USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 201 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 15 SER OG : rot 180:sc= -0.0357 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -146:sc= -1.05 (180deg=-3.43!) USER MOD Set 2.1: A 5 CYS SG : rot 153:sc= -0.106 USER MOD Set 2.2: A 8 CYS SG : rot -45:sc= -0.684 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -1.98! X(o=-5.7!,f=-6) USER MOD Set 2.4: A 25 HIS : no HE2:sc= -2.95! C(o=-5.7!,f=-6.4!) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.45 F(o=-5.8!,f=-1.5) USER MOD Single : A 6 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.944) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.13 F(o=-1.3,f=-0.13) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -150:sc= 0.00587 USER MOD Single : A 17 HIS : no HD1:sc= -2.23! X(o=-2.2!,f=-1.8) USER MOD Single : A 20 THR OG1 : rot 93:sc= 0.778 USER MOD Single : A 22 THR OG1 : rot 2:sc= 0.356 USER MOD Single : A 24 THR OG1 : rot -41:sc= 0.13 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.691 8.927 -2.967 1.00 0.00 N ATOM 26 CA PRO A 2 -7.274 7.643 -2.340 1.00 0.00 C ATOM 27 C PRO A 2 -6.787 6.629 -3.380 1.00 0.00 C ATOM 28 O PRO A 2 -7.077 6.719 -4.557 1.00 0.00 O ATOM 29 CB PRO A 2 -8.522 7.211 -1.607 1.00 0.00 C ATOM 30 CG PRO A 2 -9.626 7.572 -2.641 1.00 0.00 C ATOM 31 CD PRO A 2 -9.153 8.921 -3.261 1.00 0.00 C ATOM 0 HA PRO A 2 -6.418 7.736 -1.672 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.512 6.147 -1.371 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.651 7.745 -0.665 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.725 6.798 -3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.600 7.675 -2.162 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.350 8.965 -4.332 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.660 9.773 -2.809 1.00 0.00 H new ATOM 39 N PHE A 3 -6.048 5.696 -2.851 1.00 0.00 N ATOM 40 CA PHE A 3 -5.449 4.580 -3.641 1.00 0.00 C ATOM 41 C PHE A 3 -5.965 3.291 -3.005 1.00 0.00 C ATOM 42 O PHE A 3 -6.295 3.295 -1.837 1.00 0.00 O ATOM 43 CB PHE A 3 -3.924 4.685 -3.537 1.00 0.00 C ATOM 44 CG PHE A 3 -3.438 5.916 -4.318 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.522 7.183 -3.765 1.00 0.00 C ATOM 46 CD2 PHE A 3 -2.916 5.768 -5.589 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.088 8.282 -4.476 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.482 6.867 -6.298 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.568 8.125 -5.742 1.00 0.00 C ATOM 0 H PHE A 3 -5.824 5.659 -1.857 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.716 4.609 -4.697 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.625 4.764 -2.492 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.459 3.783 -3.934 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.929 7.311 -2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.848 4.784 -6.030 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.156 9.268 -4.040 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.074 6.742 -7.290 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.228 8.986 -6.298 1.00 0.00 H new ATOM 59 N GLN A 4 -6.018 2.233 -3.774 1.00 0.00 N ATOM 60 CA GLN A 4 -6.513 0.928 -3.237 1.00 0.00 C ATOM 61 C GLN A 4 -5.557 -0.209 -3.617 1.00 0.00 C ATOM 62 O GLN A 4 -4.944 -0.162 -4.667 1.00 0.00 O ATOM 63 CB GLN A 4 -7.931 0.725 -3.834 1.00 0.00 C ATOM 64 CG GLN A 4 -8.668 -0.504 -3.283 1.00 0.00 C ATOM 65 CD GLN A 4 -8.875 -0.379 -1.775 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.409 -1.333 -1.027 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.450 0.565 -1.271 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.739 2.216 -4.755 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.558 0.928 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.529 1.614 -3.635 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.849 0.632 -4.917 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.632 -0.609 -3.780 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.096 -1.406 -3.503 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.815 1.313 -1.860 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.567 0.609 -0.259 1.00 0.00 H new ATOM 76 N CYS A 5 -5.456 -1.199 -2.760 1.00 0.00 N ATOM 77 CA CYS A 5 -4.567 -2.359 -3.032 1.00 0.00 C ATOM 78 C CYS A 5 -5.511 -3.383 -3.645 1.00 0.00 C ATOM 79 O CYS A 5 -6.603 -3.581 -3.144 1.00 0.00 O ATOM 80 CB CYS A 5 -3.965 -2.868 -1.714 1.00 0.00 C ATOM 81 SG CYS A 5 -3.066 -4.432 -1.855 1.00 0.00 S ATOM 0 H CYS A 5 -5.961 -1.247 -1.875 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.724 -2.130 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.289 -2.109 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.767 -2.989 -0.986 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.151 -4.491 -0.933 1.00 0.00 H new ATOM 86 N LYS A 6 -5.047 -3.994 -4.706 1.00 0.00 N ATOM 87 CA LYS A 6 -5.870 -5.017 -5.416 1.00 0.00 C ATOM 88 C LYS A 6 -5.402 -6.408 -4.978 1.00 0.00 C ATOM 89 O LYS A 6 -5.425 -7.353 -5.743 1.00 0.00 O ATOM 90 CB LYS A 6 -5.691 -4.875 -6.959 1.00 0.00 C ATOM 91 CG LYS A 6 -5.905 -3.426 -7.479 1.00 0.00 C ATOM 92 CD LYS A 6 -4.606 -2.587 -7.334 1.00 0.00 C ATOM 93 CE LYS A 6 -4.789 -1.209 -7.993 1.00 0.00 C ATOM 94 NZ LYS A 6 -3.514 -0.441 -7.889 1.00 0.00 N ATOM 0 H LYS A 6 -4.127 -3.826 -5.113 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.922 -4.874 -5.170 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.689 -5.206 -7.232 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.394 -5.540 -7.461 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.211 -3.452 -8.525 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.713 -2.951 -6.922 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.359 -2.464 -6.279 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.771 -3.112 -7.798 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.071 -1.328 -9.039 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.597 -0.664 -7.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.722 0.542 -7.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.905 -0.875 -7.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.025 -0.455 -8.807 1.00 0.00 H new ATOM 108 N THR A 7 -4.991 -6.477 -3.737 1.00 0.00 N ATOM 109 CA THR A 7 -4.506 -7.761 -3.162 1.00 0.00 C ATOM 110 C THR A 7 -5.162 -8.019 -1.809 1.00 0.00 C ATOM 111 O THR A 7 -5.622 -9.120 -1.566 1.00 0.00 O ATOM 112 CB THR A 7 -2.980 -7.714 -2.984 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.465 -7.425 -4.277 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.471 -9.136 -2.646 1.00 0.00 C ATOM 0 H THR A 7 -4.972 -5.686 -3.093 1.00 0.00 H new ATOM 0 HA THR A 7 -4.769 -8.567 -3.847 1.00 0.00 H new ATOM 0 HB THR A 7 -2.692 -7.000 -2.212 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.487 -7.378 -4.237 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.389 -9.114 -2.518 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.939 -9.480 -1.724 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.726 -9.816 -3.458 1.00 0.00 H new ATOM 122 N CYS A 8 -5.189 -7.010 -0.967 1.00 0.00 N ATOM 123 CA CYS A 8 -5.815 -7.201 0.382 1.00 0.00 C ATOM 124 C CYS A 8 -6.890 -6.152 0.629 1.00 0.00 C ATOM 125 O CYS A 8 -7.440 -6.069 1.711 1.00 0.00 O ATOM 126 CB CYS A 8 -4.724 -7.110 1.459 1.00 0.00 C ATOM 127 SG CYS A 8 -3.846 -5.543 1.668 1.00 0.00 S ATOM 0 H CYS A 8 -4.812 -6.080 -1.151 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.288 -8.182 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.181 -7.364 2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.982 -7.880 1.245 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.506 -5.077 0.503 1.00 0.00 H new ATOM 132 N GLN A 9 -7.149 -5.381 -0.397 1.00 0.00 N ATOM 133 CA GLN A 9 -8.174 -4.305 -0.329 1.00 0.00 C ATOM 134 C GLN A 9 -7.921 -3.377 0.867 1.00 0.00 C ATOM 135 O GLN A 9 -8.736 -3.202 1.752 1.00 0.00 O ATOM 136 CB GLN A 9 -9.586 -4.939 -0.223 1.00 0.00 C ATOM 137 CG GLN A 9 -9.814 -5.957 -1.358 1.00 0.00 C ATOM 138 CD GLN A 9 -9.586 -5.294 -2.722 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.633 -5.748 -3.487 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -10.266 -4.361 -3.099 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.679 -5.458 -1.299 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.110 -3.707 -1.238 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.697 -5.433 0.742 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.345 -4.158 -0.270 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.136 -6.802 -1.239 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.828 -6.352 -1.303 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.013 -4.002 -2.505 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.090 -3.937 -4.010 1.00 0.00 H new ATOM 149 N ARG A 10 -6.744 -2.819 0.813 1.00 0.00 N ATOM 150 CA ARG A 10 -6.250 -1.867 1.849 1.00 0.00 C ATOM 151 C ARG A 10 -6.197 -0.544 1.088 1.00 0.00 C ATOM 152 O ARG A 10 -5.957 -0.563 -0.101 1.00 0.00 O ATOM 153 CB ARG A 10 -4.864 -2.337 2.310 1.00 0.00 C ATOM 154 CG ARG A 10 -4.319 -1.407 3.415 1.00 0.00 C ATOM 155 CD ARG A 10 -2.972 -1.966 3.901 1.00 0.00 C ATOM 156 NE ARG A 10 -2.306 -0.926 4.750 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.825 -1.185 5.940 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.218 -2.230 6.619 1.00 0.00 N ATOM 159 NH2 ARG A 10 -0.937 -0.362 6.426 1.00 0.00 N ATOM 0 H ARG A 10 -6.077 -2.992 0.061 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.861 -1.788 2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.926 -3.359 2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.177 -2.348 1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.193 -0.395 3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.026 -1.348 4.243 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.126 -2.881 4.473 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.340 -2.224 3.051 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.224 0.023 4.386 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.913 -2.863 6.224 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.830 -2.412 7.544 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.641 0.449 5.882 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.538 -0.529 7.350 1.00 0.00 H new ATOM 173 N LYS A 11 -6.409 0.559 1.757 1.00 0.00 N ATOM 174 CA LYS A 11 -6.367 1.869 1.033 1.00 0.00 C ATOM 175 C LYS A 11 -5.225 2.760 1.517 1.00 0.00 C ATOM 176 O LYS A 11 -4.670 2.549 2.579 1.00 0.00 O ATOM 177 CB LYS A 11 -7.720 2.589 1.234 1.00 0.00 C ATOM 178 CG LYS A 11 -8.029 2.770 2.750 1.00 0.00 C ATOM 179 CD LYS A 11 -9.268 3.672 2.955 1.00 0.00 C ATOM 180 CE LYS A 11 -8.959 5.115 2.489 1.00 0.00 C ATOM 181 NZ LYS A 11 -10.130 6.000 2.743 1.00 0.00 N ATOM 0 H LYS A 11 -6.606 0.613 2.756 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.190 1.671 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.696 3.562 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.517 2.014 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.202 1.797 3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.167 3.210 3.251 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.114 3.274 2.394 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.555 3.675 4.006 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.085 5.496 3.017 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.716 5.118 1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.910 6.966 2.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.955 5.643 2.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.343 6.010 3.761 1.00 0.00 H new ATOM 195 N PHE A 12 -4.922 3.735 0.695 1.00 0.00 N ATOM 196 CA PHE A 12 -3.830 4.709 0.995 1.00 0.00 C ATOM 197 C PHE A 12 -4.280 6.103 0.542 1.00 0.00 C ATOM 198 O PHE A 12 -5.348 6.249 -0.018 1.00 0.00 O ATOM 199 CB PHE A 12 -2.562 4.230 0.243 1.00 0.00 C ATOM 200 CG PHE A 12 -2.222 2.826 0.769 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.476 2.669 1.919 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.690 1.702 0.108 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.202 1.410 2.404 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.418 0.441 0.596 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.674 0.300 1.740 1.00 0.00 C ATOM 0 H PHE A 12 -5.398 3.899 -0.192 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.606 4.765 2.060 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.739 4.205 -0.832 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.732 4.916 0.413 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.105 3.538 2.441 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.272 1.814 -0.795 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.617 1.293 3.305 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.789 -0.432 0.080 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.457 -0.687 2.122 1.00 0.00 H new ATOM 215 N SER A 13 -3.440 7.073 0.790 1.00 0.00 N ATOM 216 CA SER A 13 -3.733 8.492 0.413 1.00 0.00 C ATOM 217 C SER A 13 -2.881 8.919 -0.784 1.00 0.00 C ATOM 218 O SER A 13 -3.283 9.746 -1.579 1.00 0.00 O ATOM 219 CB SER A 13 -3.425 9.402 1.621 1.00 0.00 C ATOM 220 OG SER A 13 -2.043 9.214 1.903 1.00 0.00 O ATOM 0 H SER A 13 -2.539 6.939 1.250 1.00 0.00 H new ATOM 0 HA SER A 13 -4.783 8.579 0.135 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.639 10.445 1.390 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.040 9.134 2.480 1.00 0.00 H new ATOM 0 HG SER A 13 -1.884 9.347 2.861 1.00 0.00 H new ATOM 226 N ARG A 14 -1.718 8.328 -0.857 1.00 0.00 N ATOM 227 CA ARG A 14 -0.746 8.619 -1.952 1.00 0.00 C ATOM 228 C ARG A 14 -0.449 7.336 -2.742 1.00 0.00 C ATOM 229 O ARG A 14 -0.984 6.283 -2.452 1.00 0.00 O ATOM 230 CB ARG A 14 0.523 9.159 -1.309 1.00 0.00 C ATOM 231 CG ARG A 14 0.244 10.412 -0.480 1.00 0.00 C ATOM 232 CD ARG A 14 1.480 10.682 0.378 1.00 0.00 C ATOM 233 NE ARG A 14 1.205 11.902 1.184 1.00 0.00 N ATOM 234 CZ ARG A 14 1.191 11.841 2.490 1.00 0.00 C ATOM 235 NH1 ARG A 14 0.291 11.115 3.102 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.087 12.515 3.159 1.00 0.00 N ATOM 0 H ARG A 14 -1.392 7.635 -0.183 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.154 9.352 -2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.964 8.392 -0.673 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.254 9.390 -2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.035 11.262 -1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.635 10.268 0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.689 9.832 1.028 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.359 10.827 -0.250 1.00 0.00 H new ATOM 0 HE ARG A 14 1.027 12.790 0.715 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.400 10.596 2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.281 11.068 4.121 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.780 13.075 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.094 12.482 4.178 1.00 0.00 H new ATOM 250 N SER A 15 0.416 7.471 -3.719 1.00 0.00 N ATOM 251 CA SER A 15 0.801 6.307 -4.572 1.00 0.00 C ATOM 252 C SER A 15 2.122 5.751 -4.044 1.00 0.00 C ATOM 253 O SER A 15 2.333 4.559 -4.099 1.00 0.00 O ATOM 254 CB SER A 15 0.981 6.757 -6.032 1.00 0.00 C ATOM 255 OG SER A 15 2.083 7.655 -6.021 1.00 0.00 O ATOM 0 H SER A 15 0.875 8.349 -3.962 1.00 0.00 H new ATOM 0 HA SER A 15 0.022 5.545 -4.537 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.176 5.905 -6.684 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.081 7.245 -6.406 1.00 0.00 H new ATOM 0 HG SER A 15 2.251 7.978 -6.931 1.00 0.00 H new ATOM 261 N ASP A 16 2.974 6.612 -3.537 1.00 0.00 N ATOM 262 CA ASP A 16 4.292 6.151 -3.000 1.00 0.00 C ATOM 263 C ASP A 16 3.983 5.252 -1.806 1.00 0.00 C ATOM 264 O ASP A 16 4.783 4.419 -1.433 1.00 0.00 O ATOM 265 CB ASP A 16 5.147 7.381 -2.571 1.00 0.00 C ATOM 266 CG ASP A 16 4.560 8.126 -1.357 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.378 8.415 -1.399 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.334 8.373 -0.447 1.00 0.00 O ATOM 0 H ASP A 16 2.811 7.617 -3.473 1.00 0.00 H new ATOM 0 HA ASP A 16 4.866 5.606 -3.749 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.158 7.049 -2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.227 8.072 -3.410 1.00 0.00 H new ATOM 273 N HIS A 17 2.809 5.457 -1.255 1.00 0.00 N ATOM 274 CA HIS A 17 2.368 4.653 -0.088 1.00 0.00 C ATOM 275 C HIS A 17 1.859 3.314 -0.610 1.00 0.00 C ATOM 276 O HIS A 17 2.161 2.287 -0.032 1.00 0.00 O ATOM 277 CB HIS A 17 1.234 5.381 0.676 1.00 0.00 C ATOM 278 CG HIS A 17 1.791 6.584 1.455 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.134 7.272 2.331 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.036 7.187 1.425 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.890 8.210 2.806 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.084 8.196 2.271 1.00 0.00 N ATOM 0 H HIS A 17 2.137 6.155 -1.573 1.00 0.00 H new ATOM 0 HA HIS A 17 3.201 4.508 0.600 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.472 5.718 -0.027 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.749 4.689 1.364 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.855 6.874 0.795 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.572 8.920 3.555 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.868 8.820 2.464 1.00 0.00 H new ATOM 290 N LEU A 18 1.108 3.351 -1.685 1.00 0.00 N ATOM 291 CA LEU A 18 0.580 2.075 -2.253 1.00 0.00 C ATOM 292 C LEU A 18 1.810 1.247 -2.683 1.00 0.00 C ATOM 293 O LEU A 18 1.869 0.085 -2.365 1.00 0.00 O ATOM 294 CB LEU A 18 -0.337 2.409 -3.448 1.00 0.00 C ATOM 295 CG LEU A 18 -1.011 1.126 -4.020 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.068 0.567 -3.037 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.687 1.484 -5.359 1.00 0.00 C ATOM 0 H LEU A 18 0.842 4.198 -2.186 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.012 1.506 -1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.104 3.116 -3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.245 2.897 -4.230 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.251 0.359 -4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.522 -0.328 -3.462 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.588 0.316 -2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.839 1.319 -2.865 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.164 0.596 -5.774 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.438 2.256 -5.192 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.937 1.853 -6.058 1.00 0.00 H new ATOM 309 N LYS A 19 2.756 1.831 -3.384 1.00 0.00 N ATOM 310 CA LYS A 19 3.977 1.069 -3.818 1.00 0.00 C ATOM 311 C LYS A 19 4.664 0.412 -2.598 1.00 0.00 C ATOM 312 O LYS A 19 4.780 -0.797 -2.533 1.00 0.00 O ATOM 313 CB LYS A 19 4.980 2.034 -4.525 1.00 0.00 C ATOM 314 CG LYS A 19 4.776 2.011 -6.072 1.00 0.00 C ATOM 315 CD LYS A 19 3.437 2.653 -6.533 1.00 0.00 C ATOM 316 CE LYS A 19 3.680 4.076 -7.096 1.00 0.00 C ATOM 317 NZ LYS A 19 4.199 5.002 -6.053 1.00 0.00 N ATOM 0 H LYS A 19 2.736 2.808 -3.676 1.00 0.00 H new ATOM 0 HA LYS A 19 3.671 0.288 -4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.841 3.048 -4.151 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.002 1.743 -4.284 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.604 2.537 -6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.813 0.979 -6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.972 2.029 -7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.743 2.702 -5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.390 4.024 -7.922 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.748 4.471 -7.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.830 5.959 -6.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.892 4.675 -5.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.238 5.019 -6.090 1.00 0.00 H new ATOM 331 N THR A 20 5.101 1.227 -1.666 1.00 0.00 N ATOM 332 CA THR A 20 5.781 0.715 -0.428 1.00 0.00 C ATOM 333 C THR A 20 5.000 -0.430 0.227 1.00 0.00 C ATOM 334 O THR A 20 5.564 -1.259 0.913 1.00 0.00 O ATOM 335 CB THR A 20 5.941 1.893 0.550 1.00 0.00 C ATOM 336 OG1 THR A 20 6.780 2.790 -0.160 1.00 0.00 O ATOM 337 CG2 THR A 20 6.760 1.517 1.801 1.00 0.00 C ATOM 0 H THR A 20 5.014 2.242 -1.710 1.00 0.00 H new ATOM 0 HA THR A 20 6.755 0.307 -0.699 1.00 0.00 H new ATOM 0 HB THR A 20 4.961 2.255 0.862 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.229 3.437 -0.648 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.842 2.384 2.456 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.261 0.706 2.332 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.757 1.194 1.500 1.00 0.00 H new ATOM 345 N HIS A 21 3.715 -0.427 -0.009 1.00 0.00 N ATOM 346 CA HIS A 21 2.831 -1.485 0.556 1.00 0.00 C ATOM 347 C HIS A 21 2.812 -2.750 -0.337 1.00 0.00 C ATOM 348 O HIS A 21 3.114 -3.830 0.124 1.00 0.00 O ATOM 349 CB HIS A 21 1.402 -0.908 0.682 1.00 0.00 C ATOM 350 CG HIS A 21 0.457 -2.063 0.986 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.294 -2.592 2.152 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.374 -2.784 0.144 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.556 -3.561 2.066 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.988 -3.710 0.842 1.00 0.00 N ATOM 0 H HIS A 21 3.236 0.272 -0.576 1.00 0.00 H new ATOM 0 HA HIS A 21 3.214 -1.782 1.532 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.360 -0.162 1.475 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.109 -0.408 -0.241 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.763 -2.292 3.007 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.497 -2.612 -0.915 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.870 -4.171 2.900 1.00 0.00 H new ATOM 362 N THR A 22 2.465 -2.569 -1.585 1.00 0.00 N ATOM 363 CA THR A 22 2.374 -3.653 -2.597 1.00 0.00 C ATOM 364 C THR A 22 3.608 -4.525 -2.655 1.00 0.00 C ATOM 365 O THR A 22 3.509 -5.706 -2.917 1.00 0.00 O ATOM 366 CB THR A 22 2.097 -2.995 -3.957 1.00 0.00 C ATOM 367 OG1 THR A 22 3.020 -1.926 -4.096 1.00 0.00 O ATOM 368 CG2 THR A 22 0.696 -2.366 -4.000 1.00 0.00 C ATOM 0 H THR A 22 2.227 -1.651 -1.960 1.00 0.00 H new ATOM 0 HA THR A 22 1.565 -4.327 -2.315 1.00 0.00 H new ATOM 0 HB THR A 22 2.181 -3.750 -4.738 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.610 -1.899 -3.314 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.532 -1.909 -4.976 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.055 -3.138 -3.830 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.615 -1.604 -3.225 1.00 0.00 H new ATOM 376 N ARG A 23 4.751 -3.936 -2.415 1.00 0.00 N ATOM 377 CA ARG A 23 5.997 -4.752 -2.454 1.00 0.00 C ATOM 378 C ARG A 23 6.077 -5.840 -1.333 1.00 0.00 C ATOM 379 O ARG A 23 7.130 -6.397 -1.091 1.00 0.00 O ATOM 380 CB ARG A 23 7.206 -3.779 -2.367 1.00 0.00 C ATOM 381 CG ARG A 23 7.229 -3.033 -1.021 1.00 0.00 C ATOM 382 CD ARG A 23 8.371 -1.992 -1.002 1.00 0.00 C ATOM 383 NE ARG A 23 9.665 -2.687 -1.279 1.00 0.00 N ATOM 384 CZ ARG A 23 10.414 -2.322 -2.286 1.00 0.00 C ATOM 385 NH1 ARG A 23 9.973 -2.480 -3.505 1.00 0.00 N ATOM 386 NH2 ARG A 23 11.586 -1.806 -2.036 1.00 0.00 N ATOM 0 H ARG A 23 4.874 -2.947 -2.198 1.00 0.00 H new ATOM 0 HA ARG A 23 6.006 -5.312 -3.389 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.134 -4.337 -2.492 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.155 -3.059 -3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.273 -2.536 -0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.363 -3.744 -0.206 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.190 -1.220 -1.750 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.411 -1.494 -0.033 1.00 0.00 H new ATOM 0 HE ARG A 23 9.966 -3.453 -0.677 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.051 -2.885 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.551 -2.198 -4.297 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.899 -1.695 -1.072 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.189 -1.513 -2.805 1.00 0.00 H new ATOM 400 N THR A 24 4.957 -6.104 -0.696 1.00 0.00 N ATOM 401 CA THR A 24 4.843 -7.124 0.401 1.00 0.00 C ATOM 402 C THR A 24 4.020 -8.317 -0.139 1.00 0.00 C ATOM 403 O THR A 24 3.942 -9.353 0.492 1.00 0.00 O ATOM 404 CB THR A 24 4.120 -6.494 1.630 1.00 0.00 C ATOM 405 OG1 THR A 24 4.289 -7.443 2.677 1.00 0.00 O ATOM 406 CG2 THR A 24 2.571 -6.444 1.480 1.00 0.00 C ATOM 0 H THR A 24 4.077 -5.631 -0.903 1.00 0.00 H new ATOM 0 HA THR A 24 5.832 -7.459 0.714 1.00 0.00 H new ATOM 0 HB THR A 24 4.519 -5.490 1.774 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.167 -8.348 2.321 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.133 -5.994 2.371 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.309 -5.847 0.606 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.184 -7.456 1.357 1.00 0.00 H new ATOM 414 N HIS A 25 3.437 -8.099 -1.295 1.00 0.00 N ATOM 415 CA HIS A 25 2.593 -9.096 -2.020 1.00 0.00 C ATOM 416 C HIS A 25 3.453 -9.544 -3.209 1.00 0.00 C ATOM 417 O HIS A 25 3.508 -10.710 -3.550 1.00 0.00 O ATOM 418 CB HIS A 25 1.316 -8.439 -2.538 1.00 0.00 C ATOM 419 CG HIS A 25 0.410 -7.927 -1.410 1.00 0.00 C ATOM 420 ND1 HIS A 25 0.136 -8.540 -0.301 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.312 -6.750 -1.342 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.685 -7.822 0.403 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.988 -6.703 -0.212 1.00 0.00 N ATOM 0 H HIS A 25 3.521 -7.212 -1.791 1.00 0.00 H new ATOM 0 HA HIS A 25 2.296 -9.923 -1.375 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.580 -7.607 -3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.763 -9.157 -3.144 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.509 -9.448 -0.024 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.321 -5.983 -2.102 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.069 -8.109 1.371 1.00 0.00 H new