USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 5 CYS SG : rot 122:sc= -2.13 USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -1.12 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.73! C(o=-23!,f=-24!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.99! C(o=-27!,f=-23!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -176:sc= 0 (180deg=-0.0363) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00231 USER MOD Single : A 17 HIS : no HD1:sc= -2.18 K(o=-2.2,f=-3.7!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.257 11.159 -1.942 1.00 0.00 N ATOM 45 CA PHE A 3 -8.975 10.603 -2.366 1.00 0.00 C ATOM 46 C PHE A 3 -8.942 9.092 -2.148 1.00 0.00 C ATOM 47 O PHE A 3 -9.106 8.616 -1.023 1.00 0.00 O ATOM 48 CB PHE A 3 -7.823 11.271 -1.605 1.00 0.00 C ATOM 49 CG PHE A 3 -6.521 11.271 -2.360 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.363 12.050 -3.495 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.456 10.493 -1.934 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.169 12.050 -4.190 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.260 10.488 -2.624 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.116 11.268 -3.755 1.00 0.00 C ATOM 0 HA PHE A 3 -8.854 10.802 -3.431 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.099 12.300 -1.374 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.682 10.758 -0.654 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.182 12.664 -3.840 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.563 9.882 -1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.059 12.661 -5.073 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.439 9.876 -2.280 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.182 11.267 -4.298 1.00 0.00 H new ATOM 64 N ALA A 4 -8.731 8.347 -3.233 1.00 0.00 N ATOM 65 CA ALA A 4 -8.676 6.894 -3.172 1.00 0.00 C ATOM 66 C ALA A 4 -7.288 6.378 -3.543 1.00 0.00 C ATOM 67 O ALA A 4 -6.675 6.854 -4.501 1.00 0.00 O ATOM 68 CB ALA A 4 -9.733 6.283 -4.082 1.00 0.00 C ATOM 0 H ALA A 4 -8.595 8.732 -4.168 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.882 6.592 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.678 5.196 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.722 6.614 -3.764 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.557 6.601 -5.109 1.00 0.00 H new ATOM 74 N CYS A 5 -6.798 5.405 -2.774 1.00 0.00 N ATOM 75 CA CYS A 5 -5.480 4.819 -3.010 1.00 0.00 C ATOM 76 C CYS A 5 -5.396 4.192 -4.400 1.00 0.00 C ATOM 77 O CYS A 5 -6.401 3.735 -4.946 1.00 0.00 O ATOM 78 CB CYS A 5 -5.175 3.749 -1.957 1.00 0.00 C ATOM 79 SG CYS A 5 -5.495 4.260 -0.253 1.00 0.00 S ATOM 0 H CYS A 5 -7.297 5.005 -1.979 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.746 5.622 -2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.771 2.863 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.128 3.459 -2.045 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.346 3.442 0.293 1.00 0.00 H new ATOM 85 N PRO A 6 -4.185 4.138 -4.985 1.00 0.00 N ATOM 86 CA PRO A 6 -3.981 3.533 -6.305 1.00 0.00 C ATOM 87 C PRO A 6 -4.289 2.032 -6.299 1.00 0.00 C ATOM 88 O PRO A 6 -4.456 1.422 -7.357 1.00 0.00 O ATOM 89 CB PRO A 6 -2.496 3.783 -6.597 1.00 0.00 C ATOM 90 CG PRO A 6 -1.867 4.018 -5.266 1.00 0.00 C ATOM 91 CD PRO A 6 -2.928 4.637 -4.400 1.00 0.00 C ATOM 0 HA PRO A 6 -4.644 3.959 -7.058 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.045 2.928 -7.100 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.364 4.644 -7.252 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.510 3.083 -4.834 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.004 4.678 -5.355 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.822 4.334 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.879 5.726 -4.422 1.00 0.00 H new ATOM 99 N GLU A 7 -4.365 1.444 -5.098 1.00 0.00 N ATOM 100 CA GLU A 7 -4.654 0.025 -4.944 1.00 0.00 C ATOM 101 C GLU A 7 -6.131 -0.208 -4.610 1.00 0.00 C ATOM 102 O GLU A 7 -6.808 -0.975 -5.297 1.00 0.00 O ATOM 103 CB GLU A 7 -3.770 -0.575 -3.848 1.00 0.00 C ATOM 104 CG GLU A 7 -2.316 -0.752 -4.259 1.00 0.00 C ATOM 105 CD GLU A 7 -1.537 0.553 -4.255 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.635 1.306 -3.261 1.00 0.00 O ATOM 107 OE2 GLU A 7 -0.827 0.822 -5.247 1.00 0.00 O ATOM 0 H GLU A 7 -4.228 1.939 -4.217 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.439 -0.468 -5.892 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.813 0.066 -2.968 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.176 -1.544 -3.557 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.836 -1.458 -3.582 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.276 -1.190 -5.256 1.00 0.00 H new ATOM 114 N CYS A 8 -6.627 0.447 -3.549 1.00 0.00 N ATOM 115 CA CYS A 8 -8.025 0.282 -3.143 1.00 0.00 C ATOM 116 C CYS A 8 -8.890 1.479 -3.503 1.00 0.00 C ATOM 117 O CYS A 8 -8.406 2.585 -3.741 1.00 0.00 O ATOM 118 CB CYS A 8 -8.155 0.003 -1.642 1.00 0.00 C ATOM 119 SG CYS A 8 -7.649 1.366 -0.560 1.00 0.00 S ATOM 0 H CYS A 8 -6.087 1.086 -2.966 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.386 -0.581 -3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.193 -0.248 -1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.557 -0.875 -1.398 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.804 1.015 0.682 1.00 0.00 H new ATOM 125 N PRO A 9 -10.204 1.235 -3.533 1.00 0.00 N ATOM 126 CA PRO A 9 -11.217 2.238 -3.851 1.00 0.00 C ATOM 127 C PRO A 9 -11.684 3.044 -2.629 1.00 0.00 C ATOM 128 O PRO A 9 -12.618 3.842 -2.729 1.00 0.00 O ATOM 129 CB PRO A 9 -12.358 1.373 -4.384 1.00 0.00 C ATOM 130 CG PRO A 9 -12.262 0.102 -3.600 1.00 0.00 C ATOM 131 CD PRO A 9 -10.804 -0.080 -3.248 1.00 0.00 C ATOM 0 HA PRO A 9 -10.846 2.995 -4.541 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.324 1.857 -4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.251 1.189 -5.453 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.874 0.155 -2.700 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.628 -0.742 -4.185 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.677 -0.359 -2.202 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.344 -0.867 -3.845 1.00 0.00 H new ATOM 139 N LYS A 10 -11.044 2.820 -1.477 1.00 0.00 N ATOM 140 CA LYS A 10 -11.407 3.510 -0.242 1.00 0.00 C ATOM 141 C LYS A 10 -11.059 4.994 -0.295 1.00 0.00 C ATOM 142 O LYS A 10 -9.917 5.367 -0.569 1.00 0.00 O ATOM 143 CB LYS A 10 -10.702 2.865 0.954 1.00 0.00 C ATOM 144 CG LYS A 10 -11.648 2.452 2.072 1.00 0.00 C ATOM 145 CD LYS A 10 -12.075 3.646 2.914 1.00 0.00 C ATOM 146 CE LYS A 10 -10.988 4.054 3.898 1.00 0.00 C ATOM 147 NZ LYS A 10 -10.999 3.208 5.124 1.00 0.00 N ATOM 0 H LYS A 10 -10.270 2.163 -1.377 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.487 3.419 -0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.154 1.987 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.967 3.565 1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.529 1.973 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.160 1.713 2.708 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.310 4.487 2.261 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.987 3.401 3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.014 3.979 3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.125 5.099 4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.243 3.519 5.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.919 3.299 5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.842 2.214 4.861 1.00 0.00 H new ATOM 161 N ARG A 11 -12.052 5.831 -0.003 1.00 0.00 N ATOM 162 CA ARG A 11 -11.862 7.278 0.015 1.00 0.00 C ATOM 163 C ARG A 11 -11.695 7.761 1.454 1.00 0.00 C ATOM 164 O ARG A 11 -12.573 7.556 2.295 1.00 0.00 O ATOM 165 CB ARG A 11 -13.036 7.996 -0.664 1.00 0.00 C ATOM 166 CG ARG A 11 -14.387 7.751 -0.003 1.00 0.00 C ATOM 167 CD ARG A 11 -15.537 8.084 -0.942 1.00 0.00 C ATOM 168 NE ARG A 11 -15.464 9.458 -1.444 1.00 0.00 N ATOM 169 CZ ARG A 11 -16.002 9.866 -2.597 1.00 0.00 C ATOM 170 NH1 ARG A 11 -16.668 9.016 -3.374 1.00 0.00 N ATOM 171 NH2 ARG A 11 -15.874 11.135 -2.974 1.00 0.00 N ATOM 0 H ARG A 11 -12.999 5.530 0.225 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.958 7.516 -0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.837 9.068 -0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.090 7.676 -1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.458 6.708 0.305 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.466 8.356 0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.529 7.391 -1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.483 7.940 -0.420 1.00 0.00 H new ATOM 0 HE ARG A 11 -14.971 10.148 -0.877 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.772 8.041 -3.092 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.074 9.339 -4.252 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.366 11.794 -2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.284 11.449 -3.854 1.00 0.00 H new ATOM 185 N PHE A 12 -10.552 8.382 1.736 1.00 0.00 N ATOM 186 CA PHE A 12 -10.254 8.873 3.081 1.00 0.00 C ATOM 187 C PHE A 12 -10.726 10.322 3.248 1.00 0.00 C ATOM 188 O PHE A 12 -11.878 10.562 3.613 1.00 0.00 O ATOM 189 CB PHE A 12 -8.749 8.754 3.382 1.00 0.00 C ATOM 190 CG PHE A 12 -8.192 7.351 3.294 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.428 6.551 2.182 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.420 6.838 4.324 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.908 5.275 2.104 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.898 5.561 4.249 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.143 4.778 3.138 1.00 0.00 C ATOM 0 H PHE A 12 -9.816 8.558 1.052 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.796 8.254 3.796 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.203 9.391 2.686 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.562 9.142 4.383 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.026 6.933 1.368 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.224 7.444 5.196 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.100 4.666 1.233 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.298 5.175 5.060 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.737 3.779 3.079 1.00 0.00 H new ATOM 205 N MET A 13 -9.835 11.282 2.977 1.00 0.00 N ATOM 206 CA MET A 13 -10.162 12.702 3.090 1.00 0.00 C ATOM 207 C MET A 13 -9.163 13.546 2.297 1.00 0.00 C ATOM 208 O MET A 13 -9.552 14.367 1.464 1.00 0.00 O ATOM 209 CB MET A 13 -10.170 13.140 4.558 1.00 0.00 C ATOM 210 CG MET A 13 -11.283 14.119 4.894 1.00 0.00 C ATOM 211 SD MET A 13 -10.838 15.243 6.233 1.00 0.00 S ATOM 212 CE MET A 13 -10.555 16.759 5.322 1.00 0.00 C ATOM 0 H MET A 13 -8.878 11.097 2.677 1.00 0.00 H new ATOM 0 HA MET A 13 -11.159 12.855 2.676 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.269 12.258 5.191 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.210 13.598 4.797 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.532 14.699 4.005 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.178 13.564 5.173 1.00 0.00 H new ATOM 0 HE1 MET A 13 -10.202 17.533 6.004 1.00 0.00 H new ATOM 0 HE2 MET A 13 -9.805 16.585 4.551 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.486 17.083 4.856 1.00 0.00 H new ATOM 222 N ARG A 14 -7.874 13.329 2.567 1.00 0.00 N ATOM 223 CA ARG A 14 -6.799 14.054 1.891 1.00 0.00 C ATOM 224 C ARG A 14 -5.843 13.083 1.203 1.00 0.00 C ATOM 225 O ARG A 14 -6.031 11.870 1.265 1.00 0.00 O ATOM 226 CB ARG A 14 -6.030 14.912 2.899 1.00 0.00 C ATOM 227 CG ARG A 14 -6.826 16.095 3.428 1.00 0.00 C ATOM 228 CD ARG A 14 -6.654 16.253 4.931 1.00 0.00 C ATOM 229 NE ARG A 14 -5.719 17.325 5.269 1.00 0.00 N ATOM 230 CZ ARG A 14 -5.559 17.819 6.499 1.00 0.00 C ATOM 231 NH1 ARG A 14 -6.271 17.341 7.517 1.00 0.00 N ATOM 232 NH2 ARG A 14 -4.682 18.794 6.713 1.00 0.00 N ATOM 0 H ARG A 14 -7.549 12.650 3.256 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.244 14.700 1.134 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.726 14.286 3.738 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.118 15.280 2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.503 17.007 2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.882 15.959 3.193 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.622 16.461 5.386 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.297 15.314 5.355 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.153 17.720 4.518 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.945 16.592 7.361 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.143 17.724 8.454 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.132 19.164 5.938 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.559 19.172 7.652 1.00 0.00 H new ATOM 246 N SER A 15 -4.816 13.623 0.547 1.00 0.00 N ATOM 247 CA SER A 15 -3.832 12.798 -0.150 1.00 0.00 C ATOM 248 C SER A 15 -2.922 12.068 0.839 1.00 0.00 C ATOM 249 O SER A 15 -2.653 10.877 0.678 1.00 0.00 O ATOM 250 CB SER A 15 -2.994 13.657 -1.101 1.00 0.00 C ATOM 251 OG SER A 15 -2.510 14.821 -0.452 1.00 0.00 O ATOM 0 H SER A 15 -4.645 14.627 0.484 1.00 0.00 H new ATOM 0 HA SER A 15 -4.373 12.050 -0.730 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.155 13.073 -1.478 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.597 13.943 -1.963 1.00 0.00 H new ATOM 0 HG SER A 15 -1.977 15.349 -1.082 1.00 0.00 H new ATOM 257 N ASP A 16 -2.455 12.788 1.861 1.00 0.00 N ATOM 258 CA ASP A 16 -1.577 12.207 2.878 1.00 0.00 C ATOM 259 C ASP A 16 -2.296 11.124 3.687 1.00 0.00 C ATOM 260 O ASP A 16 -1.668 10.161 4.133 1.00 0.00 O ATOM 261 CB ASP A 16 -1.041 13.294 3.816 1.00 0.00 C ATOM 262 CG ASP A 16 -2.144 14.037 4.551 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.844 14.853 3.911 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.308 13.804 5.768 1.00 0.00 O ATOM 0 H ASP A 16 -2.670 13.774 2.006 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.739 11.742 2.359 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.369 12.840 4.544 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.452 14.007 3.239 1.00 0.00 H new ATOM 269 N HIS A 17 -3.613 11.284 3.866 1.00 0.00 N ATOM 270 CA HIS A 17 -4.417 10.312 4.612 1.00 0.00 C ATOM 271 C HIS A 17 -4.217 8.900 4.058 1.00 0.00 C ATOM 272 O HIS A 17 -4.226 7.922 4.807 1.00 0.00 O ATOM 273 CB HIS A 17 -5.900 10.687 4.553 1.00 0.00 C ATOM 274 CG HIS A 17 -6.283 11.786 5.497 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.568 11.963 5.961 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.543 12.770 6.062 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.603 13.006 6.771 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.386 13.512 6.849 1.00 0.00 N ATOM 0 H HIS A 17 -4.143 12.077 3.504 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.087 10.329 5.651 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.148 10.991 3.536 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.498 9.804 4.777 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.486 12.939 5.919 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.478 13.381 7.282 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.116 14.324 7.405 1.00 0.00 H new ATOM 287 N LEU A 18 -4.022 8.810 2.741 1.00 0.00 N ATOM 288 CA LEU A 18 -3.802 7.530 2.076 1.00 0.00 C ATOM 289 C LEU A 18 -2.315 7.242 1.968 1.00 0.00 C ATOM 290 O LEU A 18 -1.884 6.123 2.198 1.00 0.00 O ATOM 291 CB LEU A 18 -4.388 7.534 0.671 1.00 0.00 C ATOM 292 CG LEU A 18 -5.894 7.744 0.564 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.308 9.067 1.182 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.304 7.691 -0.890 1.00 0.00 C ATOM 0 H LEU A 18 -4.013 9.614 2.114 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.295 6.763 2.674 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.893 8.317 0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.141 6.585 0.195 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.398 6.950 1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.387 9.189 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.029 9.080 2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.805 9.884 0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.381 7.841 -0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.786 8.475 -1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.041 6.719 -1.307 1.00 0.00 H new ATOM 306 N SER A 19 -1.543 8.265 1.593 1.00 0.00 N ATOM 307 CA SER A 19 -0.088 8.138 1.433 1.00 0.00 C ATOM 308 C SER A 19 0.539 7.295 2.550 1.00 0.00 C ATOM 309 O SER A 19 1.469 6.525 2.301 1.00 0.00 O ATOM 310 CB SER A 19 0.561 9.528 1.389 1.00 0.00 C ATOM 311 OG SER A 19 1.975 9.432 1.321 1.00 0.00 O ATOM 0 H SER A 19 -1.903 9.198 1.393 1.00 0.00 H new ATOM 0 HA SER A 19 0.097 7.622 0.491 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.189 10.079 0.525 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.274 10.094 2.275 1.00 0.00 H new ATOM 0 HG SER A 19 2.363 10.331 1.293 1.00 0.00 H new ATOM 317 N LYS A 20 0.020 7.430 3.769 1.00 0.00 N ATOM 318 CA LYS A 20 0.523 6.662 4.905 1.00 0.00 C ATOM 319 C LYS A 20 -0.144 5.284 4.967 1.00 0.00 C ATOM 320 O LYS A 20 0.472 4.310 5.401 1.00 0.00 O ATOM 321 CB LYS A 20 0.280 7.423 6.214 1.00 0.00 C ATOM 322 CG LYS A 20 0.958 6.799 7.426 1.00 0.00 C ATOM 323 CD LYS A 20 2.475 6.882 7.329 1.00 0.00 C ATOM 324 CE LYS A 20 2.987 8.260 7.723 1.00 0.00 C ATOM 325 NZ LYS A 20 4.400 8.215 8.192 1.00 0.00 N ATOM 0 H LYS A 20 -0.747 8.063 3.995 1.00 0.00 H new ATOM 0 HA LYS A 20 1.596 6.522 4.772 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.635 8.447 6.099 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.793 7.476 6.398 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.623 7.306 8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.656 5.755 7.515 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.923 6.128 7.976 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.788 6.655 6.310 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.909 8.934 6.870 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.356 8.670 8.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.711 9.173 8.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.471 7.592 9.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.007 7.848 7.431 1.00 0.00 H new ATOM 339 N HIS A 21 -1.403 5.211 4.519 1.00 0.00 N ATOM 340 CA HIS A 21 -2.154 3.957 4.516 1.00 0.00 C ATOM 341 C HIS A 21 -1.777 3.072 3.318 1.00 0.00 C ATOM 342 O HIS A 21 -1.890 1.856 3.395 1.00 0.00 O ATOM 343 CB HIS A 21 -3.665 4.251 4.532 1.00 0.00 C ATOM 344 CG HIS A 21 -4.520 3.204 3.879 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.429 2.416 4.550 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.614 2.852 2.574 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.037 1.630 3.647 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.579 1.859 2.430 1.00 0.00 N ATOM 0 H HIS A 21 -1.921 6.010 4.154 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.893 3.402 5.417 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.987 4.368 5.567 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.840 5.205 4.034 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.608 2.428 5.554 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -4.031 3.276 1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.801 0.905 3.885 1.00 0.00 H new ATOM 356 N ILE A 22 -1.339 3.674 2.212 1.00 0.00 N ATOM 357 CA ILE A 22 -0.962 2.898 1.024 1.00 0.00 C ATOM 358 C ILE A 22 0.271 2.047 1.280 1.00 0.00 C ATOM 359 O ILE A 22 0.294 0.873 0.933 1.00 0.00 O ATOM 360 CB ILE A 22 -0.725 3.770 -0.232 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.100 5.113 0.129 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.031 3.977 -0.990 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.218 5.375 -0.568 1.00 0.00 C ATOM 0 H ILE A 22 -1.236 4.684 2.111 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.818 2.254 0.823 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.023 3.240 -0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.800 5.910 -0.124 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.054 5.154 1.207 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.847 4.592 -1.871 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.429 3.011 -1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.752 4.476 -0.343 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.604 6.348 -0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.934 4.600 -0.296 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.067 5.366 -1.647 1.00 0.00 H new ATOM 375 N THR A 23 1.292 2.635 1.882 1.00 0.00 N ATOM 376 CA THR A 23 2.528 1.906 2.173 1.00 0.00 C ATOM 377 C THR A 23 2.281 0.655 3.032 1.00 0.00 C ATOM 378 O THR A 23 3.103 -0.260 3.046 1.00 0.00 O ATOM 379 CB THR A 23 3.544 2.833 2.851 1.00 0.00 C ATOM 380 OG1 THR A 23 3.775 3.990 2.062 1.00 0.00 O ATOM 381 CG2 THR A 23 4.886 2.177 3.105 1.00 0.00 C ATOM 0 H THR A 23 1.295 3.611 2.180 1.00 0.00 H new ATOM 0 HA THR A 23 2.934 1.563 1.221 1.00 0.00 H new ATOM 0 HB THR A 23 3.098 3.090 3.812 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.425 4.569 2.513 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.555 2.891 3.586 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.751 1.312 3.754 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.319 1.856 2.158 1.00 0.00 H new ATOM 389 N LEU A 24 1.149 0.610 3.733 1.00 0.00 N ATOM 390 CA LEU A 24 0.803 -0.546 4.564 1.00 0.00 C ATOM 391 C LEU A 24 -0.293 -1.378 3.898 1.00 0.00 C ATOM 392 O LEU A 24 -0.250 -2.608 3.924 1.00 0.00 O ATOM 393 CB LEU A 24 0.332 -0.097 5.946 1.00 0.00 C ATOM 394 CG LEU A 24 -0.814 0.907 5.911 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.160 0.215 6.081 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.622 1.986 6.963 1.00 0.00 C ATOM 0 H LEU A 24 0.456 1.358 3.743 1.00 0.00 H new ATOM 0 HA LEU A 24 1.699 -1.157 4.675 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.018 -0.972 6.514 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.173 0.345 6.480 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.808 1.384 4.931 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.957 0.958 6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.304 -0.504 5.274 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.183 -0.305 7.039 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.453 2.690 6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.588 1.528 7.952 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.312 2.515 6.775 1.00 0.00 H new ATOM 408 N HIS A 25 -1.282 -0.693 3.314 1.00 0.00 N ATOM 409 CA HIS A 25 -2.399 -1.356 2.655 1.00 0.00 C ATOM 410 C HIS A 25 -1.990 -1.930 1.303 1.00 0.00 C ATOM 411 O HIS A 25 -2.503 -2.974 0.895 1.00 0.00 O ATOM 412 CB HIS A 25 -3.596 -0.391 2.523 1.00 0.00 C ATOM 413 CG HIS A 25 -4.025 -0.096 1.114 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.836 1.018 0.357 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.762 -0.961 0.339 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.448 0.840 -0.873 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.993 -0.362 -0.836 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.326 0.326 3.288 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.709 -2.197 3.276 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.444 -0.812 3.064 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.341 0.549 3.013 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.095 -1.947 0.627 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.474 1.541 -1.694 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.521 -0.780 -1.602 1.00 0.00 H new ATOM 425 N GLU A 26 -1.047 -1.276 0.618 1.00 0.00 N ATOM 426 CA GLU A 26 -0.579 -1.782 -0.663 1.00 0.00 C ATOM 427 C GLU A 26 0.472 -2.871 -0.437 1.00 0.00 C ATOM 428 O GLU A 26 0.833 -3.593 -1.368 1.00 0.00 O ATOM 429 CB GLU A 26 -0.041 -0.647 -1.546 1.00 0.00 C ATOM 430 CG GLU A 26 1.439 -0.343 -1.372 1.00 0.00 C ATOM 431 CD GLU A 26 1.828 1.001 -1.959 1.00 0.00 C ATOM 432 OE1 GLU A 26 1.675 1.181 -3.186 1.00 0.00 O ATOM 433 OE2 GLU A 26 2.283 1.875 -1.192 1.00 0.00 O ATOM 0 H GLU A 26 -0.603 -0.411 0.927 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.421 -2.224 -1.196 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.224 -0.901 -2.590 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.610 0.258 -1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.688 -0.358 -0.311 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.026 -1.128 -1.848 1.00 0.00 H new