USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 2 ASN : amide:sc= -0.33 K(o=-1.4,f=-2.2) USER MOD Set 1.2: A 7 ASN : amide:sc= -1.09 X(o=-1.4,f=-1.3) USER MOD Single : A 1 ARG N :NH3+ -124:sc= 0.169 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 153:sc= -2.14! (180deg=-4.13!) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.403 F(o=-0.9,f=-0.4) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= -0.0723 (180deg=-0.534) USER MOD Single : A 16 THR OG1 : rot 68:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 16.514 -8.949 -1.385 1.00 0.00 N ATOM 2 CA ARG A 1 15.128 -8.674 -1.725 1.00 0.00 C ATOM 3 C ARG A 1 14.971 -7.211 -1.978 1.00 0.00 C ATOM 4 O ARG A 1 15.921 -6.439 -1.805 1.00 0.00 O ATOM 5 CB ARG A 1 14.184 -9.114 -0.620 1.00 0.00 C ATOM 6 CG ARG A 1 14.004 -10.608 -0.498 1.00 0.00 C ATOM 7 CD ARG A 1 13.269 -11.193 -1.690 1.00 0.00 C ATOM 8 NE ARG A 1 13.019 -12.615 -1.513 1.00 0.00 N ATOM 9 CZ ARG A 1 12.112 -13.342 -2.180 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.302 -12.783 -3.065 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.020 -14.631 -1.939 1.00 0.00 N ATOM 0 H1 ARG A 1 16.896 -9.665 -2.036 1.00 0.00 H new ATOM 0 H2 ARG A 1 17.071 -8.075 -1.466 1.00 0.00 H new ATOM 0 H3 ARG A 1 16.568 -9.305 -0.409 1.00 0.00 H new ATOM 0 HA ARG A 1 14.872 -9.240 -2.620 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.554 -8.728 0.330 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.209 -8.658 -0.791 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.980 -11.084 -0.405 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.452 -10.833 0.414 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.323 -10.670 -1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.856 -11.035 -2.595 1.00 0.00 H new ATOM 0 HE ARG A 1 13.585 -13.103 -0.819 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.361 -11.782 -3.250 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.618 -13.354 -3.562 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.635 -15.066 -1.251 1.00 0.00 H new ATOM 0 HH22 ARG A 1 11.334 -15.196 -2.440 1.00 0.00 H new ATOM 27 N ASN A 2 13.795 -6.810 -2.384 1.00 0.00 N ATOM 28 CA ASN A 2 13.545 -5.427 -2.677 1.00 0.00 C ATOM 29 C ASN A 2 13.113 -4.677 -1.418 1.00 0.00 C ATOM 30 O ASN A 2 11.934 -4.576 -1.098 1.00 0.00 O ATOM 31 CB ASN A 2 12.527 -5.276 -3.807 1.00 0.00 C ATOM 32 CG ASN A 2 12.402 -3.849 -4.305 1.00 0.00 C ATOM 33 OD1 ASN A 2 13.359 -3.069 -4.255 1.00 0.00 O ATOM 34 ND2 ASN A 2 11.246 -3.496 -4.774 1.00 0.00 N ATOM 0 H ASN A 2 12.993 -7.426 -2.519 1.00 0.00 H new ATOM 0 HA ASN A 2 14.476 -4.978 -3.024 1.00 0.00 H new ATOM 0 HB2 ASN A 2 12.816 -5.921 -4.637 1.00 0.00 H new ATOM 0 HB3 ASN A 2 11.553 -5.620 -3.460 1.00 0.00 H new ATOM 0 HD21 ASN A 2 11.103 -2.546 -5.118 1.00 0.00 H new ATOM 0 HD22 ASN A 2 10.479 -4.168 -4.799 1.00 0.00 H new ATOM 41 N LYS A 3 14.084 -4.214 -0.689 1.00 0.00 N ATOM 42 CA LYS A 3 13.883 -3.489 0.541 1.00 0.00 C ATOM 43 C LYS A 3 14.209 -2.025 0.293 1.00 0.00 C ATOM 44 O LYS A 3 15.261 -1.710 -0.276 1.00 0.00 O ATOM 45 CB LYS A 3 14.850 -4.024 1.589 1.00 0.00 C ATOM 46 CG LYS A 3 14.732 -3.369 2.962 1.00 0.00 C ATOM 47 CD LYS A 3 16.062 -3.390 3.693 1.00 0.00 C ATOM 48 CE LYS A 3 17.042 -2.419 3.044 1.00 0.00 C ATOM 49 NZ LYS A 3 18.394 -2.550 3.582 1.00 0.00 N ATOM 0 H LYS A 3 15.067 -4.331 -0.936 1.00 0.00 H new ATOM 0 HA LYS A 3 12.854 -3.602 0.882 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.688 -5.096 1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 3 15.869 -3.891 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 3 14.392 -2.340 2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.980 -3.891 3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.913 -3.121 4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 3 16.476 -4.398 3.678 1.00 0.00 H new ATOM 0 HE2 LYS A 3 17.063 -2.593 1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.691 -1.398 3.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.023 -1.870 3.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.381 -2.358 4.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.742 -3.516 3.416 1.00 0.00 H new ATOM 63 N LEU A 4 13.325 -1.154 0.709 1.00 0.00 N ATOM 64 CA LEU A 4 13.492 0.271 0.564 1.00 0.00 C ATOM 65 C LEU A 4 12.337 0.927 1.277 1.00 0.00 C ATOM 66 O LEU A 4 11.251 0.328 1.366 1.00 0.00 O ATOM 67 CB LEU A 4 13.489 0.688 -0.925 1.00 0.00 C ATOM 68 CG LEU A 4 13.770 2.162 -1.233 1.00 0.00 C ATOM 69 CD1 LEU A 4 15.178 2.555 -0.810 1.00 0.00 C ATOM 70 CD2 LEU A 4 13.547 2.448 -2.707 1.00 0.00 C ATOM 0 H LEU A 4 12.453 -1.420 1.166 1.00 0.00 H new ATOM 0 HA LEU A 4 14.449 0.578 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.231 0.085 -1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.517 0.433 -1.347 1.00 0.00 H new ATOM 0 HG LEU A 4 13.072 2.767 -0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.347 3.607 -1.042 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.293 2.396 0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.903 1.944 -1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.751 3.500 -2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.216 1.828 -3.303 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.513 2.222 -2.969 1.00 0.00 H new ATOM 82 N ALA A 5 12.559 2.124 1.778 1.00 0.00 N ATOM 83 CA ALA A 5 11.545 2.910 2.473 1.00 0.00 C ATOM 84 C ALA A 5 10.311 3.133 1.611 1.00 0.00 C ATOM 85 O ALA A 5 9.201 3.251 2.105 1.00 0.00 O ATOM 86 CB ALA A 5 12.127 4.242 2.924 1.00 0.00 C ATOM 0 H ALA A 5 13.463 2.592 1.716 1.00 0.00 H new ATOM 0 HA ALA A 5 11.232 2.343 3.350 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.360 4.818 3.441 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.964 4.063 3.600 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.475 4.800 2.055 1.00 0.00 H new ATOM 92 N TYR A 6 10.517 3.165 0.324 1.00 0.00 N ATOM 93 CA TYR A 6 9.436 3.395 -0.608 1.00 0.00 C ATOM 94 C TYR A 6 8.708 2.114 -0.940 1.00 0.00 C ATOM 95 O TYR A 6 7.589 2.128 -1.425 1.00 0.00 O ATOM 96 CB TYR A 6 9.921 4.143 -1.843 1.00 0.00 C ATOM 97 CG TYR A 6 10.367 5.537 -1.480 1.00 0.00 C ATOM 98 CD1 TYR A 6 9.455 6.571 -1.432 1.00 0.00 C ATOM 99 CD2 TYR A 6 11.686 5.808 -1.136 1.00 0.00 C ATOM 100 CE1 TYR A 6 9.833 7.834 -1.050 1.00 0.00 C ATOM 101 CE2 TYR A 6 12.077 7.073 -0.760 1.00 0.00 C ATOM 102 CZ TYR A 6 11.144 8.084 -0.714 1.00 0.00 C ATOM 103 OH TYR A 6 11.520 9.342 -0.318 1.00 0.00 O ATOM 0 H TYR A 6 11.430 3.034 -0.111 1.00 0.00 H new ATOM 0 HA TYR A 6 8.704 4.042 -0.124 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.747 3.600 -2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.121 4.192 -2.582 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.426 6.383 -1.700 1.00 0.00 H new ATOM 0 HD2 TYR A 6 12.416 5.013 -1.164 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.104 8.630 -1.013 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.107 7.271 -0.503 1.00 0.00 H new ATOM 0 HH TYR A 6 12.479 9.348 -0.116 1.00 0.00 H new ATOM 113 N ASN A 7 9.345 1.016 -0.680 1.00 0.00 N ATOM 114 CA ASN A 7 8.713 -0.262 -0.853 1.00 0.00 C ATOM 115 C ASN A 7 7.780 -0.514 0.295 1.00 0.00 C ATOM 116 O ASN A 7 6.597 -0.691 0.122 1.00 0.00 O ATOM 117 CB ASN A 7 9.719 -1.410 -0.997 1.00 0.00 C ATOM 118 CG ASN A 7 10.610 -1.254 -2.199 1.00 0.00 C ATOM 119 OD1 ASN A 7 10.243 -0.658 -3.189 1.00 0.00 O ATOM 120 ND2 ASN A 7 11.773 -1.804 -2.129 1.00 0.00 N ATOM 0 H ASN A 7 10.308 0.975 -0.345 1.00 0.00 H new ATOM 0 HA ASN A 7 8.153 -0.230 -1.788 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.334 -1.464 -0.099 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.179 -2.354 -1.070 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.414 -1.745 -2.920 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.053 -2.299 -1.282 1.00 0.00 H new ATOM 127 N MET A 8 8.325 -0.524 1.480 1.00 0.00 N ATOM 128 CA MET A 8 7.533 -0.797 2.664 1.00 0.00 C ATOM 129 C MET A 8 6.674 0.394 3.127 1.00 0.00 C ATOM 130 O MET A 8 5.444 0.319 3.106 1.00 0.00 O ATOM 131 CB MET A 8 8.389 -1.390 3.796 1.00 0.00 C ATOM 132 CG MET A 8 8.866 -2.837 3.599 1.00 0.00 C ATOM 133 SD MET A 8 7.611 -4.140 3.894 1.00 0.00 S ATOM 134 CE MET A 8 6.435 -3.921 2.564 1.00 0.00 C ATOM 0 H MET A 8 9.313 -0.347 1.659 1.00 0.00 H new ATOM 0 HA MET A 8 6.812 -1.560 2.372 1.00 0.00 H new ATOM 0 HB2 MET A 8 9.265 -0.756 3.931 1.00 0.00 H new ATOM 0 HB3 MET A 8 7.815 -1.342 4.721 1.00 0.00 H new ATOM 0 HG2 MET A 8 9.237 -2.941 2.579 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.710 -3.015 4.265 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.945 -4.871 2.351 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.687 -3.185 2.858 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.955 -3.573 1.672 1.00 0.00 H new ATOM 144 N GLY A 9 7.322 1.488 3.474 1.00 0.00 N ATOM 145 CA GLY A 9 6.643 2.650 4.028 1.00 0.00 C ATOM 146 C GLY A 9 5.736 3.364 3.062 1.00 0.00 C ATOM 147 O GLY A 9 4.600 3.712 3.411 1.00 0.00 O ATOM 0 H GLY A 9 8.332 1.600 3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.057 2.335 4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.392 3.354 4.391 1.00 0.00 H new ATOM 151 N HIS A 10 6.203 3.578 1.856 1.00 0.00 N ATOM 152 CA HIS A 10 5.396 4.270 0.859 1.00 0.00 C ATOM 153 C HIS A 10 4.168 3.433 0.494 1.00 0.00 C ATOM 154 O HIS A 10 3.060 3.966 0.367 1.00 0.00 O ATOM 155 CB HIS A 10 6.241 4.640 -0.367 1.00 0.00 C ATOM 156 CG HIS A 10 5.519 5.439 -1.385 1.00 0.00 C ATOM 157 ND1 HIS A 10 5.441 5.289 -2.720 1.00 0.00 N flip ATOM 158 CD2 HIS A 10 4.730 6.503 -1.074 1.00 0.00 C flip ATOM 159 CE1 HIS A 10 4.589 6.262 -3.226 1.00 0.00 C flip ATOM 160 NE2 HIS A 10 4.195 6.959 -2.177 1.00 0.00 N flip ATOM 0 H HIS A 10 7.127 3.290 1.535 1.00 0.00 H new ATOM 0 HA HIS A 10 5.034 5.206 1.283 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.116 5.200 -0.036 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.606 3.724 -0.832 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.572 6.903 -0.083 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.309 6.415 -4.258 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.555 7.752 -2.221 1.00 0.00 H new ATOM 168 N TYR A 11 4.342 2.123 0.382 1.00 0.00 N ATOM 169 CA TYR A 11 3.216 1.247 0.122 1.00 0.00 C ATOM 170 C TYR A 11 2.267 1.171 1.280 1.00 0.00 C ATOM 171 O TYR A 11 1.079 0.983 1.078 1.00 0.00 O ATOM 172 CB TYR A 11 3.623 -0.129 -0.328 1.00 0.00 C ATOM 173 CG TYR A 11 3.835 -0.226 -1.803 1.00 0.00 C ATOM 174 CD1 TYR A 11 5.028 0.146 -2.380 1.00 0.00 C ATOM 175 CD2 TYR A 11 2.824 -0.690 -2.618 1.00 0.00 C ATOM 176 CE1 TYR A 11 5.212 0.058 -3.741 1.00 0.00 C ATOM 177 CE2 TYR A 11 2.987 -0.786 -3.975 1.00 0.00 C ATOM 178 CZ TYR A 11 4.185 -0.409 -4.540 1.00 0.00 C ATOM 179 OH TYR A 11 4.364 -0.505 -5.890 1.00 0.00 O ATOM 0 H TYR A 11 5.242 1.651 0.466 1.00 0.00 H new ATOM 0 HA TYR A 11 2.687 1.709 -0.712 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.542 -0.415 0.184 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.856 -0.844 -0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.830 0.512 -1.756 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.883 -0.984 -2.177 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.153 0.352 -4.182 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.183 -1.154 -4.596 1.00 0.00 H new ATOM 0 HH TYR A 11 3.546 -0.852 -6.305 1.00 0.00 H new ATOM 189 N ALA A 12 2.782 1.338 2.486 1.00 0.00 N ATOM 190 CA ALA A 12 1.942 1.381 3.682 1.00 0.00 C ATOM 191 C ALA A 12 0.921 2.495 3.546 1.00 0.00 C ATOM 192 O ALA A 12 -0.211 2.363 3.980 1.00 0.00 O ATOM 193 CB ALA A 12 2.778 1.573 4.943 1.00 0.00 C ATOM 0 H ALA A 12 3.780 1.447 2.668 1.00 0.00 H new ATOM 0 HA ALA A 12 1.425 0.426 3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.122 1.601 5.813 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.480 0.745 5.044 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.330 2.511 4.875 1.00 0.00 H new ATOM 199 N GLY A 13 1.322 3.569 2.892 1.00 0.00 N ATOM 200 CA GLY A 13 0.419 4.657 2.640 1.00 0.00 C ATOM 201 C GLY A 13 -0.694 4.255 1.687 1.00 0.00 C ATOM 202 O GLY A 13 -1.881 4.369 2.018 1.00 0.00 O ATOM 0 H GLY A 13 2.266 3.704 2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.013 4.997 3.581 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.971 5.498 2.221 1.00 0.00 H new ATOM 206 N LYS A 14 -0.312 3.684 0.550 1.00 0.00 N ATOM 207 CA LYS A 14 -1.281 3.330 -0.488 1.00 0.00 C ATOM 208 C LYS A 14 -2.162 2.189 -0.083 1.00 0.00 C ATOM 209 O LYS A 14 -3.337 2.170 -0.409 1.00 0.00 O ATOM 210 CB LYS A 14 -0.652 3.031 -1.866 1.00 0.00 C ATOM 211 CG LYS A 14 -0.146 4.254 -2.628 1.00 0.00 C ATOM 212 CD LYS A 14 1.257 4.665 -2.229 1.00 0.00 C ATOM 213 CE LYS A 14 2.295 3.691 -2.777 1.00 0.00 C ATOM 214 NZ LYS A 14 2.319 3.694 -4.252 1.00 0.00 N ATOM 0 H LYS A 14 0.656 3.456 0.322 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.887 4.229 -0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.179 2.340 -1.726 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.391 2.519 -2.482 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.166 4.042 -3.697 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.825 5.089 -2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.464 5.668 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.331 4.706 -1.142 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.281 3.957 -2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.076 2.685 -2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.231 3.320 -4.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.547 3.097 -4.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.196 4.667 -4.599 1.00 0.00 H new ATOM 228 N ALA A 15 -1.616 1.251 0.641 1.00 0.00 N ATOM 229 CA ALA A 15 -2.381 0.113 1.060 1.00 0.00 C ATOM 230 C ALA A 15 -3.392 0.493 2.121 1.00 0.00 C ATOM 231 O ALA A 15 -4.456 -0.076 2.186 1.00 0.00 O ATOM 232 CB ALA A 15 -1.488 -1.001 1.532 1.00 0.00 C ATOM 0 H ALA A 15 -0.645 1.254 0.952 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.932 -0.252 0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.098 -1.849 1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.828 -1.307 0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.890 -0.656 2.375 1.00 0.00 H new ATOM 238 N THR A 16 -3.068 1.459 2.937 1.00 0.00 N ATOM 239 CA THR A 16 -3.996 1.892 3.943 1.00 0.00 C ATOM 240 C THR A 16 -5.116 2.742 3.323 1.00 0.00 C ATOM 241 O THR A 16 -6.273 2.622 3.696 1.00 0.00 O ATOM 242 CB THR A 16 -3.308 2.640 5.102 1.00 0.00 C ATOM 243 OG1 THR A 16 -2.217 1.842 5.577 1.00 0.00 O ATOM 244 CG2 THR A 16 -4.286 2.834 6.248 1.00 0.00 C ATOM 0 H THR A 16 -2.178 1.956 2.925 1.00 0.00 H new ATOM 0 HA THR A 16 -4.440 0.994 4.373 1.00 0.00 H new ATOM 0 HB THR A 16 -2.959 3.610 4.748 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.517 1.804 4.892 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.792 3.363 7.063 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.140 3.416 5.903 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.629 1.862 6.602 1.00 0.00 H new ATOM 252 N ILE A 17 -4.781 3.612 2.384 1.00 0.00 N ATOM 253 CA ILE A 17 -5.825 4.400 1.762 1.00 0.00 C ATOM 254 C ILE A 17 -6.619 3.587 0.720 1.00 0.00 C ATOM 255 O ILE A 17 -7.813 3.475 0.830 1.00 0.00 O ATOM 256 CB ILE A 17 -5.318 5.775 1.186 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.466 6.593 0.571 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.199 5.599 0.179 1.00 0.00 C ATOM 259 CD1 ILE A 17 -7.531 7.026 1.567 1.00 0.00 C ATOM 0 H ILE A 17 -3.834 3.785 2.048 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.516 4.660 2.564 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.917 6.330 2.034 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.049 7.480 0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.938 6.002 -0.213 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.884 6.575 -0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.355 5.101 0.656 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.552 4.993 -0.656 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.302 7.597 1.050 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.979 6.145 2.027 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.076 7.647 2.339 1.00 0.00 H new ATOM 271 N PHE A 18 -5.936 3.014 -0.256 1.00 0.00 N ATOM 272 CA PHE A 18 -6.583 2.266 -1.332 1.00 0.00 C ATOM 273 C PHE A 18 -6.986 0.865 -0.904 1.00 0.00 C ATOM 274 O PHE A 18 -8.157 0.511 -0.943 1.00 0.00 O ATOM 275 CB PHE A 18 -5.704 2.222 -2.590 1.00 0.00 C ATOM 276 CG PHE A 18 -5.278 3.580 -3.065 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.942 3.855 -3.289 1.00 0.00 C ATOM 278 CD2 PHE A 18 -6.208 4.586 -3.247 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.533 5.105 -3.690 1.00 0.00 C ATOM 280 CE2 PHE A 18 -5.807 5.844 -3.655 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.464 6.104 -3.875 1.00 0.00 C ATOM 0 H PHE A 18 -4.919 3.051 -0.329 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.500 2.803 -1.575 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.817 1.622 -2.384 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.250 1.720 -3.389 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.208 3.076 -3.147 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.255 4.388 -3.069 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.485 5.303 -3.860 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.540 6.624 -3.802 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.148 7.087 -4.191 1.00 0.00 H new ATOM 291 N GLY A 19 -5.990 0.080 -0.495 1.00 0.00 N ATOM 292 CA GLY A 19 -6.204 -1.319 -0.118 1.00 0.00 C ATOM 293 C GLY A 19 -7.240 -1.471 0.968 1.00 0.00 C ATOM 294 O GLY A 19 -8.202 -2.226 0.820 1.00 0.00 O ATOM 0 H GLY A 19 -5.022 0.390 -0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.516 -1.885 -0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.261 -1.749 0.220 1.00 0.00 H new ATOM 298 N LEU A 20 -7.062 -0.743 2.041 1.00 0.00 N ATOM 299 CA LEU A 20 -8.019 -0.756 3.130 1.00 0.00 C ATOM 300 C LEU A 20 -9.387 -0.236 2.732 1.00 0.00 C ATOM 301 O LEU A 20 -10.386 -0.674 3.275 1.00 0.00 O ATOM 302 CB LEU A 20 -7.519 -0.044 4.364 1.00 0.00 C ATOM 303 CG LEU A 20 -7.180 -0.955 5.521 1.00 0.00 C ATOM 304 CD1 LEU A 20 -5.910 -1.747 5.258 1.00 0.00 C ATOM 305 CD2 LEU A 20 -7.106 -0.187 6.817 1.00 0.00 C ATOM 0 H LEU A 20 -6.261 -0.129 2.189 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.133 -1.810 3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.632 0.533 4.101 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.277 0.668 4.689 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.989 -1.679 5.618 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.699 -2.390 6.112 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.041 -2.360 4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.077 -1.060 5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.860 -0.869 7.631 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.335 0.580 6.742 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.069 0.284 7.016 1.00 0.00 H new ATOM 317 N ALA A 21 -9.438 0.687 1.785 1.00 0.00 N ATOM 318 CA ALA A 21 -10.723 1.210 1.291 1.00 0.00 C ATOM 319 C ALA A 21 -11.533 0.109 0.643 1.00 0.00 C ATOM 320 O ALA A 21 -12.748 0.148 0.636 1.00 0.00 O ATOM 321 CB ALA A 21 -10.538 2.344 0.299 1.00 0.00 C ATOM 0 H ALA A 21 -8.616 1.094 1.339 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.256 1.600 2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.513 2.696 -0.037 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.002 3.163 0.778 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.966 1.988 -0.558 1.00 0.00 H new ATOM 327 N ALA A 22 -10.858 -0.882 0.121 1.00 0.00 N ATOM 328 CA ALA A 22 -11.525 -1.990 -0.511 1.00 0.00 C ATOM 329 C ALA A 22 -12.210 -2.855 0.529 1.00 0.00 C ATOM 330 O ALA A 22 -13.231 -3.461 0.268 1.00 0.00 O ATOM 331 CB ALA A 22 -10.553 -2.810 -1.326 1.00 0.00 C ATOM 0 H ALA A 22 -9.840 -0.944 0.122 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.282 -1.593 -1.187 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.081 -3.641 -1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.106 -2.183 -2.098 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.769 -3.198 -0.675 1.00 0.00 H new ATOM 337 N TRP A 23 -11.629 -2.924 1.695 1.00 0.00 N ATOM 338 CA TRP A 23 -12.197 -3.718 2.738 1.00 0.00 C ATOM 339 C TRP A 23 -13.160 -2.922 3.606 1.00 0.00 C ATOM 340 O TRP A 23 -14.192 -3.409 3.990 1.00 0.00 O ATOM 341 CB TRP A 23 -11.118 -4.407 3.547 1.00 0.00 C ATOM 342 CG TRP A 23 -11.358 -5.882 3.628 1.00 0.00 C ATOM 343 CD1 TRP A 23 -11.481 -6.646 4.749 1.00 0.00 C ATOM 344 CD2 TRP A 23 -11.563 -6.766 2.517 1.00 0.00 C ATOM 345 NE1 TRP A 23 -11.721 -7.953 4.396 1.00 0.00 N ATOM 346 CE2 TRP A 23 -11.779 -8.049 3.037 1.00 0.00 C ATOM 347 CE3 TRP A 23 -11.576 -6.590 1.127 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -12.007 -9.156 2.222 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -11.803 -7.682 0.322 1.00 0.00 C ATOM 350 CH2 TRP A 23 -12.017 -8.951 0.872 1.00 0.00 C ATOM 0 H TRP A 23 -10.766 -2.440 1.942 1.00 0.00 H new ATOM 0 HA TRP A 23 -12.795 -4.500 2.269 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.145 -4.219 3.094 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.089 -3.985 4.552 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.402 -6.280 5.762 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -11.837 -8.729 5.048 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.411 -5.614 0.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.169 -10.138 2.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.816 -7.558 -0.751 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.194 -9.788 0.213 1.00 0.00 H new ATOM 361 N ALA A 24 -12.793 -1.716 3.936 1.00 0.00 N ATOM 362 CA ALA A 24 -13.650 -0.871 4.732 1.00 0.00 C ATOM 363 C ALA A 24 -14.816 -0.287 3.917 1.00 0.00 C ATOM 364 O ALA A 24 -15.965 -0.471 4.255 1.00 0.00 O ATOM 365 CB ALA A 24 -12.841 0.233 5.396 1.00 0.00 C ATOM 0 H ALA A 24 -11.905 -1.292 3.668 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.092 -1.496 5.508 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.503 0.861 5.992 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.082 -0.210 6.041 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.357 0.840 4.631 1.00 0.00 H new ATOM 371 N LEU A 25 -14.491 0.439 2.870 1.00 0.00 N ATOM 372 CA LEU A 25 -15.487 1.153 2.055 1.00 0.00 C ATOM 373 C LEU A 25 -16.199 0.286 1.005 1.00 0.00 C ATOM 374 O LEU A 25 -17.367 0.500 0.712 1.00 0.00 O ATOM 375 CB LEU A 25 -14.844 2.371 1.380 1.00 0.00 C ATOM 376 CG LEU A 25 -14.309 3.450 2.315 1.00 0.00 C ATOM 377 CD1 LEU A 25 -13.604 4.545 1.534 1.00 0.00 C ATOM 378 CD2 LEU A 25 -15.432 4.044 3.157 1.00 0.00 C ATOM 0 H LEU A 25 -13.531 0.560 2.548 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.263 1.466 2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.023 2.023 0.753 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.581 2.825 0.718 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.585 2.982 2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.232 5.302 2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.769 4.117 0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.305 5.003 0.836 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.026 4.811 3.816 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -16.182 4.488 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.893 3.258 3.756 1.00 0.00 H new ATOM 390 N LEU A 26 -15.490 -0.646 0.417 1.00 0.00 N ATOM 391 CA LEU A 26 -16.026 -1.435 -0.686 1.00 0.00 C ATOM 392 C LEU A 26 -16.723 -2.704 -0.215 1.00 0.00 C ATOM 393 O LEU A 26 -17.499 -3.310 -0.955 1.00 0.00 O ATOM 394 CB LEU A 26 -14.887 -1.772 -1.655 1.00 0.00 C ATOM 395 CG LEU A 26 -15.229 -2.600 -2.887 1.00 0.00 C ATOM 396 CD1 LEU A 26 -16.074 -1.814 -3.891 1.00 0.00 C ATOM 397 CD2 LEU A 26 -13.973 -3.164 -3.533 1.00 0.00 C ATOM 0 H LEU A 26 -14.534 -0.884 0.679 1.00 0.00 H new ATOM 0 HA LEU A 26 -16.786 -0.839 -1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.445 -0.835 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.117 -2.304 -1.096 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.838 -3.440 -2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -16.294 -2.444 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -17.007 -1.506 -3.419 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.524 -0.931 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.247 -3.751 -4.410 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.319 -2.345 -3.834 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.451 -3.801 -2.819 1.00 0.00 H new ATOM 409 N ALA A 27 -16.452 -3.093 0.982 1.00 0.00 N ATOM 410 CA ALA A 27 -17.028 -4.304 1.525 1.00 0.00 C ATOM 411 C ALA A 27 -18.160 -3.995 2.491 1.00 0.00 C ATOM 412 O ALA A 27 -19.303 -3.844 2.025 1.00 0.00 O ATOM 413 CB ALA A 27 -15.965 -5.160 2.181 1.00 0.00 C ATOM 414 OXT ALA A 27 -17.916 -3.918 3.704 1.00 0.00 O ATOM 0 H ALA A 27 -15.831 -2.595 1.620 1.00 0.00 H new ATOM 0 HA ALA A 27 -17.452 -4.871 0.697 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -16.422 -6.065 2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -15.210 -5.431 1.443 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -15.496 -4.601 2.991 1.00 0.00 H new TER 420 ALA A 27