645 -9.147 0.276 1.00 0.00 C ATOM 221 CG LYS A 18 -5.368 -9.948 -0.984 1.00 0.00 C ATOM 222 CD LYS A 18 -5.704 -11.418 -0.796 1.00 0.00 C ATOM 223 CE LYS A 18 -5.427 -12.219 -2.058 1.00 0.00 C ATOM 224 NZ LYS A 18 -5.425 -13.685 -1.796 1.00 0.00 N ATOM 0 H LYS A 18 -3.622 -8.497 1.731 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.821 -7.436 -0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.310 -9.719 1.141 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.721 -9.011 0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.953 -9.543 -1.810 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.318 -9.846 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.119 -11.823 0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.754 -11.520 -0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.182 -11.985 -2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.463 -11.923 -2.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.233 -14.196 -2.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.688 -13.912 -1.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.353 -13.973 -1.425 1.00 0.00 H new ATOM 238 N PHE A 19 -6.544 -5.934 0.246 1.00 0.00 N ATOM 239 CA PHE A 19 -7.428 -4.923 0.813 1.00 0.00 C ATOM 240 C PHE A 19 -8.859 -5.113 0.320 1.00 0.00 C ATOM 241 O PHE A 19 -9.092 -5.712 -0.730 1.00 0.00 O ATOM 242 CB PHE A 19 -6.933 -3.521 0.451 1.00 0.00 C ATOM 243 CG PHE A 19 -5.553 -3.222 0.962 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.443 -3.824 0.391 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.365 -2.338 2.012 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.171 -3.550 0.859 1.00 0.00 C ATOM 247 CE2 PHE A 19 -4.096 -2.061 2.484 1.00 0.00 C ATOM 248 CZ PHE A 19 -2.998 -2.668 1.907 1.00 0.00 C ATOM 0 H PHE A 19 -6.509 -5.939 -0.773 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.419 -5.035 1.897 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.942 -3.410 -0.633 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.628 -2.784 0.853 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.573 -4.515 -0.429 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.220 -1.860 2.467 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.314 -4.025 0.405 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.963 -1.370 3.304 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.006 -2.453 2.275 1.00 0.00 H new ATOM 258 N LYS A 20 -9.815 -4.598 1.086 1.00 0.00 N ATOM 259 CA LYS A 20 -11.224 -4.709 0.729 1.00 0.00 C ATOM 260 C LYS A 20 -11.798 -3.348 0.349 1.00 0.00 C ATOM 261 O LYS A 20 -13.004 -3.207 0.143 1.00 0.00 O ATOM 262 CB LYS A 20 -12.021 -5.303 1.892 1.00 0.00 C ATOM 263 CG LYS A 20 -11.915 -4.499 3.176 1.00 0.00 C ATOM 264 CD LYS A 20 -13.004 -3.443 3.265 1.00 0.00 C ATOM 265 CE LYS A 20 -14.359 -4.065 3.569 1.00 0.00 C ATOM 266 NZ LYS A 20 -14.491 -4.431 5.006 1.00 0.00 N ATOM 0 H LYS A 20 -9.639 -4.099 1.958 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.303 -5.371 -0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.070 -5.374 1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.672 -6.318 2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.986 -5.169 4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.937 -4.020 3.226 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.751 -2.722 4.042 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.057 -2.893 2.325 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.149 -3.364 3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.497 -4.954 2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.440 -4.820 5.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.774 -5.144 5.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.351 -3.585 5.594 1.00 0.00 H new ATOM 280 N SER A 21 -10.927 -2.348 0.256 1.00 0.00 N ATOM 281 CA SER A 21 -11.348 -0.998 -0.097 1.00 0.00 C ATOM 282 C SER A 21 -10.230 -0.252 -0.822 1.00 0.00 C ATOM 283 O SER A 21 -9.147 -0.047 -0.273 1.00 0.00 O ATOM 284 CB SER A 21 -11.762 -0.225 1.157 1.00 0.00 C ATOM 285 OG SER A 21 -12.109 1.112 0.841 1.00 0.00 O ATOM 0 H SER A 21 -9.925 -2.448 0.420 1.00 0.00 H new ATOM 0 HA SER A 21 -12.204 -1.075 -0.767 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.609 -0.721 1.631 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.945 -0.231 1.878 1.00 0.00 H new ATOM 0 HG SER A 21 -12.371 1.584 1.659 1.00 0.00 H new ATOM 291 N LYS A 22 -10.502 0.151 -2.058 1.00 0.00 N ATOM 292 CA LYS A 22 -9.522 0.874 -2.860 1.00 0.00 C ATOM 293 C LYS A 22 -8.935 2.044 -2.076 1.00 0.00 C ATOM 294 O LYS A 22 -7.828 2.500 -2.360 1.00 0.00 O ATOM 295 CB LYS A 22 -10.166 1.384 -4.151 1.00 0.00 C ATOM 296 CG LYS A 22 -11.478 2.116 -3.929 1.00 0.00 C ATOM 297 CD LYS A 22 -11.709 3.182 -4.987 1.00 0.00 C ATOM 298 CE LYS A 22 -12.317 2.592 -6.250 1.00 0.00 C ATOM 299 NZ LYS A 22 -11.292 1.928 -7.101 1.00 0.00 N ATOM 0 H LYS A 22 -11.393 -0.011 -2.527 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.715 0.185 -3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.468 2.052 -4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.339 0.540 -4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.301 1.402 -3.945 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.476 2.577 -2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.369 3.953 -4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.763 3.666 -5.229 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.087 1.870 -5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.807 3.381 -6.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.607 1.933 -8.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.390 2.440 -7.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.161 0.946 -6.785 1.00 0.00 H new ATOM 313 N GLY A 23 -9.683 2.523 -1.087 1.00 0.00 N ATOM 314 CA GLY A 23 -9.219 3.634 -0.277 1.00 0.00 C ATOM 315 C GLY A 23 -8.201 3.208 0.762 1.00 0.00 C ATOM 316 O GLY A 23 -7.240 3.929 1.035 1.00 0.00 O ATOM 0 H GLY A 23 -10.602 2.161 -0.832 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.778 4.392 -0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.071 4.097 0.222 1.00 0.00 H new ATOM 320 N THR A 24 -8.410 2.032 1.347 1.00 0.00 N ATOM 321 CA THR A 24 -7.505 1.513 2.364 1.00 0.00 C ATOM 322 C THR A 24 -6.169 1.105 1.755 1.00 0.00 C ATOM 323 O THR A 24 -5.114 1.298 2.360 1.00 0.00 O ATOM 324 CB THR A 24 -8.115 0.300 3.092 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.336 0.680 3.738 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.144 -0.258 4.121 1.00 0.00 C ATOM 0 H THR A 24 -9.199 1.421 1.133 1.00 0.00 H new ATOM 0 HA THR A 24 -7.344 2.316 3.083 1.00 0.00 H new ATOM 0 HB THR A 24 -8.321 -0.474 2.353 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.719 -0.097 4.197 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.597 -1.114 4.622 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.227 -0.573 3.623 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.911 0.512 4.857 1.00 0.00 H new ATOM 334 N LEU A 25 -6.220 0.541 0.553 1.00 0.00 N ATOM 335 CA LEU A 25 -5.012 0.106 -0.140 1.00 0.00 C ATOM 336 C LEU A 25 -4.161 1.303 -0.554 1.00 0.00 C ATOM 337 O LEU A 25 -2.932 1.249 -0.513 1.00 0.00 O ATOM 338 CB LEU A 25 -5.377 -0.724 -1.371 1.00 0.00 C ATOM 339 CG LEU A 25 -4.333 -0.764 -2.488 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.184 -1.686 -2.112 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.970 -1.208 -3.797 1.00 0.00 C ATOM 0 H LEU A 25 -7.085 0.374 0.038 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.431 -0.510 0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.575 -1.746 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.307 -0.334 -1.784 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.935 0.242 -2.624 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.451 -1.702 -2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.711 -1.324 -1.199 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.565 -2.694 -1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.213 -1.231 -4.581 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.396 -2.204 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.758 -0.508 -4.074 1.00 0.00 H new ATOM 353 N LYS A 26 -4.823 2.384 -0.951 1.00 0.00 N ATOM 354 CA LYS A 26 -4.130 3.596 -1.369 1.00 0.00 C ATOM 355 C LYS A 26 -3.277 4.154 -0.234 1.00 0.00 C ATOM 356 O LYS A 26 -2.080 4.388 -0.401 1.00 0.00 O ATOM 357 CB LYS A 26 -5.137 4.652 -1.830 1.00 0.00 C ATOM 358 CG LYS A 26 -4.518 6.016 -2.079 1.00 0.00 C ATOM 359 CD LYS A 26 -5.516 7.135 -1.833 1.00 0.00 C ATOM 360 CE LYS A 26 -6.407 7.364 -3.044 1.00 0.00 C ATOM 361 NZ LYS A 26 -7.603 6.476 -3.029 1.00 0.00 N ATOM 0 H LYS A 26 -5.840 2.445 -0.992 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.475 3.340 -2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.618 4.308 -2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.919 4.749 -1.077 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.654 6.149 -1.428 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.155 6.070 -3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.132 6.891 -0.968 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.982 8.054 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.728 8.405 -3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.835 7.187 -3.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.318 6.845 -3.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.327 5.516 -3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.001 6.446 -2.069 1.00 0.00 H new ATOM 375 N SER A 27 -3.900 4.364 0.921 1.00 0.00 N ATOM 376 CA SER A 27 -3.198 4.896 2.083 1.00 0.00 C ATOM 377 C SER A 27 -1.977 4.044 2.418 1.00 0.00 C ATOM 378 O SER A 27 -0.971 4.550 2.916 1.00 0.00 O ATOM 379 CB SER A 27 -4.138 4.957 3.289 1.00 0.00 C ATOM 380 OG SER A 27 -3.435 5.319 4.465 1.00 0.00 O ATOM 0 H SER A 27 -4.890 4.174 1.077 1.00 0.00 H new ATOM 0 HA SER A 27 -2.861 5.904 1.843 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.932 5.679 3.099 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.616 3.988 3.431 1.00 0.00 H new ATOM 0 HG SER A 27 -4.058 5.353 5.221 1.00 0.00 H new ATOM 386 N HIS A 28 -2.074 2.748 2.140 1.00 0.00 N ATOM 387 CA HIS A 28 -0.977 1.825 2.410 1.00 0.00 C ATOM 388 C HIS A 28 0.113 1.951 1.350 1.00 0.00 C ATOM 389 O HIS A 28 1.274 2.212 1.666 1.00 0.00 O ATOM 390 CB HIS A 28 -1.494 0.386 2.458 1.00 0.00 C ATOM 391 CG HIS A 28 -0.432 -0.640 2.212 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.392 -1.124 3.207 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.062 -1.277 1.076 1.00 0.00 C ATOM 394 CE1 HIS A 28 1.224 -2.012 2.693 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.969 -2.124 1.402 1.00 0.00 N ATOM 0 H HIS A 28 -2.900 2.313 1.728 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.548 2.082 3.379 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.945 0.203 3.433 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.282 0.267 1.715 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.363 -0.841 4.186 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.496 -1.144 0.096 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.984 -2.554 3.236 1.00 0.00 H new ATOM 403 N LYS A 29 -0.268 1.763 0.091 1.00 0.00 N ATOM 404 CA LYS A 29 0.676 1.856 -1.016 1.00 0.00 C ATOM 405 C LYS A 29 1.621 3.039 -0.828 1.00 0.00 C ATOM 406 O LYS A 29 2.842 2.884 -0.868 1.00 0.00 O ATOM 407 CB LYS A 29 -0.074 1.995 -2.343 1.00 0.00 C ATOM 408 CG LYS A 29 -0.691 0.696 -2.832 1.00 0.00 C ATOM 409 CD LYS A 29 -1.711 0.942 -3.931 1.00 0.00 C ATOM 410 CE LYS A 29 -1.049 1.030 -5.297 1.00 0.00 C ATOM 411 NZ LYS A 29 -0.654 -0.312 -5.809 1.00 0.00 N ATOM 0 H LYS A 29 -1.225 1.545 -0.188 1.00 0.00 H new ATOM 0 HA LYS A 29 1.267 0.940 -1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.861 2.741 -2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.613 2.369 -3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.094 0.037 -3.203 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.170 0.183 -1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.446 0.137 -3.933 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.251 1.867 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.733 1.501 -6.003 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.168 1.668 -5.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.348 -0.229 -6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.128 -0.686 -5.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.466 -0.959 -5.751 1.00 0.00 H new ATOM 425 N LEU A 30 1.049 4.220 -0.622 1.00 0.00 N ATOM 426 CA LEU A 30 1.840 5.430 -0.425 1.00 0.00 C ATOM 427 C LEU A 30 3.060 5.147 0.446 1.00 0.00 C ATOM 428 O LEU A 30 4.160 5.624 0.166 1.00 0.00 O ATOM 429 CB LEU A 30 0.985 6.524 0.214 1.00 0.00 C ATOM 430 CG LEU A 30 -0.187 7.037 -0.624 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.241 7.675 0.266 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.301 8.027 -1.672 1.00 0.00 C ATOM 0 H LEU A 30 0.040 4.366 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 30 2.185 5.772 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.592 6.145 1.158 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.631 7.369 0.454 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.641 6.189 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.067 8.034 -0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.612 6.937 0.977 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.801 8.512 0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.546 8.382 -2.259 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.780 8.873 -1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.019 7.536 -2.330 1.00 0.00 H new ATOM 444 N LEU A 31 2.857 4.367 1.502 1.00 0.00 N ATOM 445 CA LEU A 31 3.941 4.018 2.415 1.00 0.00 C ATOM 446 C LEU A 31 5.155 3.504 1.647 1.00 0.00 C ATOM 447 O LEU A 31 6.286 3.918 1.904 1.00 0.00 O ATOM 448 CB LEU A 31 3.471 2.961 3.415 1.00 0.00 C ATOM 449 CG LEU A 31 2.335 3.379 4.349 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.685 2.157 4.980 1.00 0.00 C ATOM 451 CD2 LEU A 31 2.848 4.327 5.423 1.00 0.00 C ATOM 0 H LEU A 31 1.953 3.964 1.748 1.00 0.00 H new ATOM 0 HA LEU A 31 4.231 4.918 2.957 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.151 2.080 2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.324 2.661 4.024 1.00 0.00 H new ATOM 0 HG LEU A 31 1.582 3.903 3.761 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.879 2.474 5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.281 1.515 4.197 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.429 1.605 5.554 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.025 4.614 6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.622 3.830 6.008 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.265 5.218 4.953 1.00 0.00 H new ATOM 463 N HIS A 32 4.912 2.601 0.702 1.00 0.00 N ATOM 464 CA HIS A 32 5.985 2.033 -0.106 1.00 0.00 C ATOM 465 C HIS A 32 6.887 3.131 -0.662 1.00 0.00 C ATOM 466 O HIS A 32 8.111 2.997 -0.675 1.00 0.00 O ATOM 467 CB HIS A 32 5.405 1.204 -1.252 1.00 0.00 C ATOM 468 CG HIS A 32 4.966 -0.167 -0.838 1.00 0.00 C ATOM 469 ND1 HIS A 32 3.764 -0.622 -0.415 1.00 0.00 N flip ATOM 470 CD2 HIS A 32 5.811 -1.257 -0.829 1.00 0.00 C flip ATOM 471 CE1 HIS A 32 3.902 -1.964 -0.162 1.00 0.00 C flip ATOM 472 NE2 HIS A 32 5.147 -2.323 -0.420 1.00 0.00 N flip ATOM 0 H HIS A 32 3.982 2.247 0.477 1.00 0.00 H new ATOM 0 HA HIS A 32 6.584 1.385 0.534 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.554 1.735 -1.679 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.153 1.114 -2.040 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.853 -1.241 -1.112 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.120 -2.620 0.191 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.530 -3.263 -0.320 1.00 0.00 H new