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 56:sc= -2.73 USER MOD Set 1.2: A 8 CYS SG : rot -76:sc= -2.32! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.4! C(o=-28!,f=-27!) USER MOD Set 1.4: A 25 HIS : no HE2:sc= -11.4! C(o=-28!,f=-26!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -128:sc= -0.226 (180deg=-2.42) USER MOD Single : A 15 SER OG : rot 63:sc= 1.61 USER MOD Single : A 17 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-2.2!) 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 -10.222 11.270 -2.540 1.00 0.00 N ATOM 45 CA PHE A 3 -8.884 10.710 -2.700 1.00 0.00 C ATOM 46 C PHE A 3 -8.883 9.220 -2.373 1.00 0.00 C ATOM 47 O PHE A 3 -9.083 8.827 -1.221 1.00 0.00 O ATOM 48 CB PHE A 3 -7.882 11.453 -1.807 1.00 0.00 C ATOM 49 CG PHE A 3 -6.506 11.562 -2.407 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.168 12.635 -3.213 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.550 10.590 -2.161 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.905 12.735 -3.764 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.285 10.682 -2.707 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.962 11.756 -3.511 1.00 0.00 C ATOM 0 HA PHE A 3 -8.582 10.835 -3.740 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.261 12.455 -1.605 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.812 10.939 -0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.900 13.403 -3.414 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.798 9.747 -1.533 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.654 13.577 -4.392 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.551 9.916 -2.505 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.975 11.832 -3.942 1.00 0.00 H new ATOM 64 N ALA A 4 -8.658 8.394 -3.397 1.00 0.00 N ATOM 65 CA ALA A 4 -8.631 6.950 -3.232 1.00 0.00 C ATOM 66 C ALA A 4 -7.262 6.380 -3.595 1.00 0.00 C ATOM 67 O ALA A 4 -6.615 6.847 -4.535 1.00 0.00 O ATOM 68 CB ALA A 4 -9.723 6.298 -4.069 1.00 0.00 C ATOM 0 H ALA A 4 -8.492 8.709 -4.353 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.819 6.726 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.689 5.217 -3.934 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.696 6.672 -3.752 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.567 6.537 -5.121 1.00 0.00 H new ATOM 74 N CYS A 5 -6.824 5.372 -2.838 1.00 0.00 N ATOM 75 CA CYS A 5 -5.528 4.737 -3.070 1.00 0.00 C ATOM 76 C CYS A 5 -5.453 4.121 -4.464 1.00 0.00 C ATOM 77 O CYS A 5 -6.467 3.702 -5.025 1.00 0.00 O ATOM 78 CB CYS A 5 -5.272 3.649 -2.022 1.00 0.00 C ATOM 79 SG CYS A 5 -5.458 4.200 -0.312 1.00 0.00 S ATOM 0 H CYS A 5 -7.350 4.978 -2.058 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.765 5.511 -2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.958 2.821 -2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.262 3.261 -2.158 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.640 4.717 -0.149 1.00 0.00 H new ATOM 85 N PRO A 6 -4.238 4.040 -5.037 1.00 0.00 N ATOM 86 CA PRO A 6 -4.025 3.450 -6.364 1.00 0.00 C ATOM 87 C PRO A 6 -4.347 1.953 -6.386 1.00 0.00 C ATOM 88 O PRO A 6 -4.512 1.362 -7.454 1.00 0.00 O ATOM 89 CB PRO A 6 -2.530 3.677 -6.636 1.00 0.00 C ATOM 90 CG PRO A 6 -2.090 4.687 -5.630 1.00 0.00 C ATOM 91 CD PRO A 6 -2.975 4.495 -4.436 1.00 0.00 C ATOM 0 HA PRO A 6 -4.675 3.900 -7.114 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.967 2.749 -6.533 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.366 4.038 -7.652 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.042 4.544 -5.366 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.183 5.698 -6.026 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.567 3.758 -3.745 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.104 5.421 -3.875 1.00 0.00 H new ATOM 99 N GLU A 7 -4.434 1.347 -5.195 1.00 0.00 N ATOM 100 CA GLU A 7 -4.734 -0.078 -5.072 1.00 0.00 C ATOM 101 C GLU A 7 -6.193 -0.312 -4.672 1.00 0.00 C ATOM 102 O GLU A 7 -6.917 -1.027 -5.367 1.00 0.00 O ATOM 103 CB GLU A 7 -3.801 -0.762 -4.056 1.00 0.00 C ATOM 104 CG GLU A 7 -2.797 0.166 -3.375 1.00 0.00 C ATOM 105 CD GLU A 7 -1.657 0.587 -4.287 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.159 -0.262 -5.057 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.258 1.768 -4.227 1.00 0.00 O ATOM 0 H GLU A 7 -4.300 1.825 -4.304 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.568 -0.521 -6.054 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.411 -1.238 -3.289 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.253 -1.555 -4.565 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.317 1.056 -3.020 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.386 -0.334 -2.498 1.00 0.00 H new ATOM 114 N CYS A 8 -6.621 0.279 -3.550 1.00 0.00 N ATOM 115 CA CYS A 8 -7.998 0.104 -3.079 1.00 0.00 C ATOM 116 C CYS A 8 -8.902 1.262 -3.462 1.00 0.00 C ATOM 117 O CYS A 8 -8.452 2.354 -3.810 1.00 0.00 O ATOM 118 CB CYS A 8 -8.056 -0.104 -1.563 1.00 0.00 C ATOM 119 SG CYS A 8 -7.615 1.347 -0.574 1.00 0.00 S ATOM 0 H CYS A 8 -6.042 0.875 -2.959 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.366 -0.792 -3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.065 -0.416 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.387 -0.923 -1.298 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.325 1.508 -0.591 1.00 0.00 H new ATOM 125 N PRO A 9 -10.211 1.002 -3.390 1.00 0.00 N ATOM 126 CA PRO A 9 -11.256 1.970 -3.714 1.00 0.00 C ATOM 127 C PRO A 9 -11.632 2.880 -2.536 1.00 0.00 C ATOM 128 O PRO A 9 -12.466 3.776 -2.685 1.00 0.00 O ATOM 129 CB PRO A 9 -12.429 1.063 -4.079 1.00 0.00 C ATOM 130 CG PRO A 9 -12.252 -0.150 -3.221 1.00 0.00 C ATOM 131 CD PRO A 9 -10.769 -0.297 -2.978 1.00 0.00 C ATOM 0 HA PRO A 9 -10.945 2.663 -4.496 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.383 1.551 -3.882 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.415 0.805 -5.138 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.789 -0.040 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.653 -1.035 -3.715 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.555 -0.509 -1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.348 -1.116 -3.562 1.00 0.00 H new ATOM 139 N LYS A 10 -11.028 2.640 -1.366 1.00 0.00 N ATOM 140 CA LYS A 10 -11.313 3.427 -0.169 1.00 0.00 C ATOM 141 C LYS A 10 -11.103 4.920 -0.404 1.00 0.00 C ATOM 142 O LYS A 10 -10.068 5.342 -0.922 1.00 0.00 O ATOM 143 CB LYS A 10 -10.437 2.964 0.999 1.00 0.00 C ATOM 144 CG LYS A 10 -11.187 2.140 2.034 1.00 0.00 C ATOM 145 CD LYS A 10 -12.080 3.014 2.903 1.00 0.00 C ATOM 146 CE LYS A 10 -13.554 2.768 2.615 1.00 0.00 C ATOM 147 NZ LYS A 10 -14.069 1.562 3.323 1.00 0.00 N ATOM 0 H LYS A 10 -10.337 1.903 -1.227 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.363 3.268 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.608 2.374 0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.005 3.838 1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.793 1.386 1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.474 1.608 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.875 2.813 3.954 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.844 4.064 2.728 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.133 3.641 2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.698 2.647 1.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.076 1.432 3.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.535 0.724 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.956 1.687 4.349 1.00 0.00 H new ATOM 161 N ARG A 11 -12.096 5.707 0.001 1.00 0.00 N ATOM 162 CA ARG A 11 -12.044 7.161 -0.136 1.00 0.00 C ATOM 163 C ARG A 11 -11.716 7.805 1.208 1.00 0.00 C ATOM 164 O ARG A 11 -12.441 7.623 2.189 1.00 0.00 O ATOM 165 CB ARG A 11 -13.373 7.712 -0.673 1.00 0.00 C ATOM 166 CG ARG A 11 -14.607 7.133 0.002 1.00 0.00 C ATOM 167 CD ARG A 11 -15.213 6.002 -0.814 1.00 0.00 C ATOM 168 NE ARG A 11 -16.657 5.887 -0.612 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.565 6.636 -1.244 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.186 7.577 -2.106 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.858 6.445 -1.011 1.00 0.00 N ATOM 0 H ARG A 11 -12.953 5.359 0.430 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.259 7.406 -0.851 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.380 8.795 -0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.430 7.512 -1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.341 6.765 0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.349 7.919 0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.008 6.169 -1.871 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.734 5.062 -0.541 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.992 5.191 0.054 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.195 7.731 -2.289 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.887 8.144 -2.583 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -19.157 5.727 -0.350 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.553 7.016 -1.493 1.00 0.00 H new ATOM 185 N PHE A 12 -10.616 8.552 1.244 1.00 0.00 N ATOM 186 CA PHE A 12 -10.181 9.220 2.468 1.00 0.00 C ATOM 187 C PHE A 12 -10.554 10.705 2.432 1.00 0.00 C ATOM 188 O PHE A 12 -11.340 11.135 1.584 1.00 0.00 O ATOM 189 CB PHE A 12 -8.664 9.069 2.656 1.00 0.00 C ATOM 190 CG PHE A 12 -8.152 7.645 2.660 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.405 6.783 1.600 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.394 7.180 3.724 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.915 5.488 1.607 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.901 5.888 3.734 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.161 5.041 2.675 1.00 0.00 C ATOM 0 H PHE A 12 -10.009 8.710 0.440 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.689 8.749 3.309 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.159 9.617 1.860 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.382 9.542 3.597 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.991 7.127 0.761 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.186 7.836 4.556 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.122 4.828 0.778 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.312 5.541 4.571 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.776 4.032 2.681 1.00 0.00 H new ATOM 205 N MET A 13 -9.986 11.486 3.354 1.00 0.00 N ATOM 206 CA MET A 13 -10.258 12.921 3.426 1.00 0.00 C ATOM 207 C MET A 13 -9.117 13.735 2.811 1.00 0.00 C ATOM 208 O MET A 13 -9.358 14.745 2.146 1.00 0.00 O ATOM 209 CB MET A 13 -10.474 13.348 4.881 1.00 0.00 C ATOM 210 CG MET A 13 -11.692 12.709 5.530 1.00 0.00 C ATOM 211 SD MET A 13 -11.257 11.418 6.711 1.00 0.00 S ATOM 212 CE MET A 13 -11.670 9.948 5.774 1.00 0.00 C ATOM 0 H MET A 13 -9.334 11.147 4.061 1.00 0.00 H new ATOM 0 HA MET A 13 -11.165 13.117 2.854 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.588 13.092 5.461 1.00 0.00 H new ATOM 0 HB3 MET A 13 -10.579 14.432 4.921 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.273 13.479 6.038 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.331 12.286 4.755 1.00 0.00 H new ATOM 0 HE1 MET A 13 -12.322 9.309 6.369 1.00 0.00 H new ATOM 0 HE2 MET A 13 -12.182 10.234 4.855 1.00 0.00 H new ATOM 0 HE3 MET A 13 -10.757 9.406 5.527 1.00 0.00 H new ATOM 222 N ARG A 14 -7.876 13.297 3.043 1.00 0.00 N ATOM 223 CA ARG A 14 -6.699 13.992 2.519 1.00 0.00 C ATOM 224 C ARG A 14 -5.754 13.025 1.813 1.00 0.00 C ATOM 225 O ARG A 14 -5.740 11.832 2.111 1.00 0.00 O ATOM 226 CB ARG A 14 -5.951 14.697 3.655 1.00 0.00 C ATOM 227 CG ARG A 14 -6.776 15.755 4.371 1.00 0.00 C ATOM 228 CD ARG A 14 -6.270 15.993 5.786 1.00 0.00 C ATOM 229 NE ARG A 14 -5.448 17.200 5.880 1.00 0.00 N ATOM 230 CZ ARG A 14 -5.936 18.429 6.074 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.247 18.628 6.189 1.00 0.00 N ATOM 232 NH2 ARG A 14 -5.106 19.464 6.151 1.00 0.00 N ATOM 0 H ARG A 14 -7.662 12.464 3.591 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.045 14.730 1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.625 13.951 4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.052 15.163 3.251 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.740 16.688 3.809 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.820 15.443 4.404 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.119 16.079 6.465 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.687 15.132 6.112 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.437 17.097 5.792 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.890 17.838 6.129 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.609 19.570 6.337 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.100 19.319 6.062 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.475 20.403 6.299 1.00 0.00 H new ATOM 246 N SER A 15 -4.955 13.553 0.883 1.00 0.00 N ATOM 247 CA SER A 15 -3.992 12.739 0.139 1.00 0.00 C ATOM 248 C SER A 15 -3.031 12.025 1.091 1.00 0.00 C ATOM 249 O SER A 15 -2.733 10.843 0.908 1.00 0.00 O ATOM 250 CB SER A 15 -3.205 13.613 -0.842 1.00 0.00 C ATOM 251 OG SER A 15 -2.176 12.875 -1.479 1.00 0.00 O ATOM 0 H SER A 15 -4.956 14.540 0.627 1.00 0.00 H new ATOM 0 HA SER A 15 -4.545 11.985 -0.421 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.882 14.020 -1.593 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.772 14.460 -0.311 1.00 0.00 H new ATOM 0 HG SER A 15 -2.572 12.157 -2.015 1.00 0.00 H new ATOM 257 N ASP A 16 -2.555 12.750 2.108 1.00 0.00 N ATOM 258 CA ASP A 16 -1.633 12.185 3.096 1.00 0.00 C ATOM 259 C ASP A 16 -2.271 11.014 3.846 1.00 0.00 C ATOM 260 O ASP A 16 -1.588 10.047 4.188 1.00 0.00 O ATOM 261 CB ASP A 16 -1.164 13.257 4.091 1.00 0.00 C ATOM 262 CG ASP A 16 -2.281 14.186 4.539 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.558 15.172 3.824 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.876 13.928 5.606 1.00 0.00 O ATOM 0 H ASP A 16 -2.793 13.729 2.268 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.765 11.812 2.553 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.733 12.769 4.965 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.371 13.847 3.632 1.00 0.00 H new ATOM 269 N HIS A 17 -3.588 11.097 4.082 1.00 0.00 N ATOM 270 CA HIS A 17 -4.315 10.027 4.771 1.00 0.00 C ATOM 271 C HIS A 17 -4.099 8.689 4.060 1.00 0.00 C ATOM 272 O HIS A 17 -4.091 7.633 4.695 1.00 0.00 O ATOM 273 CB HIS A 17 -5.815 10.341 4.834 1.00 0.00 C ATOM 274 CG HIS A 17 -6.178 11.411 5.819 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.481 11.693 6.176 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.405 12.272 6.522 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.491 12.680 7.054 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.245 13.049 7.281 1.00 0.00 N ATOM 0 H HIS A 17 -4.167 11.890 3.807 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.927 9.958 5.787 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.153 10.645 3.843 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.355 9.429 5.089 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.327 12.336 6.491 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.370 13.112 7.509 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.953 13.791 7.917 1.00 0.00 H new ATOM 287 N LEU A 18 -3.911 8.751 2.739 1.00 0.00 N ATOM 288 CA LEU A 18 -3.677 7.562 1.932 1.00 0.00 C ATOM 289 C LEU A 18 -2.195 7.281 1.827 1.00 0.00 C ATOM 290 O LEU A 18 -1.759 6.175 2.080 1.00 0.00 O ATOM 291 CB LEU A 18 -4.224 7.744 0.526 1.00 0.00 C ATOM 292 CG LEU A 18 -5.718 7.994 0.431 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.044 9.431 0.798 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.195 7.679 -0.969 1.00 0.00 C ATOM 0 H LEU A 18 -3.917 9.621 2.207 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.186 6.731 2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.703 8.580 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.985 6.854 -0.056 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.234 7.343 1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.120 9.590 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.717 9.629 1.819 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.529 10.107 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.268 7.859 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.674 8.317 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.987 6.634 -1.198 1.00 0.00 H new ATOM 306 N SER A 19 -1.433 8.298 1.432 1.00 0.00 N ATOM 307 CA SER A 19 0.016 8.169 1.273 1.00 0.00 C ATOM 308 C SER A 19 0.639 7.325 2.392 1.00 0.00 C ATOM 309 O SER A 19 1.527 6.508 2.138 1.00 0.00 O ATOM 310 CB SER A 19 0.672 9.554 1.221 1.00 0.00 C ATOM 311 OG SER A 19 2.084 9.454 1.150 1.00 0.00 O ATOM 0 H SER A 19 -1.796 9.226 1.215 1.00 0.00 H new ATOM 0 HA SER A 19 0.199 7.652 0.331 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.300 10.102 0.355 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.390 10.125 2.105 1.00 0.00 H new ATOM 0 HG SER A 19 2.474 10.352 1.117 1.00 0.00 H new ATOM 317 N LYS A 20 0.157 7.511 3.620 1.00 0.00 N ATOM 318 CA LYS A 20 0.653 6.748 4.763 1.00 0.00 C ATOM 319 C LYS A 20 -0.042 5.386 4.847 1.00 0.00 C ATOM 320 O LYS A 20 0.559 4.402 5.281 1.00 0.00 O ATOM 321 CB LYS A 20 0.430 7.528 6.062 1.00 0.00 C ATOM 322 CG LYS A 20 1.334 7.087 7.202 1.00 0.00 C ATOM 323 CD LYS A 20 0.827 7.592 8.545 1.00 0.00 C ATOM 324 CE LYS A 20 1.849 7.366 9.648 1.00 0.00 C ATOM 325 NZ LYS A 20 1.704 6.024 10.279 1.00 0.00 N ATOM 0 H LYS A 20 -0.576 8.183 3.848 1.00 0.00 H new ATOM 0 HA LYS A 20 1.722 6.586 4.626 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.592 8.589 5.871 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.610 7.415 6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.393 5.999 7.220 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.344 7.458 7.031 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.598 8.655 8.472 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.103 7.083 8.799 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.854 7.466 9.237 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.737 8.138 10.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.420 5.912 11.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.755 5.936 10.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.836 5.286 9.559 1.00 0.00 H new ATOM 339 N HIS A 21 -1.310 5.341 4.425 1.00 0.00 N ATOM 340 CA HIS A 21 -2.097 4.107 4.448 1.00 0.00 C ATOM 341 C HIS A 21 -1.745 3.184 3.271 1.00 0.00 C ATOM 342 O HIS A 21 -1.836 1.973 3.396 1.00 0.00 O ATOM 343 CB HIS A 21 -3.599 4.446 4.455 1.00 0.00 C ATOM 344 CG HIS A 21 -4.481 3.426 3.790 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.483 2.732 4.432 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.510 3.013 2.501 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.078 1.937 3.527 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.525 2.073 2.336 1.00 0.00 N ATOM 0 H HIS A 21 -1.814 6.150 4.062 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.852 3.564 5.361 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.924 4.568 5.488 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.742 5.407 3.960 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.729 2.808 5.419 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.848 3.359 1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.901 1.273 3.745 1.00 0.00 H new ATOM 356 N ILE A 22 -1.357 3.751 2.127 1.00 0.00 N ATOM 357 CA ILE A 22 -1.015 2.938 0.951 1.00 0.00 C ATOM 358 C ILE A 22 0.207 2.069 1.201 1.00 0.00 C ATOM 359 O ILE A 22 0.205 0.889 0.868 1.00 0.00 O ATOM 360 CB ILE A 22 -0.788 3.773 -0.336 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.183 5.140 -0.024 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.093 3.933 -1.103 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.121 5.403 -0.748 1.00 0.00 C ATOM 0 H ILE A 22 -1.271 4.758 1.987 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.888 2.306 0.787 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.075 3.231 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.901 5.916 -0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.015 5.218 1.050 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.916 4.521 -2.003 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.475 2.950 -1.381 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.824 4.442 -0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.493 6.392 -0.479 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.854 4.649 -0.462 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.955 5.358 -1.824 1.00 0.00 H new ATOM 375 N THR A 23 1.243 2.648 1.785 1.00 0.00 N ATOM 376 CA THR A 23 2.465 1.902 2.073 1.00 0.00 C ATOM 377 C THR A 23 2.196 0.688 2.974 1.00 0.00 C ATOM 378 O THR A 23 2.953 -0.282 2.945 1.00 0.00 O ATOM 379 CB THR A 23 3.514 2.820 2.711 1.00 0.00 C ATOM 380 OG1 THR A 23 3.759 3.949 1.888 1.00 0.00 O ATOM 381 CG2 THR A 23 4.844 2.138 2.958 1.00 0.00 C ATOM 0 H THR A 23 1.266 3.627 2.069 1.00 0.00 H new ATOM 0 HA THR A 23 2.851 1.527 1.125 1.00 0.00 H new ATOM 0 HB THR A 23 3.091 3.112 3.672 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.430 4.524 2.312 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.538 2.846 3.411 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.700 1.292 3.630 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.253 1.784 2.012 1.00 0.00 H new ATOM 389 N LEU A 24 1.117 0.739 3.759 1.00 0.00 N ATOM 390 CA LEU A 24 0.756 -0.368 4.651 1.00 0.00 C ATOM 391 C LEU A 24 -0.381 -1.201 4.060 1.00 0.00 C ATOM 392 O LEU A 24 -0.360 -2.429 4.136 1.00 0.00 O ATOM 393 CB LEU A 24 0.346 0.158 6.028 1.00 0.00 C ATOM 394 CG LEU A 24 -0.770 1.198 5.999 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.132 0.547 6.198 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.533 2.280 7.039 1.00 0.00 C ATOM 0 H LEU A 24 0.478 1.533 3.796 1.00 0.00 H new ATOM 0 HA LEU A 24 1.635 -1.003 4.760 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.027 -0.683 6.644 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.220 0.594 6.512 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.762 1.666 5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.908 1.312 6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.309 -0.176 5.402 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.155 0.039 7.162 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.343 3.008 6.997 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.501 1.830 8.031 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.415 2.779 6.836 1.00 0.00 H new ATOM 408 N HIS A 25 -1.372 -0.526 3.466 1.00 0.00 N ATOM 409 CA HIS A 25 -2.508 -1.208 2.860 1.00 0.00 C ATOM 410 C HIS A 25 -2.068 -1.951 1.599 1.00 0.00 C ATOM 411 O HIS A 25 -2.634 -2.991 1.257 1.00 0.00 O ATOM 412 CB HIS A 25 -3.656 -0.212 2.584 1.00 0.00 C ATOM 413 CG HIS A 25 -4.028 -0.029 1.141 1.00 0.00 C ATOM 414 ND1 HIS A 25 -4.700 -0.971 0.396 1.00 0.00 N ATOM 415 CD2 HIS A 25 -3.859 1.043 0.323 1.00 0.00 C ATOM 416 CE1 HIS A 25 -4.916 -0.453 -0.819 1.00 0.00 C ATOM 417 NE2 HIS A 25 -4.421 0.767 -0.911 1.00 0.00 N ATOM 0 H HIS A 25 -1.405 0.491 3.395 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.893 -1.952 3.558 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.540 -0.545 3.128 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.376 0.759 2.994 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -4.983 -1.898 0.713 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -3.364 1.964 0.593 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.428 -0.966 -1.619 1.00 0.00 H new ATOM 425 N GLU A 26 -1.025 -1.439 0.939 1.00 0.00 N ATOM 426 CA GLU A 26 -0.483 -2.090 -0.246 1.00 0.00 C ATOM 427 C GLU A 26 0.576 -3.113 0.172 1.00 0.00 C ATOM 428 O GLU A 26 0.842 -4.074 -0.551 1.00 0.00 O ATOM 429 CB GLU A 26 0.118 -1.058 -1.210 1.00 0.00 C ATOM 430 CG GLU A 26 0.697 -1.657 -2.488 1.00 0.00 C ATOM 431 CD GLU A 26 -0.154 -2.774 -3.074 1.00 0.00 C ATOM 432 OE1 GLU A 26 -1.388 -2.604 -3.162 1.00 0.00 O ATOM 433 OE2 GLU A 26 0.418 -3.819 -3.448 1.00 0.00 O ATOM 0 H GLU A 26 -0.545 -0.580 1.207 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.292 -2.603 -0.767 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.653 -0.336 -1.478 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.904 -0.508 -0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.809 -0.868 -3.232 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.695 -2.042 -2.280 1.00 0.00 H new