USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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+ 167:sc= 0.0711 (180deg=0.0379) USER MOD Set 1.2: A 16 TYR OH : rot -112:sc= 0.0719 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 4 MET CE :methyl 171:sc= 0 (180deg=-0.0562) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 6:sc= 0.157 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 75:sc= 0.767 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.111 -2.672 1.138 1.00 0.00 N ATOM 2 CA ARG A 1 -8.835 -3.201 1.670 1.00 0.00 C ATOM 3 C ARG A 1 -7.722 -2.144 1.422 1.00 0.00 C ATOM 4 O ARG A 1 -7.226 -2.010 0.297 1.00 0.00 O ATOM 5 CB ARG A 1 -8.555 -4.588 1.029 1.00 0.00 C ATOM 6 CG ARG A 1 -7.408 -5.376 1.696 1.00 0.00 C ATOM 7 CD ARG A 1 -7.044 -6.673 0.952 1.00 0.00 C ATOM 8 NE ARG A 1 -5.922 -7.358 1.638 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.317 -8.475 1.203 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.648 -9.112 0.089 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.332 -8.961 1.925 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.868 -3.368 1.296 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.349 -1.785 1.625 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.014 -2.491 0.118 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.874 -3.368 2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.465 -5.186 1.074 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.318 -4.447 -0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.525 -4.739 1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.692 -5.621 2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.911 -7.332 0.910 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.766 -6.445 -0.077 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.583 -6.949 2.509 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.405 -8.757 -0.496 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.146 -9.957 -0.184 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.050 -8.491 2.785 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.850 -9.808 1.625 1.00 0.00 H new ATOM 25 N ILE A 2 -7.343 -1.394 2.476 1.00 0.00 N ATOM 26 CA ILE A 2 -6.293 -0.332 2.398 1.00 0.00 C ATOM 27 C ILE A 2 -5.321 -0.418 3.615 1.00 0.00 C ATOM 28 O ILE A 2 -5.697 -0.821 4.721 1.00 0.00 O ATOM 29 CB ILE A 2 -6.859 1.121 2.156 1.00 0.00 C ATOM 30 CG1 ILE A 2 -7.940 1.658 3.145 1.00 0.00 C ATOM 31 CG2 ILE A 2 -7.373 1.287 0.705 1.00 0.00 C ATOM 32 CD1 ILE A 2 -7.438 2.069 4.538 1.00 0.00 C ATOM 0 H ILE A 2 -7.748 -1.499 3.406 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.713 -0.538 1.498 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.983 1.739 2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.426 2.520 2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.704 0.890 3.268 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.757 2.298 0.568 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.554 1.112 0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.170 0.568 0.517 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.276 2.425 5.136 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.982 1.209 5.029 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.699 2.864 4.439 1.00 0.00 H new ATOM 44 N HIS A 3 -4.058 0.005 3.403 1.00 0.00 N ATOM 45 CA HIS A 3 -3.067 0.204 4.495 1.00 0.00 C ATOM 46 C HIS A 3 -3.343 1.542 5.243 1.00 0.00 C ATOM 47 O HIS A 3 -3.642 1.534 6.440 1.00 0.00 O ATOM 48 CB HIS A 3 -1.632 0.097 3.891 1.00 0.00 C ATOM 49 CG HIS A 3 -0.462 -0.199 4.838 1.00 0.00 C ATOM 50 ND1 HIS A 3 -0.519 -0.322 6.225 1.00 0.00 N ATOM 51 CD2 HIS A 3 0.861 -0.341 4.386 1.00 0.00 C ATOM 52 CE1 HIS A 3 0.814 -0.525 6.479 1.00 0.00 C ATOM 53 NE2 HIS A 3 1.715 -0.545 5.451 1.00 0.00 N ATOM 0 H HIS A 3 -3.692 0.219 2.476 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.157 -0.574 5.254 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.649 -0.684 3.131 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.416 1.035 3.380 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.167 -0.297 3.351 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.153 -0.669 7.494 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.727 -0.674 5.467 1.00 0.00 H new ATOM 61 N MET A 4 -3.255 2.668 4.509 1.00 0.00 N ATOM 62 CA MET A 4 -3.610 4.017 5.022 1.00 0.00 C ATOM 63 C MET A 4 -3.902 4.906 3.772 1.00 0.00 C ATOM 64 O MET A 4 -4.976 4.803 3.177 1.00 0.00 O ATOM 65 CB MET A 4 -2.545 4.539 6.044 1.00 0.00 C ATOM 66 CG MET A 4 -2.939 5.806 6.823 1.00 0.00 C ATOM 67 SD MET A 4 -1.532 6.396 7.794 1.00 0.00 S ATOM 68 CE MET A 4 -0.532 7.229 6.537 1.00 0.00 C ATOM 0 H MET A 4 -2.935 2.674 3.540 1.00 0.00 H new ATOM 0 HA MET A 4 -4.514 4.023 5.631 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.334 3.745 6.760 1.00 0.00 H new ATOM 0 HB3 MET A 4 -1.618 4.738 5.506 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.265 6.582 6.131 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.781 5.592 7.481 1.00 0.00 H new ATOM 0 HE1 MET A 4 0.280 7.774 7.020 1.00 0.00 H new ATOM 0 HE2 MET A 4 -0.116 6.489 5.854 1.00 0.00 H new ATOM 0 HE3 MET A 4 -1.156 7.927 5.979 1.00 0.00 H new ATOM 78 N VAL A 5 -2.932 5.755 3.409 1.00 0.00 N ATOM 79 CA VAL A 5 -2.876 6.580 2.189 1.00 0.00 C ATOM 80 C VAL A 5 -1.455 7.212 2.362 1.00 0.00 C ATOM 81 O VAL A 5 -1.226 8.252 2.987 1.00 0.00 O ATOM 82 CB VAL A 5 -3.941 7.648 1.815 1.00 0.00 C ATOM 83 CG1 VAL A 5 -5.182 7.098 1.080 1.00 0.00 C ATOM 84 CG2 VAL A 5 -4.388 8.602 2.948 1.00 0.00 C ATOM 0 H VAL A 5 -2.110 5.895 3.996 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.101 5.934 1.341 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.365 8.251 1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.868 7.917 0.861 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.873 6.625 0.148 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.683 6.364 1.711 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.132 9.300 2.564 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.821 8.022 3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.526 9.158 3.317 1.00 0.00 H new ATOM 94 N TYR A 6 -0.516 6.468 1.809 1.00 0.00 N ATOM 95 CA TYR A 6 0.943 6.675 1.954 1.00 0.00 C ATOM 96 C TYR A 6 1.473 7.447 0.716 1.00 0.00 C ATOM 97 O TYR A 6 1.908 8.597 0.819 1.00 0.00 O ATOM 98 CB TYR A 6 1.584 5.259 2.106 1.00 0.00 C ATOM 99 CG TYR A 6 1.639 4.679 3.525 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.687 5.011 4.390 1.00 0.00 C ATOM 101 CD2 TYR A 6 0.656 3.778 3.949 1.00 0.00 C ATOM 102 CE1 TYR A 6 2.749 4.448 5.663 1.00 0.00 C ATOM 103 CE2 TYR A 6 0.720 3.222 5.224 1.00 0.00 C ATOM 104 CZ TYR A 6 1.767 3.554 6.079 1.00 0.00 C ATOM 105 OH TYR A 6 1.823 2.999 7.330 1.00 0.00 O ATOM 0 H TYR A 6 -0.740 5.666 1.220 1.00 0.00 H new ATOM 0 HA TYR A 6 1.198 7.276 2.827 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.029 4.564 1.475 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.601 5.302 1.716 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.450 5.705 4.070 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.154 3.513 3.286 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.560 4.706 6.328 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.044 2.532 5.550 1.00 0.00 H new ATOM 0 HH TYR A 6 1.059 2.399 7.456 1.00 0.00 H new ATOM 115 N SER A 7 1.430 6.760 -0.433 1.00 0.00 N ATOM 116 CA SER A 7 1.902 7.293 -1.740 1.00 0.00 C ATOM 117 C SER A 7 1.075 6.746 -2.933 1.00 0.00 C ATOM 118 O SER A 7 0.442 7.525 -3.651 1.00 0.00 O ATOM 119 CB SER A 7 3.431 7.098 -1.929 1.00 0.00 C ATOM 120 OG SER A 7 4.172 7.914 -1.030 1.00 0.00 O ATOM 0 H SER A 7 1.065 5.809 -0.494 1.00 0.00 H new ATOM 0 HA SER A 7 1.729 8.369 -1.724 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.689 6.051 -1.769 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.706 7.341 -2.955 1.00 0.00 H new ATOM 0 HG SER A 7 3.557 8.362 -0.412 1.00 0.00 H new ATOM 126 N LYS A 8 1.122 5.423 -3.161 1.00 0.00 N ATOM 127 CA LYS A 8 0.563 4.771 -4.380 1.00 0.00 C ATOM 128 C LYS A 8 -0.222 3.473 -4.020 1.00 0.00 C ATOM 129 O LYS A 8 -0.253 2.984 -2.886 1.00 0.00 O ATOM 130 CB LYS A 8 1.751 4.582 -5.378 1.00 0.00 C ATOM 131 CG LYS A 8 1.464 4.073 -6.809 1.00 0.00 C ATOM 132 CD LYS A 8 2.683 4.186 -7.745 1.00 0.00 C ATOM 133 CE LYS A 8 2.396 3.626 -9.150 1.00 0.00 C ATOM 134 NZ LYS A 8 3.583 3.734 -10.017 1.00 0.00 N ATOM 0 H LYS A 8 1.548 4.764 -2.509 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.191 5.387 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.259 5.542 -5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.457 3.889 -4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.145 3.032 -6.761 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.635 4.641 -7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.979 5.232 -7.827 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.525 3.649 -7.308 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.091 2.582 -9.074 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.564 4.169 -9.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.362 3.349 -10.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.857 4.733 -10.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.368 3.196 -9.599 1.00 0.00 H new ATOM 147 N ARG A 9 -0.863 2.933 -5.063 1.00 0.00 N ATOM 148 CA ARG A 9 -1.513 1.591 -5.035 1.00 0.00 C ATOM 149 C ARG A 9 -0.435 0.469 -5.042 1.00 0.00 C ATOM 150 O ARG A 9 -0.048 -0.002 -3.971 1.00 0.00 O ATOM 151 CB ARG A 9 -2.584 1.493 -6.160 1.00 0.00 C ATOM 152 CG ARG A 9 -3.894 2.258 -5.870 1.00 0.00 C ATOM 153 CD ARG A 9 -4.920 2.141 -7.010 1.00 0.00 C ATOM 154 NE ARG A 9 -6.150 2.897 -6.673 1.00 0.00 N ATOM 155 CZ ARG A 9 -7.215 3.031 -7.481 1.00 0.00 C ATOM 156 NH1 ARG A 9 -7.299 2.498 -8.693 1.00 0.00 N ATOM 157 NH2 ARG A 9 -8.235 3.733 -7.042 1.00 0.00 N ATOM 0 H ARG A 9 -0.953 3.407 -5.962 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.062 1.447 -4.105 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.154 1.873 -7.087 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.822 0.442 -6.327 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.336 1.876 -4.950 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.665 3.310 -5.701 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.491 2.525 -7.936 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.165 1.093 -7.182 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.191 3.349 -5.760 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.524 1.947 -9.063 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.138 2.639 -9.255 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.202 4.156 -6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.060 3.855 -7.629 1.00 0.00 H new ATOM 170 N SER A 10 0.092 0.091 -6.221 1.00 0.00 N ATOM 171 CA SER A 10 1.317 -0.748 -6.325 1.00 0.00 C ATOM 172 C SER A 10 2.559 0.144 -6.034 1.00 0.00 C ATOM 173 O SER A 10 2.944 0.967 -6.871 1.00 0.00 O ATOM 174 CB SER A 10 1.367 -1.400 -7.725 1.00 0.00 C ATOM 175 OG SER A 10 2.437 -2.338 -7.803 1.00 0.00 O ATOM 0 H SER A 10 -0.308 0.351 -7.123 1.00 0.00 H new ATOM 0 HA SER A 10 1.309 -1.555 -5.592 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.421 -1.901 -7.933 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.495 -0.630 -8.486 1.00 0.00 H new ATOM 0 HG SER A 10 2.196 -3.151 -7.312 1.00 0.00 H new ATOM 181 N GLY A 11 3.128 0.024 -4.822 1.00 0.00 N ATOM 182 CA GLY A 11 4.176 0.967 -4.354 1.00 0.00 C ATOM 183 C GLY A 11 5.158 0.320 -3.371 1.00 0.00 C ATOM 184 O GLY A 11 5.214 0.725 -2.210 1.00 0.00 O ATOM 0 H GLY A 11 2.888 -0.705 -4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.727 1.347 -5.214 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.701 1.823 -3.876 1.00 0.00 H new ATOM 188 N LYS A 12 5.895 -0.671 -3.903 1.00 0.00 N ATOM 189 CA LYS A 12 6.797 -1.625 -3.180 1.00 0.00 C ATOM 190 C LYS A 12 7.077 -1.519 -1.633 1.00 0.00 C ATOM 191 O LYS A 12 6.726 -2.493 -0.959 1.00 0.00 O ATOM 192 CB LYS A 12 8.087 -1.894 -4.010 1.00 0.00 C ATOM 193 CG LYS A 12 7.924 -2.528 -5.418 1.00 0.00 C ATOM 194 CD LYS A 12 7.217 -3.901 -5.509 1.00 0.00 C ATOM 195 CE LYS A 12 7.917 -5.041 -4.746 1.00 0.00 C ATOM 196 NZ LYS A 12 7.228 -6.325 -4.966 1.00 0.00 N ATOM 0 H LYS A 12 5.886 -0.850 -4.907 1.00 0.00 H new ATOM 0 HA LYS A 12 6.138 -2.491 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.613 -0.946 -4.128 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.733 -2.546 -3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.372 -1.824 -6.041 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.917 -2.632 -5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.202 -3.797 -5.126 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.135 -4.182 -6.559 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.954 -5.120 -5.074 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.936 -4.812 -3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.830 -7.104 -4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.330 -6.332 -4.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.037 -6.447 -5.981 1.00 0.00 H new ATOM 209 N PRO A 13 7.643 -0.449 -1.000 1.00 0.00 N ATOM 210 CA PRO A 13 7.715 -0.363 0.485 1.00 0.00 C ATOM 211 C PRO A 13 6.409 0.114 1.211 1.00 0.00 C ATOM 212 O PRO A 13 5.854 -0.625 2.028 1.00 0.00 O ATOM 213 CB PRO A 13 8.948 0.549 0.676 1.00 0.00 C ATOM 214 CG PRO A 13 8.987 1.455 -0.561 1.00 0.00 C ATOM 215 CD PRO A 13 8.446 0.578 -1.693 1.00 0.00 C ATOM 0 HA PRO A 13 7.812 -1.338 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.863 1.137 1.590 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.862 -0.040 0.760 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.374 2.345 -0.421 1.00 0.00 H new ATOM 0 HG3 PRO A 13 10.001 1.796 -0.772 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.839 1.156 -2.390 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.254 0.129 -2.271 1.00 0.00 H new ATOM 223 N ARG A 14 5.960 1.347 0.931 1.00 0.00 N ATOM 224 CA ARG A 14 4.990 2.102 1.790 1.00 0.00 C ATOM 225 C ARG A 14 3.485 1.999 1.500 1.00 0.00 C ATOM 226 O ARG A 14 2.672 1.561 2.317 1.00 0.00 O ATOM 227 CB ARG A 14 5.497 3.562 1.950 1.00 0.00 C ATOM 228 CG ARG A 14 5.464 4.557 0.755 1.00 0.00 C ATOM 229 CD ARG A 14 6.036 5.952 1.069 1.00 0.00 C ATOM 230 NE ARG A 14 5.119 6.741 1.931 1.00 0.00 N ATOM 231 CZ ARG A 14 5.293 8.029 2.265 1.00 0.00 C ATOM 232 NH1 ARG A 14 6.312 8.771 1.855 1.00 0.00 N ATOM 233 NH2 ARG A 14 4.394 8.589 3.046 1.00 0.00 N ATOM 0 H ARG A 14 6.251 1.865 0.102 1.00 0.00 H new ATOM 0 HA ARG A 14 5.000 1.569 2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.920 4.013 2.757 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.531 3.505 2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.025 4.127 -0.075 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.433 4.668 0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.001 5.846 1.565 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.214 6.490 0.138 1.00 0.00 H new ATOM 0 HE ARG A 14 4.293 6.267 2.297 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.025 8.367 1.247 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.383 9.746 2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.597 8.046 3.377 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.494 9.566 3.320 1.00 0.00 H new ATOM 246 N GLY A 15 3.181 2.419 0.283 1.00 0.00 N ATOM 247 CA GLY A 15 1.864 2.167 -0.348 1.00 0.00 C ATOM 248 C GLY A 15 1.547 0.711 -0.754 1.00 0.00 C ATOM 249 O GLY A 15 0.460 0.464 -1.277 1.00 0.00 O ATOM 0 H GLY A 15 3.827 2.944 -0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.089 2.503 0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.791 2.791 -1.239 1.00 0.00 H new ATOM 253 N TYR A 16 2.469 -0.236 -0.508 1.00 0.00 N ATOM 254 CA TYR A 16 2.291 -1.652 -0.926 1.00 0.00 C ATOM 255 C TYR A 16 1.436 -2.486 0.055 1.00 0.00 C ATOM 256 O TYR A 16 0.461 -3.102 -0.373 1.00 0.00 O ATOM 257 CB TYR A 16 3.688 -2.274 -1.162 1.00 0.00 C ATOM 258 CG TYR A 16 3.765 -3.666 -1.813 1.00 0.00 C ATOM 259 CD1 TYR A 16 3.447 -3.841 -3.165 1.00 0.00 C ATOM 260 CD2 TYR A 16 4.268 -4.748 -1.082 1.00 0.00 C ATOM 261 CE1 TYR A 16 3.630 -5.080 -3.773 1.00 0.00 C ATOM 262 CE2 TYR A 16 4.457 -5.983 -1.694 1.00 0.00 C ATOM 263 CZ TYR A 16 4.133 -6.150 -3.038 1.00 0.00 C ATOM 264 OH TYR A 16 4.301 -7.373 -3.635 1.00 0.00 O ATOM 0 H TYR A 16 3.347 -0.054 -0.022 1.00 0.00 H new ATOM 0 HA TYR A 16 1.720 -1.665 -1.854 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.259 -1.584 -1.784 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.195 -2.329 -0.199 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.058 -3.012 -3.738 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.511 -4.624 -0.037 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.382 -5.211 -4.816 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.855 -6.812 -1.127 1.00 0.00 H new ATOM 0 HH TYR A 16 3.666 -8.014 -3.253 1.00 0.00 H new ATOM 274 N ALA A 17 1.847 -2.541 1.334 1.00 0.00 N ATOM 275 CA ALA A 17 1.493 -3.659 2.264 1.00 0.00 C ATOM 276 C ALA A 17 0.054 -3.974 2.746 1.00 0.00 C ATOM 277 O ALA A 17 -0.160 -4.901 3.529 1.00 0.00 O ATOM 278 CB ALA A 17 2.570 -3.753 3.362 1.00 0.00 C ATOM 0 H ALA A 17 2.431 -1.823 1.762 1.00 0.00 H new ATOM 0 HA ALA A 17 1.481 -4.496 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.322 -4.565 4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.540 -3.947 2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.610 -2.814 3.913 1.00 0.00 H new ATOM 284 N PHE A 18 -0.898 -3.216 2.219 1.00 0.00 N ATOM 285 CA PHE A 18 -2.369 -3.524 2.323 1.00 0.00 C ATOM 286 C PHE A 18 -3.415 -2.896 1.355 1.00 0.00 C ATOM 287 O PHE A 18 -4.584 -3.279 1.293 1.00 0.00 O ATOM 288 CB PHE A 18 -2.884 -3.370 3.779 1.00 0.00 C ATOM 289 CG PHE A 18 -3.158 -4.657 4.568 1.00 0.00 C ATOM 290 CD1 PHE A 18 -4.217 -5.493 4.200 1.00 0.00 C ATOM 291 CD2 PHE A 18 -2.386 -4.981 5.689 1.00 0.00 C ATOM 292 CE1 PHE A 18 -4.487 -6.648 4.930 1.00 0.00 C ATOM 293 CE2 PHE A 18 -2.655 -6.139 6.416 1.00 0.00 C ATOM 294 CZ PHE A 18 -3.705 -6.972 6.035 1.00 0.00 C ATOM 0 H PHE A 18 -0.700 -2.361 1.700 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.330 -4.552 1.963 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.153 -2.783 4.335 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.806 -2.789 3.751 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.828 -5.242 3.346 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.578 -4.331 5.992 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.303 -7.292 4.639 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.050 -6.391 7.274 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.912 -7.870 6.598 1.00 0.00 H new ATOM 304 N ILE A 19 -2.904 -1.967 0.603 1.00 0.00 N ATOM 305 CA ILE A 19 -3.601 -1.330 -0.563 1.00 0.00 C ATOM 306 C ILE A 19 -3.598 -2.276 -1.807 1.00 0.00 C ATOM 307 O ILE A 19 -4.666 -2.693 -2.262 1.00 0.00 O ATOM 308 CB ILE A 19 -3.047 0.112 -0.894 1.00 0.00 C ATOM 309 CG1 ILE A 19 -2.949 1.063 0.338 1.00 0.00 C ATOM 310 CG2 ILE A 19 -3.870 0.773 -2.032 1.00 0.00 C ATOM 311 CD1 ILE A 19 -2.296 2.439 0.122 1.00 0.00 C ATOM 0 H ILE A 19 -1.967 -1.595 0.757 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.641 -1.181 -0.272 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.021 -0.042 -1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.957 1.225 0.719 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.392 0.545 1.119 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.470 1.765 -2.242 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.807 0.159 -2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.912 0.860 -1.724 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.296 2.993 1.061 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.270 2.305 -0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.859 2.995 -0.627 1.00 0.00 H new ATOM 323 N GLU A 20 -2.405 -2.600 -2.323 1.00 0.00 N ATOM 324 CA GLU A 20 -2.241 -3.637 -3.391 1.00 0.00 C ATOM 325 C GLU A 20 -1.964 -5.063 -2.852 1.00 0.00 C ATOM 326 O GLU A 20 -2.524 -6.042 -3.352 1.00 0.00 O ATOM 327 CB GLU A 20 -1.074 -3.187 -4.305 1.00 0.00 C ATOM 328 CG GLU A 20 -0.924 -3.937 -5.654 1.00 0.00 C ATOM 329 CD GLU A 20 0.302 -4.852 -5.726 1.00 0.00 C ATOM 330 OE1 GLU A 20 1.350 -4.525 -6.280 1.00 0.00 O ATOM 331 OE2 GLU A 20 0.096 -6.055 -5.104 1.00 0.00 O ATOM 0 H GLU A 20 -1.529 -2.168 -2.028 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.185 -3.709 -3.931 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.196 -2.125 -4.517 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.143 -3.296 -3.749 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.820 -4.533 -5.828 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.866 -3.205 -6.460 1.00 0.00 H new ATOM 339 N TYR A 21 -1.096 -5.135 -1.836 1.00 0.00 N ATOM 340 CA TYR A 21 -0.665 -6.417 -1.224 1.00 0.00 C ATOM 341 C TYR A 21 -1.464 -6.662 0.082 1.00 0.00 C ATOM 342 O TYR A 21 -0.983 -6.610 1.212 1.00 0.00 O ATOM 343 CB TYR A 21 0.878 -6.372 -1.078 1.00 0.00 C ATOM 344 CG TYR A 21 1.557 -7.683 -0.655 1.00 0.00 C ATOM 345 CD1 TYR A 21 1.773 -8.697 -1.594 1.00 0.00 C ATOM 346 CD2 TYR A 21 2.022 -7.849 0.654 1.00 0.00 C ATOM 347 CE1 TYR A 21 2.441 -9.863 -1.227 1.00 0.00 C ATOM 348 CE2 TYR A 21 2.689 -9.016 1.020 1.00 0.00 C ATOM 349 CZ TYR A 21 2.899 -10.022 0.080 1.00 0.00 C ATOM 350 OH TYR A 21 3.558 -11.166 0.441 1.00 0.00 O ATOM 351 OXT TYR A 21 -2.778 -6.960 -0.169 1.00 0.00 O ATOM 0 H TYR A 21 -0.668 -4.313 -1.409 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.889 -7.285 -1.844 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.303 -6.058 -2.031 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.131 -5.604 -0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.420 -8.575 -2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.863 -7.069 1.384 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.604 -10.644 -1.955 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.043 -9.141 2.033 1.00 0.00 H new ATOM 0 HH TYR A 21 3.810 -11.114 1.387 1.00 0.00 H new TER 362 TYR A 21