USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 232 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 Single : A 1 PHE N :NH3+ -150:sc= 1.44 (180deg=0.466) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= -2.09! USER MOD Single : A 19 THR OG1 : rot -140:sc= -0.839 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.637 3.457 -0.704 1.00 0.00 N ATOM 2 CA PHE A 1 -9.803 2.652 -0.237 1.00 0.00 C ATOM 3 C PHE A 1 -9.319 1.379 0.465 1.00 0.00 C ATOM 4 O PHE A 1 -8.201 1.305 0.935 1.00 0.00 O ATOM 5 CB PHE A 1 -10.579 2.302 -1.507 1.00 0.00 C ATOM 6 CG PHE A 1 -9.667 1.580 -2.470 1.00 0.00 C ATOM 7 CD1 PHE A 1 -9.508 0.192 -2.376 1.00 0.00 C ATOM 8 CD2 PHE A 1 -8.982 2.298 -3.458 1.00 0.00 C ATOM 9 CE1 PHE A 1 -8.664 -0.477 -3.270 1.00 0.00 C ATOM 10 CE2 PHE A 1 -8.138 1.628 -4.353 1.00 0.00 C ATOM 11 CZ PHE A 1 -7.979 0.241 -4.258 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.888 4.466 -0.701 1.00 0.00 H new ATOM 0 H2 PHE A 1 -7.829 3.300 -0.068 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.379 3.167 -1.669 1.00 0.00 H new ATOM 0 HA PHE A 1 -10.419 3.195 0.479 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -11.436 1.675 -1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -10.969 3.209 -1.969 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -10.036 -0.362 -1.614 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -9.104 3.369 -3.530 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -8.541 -1.548 -3.198 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -7.610 2.181 -5.116 1.00 0.00 H new ATOM 0 HZ PHE A 1 -7.328 -0.276 -4.947 1.00 0.00 H new ATOM 23 N LYS A 2 -10.154 0.379 0.539 1.00 0.00 N ATOM 24 CA LYS A 2 -9.740 -0.887 1.210 1.00 0.00 C ATOM 25 C LYS A 2 -9.016 -1.800 0.217 1.00 0.00 C ATOM 26 O LYS A 2 -9.602 -2.301 -0.723 1.00 0.00 O ATOM 27 CB LYS A 2 -11.046 -1.532 1.679 1.00 0.00 C ATOM 28 CG LYS A 2 -11.251 -1.245 3.168 1.00 0.00 C ATOM 29 CD LYS A 2 -10.695 -2.407 3.992 1.00 0.00 C ATOM 30 CE LYS A 2 -11.741 -2.853 5.017 1.00 0.00 C ATOM 31 NZ LYS A 2 -12.317 -4.107 4.458 1.00 0.00 N ATOM 0 H LYS A 2 -11.103 0.383 0.165 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.053 -0.710 2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.885 -1.140 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.015 -2.608 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.749 -0.317 3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.311 -1.109 3.381 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.434 -3.239 3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.780 -2.102 4.500 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.288 -3.027 5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.509 -2.092 5.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.043 -4.474 5.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.747 -3.909 3.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.564 -4.815 4.345 1.00 0.00 H new ATOM 45 N CYS A 3 -7.746 -2.020 0.418 1.00 0.00 N ATOM 46 CA CYS A 3 -6.984 -2.900 -0.514 1.00 0.00 C ATOM 47 C CYS A 3 -6.910 -4.322 0.032 1.00 0.00 C ATOM 48 O CYS A 3 -7.721 -4.740 0.834 1.00 0.00 O ATOM 49 CB CYS A 3 -5.586 -2.293 -0.586 1.00 0.00 C ATOM 50 SG CYS A 3 -4.908 -2.546 -2.243 1.00 0.00 S ATOM 0 H CYS A 3 -7.202 -1.629 1.187 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.459 -2.958 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.627 -1.228 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.938 -2.755 0.159 1.00 0.00 H new ATOM 55 N ARG A 4 -5.943 -5.068 -0.410 1.00 0.00 N ATOM 56 CA ARG A 4 -5.807 -6.474 0.069 1.00 0.00 C ATOM 57 C ARG A 4 -4.350 -6.955 -0.043 1.00 0.00 C ATOM 58 O ARG A 4 -3.898 -7.761 0.746 1.00 0.00 O ATOM 59 CB ARG A 4 -6.737 -7.280 -0.849 1.00 0.00 C ATOM 60 CG ARG A 4 -6.258 -8.730 -0.955 1.00 0.00 C ATOM 61 CD ARG A 4 -5.135 -8.816 -1.991 1.00 0.00 C ATOM 62 NE ARG A 4 -5.321 -10.137 -2.653 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.853 -11.219 -2.094 1.00 0.00 C ATOM 64 NH1 ARG A 4 -4.469 -11.195 -0.847 1.00 0.00 N ATOM 65 NH2 ARG A 4 -4.769 -12.324 -2.781 1.00 0.00 N ATOM 0 H ARG A 4 -5.238 -4.768 -1.083 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.072 -6.585 1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.755 -7.254 -0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.763 -6.826 -1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.902 -9.079 0.014 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.085 -9.378 -1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.200 -8.001 -2.712 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.156 -8.746 -1.518 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.814 -10.196 -3.544 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.535 -10.331 -0.310 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.103 -12.041 -0.410 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.069 -12.343 -3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.403 -13.170 -2.344 1.00 0.00 H new ATOM 79 N ARG A 5 -3.615 -6.486 -1.015 1.00 0.00 N ATOM 80 CA ARG A 5 -2.199 -6.946 -1.157 1.00 0.00 C ATOM 81 C ARG A 5 -1.253 -5.771 -1.424 1.00 0.00 C ATOM 82 O ARG A 5 -0.824 -5.552 -2.539 1.00 0.00 O ATOM 83 CB ARG A 5 -2.208 -7.892 -2.358 1.00 0.00 C ATOM 84 CG ARG A 5 -1.928 -9.320 -1.886 1.00 0.00 C ATOM 85 CD ARG A 5 -0.443 -9.463 -1.545 1.00 0.00 C ATOM 86 NE ARG A 5 -0.366 -10.655 -0.655 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.664 -11.838 -1.120 1.00 0.00 C ATOM 88 NH1 ARG A 5 -0.304 -12.172 -2.329 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.321 -12.685 -0.376 1.00 0.00 N ATOM 0 H ARG A 5 -3.928 -5.810 -1.712 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.846 -7.427 -0.245 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.173 -7.847 -2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.455 -7.583 -3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.537 -9.551 -1.012 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.204 -10.032 -2.664 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.157 -9.602 -2.444 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.065 -8.571 -1.045 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.080 -10.547 0.318 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.210 -11.509 -2.910 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.536 -13.096 -2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.602 -12.423 0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.554 -13.609 -0.739 1.00 0.00 H new ATOM 103 N TRP A 6 -0.911 -5.020 -0.412 1.00 0.00 N ATOM 104 CA TRP A 6 0.015 -3.880 -0.619 1.00 0.00 C ATOM 105 C TRP A 6 1.405 -4.395 -1.007 1.00 0.00 C ATOM 106 O TRP A 6 2.114 -4.960 -0.199 1.00 0.00 O ATOM 107 CB TRP A 6 0.057 -3.171 0.729 1.00 0.00 C ATOM 108 CG TRP A 6 -1.268 -2.560 0.967 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.306 -3.176 1.545 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.709 -1.228 0.625 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.375 -2.301 1.585 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.052 -1.078 1.029 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.072 -0.148 0.010 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.746 0.115 0.828 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.759 1.059 -0.199 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.096 1.190 0.211 1.00 0.00 C ATOM 0 H TRP A 6 -1.235 -5.150 0.547 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.308 -3.215 -1.420 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.299 -3.877 1.523 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.835 -2.407 0.734 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.308 -4.189 1.918 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.289 -2.530 1.976 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.044 -0.242 -0.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.774 0.208 1.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.258 1.888 -0.676 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.622 2.119 0.050 1.00 0.00 H new ATOM 127 N GLN A 7 1.800 -4.211 -2.238 1.00 0.00 N ATOM 128 CA GLN A 7 3.144 -4.699 -2.667 1.00 0.00 C ATOM 129 C GLN A 7 4.184 -3.581 -2.539 1.00 0.00 C ATOM 130 O GLN A 7 4.142 -2.597 -3.252 1.00 0.00 O ATOM 131 CB GLN A 7 2.969 -5.104 -4.131 1.00 0.00 C ATOM 132 CG GLN A 7 4.341 -5.257 -4.789 1.00 0.00 C ATOM 133 CD GLN A 7 4.216 -6.137 -6.034 1.00 0.00 C ATOM 134 OE1 GLN A 7 4.172 -7.347 -5.934 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.158 -5.577 -7.211 1.00 0.00 N ATOM 0 H GLN A 7 1.253 -3.746 -2.963 1.00 0.00 H new ATOM 0 HA GLN A 7 3.496 -5.528 -2.053 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.417 -6.042 -4.196 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.383 -4.352 -4.659 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.737 -4.278 -5.061 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.045 -5.702 -4.086 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.195 -4.561 -7.295 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.076 -6.155 -8.047 1.00 0.00 H new ATOM 144 N TRP A 8 5.116 -3.724 -1.635 1.00 0.00 N ATOM 145 CA TRP A 8 6.155 -2.672 -1.463 1.00 0.00 C ATOM 146 C TRP A 8 6.809 -2.347 -2.805 1.00 0.00 C ATOM 147 O TRP A 8 7.631 -3.091 -3.303 1.00 0.00 O ATOM 148 CB TRP A 8 7.169 -3.273 -0.500 1.00 0.00 C ATOM 149 CG TRP A 8 6.702 -3.024 0.892 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.192 -3.958 1.706 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.671 -1.775 1.634 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.858 -3.373 2.911 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.137 -2.023 2.916 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.056 -0.470 1.320 1.00 0.00 C ATOM 155 CZ2 TRP A 8 5.990 -1.006 3.858 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.912 0.563 2.261 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.380 0.295 3.530 1.00 0.00 C ATOM 0 H TRP A 8 5.201 -4.525 -1.009 1.00 0.00 H new ATOM 0 HA TRP A 8 5.739 -1.739 -1.084 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.274 -4.343 -0.679 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.151 -2.826 -0.656 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.063 -5.001 1.459 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.455 -3.877 3.700 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.468 -0.253 0.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.578 -1.222 4.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.213 1.568 2.006 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.272 1.091 4.252 1.00 0.00 H new ATOM 168 N ARG A 9 6.452 -1.241 -3.393 1.00 0.00 N ATOM 169 CA ARG A 9 7.055 -0.869 -4.702 1.00 0.00 C ATOM 170 C ARG A 9 8.445 -0.276 -4.480 1.00 0.00 C ATOM 171 O ARG A 9 8.917 -0.178 -3.366 1.00 0.00 O ATOM 172 CB ARG A 9 6.111 0.182 -5.285 1.00 0.00 C ATOM 173 CG ARG A 9 4.825 -0.494 -5.764 1.00 0.00 C ATOM 174 CD ARG A 9 3.836 0.572 -6.243 1.00 0.00 C ATOM 175 NE ARG A 9 4.309 0.952 -7.602 1.00 0.00 N ATOM 176 CZ ARG A 9 3.673 1.866 -8.282 1.00 0.00 C ATOM 177 NH1 ARG A 9 2.454 2.198 -7.950 1.00 0.00 N ATOM 178 NH2 ARG A 9 4.254 2.449 -9.295 1.00 0.00 N ATOM 0 H ARG A 9 5.769 -0.579 -3.024 1.00 0.00 H new ATOM 0 HA ARG A 9 7.172 -1.724 -5.368 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.879 0.935 -4.532 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.593 0.699 -6.115 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.047 -1.189 -6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.385 -1.077 -4.955 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.819 0.182 -6.274 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.827 1.432 -5.573 1.00 0.00 H new ATOM 0 HE ARG A 9 5.130 0.498 -8.002 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.999 1.743 -7.159 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.957 2.913 -8.482 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.206 2.190 -9.555 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.756 3.163 -9.826 1.00 0.00 H new ATOM 192 N MET A 10 9.107 0.119 -5.530 1.00 0.00 N ATOM 193 CA MET A 10 10.467 0.703 -5.367 1.00 0.00 C ATOM 194 C MET A 10 10.359 2.145 -4.871 1.00 0.00 C ATOM 195 O MET A 10 9.359 2.806 -5.065 1.00 0.00 O ATOM 196 CB MET A 10 11.106 0.666 -6.757 1.00 0.00 C ATOM 197 CG MET A 10 10.693 -0.611 -7.495 1.00 0.00 C ATOM 198 SD MET A 10 12.148 -1.354 -8.275 1.00 0.00 S ATOM 199 CE MET A 10 11.293 -2.104 -9.683 1.00 0.00 C ATOM 0 H MET A 10 8.768 0.063 -6.490 1.00 0.00 H new ATOM 0 HA MET A 10 11.061 0.150 -4.640 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.799 1.541 -7.330 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.192 0.708 -6.668 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.241 -1.316 -6.798 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.940 -0.381 -8.249 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.015 -2.626 -10.311 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.548 -2.812 -9.321 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.800 -1.326 -10.266 1.00 0.00 H new ATOM 209 N LYS A 11 11.383 2.634 -4.235 1.00 0.00 N ATOM 210 CA LYS A 11 11.345 4.034 -3.727 1.00 0.00 C ATOM 211 C LYS A 11 12.768 4.557 -3.526 1.00 0.00 C ATOM 212 O LYS A 11 13.727 3.814 -3.591 1.00 0.00 O ATOM 213 CB LYS A 11 10.609 3.950 -2.389 1.00 0.00 C ATOM 214 CG LYS A 11 10.845 5.235 -1.593 1.00 0.00 C ATOM 215 CD LYS A 11 9.997 5.209 -0.320 1.00 0.00 C ATOM 216 CE LYS A 11 10.673 6.057 0.761 1.00 0.00 C ATOM 217 NZ LYS A 11 9.598 6.951 1.276 1.00 0.00 N ATOM 0 H LYS A 11 12.246 2.126 -4.044 1.00 0.00 H new ATOM 0 HA LYS A 11 10.850 4.714 -4.420 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.542 3.805 -2.558 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.962 3.089 -1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.901 5.329 -1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.585 6.103 -2.198 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.998 5.594 -0.528 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.877 4.183 0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.081 5.432 1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.502 6.633 0.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.984 7.564 2.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.233 7.538 0.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.825 6.375 1.667 1.00 0.00 H new ATOM 231 N LYS A 12 12.915 5.829 -3.282 1.00 0.00 N ATOM 232 CA LYS A 12 14.281 6.392 -3.078 1.00 0.00 C ATOM 233 C LYS A 12 14.860 5.889 -1.758 1.00 0.00 C ATOM 234 O LYS A 12 14.362 4.957 -1.160 1.00 0.00 O ATOM 235 CB LYS A 12 14.100 7.911 -3.035 1.00 0.00 C ATOM 236 CG LYS A 12 13.098 8.348 -4.107 1.00 0.00 C ATOM 237 CD LYS A 12 13.694 9.495 -4.925 1.00 0.00 C ATOM 238 CE LYS A 12 13.765 10.755 -4.060 1.00 0.00 C ATOM 239 NZ LYS A 12 13.472 11.879 -4.993 1.00 0.00 N ATOM 0 H LYS A 12 12.152 6.502 -3.215 1.00 0.00 H new ATOM 0 HA LYS A 12 14.967 6.093 -3.870 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.748 8.216 -2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 12 15.058 8.405 -3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.858 7.508 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.166 8.666 -3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.690 9.226 -5.277 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.083 9.681 -5.809 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.040 10.717 -3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.749 10.866 -3.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.502 12.779 -4.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.182 11.894 -5.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.526 11.750 -5.406 1.00 0.00 H new ATOM 253 N LEU A 13 15.912 6.504 -1.301 1.00 0.00 N ATOM 254 CA LEU A 13 16.536 6.071 -0.022 1.00 0.00 C ATOM 255 C LEU A 13 15.490 6.021 1.093 1.00 0.00 C ATOM 256 O LEU A 13 14.486 6.705 1.048 1.00 0.00 O ATOM 257 CB LEU A 13 17.586 7.136 0.284 1.00 0.00 C ATOM 258 CG LEU A 13 16.890 8.461 0.597 1.00 0.00 C ATOM 259 CD1 LEU A 13 17.455 9.039 1.897 1.00 0.00 C ATOM 260 CD2 LEU A 13 17.134 9.448 -0.546 1.00 0.00 C ATOM 0 H LEU A 13 16.369 7.292 -1.760 1.00 0.00 H new ATOM 0 HA LEU A 13 16.969 5.074 -0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 13 18.199 6.826 1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.256 7.257 -0.567 1.00 0.00 H new ATOM 0 HG LEU A 13 15.819 8.291 0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 13 16.959 9.984 2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 13 17.283 8.337 2.713 1.00 0.00 H new ATOM 0 HD13 LEU A 13 18.526 9.209 1.785 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.638 10.393 -0.323 1.00 0.00 H new ATOM 0 HD22 LEU A 13 18.205 9.618 -0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.733 9.038 -1.473 1.00 0.00 H new ATOM 272 N GLY A 14 15.720 5.223 2.097 1.00 0.00 N ATOM 273 CA GLY A 14 14.743 5.136 3.217 1.00 0.00 C ATOM 274 C GLY A 14 14.092 3.757 3.222 1.00 0.00 C ATOM 275 O GLY A 14 14.344 2.942 4.086 1.00 0.00 O ATOM 0 H GLY A 14 16.542 4.627 2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.247 5.315 4.167 1.00 0.00 H new ATOM 0 HA3 GLY A 14 13.981 5.908 3.109 1.00 0.00 H new ATOM 279 N ALA A 15 13.254 3.492 2.264 1.00 0.00 N ATOM 280 CA ALA A 15 12.581 2.161 2.216 1.00 0.00 C ATOM 281 C ALA A 15 11.713 2.031 0.960 1.00 0.00 C ATOM 282 O ALA A 15 11.616 2.949 0.170 1.00 0.00 O ATOM 283 CB ALA A 15 11.712 2.117 3.473 1.00 0.00 C ATOM 0 H ALA A 15 13.004 4.135 1.512 1.00 0.00 H new ATOM 0 HA ALA A 15 13.300 1.343 2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.180 1.166 3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.343 2.219 4.356 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.992 2.935 3.446 1.00 0.00 H new ATOM 289 N PRO A 16 11.103 0.882 0.829 1.00 0.00 N ATOM 290 CA PRO A 16 10.216 0.604 -0.331 1.00 0.00 C ATOM 291 C PRO A 16 8.913 1.404 -0.222 1.00 0.00 C ATOM 292 O PRO A 16 8.728 2.187 0.689 1.00 0.00 O ATOM 293 CB PRO A 16 9.951 -0.902 -0.223 1.00 0.00 C ATOM 294 CG PRO A 16 10.169 -1.234 1.218 1.00 0.00 C ATOM 295 CD PRO A 16 11.184 -0.259 1.749 1.00 0.00 C ATOM 0 HA PRO A 16 10.658 0.887 -1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.936 -1.147 -0.535 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.626 -1.468 -0.864 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.235 -1.160 1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.525 -2.258 1.327 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.954 0.037 2.772 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.184 -0.692 1.760 1.00 0.00 H new ATOM 303 N SER A 17 8.006 1.205 -1.142 1.00 0.00 N ATOM 304 CA SER A 17 6.708 1.942 -1.089 1.00 0.00 C ATOM 305 C SER A 17 5.544 0.973 -1.324 1.00 0.00 C ATOM 306 O SER A 17 5.212 0.649 -2.448 1.00 0.00 O ATOM 307 CB SER A 17 6.788 2.968 -2.220 1.00 0.00 C ATOM 308 OG SER A 17 7.603 4.057 -1.807 1.00 0.00 O ATOM 0 H SER A 17 8.108 0.564 -1.929 1.00 0.00 H new ATOM 0 HA SER A 17 6.539 2.416 -0.122 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.203 2.507 -3.116 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.790 3.322 -2.477 1.00 0.00 H new ATOM 0 HG SER A 17 7.659 4.717 -2.530 1.00 0.00 H new ATOM 314 N ILE A 18 4.922 0.505 -0.275 1.00 0.00 N ATOM 315 CA ILE A 18 3.782 -0.446 -0.441 1.00 0.00 C ATOM 316 C ILE A 18 2.527 0.306 -0.906 1.00 0.00 C ATOM 317 O ILE A 18 1.992 1.144 -0.207 1.00 0.00 O ATOM 318 CB ILE A 18 3.603 -1.097 0.948 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.338 -2.596 0.777 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.437 -0.470 1.714 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.307 -3.268 2.151 1.00 0.00 C ATOM 0 H ILE A 18 5.153 0.740 0.690 1.00 0.00 H new ATOM 0 HA ILE A 18 3.965 -1.204 -1.202 1.00 0.00 H new ATOM 0 HB ILE A 18 4.518 -0.933 1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.390 -2.752 0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.115 -3.045 0.158 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.340 -0.952 2.687 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.624 0.595 1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.515 -0.605 1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.118 -4.335 2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.266 -3.123 2.649 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.515 -2.826 2.755 1.00 0.00 H new ATOM 333 N THR A 19 2.062 0.011 -2.088 1.00 0.00 N ATOM 334 CA THR A 19 0.848 0.699 -2.610 1.00 0.00 C ATOM 335 C THR A 19 -0.314 -0.293 -2.692 1.00 0.00 C ATOM 336 O THR A 19 -0.152 -1.468 -2.437 1.00 0.00 O ATOM 337 CB THR A 19 1.239 1.187 -4.006 1.00 0.00 C ATOM 338 OG1 THR A 19 2.403 1.999 -3.912 1.00 0.00 O ATOM 339 CG2 THR A 19 0.093 2.003 -4.604 1.00 0.00 C ATOM 0 H THR A 19 2.472 -0.679 -2.717 1.00 0.00 H new ATOM 0 HA THR A 19 0.525 1.520 -1.971 1.00 0.00 H new ATOM 0 HB THR A 19 1.443 0.330 -4.647 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.319 2.763 -4.520 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.374 2.350 -5.599 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.799 1.380 -4.675 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.114 2.862 -3.965 1.00 0.00 H new ATOM 347 N CYS A 20 -1.481 0.165 -3.045 1.00 0.00 N ATOM 348 CA CYS A 20 -2.646 -0.763 -3.136 1.00 0.00 C ATOM 349 C CYS A 20 -2.593 -1.548 -4.451 1.00 0.00 C ATOM 350 O CYS A 20 -2.439 -0.981 -5.514 1.00 0.00 O ATOM 351 CB CYS A 20 -3.873 0.151 -3.106 1.00 0.00 C ATOM 352 SG CYS A 20 -5.373 -0.850 -3.233 1.00 0.00 S ATOM 0 H CYS A 20 -1.681 1.139 -3.274 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.660 -1.496 -2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.886 0.730 -2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.828 0.865 -3.929 1.00 0.00 H new ATOM 357 N VAL A 21 -2.716 -2.849 -4.390 1.00 0.00 N ATOM 358 CA VAL A 21 -2.666 -3.655 -5.649 1.00 0.00 C ATOM 359 C VAL A 21 -3.898 -4.550 -5.748 1.00 0.00 C ATOM 360 O VAL A 21 -3.889 -5.584 -6.386 1.00 0.00 O ATOM 361 CB VAL A 21 -1.366 -4.491 -5.576 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.321 -3.777 -4.717 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.648 -5.867 -4.957 1.00 0.00 C ATOM 0 H VAL A 21 -2.848 -3.385 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.665 -3.022 -6.536 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.989 -4.613 -6.591 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.588 -4.378 -4.675 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.094 -2.805 -5.154 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.711 -3.639 -3.709 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.723 -6.443 -4.913 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.044 -5.739 -3.950 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.377 -6.398 -5.568 1.00 0.00 H new ATOM 373 N ARG A 22 -4.949 -4.150 -5.117 1.00 0.00 N ATOM 374 CA ARG A 22 -6.201 -4.957 -5.153 1.00 0.00 C ATOM 375 C ARG A 22 -7.395 -4.105 -4.718 1.00 0.00 C ATOM 376 O ARG A 22 -7.243 -3.104 -4.049 1.00 0.00 O ATOM 377 CB ARG A 22 -5.963 -6.096 -4.161 1.00 0.00 C ATOM 378 CG ARG A 22 -7.002 -7.195 -4.387 1.00 0.00 C ATOM 379 CD ARG A 22 -6.317 -8.435 -4.965 1.00 0.00 C ATOM 380 NE ARG A 22 -6.164 -8.147 -6.418 1.00 0.00 N ATOM 381 CZ ARG A 22 -5.651 -9.047 -7.211 1.00 0.00 C ATOM 382 NH1 ARG A 22 -4.770 -9.895 -6.753 1.00 0.00 N ATOM 383 NH2 ARG A 22 -6.018 -9.101 -8.462 1.00 0.00 N ATOM 0 H ARG A 22 -5.005 -3.291 -4.570 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.426 -5.327 -6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.958 -6.499 -4.288 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.030 -5.722 -3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.494 -7.444 -3.447 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.776 -6.843 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.350 -8.608 -4.493 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.917 -9.330 -4.801 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.460 -7.246 -6.793 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.483 -9.854 -5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.369 -10.599 -7.373 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.706 -8.439 -8.821 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.616 -9.805 -9.081 1.00 0.00 H new ATOM 397 N ARG A 23 -8.582 -4.502 -5.080 1.00 0.00 N ATOM 398 CA ARG A 23 -9.781 -3.720 -4.671 1.00 0.00 C ATOM 399 C ARG A 23 -10.522 -4.454 -3.554 1.00 0.00 C ATOM 400 O ARG A 23 -10.419 -5.656 -3.411 1.00 0.00 O ATOM 401 CB ARG A 23 -10.650 -3.633 -5.923 1.00 0.00 C ATOM 402 CG ARG A 23 -10.207 -2.436 -6.762 1.00 0.00 C ATOM 403 CD ARG A 23 -11.379 -1.470 -6.936 1.00 0.00 C ATOM 404 NE ARG A 23 -11.684 -1.493 -8.394 1.00 0.00 N ATOM 405 CZ ARG A 23 -11.996 -0.388 -9.013 1.00 0.00 C ATOM 406 NH1 ARG A 23 -11.077 0.506 -9.257 1.00 0.00 N ATOM 407 NH2 ARG A 23 -13.227 -0.178 -9.389 1.00 0.00 N ATOM 0 H ARG A 23 -8.774 -5.332 -5.640 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.522 -2.732 -4.292 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.564 -4.551 -6.504 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.699 -3.529 -5.645 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.373 -1.928 -6.278 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.853 -2.773 -7.736 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.241 -1.785 -6.347 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.116 -0.466 -6.604 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.649 -2.373 -8.908 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.114 0.341 -8.964 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.322 1.370 -9.741 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.945 -0.877 -9.199 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.472 0.686 -9.873 1.00 0.00 H new ATOM 421 N ALA A 24 -11.264 -3.740 -2.758 1.00 0.00 N ATOM 422 CA ALA A 24 -12.009 -4.399 -1.647 1.00 0.00 C ATOM 423 C ALA A 24 -12.897 -3.380 -0.927 1.00 0.00 C ATOM 424 O ALA A 24 -12.582 -2.924 0.154 1.00 0.00 O ATOM 425 CB ALA A 24 -10.924 -4.930 -0.708 1.00 0.00 C ATOM 0 H ALA A 24 -11.388 -2.730 -2.826 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.666 -5.193 -2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.390 -5.431 0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.292 -5.637 -1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.315 -4.100 -0.349 1.00 0.00 H new ATOM 431 N PHE A 25 -14.004 -3.021 -1.519 1.00 0.00 N ATOM 432 CA PHE A 25 -14.912 -2.033 -0.873 1.00 0.00 C ATOM 433 C PHE A 25 -15.033 -2.322 0.626 1.00 0.00 C ATOM 434 O PHE A 25 -14.725 -3.435 1.021 1.00 0.00 O ATOM 435 CB PHE A 25 -16.261 -2.223 -1.566 1.00 0.00 C ATOM 436 CG PHE A 25 -16.629 -3.688 -1.560 1.00 0.00 C ATOM 437 CD1 PHE A 25 -17.261 -4.246 -0.443 1.00 0.00 C ATOM 438 CD2 PHE A 25 -16.337 -4.487 -2.671 1.00 0.00 C ATOM 439 CE1 PHE A 25 -17.602 -5.604 -0.436 1.00 0.00 C ATOM 440 CE2 PHE A 25 -16.678 -5.845 -2.666 1.00 0.00 C ATOM 441 CZ PHE A 25 -17.311 -6.403 -1.549 1.00 0.00 C ATOM 442 OXT PHE A 25 -15.430 -1.426 1.352 1.00 0.00 O ATOM 0 H PHE A 25 -14.318 -3.371 -2.424 1.00 0.00 H new ATOM 0 HA PHE A 25 -14.544 -1.012 -0.969 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -17.029 -1.642 -1.055 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -16.211 -1.854 -2.590 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -17.486 -3.629 0.414 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -15.849 -4.056 -3.532 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -18.089 -6.035 0.426 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -16.453 -6.462 -3.524 1.00 0.00 H new ATOM 0 HZ PHE A 25 -17.575 -7.450 -1.545 1.00 0.00 H new TER 452 PHE A 25