USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 TYR OH : rot 30:sc= 0 USER MOD Set 2.1: A 3 HIS : no HD1:sc= 0.172 X(o=0.35,f=-0.079) USER MOD Set 2.2: A 6 TYR OH : rot 174:sc= 0.176 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 24:sc= 0.888 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.718 -2.200 0.154 1.00 0.00 N ATOM 2 CA ARG A 1 -8.681 -2.784 1.035 1.00 0.00 C ATOM 3 C ARG A 1 -7.423 -1.875 1.003 1.00 0.00 C ATOM 4 O ARG A 1 -6.755 -1.757 -0.030 1.00 0.00 O ATOM 5 CB ARG A 1 -8.419 -4.253 0.606 1.00 0.00 C ATOM 6 CG ARG A 1 -7.451 -5.086 1.482 1.00 0.00 C ATOM 7 CD ARG A 1 -7.892 -5.362 2.936 1.00 0.00 C ATOM 8 NE ARG A 1 -7.515 -4.257 3.855 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.586 -4.312 5.194 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.022 -5.364 5.872 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.199 -3.257 5.875 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.566 -2.802 0.169 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.964 -1.248 0.492 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.354 -2.139 -0.818 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.006 -2.823 2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.377 -4.772 0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.029 -4.243 -0.412 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -7.286 -6.044 0.989 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.490 -4.572 1.510 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.972 -5.505 2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.438 -6.291 3.282 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.176 -3.391 3.436 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.330 -6.200 5.374 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.050 -5.338 6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.858 -2.430 5.384 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.240 -3.265 6.894 1.00 0.00 H new ATOM 25 N ILE A 2 -7.128 -1.223 2.142 1.00 0.00 N ATOM 26 CA ILE A 2 -6.026 -0.223 2.255 1.00 0.00 C ATOM 27 C ILE A 2 -5.271 -0.373 3.614 1.00 0.00 C ATOM 28 O ILE A 2 -5.861 -0.659 4.662 1.00 0.00 O ATOM 29 CB ILE A 2 -6.501 1.264 2.055 1.00 0.00 C ATOM 30 CG1 ILE A 2 -7.668 1.722 2.987 1.00 0.00 C ATOM 31 CG2 ILE A 2 -6.818 1.589 0.575 1.00 0.00 C ATOM 32 CD1 ILE A 2 -7.611 3.202 3.390 1.00 0.00 C ATOM 0 H ILE A 2 -7.639 -1.367 3.013 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.342 -0.443 1.435 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.636 1.852 2.364 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.616 1.531 2.484 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.658 1.111 3.890 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.141 2.627 0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.924 1.437 -0.030 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.612 0.932 0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.457 3.436 4.036 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.681 3.398 3.924 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.654 3.824 2.496 1.00 0.00 H new ATOM 44 N HIS A 3 -3.956 -0.091 3.582 1.00 0.00 N ATOM 45 CA HIS A 3 -3.127 0.104 4.804 1.00 0.00 C ATOM 46 C HIS A 3 -3.298 1.530 5.409 1.00 0.00 C ATOM 47 O HIS A 3 -3.691 1.670 6.569 1.00 0.00 O ATOM 48 CB HIS A 3 -1.642 -0.234 4.478 1.00 0.00 C ATOM 49 CG HIS A 3 -0.792 -0.606 5.696 1.00 0.00 C ATOM 50 ND1 HIS A 3 0.155 0.233 6.270 1.00 0.00 N ATOM 51 CD2 HIS A 3 -0.859 -1.828 6.389 1.00 0.00 C ATOM 52 CE1 HIS A 3 0.582 -0.588 7.284 1.00 0.00 C ATOM 53 NE2 HIS A 3 0.038 -1.834 7.437 1.00 0.00 N ATOM 0 H HIS A 3 -3.431 0.010 2.713 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.474 -0.580 5.578 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.618 -1.061 3.768 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.188 0.624 3.983 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.519 -2.645 6.137 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.350 -0.249 7.963 1.00 0.00 H new ATOM 0 HE2 HIS A 3 0.238 -2.558 8.127 1.00 0.00 H new ATOM 61 N MET A 4 -2.987 2.564 4.605 1.00 0.00 N ATOM 62 CA MET A 4 -3.148 3.988 4.994 1.00 0.00 C ATOM 63 C MET A 4 -3.578 4.780 3.715 1.00 0.00 C ATOM 64 O MET A 4 -4.654 4.531 3.169 1.00 0.00 O ATOM 65 CB MET A 4 -1.862 4.459 5.752 1.00 0.00 C ATOM 66 CG MET A 4 -2.025 5.747 6.572 1.00 0.00 C ATOM 67 SD MET A 4 -0.440 6.160 7.330 1.00 0.00 S ATOM 68 CE MET A 4 -0.844 7.746 8.087 1.00 0.00 C ATOM 0 H MET A 4 -2.615 2.441 3.663 1.00 0.00 H new ATOM 0 HA MET A 4 -3.943 4.172 5.716 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.539 3.660 6.420 1.00 0.00 H new ATOM 0 HB3 MET A 4 -1.064 4.608 5.024 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.360 6.562 5.931 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.786 5.611 7.340 1.00 0.00 H new ATOM 0 HE1 MET A 4 0.034 8.139 8.599 1.00 0.00 H new ATOM 0 HE2 MET A 4 -1.158 8.448 7.315 1.00 0.00 H new ATOM 0 HE3 MET A 4 -1.653 7.611 8.805 1.00 0.00 H new ATOM 78 N VAL A 5 -2.744 5.726 3.261 1.00 0.00 N ATOM 79 CA VAL A 5 -2.913 6.536 2.040 1.00 0.00 C ATOM 80 C VAL A 5 -1.565 7.323 2.054 1.00 0.00 C ATOM 81 O VAL A 5 -1.380 8.384 2.658 1.00 0.00 O ATOM 82 CB VAL A 5 -4.126 7.478 1.787 1.00 0.00 C ATOM 83 CG1 VAL A 5 -5.375 6.788 1.197 1.00 0.00 C ATOM 84 CG2 VAL A 5 -4.546 8.393 2.961 1.00 0.00 C ATOM 0 H VAL A 5 -1.886 5.962 3.760 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.154 5.857 1.222 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.700 8.129 1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.166 7.525 1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.123 6.339 0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.719 6.012 1.881 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.400 9.000 2.662 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.819 7.780 3.820 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.715 9.045 3.230 1.00 0.00 H new ATOM 94 N TYR A 6 -0.620 6.686 1.390 1.00 0.00 N ATOM 95 CA TYR A 6 0.814 7.033 1.395 1.00 0.00 C ATOM 96 C TYR A 6 1.152 7.875 0.133 1.00 0.00 C ATOM 97 O TYR A 6 1.507 9.052 0.218 1.00 0.00 O ATOM 98 CB TYR A 6 1.591 5.678 1.425 1.00 0.00 C ATOM 99 CG TYR A 6 1.729 4.953 2.773 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.535 5.465 3.794 1.00 0.00 C ATOM 101 CD2 TYR A 6 1.079 3.729 2.963 1.00 0.00 C ATOM 102 CE1 TYR A 6 2.681 4.765 4.992 1.00 0.00 C ATOM 103 CE2 TYR A 6 1.231 3.028 4.153 1.00 0.00 C ATOM 104 CZ TYR A 6 2.029 3.546 5.169 1.00 0.00 C ATOM 105 OH TYR A 6 2.170 2.852 6.342 1.00 0.00 O ATOM 0 H TYR A 6 -0.825 5.877 0.804 1.00 0.00 H new ATOM 0 HA TYR A 6 1.092 7.640 2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.101 4.997 0.729 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.594 5.860 1.040 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.047 6.406 3.655 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.455 3.326 2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.299 5.167 5.781 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.730 2.081 4.290 1.00 0.00 H new ATOM 0 HH TYR A 6 1.576 2.072 6.334 1.00 0.00 H new ATOM 115 N SER A 7 1.052 7.195 -1.016 1.00 0.00 N ATOM 116 CA SER A 7 1.489 7.717 -2.340 1.00 0.00 C ATOM 117 C SER A 7 0.564 7.224 -3.487 1.00 0.00 C ATOM 118 O SER A 7 -0.091 8.036 -4.147 1.00 0.00 O ATOM 119 CB SER A 7 2.991 7.424 -2.604 1.00 0.00 C ATOM 120 OG SER A 7 3.832 8.097 -1.671 1.00 0.00 O ATOM 0 H SER A 7 0.662 6.254 -1.065 1.00 0.00 H new ATOM 0 HA SER A 7 1.390 8.802 -2.316 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.168 6.350 -2.545 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.250 7.734 -3.616 1.00 0.00 H new ATOM 0 HG SER A 7 4.769 7.889 -1.866 1.00 0.00 H new ATOM 126 N LYS A 8 0.548 5.903 -3.735 1.00 0.00 N ATOM 127 CA LYS A 8 -0.168 5.277 -4.882 1.00 0.00 C ATOM 128 C LYS A 8 -0.787 3.908 -4.466 1.00 0.00 C ATOM 129 O LYS A 8 -0.525 3.336 -3.401 1.00 0.00 O ATOM 130 CB LYS A 8 0.837 5.211 -6.081 1.00 0.00 C ATOM 131 CG LYS A 8 0.423 4.620 -7.450 1.00 0.00 C ATOM 132 CD LYS A 8 -0.748 5.345 -8.147 1.00 0.00 C ATOM 133 CE LYS A 8 -1.150 4.666 -9.468 1.00 0.00 C ATOM 134 NZ LYS A 8 -2.275 5.371 -10.107 1.00 0.00 N ATOM 0 H LYS A 8 1.033 5.226 -3.146 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.026 5.868 -5.202 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.178 6.230 -6.266 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.702 4.643 -5.739 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.288 4.638 -8.113 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.151 3.574 -7.310 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.608 5.370 -7.477 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.467 6.380 -8.343 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.296 4.648 -10.146 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.428 3.629 -9.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.525 4.892 -10.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.096 5.366 -9.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.999 6.353 -10.309 1.00 0.00 H new ATOM 147 N ARG A 9 -1.617 3.391 -5.385 1.00 0.00 N ATOM 148 CA ARG A 9 -2.155 1.999 -5.331 1.00 0.00 C ATOM 149 C ARG A 9 -1.047 0.906 -5.309 1.00 0.00 C ATOM 150 O ARG A 9 -0.838 0.248 -4.287 1.00 0.00 O ATOM 151 CB ARG A 9 -3.209 1.772 -6.461 1.00 0.00 C ATOM 152 CG ARG A 9 -4.676 1.992 -6.022 1.00 0.00 C ATOM 153 CD ARG A 9 -5.227 0.819 -5.180 1.00 0.00 C ATOM 154 NE ARG A 9 -6.486 1.179 -4.486 1.00 0.00 N ATOM 155 CZ ARG A 9 -7.005 0.502 -3.445 1.00 0.00 C ATOM 156 NH1 ARG A 9 -6.457 -0.585 -2.916 1.00 0.00 N ATOM 157 NH2 ARG A 9 -8.125 0.944 -2.919 1.00 0.00 N ATOM 0 H ARG A 9 -1.943 3.919 -6.195 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.665 1.890 -4.374 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.986 2.445 -7.289 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.105 0.755 -6.839 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.744 2.913 -5.443 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.300 2.124 -6.906 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.402 -0.041 -5.827 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.481 0.518 -4.445 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.995 1.997 -4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.588 -0.956 -3.300 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.905 -1.049 -2.126 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.574 1.777 -3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.545 0.455 -2.129 1.00 0.00 H new ATOM 170 N SER A 10 -0.303 0.790 -6.420 1.00 0.00 N ATOM 171 CA SER A 10 0.986 0.054 -6.455 1.00 0.00 C ATOM 172 C SER A 10 2.081 0.854 -5.682 1.00 0.00 C ATOM 173 O SER A 10 2.425 1.972 -6.082 1.00 0.00 O ATOM 174 CB SER A 10 1.361 -0.197 -7.933 1.00 0.00 C ATOM 175 OG SER A 10 2.523 -1.012 -8.032 1.00 0.00 O ATOM 0 H SER A 10 -0.569 1.198 -7.317 1.00 0.00 H new ATOM 0 HA SER A 10 0.899 -0.911 -5.956 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.529 -0.679 -8.446 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.536 0.755 -8.434 1.00 0.00 H new ATOM 0 HG SER A 10 2.620 -1.544 -7.215 1.00 0.00 H new ATOM 181 N GLY A 11 2.576 0.305 -4.554 1.00 0.00 N ATOM 182 CA GLY A 11 3.532 1.027 -3.683 1.00 0.00 C ATOM 183 C GLY A 11 4.540 0.097 -2.997 1.00 0.00 C ATOM 184 O GLY A 11 4.591 0.051 -1.770 1.00 0.00 O ATOM 0 H GLY A 11 2.333 -0.629 -4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.072 1.763 -4.278 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.978 1.577 -2.922 1.00 0.00 H new ATOM 188 N LYS A 12 5.361 -0.576 -3.818 1.00 0.00 N ATOM 189 CA LYS A 12 6.402 -1.568 -3.394 1.00 0.00 C ATOM 190 C LYS A 12 7.110 -1.479 -1.989 1.00 0.00 C ATOM 191 O LYS A 12 7.221 -2.545 -1.377 1.00 0.00 O ATOM 192 CB LYS A 12 7.438 -1.776 -4.539 1.00 0.00 C ATOM 193 CG LYS A 12 6.926 -2.478 -5.823 1.00 0.00 C ATOM 194 CD LYS A 12 6.633 -3.985 -5.660 1.00 0.00 C ATOM 195 CE LYS A 12 6.147 -4.636 -6.966 1.00 0.00 C ATOM 196 NZ LYS A 12 5.882 -6.075 -6.779 1.00 0.00 N ATOM 0 H LYS A 12 5.330 -0.452 -4.830 1.00 0.00 H new ATOM 0 HA LYS A 12 5.776 -2.440 -3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.835 -0.800 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.271 -2.357 -4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.016 -1.979 -6.156 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.667 -2.349 -6.612 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.535 -4.492 -5.319 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.878 -4.123 -4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.240 -4.138 -7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.898 -4.500 -7.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.556 -6.487 -7.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.755 -6.552 -6.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.148 -6.201 -6.053 1.00 0.00 H new ATOM 209 N PRO A 13 7.575 -0.332 -1.411 1.00 0.00 N ATOM 210 CA PRO A 13 7.995 -0.278 0.018 1.00 0.00 C ATOM 211 C PRO A 13 6.833 -0.077 1.056 1.00 0.00 C ATOM 212 O PRO A 13 6.628 -0.918 1.935 1.00 0.00 O ATOM 213 CB PRO A 13 9.058 0.843 -0.023 1.00 0.00 C ATOM 214 CG PRO A 13 8.634 1.779 -1.160 1.00 0.00 C ATOM 215 CD PRO A 13 7.945 0.870 -2.184 1.00 0.00 C ATOM 0 HA PRO A 13 8.382 -1.225 0.394 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.101 1.376 0.927 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.052 0.433 -0.204 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.957 2.554 -0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.495 2.285 -1.597 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.068 1.351 -2.617 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.612 0.623 -3.010 1.00 0.00 H new ATOM 223 N ARG A 14 6.112 1.049 0.953 1.00 0.00 N ATOM 224 CA ARG A 14 5.170 1.570 1.996 1.00 0.00 C ATOM 225 C ARG A 14 3.683 1.151 1.914 1.00 0.00 C ATOM 226 O ARG A 14 3.092 0.586 2.838 1.00 0.00 O ATOM 227 CB ARG A 14 5.370 3.112 2.047 1.00 0.00 C ATOM 228 CG ARG A 14 4.962 3.998 0.835 1.00 0.00 C ATOM 229 CD ARG A 14 5.408 5.470 0.924 1.00 0.00 C ATOM 230 NE ARG A 14 6.869 5.629 0.713 1.00 0.00 N ATOM 231 CZ ARG A 14 7.516 6.806 0.705 1.00 0.00 C ATOM 232 NH1 ARG A 14 6.923 7.980 0.882 1.00 0.00 N ATOM 233 NH2 ARG A 14 8.814 6.792 0.509 1.00 0.00 N ATOM 0 H ARG A 14 6.157 1.648 0.129 1.00 0.00 H new ATOM 0 HA ARG A 14 5.437 1.082 2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.822 3.480 2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.428 3.294 2.238 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.381 3.562 -0.072 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.877 3.968 0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.870 6.056 0.179 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.138 5.871 1.901 1.00 0.00 H new ATOM 0 HE ARG A 14 7.421 4.784 0.563 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.916 8.024 1.036 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.475 8.838 0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.299 5.906 0.369 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.337 7.667 0.497 1.00 0.00 H new ATOM 246 N GLY A 15 3.146 1.437 0.735 1.00 0.00 N ATOM 247 CA GLY A 15 1.861 0.874 0.247 1.00 0.00 C ATOM 248 C GLY A 15 1.804 -0.646 -0.042 1.00 0.00 C ATOM 249 O GLY A 15 0.763 -1.139 -0.472 1.00 0.00 O ATOM 0 H GLY A 15 3.585 2.074 0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.092 1.104 0.985 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.591 1.400 -0.669 1.00 0.00 H new ATOM 253 N TYR A 16 2.909 -1.374 0.194 1.00 0.00 N ATOM 254 CA TYR A 16 2.962 -2.857 0.067 1.00 0.00 C ATOM 255 C TYR A 16 1.974 -3.602 1.010 1.00 0.00 C ATOM 256 O TYR A 16 1.310 -4.544 0.574 1.00 0.00 O ATOM 257 CB TYR A 16 4.432 -3.313 0.287 1.00 0.00 C ATOM 258 CG TYR A 16 4.757 -4.775 -0.088 1.00 0.00 C ATOM 259 CD1 TYR A 16 4.549 -5.805 0.839 1.00 0.00 C ATOM 260 CD2 TYR A 16 5.276 -5.088 -1.349 1.00 0.00 C ATOM 261 CE1 TYR A 16 4.835 -7.125 0.499 1.00 0.00 C ATOM 262 CE2 TYR A 16 5.580 -6.405 -1.680 1.00 0.00 C ATOM 263 CZ TYR A 16 5.351 -7.424 -0.759 1.00 0.00 C ATOM 264 OH TYR A 16 5.623 -8.724 -1.095 1.00 0.00 O ATOM 0 H TYR A 16 3.796 -0.959 0.479 1.00 0.00 H new ATOM 0 HA TYR A 16 2.631 -3.126 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.084 -2.658 -0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.683 -3.165 1.337 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.165 -5.574 1.822 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.442 -4.302 -2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.656 -7.917 1.211 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.993 -6.637 -2.651 1.00 0.00 H new ATOM 0 HH TYR A 16 5.976 -8.759 -2.008 1.00 0.00 H new ATOM 274 N ALA A 17 1.910 -3.188 2.288 1.00 0.00 N ATOM 275 CA ALA A 17 1.217 -3.958 3.364 1.00 0.00 C ATOM 276 C ALA A 17 -0.326 -4.058 3.484 1.00 0.00 C ATOM 277 O ALA A 17 -0.833 -4.716 4.395 1.00 0.00 O ATOM 278 CB ALA A 17 1.939 -3.682 4.697 1.00 0.00 C ATOM 0 H ALA A 17 2.331 -2.318 2.614 1.00 0.00 H new ATOM 0 HA ALA A 17 1.318 -4.982 3.003 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.449 -4.235 5.498 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.979 -4.000 4.620 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.901 -2.615 4.917 1.00 0.00 H new ATOM 284 N PHE A 18 -1.016 -3.450 2.525 1.00 0.00 N ATOM 285 CA PHE A 18 -2.485 -3.683 2.248 1.00 0.00 C ATOM 286 C PHE A 18 -3.223 -3.021 1.050 1.00 0.00 C ATOM 287 O PHE A 18 -4.294 -3.438 0.600 1.00 0.00 O ATOM 288 CB PHE A 18 -3.426 -3.596 3.486 1.00 0.00 C ATOM 289 CG PHE A 18 -3.855 -4.913 4.157 1.00 0.00 C ATOM 290 CD1 PHE A 18 -4.305 -6.007 3.406 1.00 0.00 C ATOM 291 CD2 PHE A 18 -3.823 -5.013 5.553 1.00 0.00 C ATOM 292 CE1 PHE A 18 -4.694 -7.185 4.040 1.00 0.00 C ATOM 293 CE2 PHE A 18 -4.216 -6.191 6.184 1.00 0.00 C ATOM 294 CZ PHE A 18 -4.650 -7.275 5.427 1.00 0.00 C ATOM 0 H PHE A 18 -0.594 -2.768 1.894 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.311 -4.706 1.914 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.932 -2.982 4.239 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.329 -3.065 3.184 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.351 -5.937 2.329 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.492 -4.172 6.144 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.030 -8.028 3.454 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.184 -6.263 7.261 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.953 -8.188 5.918 1.00 0.00 H new ATOM 304 N ILE A 19 -2.572 -1.999 0.586 1.00 0.00 N ATOM 305 CA ILE A 19 -2.965 -1.218 -0.632 1.00 0.00 C ATOM 306 C ILE A 19 -2.654 -2.003 -1.949 1.00 0.00 C ATOM 307 O ILE A 19 -3.562 -2.308 -2.727 1.00 0.00 O ATOM 308 CB ILE A 19 -2.389 0.253 -0.647 1.00 0.00 C ATOM 309 CG1 ILE A 19 -2.480 1.022 0.703 1.00 0.00 C ATOM 310 CG2 ILE A 19 -3.055 1.060 -1.784 1.00 0.00 C ATOM 311 CD1 ILE A 19 -1.899 2.447 0.741 1.00 0.00 C ATOM 0 H ILE A 19 -1.724 -1.645 1.029 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.047 -1.098 -0.581 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.319 0.146 -0.824 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.530 1.077 0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.972 0.430 1.464 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.656 2.074 -1.792 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.847 0.581 -2.741 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.132 1.095 -1.622 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.028 2.866 1.739 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.837 2.414 0.496 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.419 3.072 0.015 1.00 0.00 H new ATOM 323 N GLU A 20 -1.369 -2.316 -2.165 1.00 0.00 N ATOM 324 CA GLU A 20 -0.907 -3.186 -3.285 1.00 0.00 C ATOM 325 C GLU A 20 -1.087 -4.711 -3.010 1.00 0.00 C ATOM 326 O GLU A 20 -1.496 -5.459 -3.900 1.00 0.00 O ATOM 327 CB GLU A 20 0.604 -2.872 -3.462 1.00 0.00 C ATOM 328 CG GLU A 20 1.294 -3.477 -4.708 1.00 0.00 C ATOM 329 CD GLU A 20 2.807 -3.231 -4.708 1.00 0.00 C ATOM 330 OE1 GLU A 20 3.529 -3.481 -3.746 1.00 0.00 O ATOM 331 OE2 GLU A 20 3.256 -2.711 -5.890 1.00 0.00 O ATOM 0 H GLU A 20 -0.610 -1.978 -1.574 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.504 -2.976 -4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.726 -1.789 -3.497 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.132 -3.224 -2.575 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.102 -4.549 -4.743 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.857 -3.045 -5.609 1.00 0.00 H new ATOM 339 N TYR A 21 -0.776 -5.124 -1.770 1.00 0.00 N ATOM 340 CA TYR A 21 -0.870 -6.547 -1.334 1.00 0.00 C ATOM 341 C TYR A 21 -1.637 -6.609 0.007 1.00 0.00 C ATOM 342 O TYR A 21 -2.861 -6.731 0.071 1.00 0.00 O ATOM 343 CB TYR A 21 0.505 -7.280 -1.300 1.00 0.00 C ATOM 344 CG TYR A 21 1.223 -7.451 -2.648 1.00 0.00 C ATOM 345 CD1 TYR A 21 0.817 -8.436 -3.556 1.00 0.00 C ATOM 346 CD2 TYR A 21 2.307 -6.630 -2.969 1.00 0.00 C ATOM 347 CE1 TYR A 21 1.489 -8.594 -4.766 1.00 0.00 C ATOM 348 CE2 TYR A 21 2.985 -6.798 -4.174 1.00 0.00 C ATOM 349 CZ TYR A 21 2.573 -7.776 -5.074 1.00 0.00 C ATOM 350 OH TYR A 21 3.237 -7.931 -6.263 1.00 0.00 O ATOM 351 OXT TYR A 21 -0.826 -6.515 1.110 1.00 0.00 O ATOM 0 H TYR A 21 -0.453 -4.492 -1.037 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.434 -7.104 -2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.167 -6.734 -0.628 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.354 -8.268 -0.866 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.020 -9.076 -3.318 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.621 -5.861 -2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.169 -9.352 -5.466 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.831 -6.169 -4.410 1.00 0.00 H new ATOM 0 HH TYR A 21 2.615 -8.262 -6.944 1.00 0.00 H new