USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 hydrogens (5 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 4 LYS NZ :NH3+ 135:sc= 0.7 (180deg=0) USER MOD Set 1.2: A 20 TYR OH : rot 180:sc= 0.61 USER MOD Single : A 3 LYS NZ :NH3+ -165:sc= -0.0609 (180deg=-0.306) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= 0.0705 (180deg=-0.249) USER MOD Single : A 11 ASN : amide:sc= -1.11 K(o=-1.1,f=-0.019) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00497 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= -0.017 (180deg=-0.115) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 14.524 -3.645 4.180 1.00 0.00 C HETATM 2 O ACE A 0 14.271 -3.281 5.332 1.00 0.00 O HETATM 3 CH3 ACE A 0 15.257 -2.742 3.228 1.00 0.00 C HETATM 0 H1 ACE A 0 16.182 -3.222 2.910 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.632 -2.547 2.357 1.00 0.00 H new HETATM 0 H3 ACE A 0 15.489 -1.800 3.726 1.00 0.00 H new ATOM 7 N PRO A 1 14.151 -4.844 3.717 1.00 0.00 N ATOM 8 CA PRO A 1 13.106 -5.010 2.703 1.00 0.00 C ATOM 9 C PRO A 1 11.793 -4.360 3.133 1.00 0.00 C ATOM 10 O PRO A 1 11.252 -4.681 4.195 1.00 0.00 O ATOM 11 CB PRO A 1 12.941 -6.533 2.600 1.00 0.00 C ATOM 12 CG PRO A 1 14.220 -7.101 3.101 1.00 0.00 C ATOM 13 CD PRO A 1 14.732 -6.132 4.135 1.00 0.00 C ATOM 0 HA PRO A 1 13.371 -4.537 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 1 12.097 -6.878 3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 1 12.751 -6.839 1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 1 14.064 -8.088 3.536 1.00 0.00 H new ATOM 0 HG3 PRO A 1 14.938 -7.220 2.289 1.00 0.00 H new ATOM 0 HD2 PRO A 1 14.411 -6.410 5.139 1.00 0.00 H new ATOM 0 HD3 PRO A 1 15.821 -6.096 4.147 1.00 0.00 H new ATOM 21 N PRO A 2 11.277 -3.423 2.325 1.00 0.00 N ATOM 22 CA PRO A 2 10.019 -2.740 2.624 1.00 0.00 C ATOM 23 C PRO A 2 8.813 -3.638 2.376 1.00 0.00 C ATOM 24 O PRO A 2 8.750 -4.344 1.367 1.00 0.00 O ATOM 25 CB PRO A 2 10.021 -1.552 1.662 1.00 0.00 C ATOM 26 CG PRO A 2 10.884 -1.964 0.520 1.00 0.00 C ATOM 27 CD PRO A 2 11.880 -2.961 1.059 1.00 0.00 C ATOM 0 HA PRO A 2 9.945 -2.447 3.671 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.011 -1.318 1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.411 -0.657 2.145 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.285 -2.408 -0.275 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.395 -1.102 0.091 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.032 -3.788 0.365 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.854 -2.501 1.226 1.00 0.00 H new ATOM 35 N LYS A 3 7.861 -3.605 3.295 1.00 0.00 N ATOM 36 CA LYS A 3 6.702 -4.480 3.222 1.00 0.00 C ATOM 37 C LYS A 3 5.617 -3.866 2.352 1.00 0.00 C ATOM 38 O LYS A 3 5.209 -2.725 2.565 1.00 0.00 O ATOM 39 CB LYS A 3 6.149 -4.751 4.625 1.00 0.00 C ATOM 40 CG LYS A 3 4.968 -5.711 4.654 1.00 0.00 C ATOM 41 CD LYS A 3 5.367 -7.112 4.215 1.00 0.00 C ATOM 42 CE LYS A 3 4.191 -8.074 4.282 1.00 0.00 C ATOM 43 NZ LYS A 3 3.619 -8.167 5.653 1.00 0.00 N ATOM 0 H LYS A 3 7.868 -2.981 4.101 1.00 0.00 H new ATOM 0 HA LYS A 3 7.018 -5.422 2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.948 -5.156 5.246 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.845 -3.805 5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.556 -5.750 5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.179 -5.337 4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.753 -7.079 3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.174 -7.477 4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.416 -7.747 3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.514 -9.063 3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.002 -9.002 5.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.390 -8.253 6.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.065 -7.311 5.857 1.00 0.00 H new ATOM 57 N LYS A 4 5.163 -4.622 1.369 1.00 0.00 N ATOM 58 CA LYS A 4 4.067 -4.188 0.521 1.00 0.00 C ATOM 59 C LYS A 4 2.756 -4.319 1.288 1.00 0.00 C ATOM 60 O LYS A 4 2.447 -5.392 1.812 1.00 0.00 O ATOM 61 CB LYS A 4 4.023 -5.025 -0.766 1.00 0.00 C ATOM 62 CG LYS A 4 2.854 -4.693 -1.689 1.00 0.00 C ATOM 63 CD LYS A 4 2.854 -5.592 -2.917 1.00 0.00 C ATOM 64 CE LYS A 4 1.535 -5.525 -3.679 1.00 0.00 C ATOM 65 NZ LYS A 4 1.277 -4.183 -4.261 1.00 0.00 N ATOM 0 H LYS A 4 5.537 -5.542 1.137 1.00 0.00 H new ATOM 0 HA LYS A 4 4.217 -3.145 0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.955 -4.880 -1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.971 -6.080 -0.498 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.915 -4.810 -1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.915 -3.650 -1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.669 -5.300 -3.579 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.044 -6.621 -2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.543 -6.267 -4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.718 -5.788 -3.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.943 -4.288 -5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.552 -3.694 -3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.155 -3.626 -4.252 1.00 0.00 H new ATOM 79 N PRO A 5 1.972 -3.235 1.389 1.00 0.00 N ATOM 80 CA PRO A 5 0.713 -3.263 2.125 1.00 0.00 C ATOM 81 C PRO A 5 -0.304 -4.177 1.458 1.00 0.00 C ATOM 82 O PRO A 5 -0.253 -4.402 0.245 1.00 0.00 O ATOM 83 CB PRO A 5 0.225 -1.811 2.103 1.00 0.00 C ATOM 84 CG PRO A 5 1.371 -0.993 1.610 1.00 0.00 C ATOM 85 CD PRO A 5 2.235 -1.914 0.794 1.00 0.00 C ATOM 0 HA PRO A 5 0.844 -3.650 3.136 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.641 -1.701 1.450 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.083 -1.489 3.098 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.019 -0.156 1.007 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.933 -0.571 2.443 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.967 -1.887 -0.262 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.289 -1.644 0.862 1.00 0.00 H new ATOM 93 N LYS A 6 -1.204 -4.719 2.257 1.00 0.00 N ATOM 94 CA LYS A 6 -2.250 -5.590 1.750 1.00 0.00 C ATOM 95 C LYS A 6 -3.223 -4.789 0.899 1.00 0.00 C ATOM 96 O LYS A 6 -3.955 -3.945 1.413 1.00 0.00 O ATOM 97 CB LYS A 6 -2.992 -6.248 2.910 1.00 0.00 C ATOM 98 CG LYS A 6 -2.093 -7.070 3.818 1.00 0.00 C ATOM 99 CD LYS A 6 -2.849 -7.594 5.028 1.00 0.00 C ATOM 100 CE LYS A 6 -3.926 -8.591 4.629 1.00 0.00 C ATOM 101 NZ LYS A 6 -4.714 -9.050 5.802 1.00 0.00 N ATOM 0 H LYS A 6 -1.232 -4.571 3.266 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.796 -6.367 1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.483 -5.475 3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.777 -6.891 2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.677 -7.907 3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.253 -6.459 4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.150 -8.069 5.716 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.305 -6.760 5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.594 -8.133 3.899 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.464 -9.450 4.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.438 -9.728 5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.081 -9.510 6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.175 -8.233 6.251 1.00 0.00 H new ATOM 115 N LYS A 7 -3.216 -5.039 -0.399 1.00 0.00 N ATOM 116 CA LYS A 7 -4.077 -4.305 -1.312 1.00 0.00 C ATOM 117 C LYS A 7 -5.521 -4.777 -1.191 1.00 0.00 C ATOM 118 O LYS A 7 -5.812 -5.959 -1.381 1.00 0.00 O ATOM 119 CB LYS A 7 -3.606 -4.461 -2.763 1.00 0.00 C ATOM 120 CG LYS A 7 -4.481 -3.703 -3.753 1.00 0.00 C ATOM 121 CD LYS A 7 -4.081 -3.983 -5.193 1.00 0.00 C ATOM 122 CE LYS A 7 -5.104 -3.417 -6.170 1.00 0.00 C ATOM 123 NZ LYS A 7 -6.460 -3.987 -5.943 1.00 0.00 N ATOM 0 H LYS A 7 -2.626 -5.742 -0.844 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.022 -3.252 -1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.579 -4.106 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.600 -5.519 -3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.524 -3.984 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.408 -2.633 -3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.103 -3.546 -5.393 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.986 -5.058 -5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.144 -2.333 -6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.787 -3.629 -7.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.049 -3.828 -6.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.382 -5.008 -5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.898 -3.523 -5.122 1.00 0.00 H new ATOM 137 N PRO A 8 -6.437 -3.864 -0.841 1.00 0.00 N ATOM 138 CA PRO A 8 -7.873 -4.149 -0.837 1.00 0.00 C ATOM 139 C PRO A 8 -8.401 -4.367 -2.254 1.00 0.00 C ATOM 140 O PRO A 8 -7.868 -3.803 -3.218 1.00 0.00 O ATOM 141 CB PRO A 8 -8.496 -2.891 -0.220 1.00 0.00 C ATOM 142 CG PRO A 8 -7.371 -2.128 0.385 1.00 0.00 C ATOM 143 CD PRO A 8 -6.149 -2.492 -0.397 1.00 0.00 C ATOM 0 HA PRO A 8 -8.112 -5.059 -0.286 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.007 -2.297 -0.978 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.239 -3.153 0.533 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.558 -1.055 0.337 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.249 -2.383 1.438 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.994 -1.819 -1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.249 -2.447 0.216 1.00 0.00 H new ATOM 151 N GLY A 9 -9.434 -5.189 -2.387 1.00 0.00 N ATOM 152 CA GLY A 9 -9.975 -5.465 -3.698 1.00 0.00 C ATOM 153 C GLY A 9 -11.489 -5.404 -3.747 1.00 0.00 C ATOM 154 O GLY A 9 -12.072 -4.322 -3.843 1.00 0.00 O ATOM 0 H GLY A 9 -9.902 -5.665 -1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.566 -4.748 -4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.648 -6.454 -4.018 1.00 0.00 H new ATOM 158 N ASP A 10 -12.128 -6.562 -3.660 1.00 0.00 N ATOM 159 CA ASP A 10 -13.571 -6.662 -3.882 1.00 0.00 C ATOM 160 C ASP A 10 -14.364 -6.283 -2.636 1.00 0.00 C ATOM 161 O ASP A 10 -15.417 -5.646 -2.724 1.00 0.00 O ATOM 162 CB ASP A 10 -13.945 -8.078 -4.335 1.00 0.00 C ATOM 163 CG ASP A 10 -15.424 -8.228 -4.626 1.00 0.00 C ATOM 164 OD1 ASP A 10 -16.099 -9.014 -3.929 1.00 0.00 O ATOM 165 OD2 ASP A 10 -15.925 -7.565 -5.558 1.00 0.00 O ATOM 0 H ASP A 10 -11.674 -7.448 -3.437 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.830 -5.953 -4.668 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.376 -8.331 -5.229 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.657 -8.790 -3.562 1.00 0.00 H new ATOM 170 N ASN A 11 -13.850 -6.652 -1.476 1.00 0.00 N ATOM 171 CA ASN A 11 -14.546 -6.389 -0.222 1.00 0.00 C ATOM 172 C ASN A 11 -13.833 -5.307 0.570 1.00 0.00 C ATOM 173 O ASN A 11 -13.206 -5.577 1.596 1.00 0.00 O ATOM 174 CB ASN A 11 -14.682 -7.666 0.615 1.00 0.00 C ATOM 175 CG ASN A 11 -15.606 -8.684 -0.025 1.00 0.00 C ATOM 176 OD1 ASN A 11 -15.363 -9.890 0.045 1.00 0.00 O ATOM 177 ND2 ASN A 11 -16.687 -8.211 -0.628 1.00 0.00 N ATOM 0 H ASN A 11 -12.957 -7.133 -1.373 1.00 0.00 H new ATOM 0 HA ASN A 11 -15.549 -6.037 -0.465 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.697 -8.111 0.755 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.059 -7.409 1.605 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -17.354 -8.853 -1.056 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -16.852 -7.205 -0.664 1.00 0.00 H new ATOM 184 N ALA A 12 -13.915 -4.083 0.066 1.00 0.00 N ATOM 185 CA ALA A 12 -13.303 -2.938 0.716 1.00 0.00 C ATOM 186 C ALA A 12 -13.907 -1.644 0.196 1.00 0.00 C ATOM 187 O ALA A 12 -14.378 -1.579 -0.945 1.00 0.00 O ATOM 188 CB ALA A 12 -11.800 -2.943 0.502 1.00 0.00 C ATOM 0 H ALA A 12 -14.405 -3.859 -0.800 1.00 0.00 H new ATOM 0 HA ALA A 12 -13.500 -3.006 1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.359 -2.077 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.376 -3.855 0.921 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.584 -2.900 -0.566 1.00 0.00 H new ATOM 194 N THR A 13 -13.901 -0.625 1.036 1.00 0.00 N ATOM 195 CA THR A 13 -14.427 0.673 0.668 1.00 0.00 C ATOM 196 C THR A 13 -13.374 1.487 -0.082 1.00 0.00 C ATOM 197 O THR A 13 -12.175 1.267 0.098 1.00 0.00 O ATOM 198 CB THR A 13 -14.883 1.445 1.918 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.824 1.486 2.883 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.111 0.796 2.531 1.00 0.00 C ATOM 0 H THR A 13 -13.533 -0.675 1.986 1.00 0.00 H new ATOM 0 HA THR A 13 -15.285 0.516 0.015 1.00 0.00 H new ATOM 0 HB THR A 13 -15.139 2.462 1.619 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.122 1.981 3.675 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.417 1.358 3.414 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.923 0.793 1.803 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.876 -0.229 2.817 1.00 0.00 H new ATOM 208 N PRO A 14 -13.801 2.427 -0.946 1.00 0.00 N ATOM 209 CA PRO A 14 -12.881 3.318 -1.669 1.00 0.00 C ATOM 210 C PRO A 14 -11.937 4.063 -0.728 1.00 0.00 C ATOM 211 O PRO A 14 -10.791 4.353 -1.078 1.00 0.00 O ATOM 212 CB PRO A 14 -13.824 4.296 -2.372 1.00 0.00 C ATOM 213 CG PRO A 14 -15.087 3.540 -2.543 1.00 0.00 C ATOM 214 CD PRO A 14 -15.209 2.679 -1.313 1.00 0.00 C ATOM 0 HA PRO A 14 -12.227 2.771 -2.349 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.978 5.196 -1.776 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.420 4.615 -3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.938 4.214 -2.636 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -15.061 2.932 -3.447 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.750 3.188 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.745 1.753 -1.520 1.00 0.00 H new ATOM 222 N GLU A 15 -12.426 4.355 0.471 1.00 0.00 N ATOM 223 CA GLU A 15 -11.630 5.021 1.493 1.00 0.00 C ATOM 224 C GLU A 15 -10.448 4.146 1.907 1.00 0.00 C ATOM 225 O GLU A 15 -9.347 4.641 2.153 1.00 0.00 O ATOM 226 CB GLU A 15 -12.508 5.339 2.705 1.00 0.00 C ATOM 227 CG GLU A 15 -11.780 6.029 3.842 1.00 0.00 C ATOM 228 CD GLU A 15 -12.688 6.274 5.025 1.00 0.00 C ATOM 229 OE1 GLU A 15 -13.364 7.323 5.053 1.00 0.00 O ATOM 230 OE2 GLU A 15 -12.757 5.407 5.920 1.00 0.00 O ATOM 0 H GLU A 15 -13.380 4.138 0.761 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.237 5.952 1.084 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.336 5.971 2.383 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.942 4.411 3.078 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.933 5.418 4.155 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.376 6.979 3.491 1.00 0.00 H new ATOM 237 N LYS A 16 -10.678 2.840 1.952 1.00 0.00 N ATOM 238 CA LYS A 16 -9.640 1.896 2.319 1.00 0.00 C ATOM 239 C LYS A 16 -8.596 1.813 1.210 1.00 0.00 C ATOM 240 O LYS A 16 -7.406 1.642 1.470 1.00 0.00 O ATOM 241 CB LYS A 16 -10.258 0.522 2.605 1.00 0.00 C ATOM 242 CG LYS A 16 -9.245 -0.561 2.955 1.00 0.00 C ATOM 243 CD LYS A 16 -8.396 -0.183 4.160 1.00 0.00 C ATOM 244 CE LYS A 16 -7.415 -1.291 4.516 1.00 0.00 C ATOM 245 NZ LYS A 16 -6.479 -0.881 5.594 1.00 0.00 N ATOM 0 H LYS A 16 -11.579 2.413 1.737 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.143 2.239 3.227 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.967 0.620 3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.826 0.203 1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.769 -1.494 3.160 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.597 -0.741 2.097 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.849 0.736 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.043 0.021 5.013 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.967 -2.176 4.833 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.846 -1.570 3.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.829 -1.664 5.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.933 -0.052 5.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.019 -0.639 6.449 1.00 0.00 H new ATOM 259 N LEU A 17 -9.049 1.950 -0.030 1.00 0.00 N ATOM 260 CA LEU A 17 -8.140 1.998 -1.167 1.00 0.00 C ATOM 261 C LEU A 17 -7.296 3.263 -1.129 1.00 0.00 C ATOM 262 O LEU A 17 -6.104 3.226 -1.421 1.00 0.00 O ATOM 263 CB LEU A 17 -8.892 1.914 -2.499 1.00 0.00 C ATOM 264 CG LEU A 17 -9.248 0.502 -2.979 1.00 0.00 C ATOM 265 CD1 LEU A 17 -8.008 -0.377 -3.010 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.324 -0.123 -2.107 1.00 0.00 C ATOM 0 H LEU A 17 -10.036 2.030 -0.273 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.486 1.129 -1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.813 2.490 -2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.287 2.396 -3.267 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.645 0.582 -3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.278 -1.376 -3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.274 0.054 -3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.582 -0.440 -2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.554 -1.123 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.968 -0.186 -1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.223 0.492 -2.142 1.00 0.00 H new ATOM 278 N ALA A 18 -7.917 4.378 -0.762 1.00 0.00 N ATOM 279 CA ALA A 18 -7.205 5.639 -0.636 1.00 0.00 C ATOM 280 C ALA A 18 -6.137 5.531 0.439 1.00 0.00 C ATOM 281 O ALA A 18 -5.032 6.061 0.300 1.00 0.00 O ATOM 282 CB ALA A 18 -8.178 6.759 -0.314 1.00 0.00 C ATOM 0 H ALA A 18 -8.913 4.432 -0.547 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.718 5.868 -1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.633 7.699 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.914 6.843 -1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.686 6.541 0.625 1.00 0.00 H new ATOM 288 N ALA A 19 -6.483 4.833 1.513 1.00 0.00 N ATOM 289 CA ALA A 19 -5.542 4.535 2.574 1.00 0.00 C ATOM 290 C ALA A 19 -4.383 3.702 2.043 1.00 0.00 C ATOM 291 O ALA A 19 -3.218 3.983 2.330 1.00 0.00 O ATOM 292 CB ALA A 19 -6.243 3.804 3.703 1.00 0.00 C ATOM 0 H ALA A 19 -7.420 4.461 1.669 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.142 5.474 2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.527 3.585 4.495 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.043 4.429 4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.664 2.872 3.327 1.00 0.00 H new ATOM 298 N TYR A 20 -4.710 2.688 1.247 1.00 0.00 N ATOM 299 CA TYR A 20 -3.697 1.844 0.635 1.00 0.00 C ATOM 300 C TYR A 20 -2.788 2.667 -0.256 1.00 0.00 C ATOM 301 O TYR A 20 -1.579 2.488 -0.239 1.00 0.00 O ATOM 302 CB TYR A 20 -4.333 0.718 -0.179 1.00 0.00 C ATOM 303 CG TYR A 20 -3.334 -0.055 -1.012 1.00 0.00 C ATOM 304 CD1 TYR A 20 -2.447 -0.943 -0.421 1.00 0.00 C ATOM 305 CD2 TYR A 20 -3.277 0.110 -2.390 1.00 0.00 C ATOM 306 CE1 TYR A 20 -1.528 -1.646 -1.181 1.00 0.00 C ATOM 307 CE2 TYR A 20 -2.362 -0.589 -3.155 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.490 -1.464 -2.547 1.00 0.00 C ATOM 309 OH TYR A 20 -0.579 -2.164 -3.309 1.00 0.00 O ATOM 0 H TYR A 20 -5.670 2.433 1.013 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.108 1.400 1.438 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.840 0.031 0.498 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.095 1.139 -0.835 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.474 -1.088 0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.959 0.796 -2.872 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.844 -2.334 -0.706 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.331 -0.449 -4.225 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.686 -1.920 -4.252 1.00 0.00 H new ATOM 319 N GLU A 21 -3.374 3.575 -1.023 1.00 0.00 N ATOM 320 CA GLU A 21 -2.601 4.432 -1.912 1.00 0.00 C ATOM 321 C GLU A 21 -1.626 5.296 -1.120 1.00 0.00 C ATOM 322 O GLU A 21 -0.530 5.597 -1.589 1.00 0.00 O ATOM 323 CB GLU A 21 -3.521 5.325 -2.751 1.00 0.00 C ATOM 324 CG GLU A 21 -4.440 4.569 -3.703 1.00 0.00 C ATOM 325 CD GLU A 21 -5.268 5.503 -4.558 1.00 0.00 C ATOM 326 OE1 GLU A 21 -6.190 6.151 -4.018 1.00 0.00 O ATOM 327 OE2 GLU A 21 -5.007 5.589 -5.776 1.00 0.00 O ATOM 0 H GLU A 21 -4.381 3.738 -1.048 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.035 3.786 -2.583 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.132 5.928 -2.079 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.907 6.015 -3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.842 3.923 -4.347 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.102 3.921 -3.129 1.00 0.00 H new ATOM 334 N LYS A 22 -2.014 5.672 0.093 1.00 0.00 N ATOM 335 CA LYS A 22 -1.166 6.503 0.934 1.00 0.00 C ATOM 336 C LYS A 22 -0.026 5.675 1.517 1.00 0.00 C ATOM 337 O LYS A 22 1.111 6.141 1.617 1.00 0.00 O ATOM 338 CB LYS A 22 -1.980 7.154 2.052 1.00 0.00 C ATOM 339 CG LYS A 22 -1.194 8.163 2.878 1.00 0.00 C ATOM 340 CD LYS A 22 -0.657 9.295 2.013 1.00 0.00 C ATOM 341 CE LYS A 22 0.135 10.302 2.829 1.00 0.00 C ATOM 342 NZ LYS A 22 0.679 11.389 1.977 1.00 0.00 N ATOM 0 H LYS A 22 -2.907 5.415 0.513 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.743 7.296 0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.846 7.652 1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.360 6.375 2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.834 8.573 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.365 7.660 3.376 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.022 8.883 1.229 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.487 9.800 1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.505 10.730 3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.954 9.794 3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.214 12.058 2.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.309 10.983 1.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.104 11.889 1.510 1.00 0.00 H new ATOM 356 N GLU A 23 -0.334 4.441 1.896 1.00 0.00 N ATOM 357 CA GLU A 23 0.681 3.520 2.384 1.00 0.00 C ATOM 358 C GLU A 23 1.561 3.062 1.227 1.00 0.00 C ATOM 359 O GLU A 23 2.748 2.791 1.396 1.00 0.00 O ATOM 360 CB GLU A 23 0.035 2.314 3.070 1.00 0.00 C ATOM 361 CG GLU A 23 -0.788 2.676 4.297 1.00 0.00 C ATOM 362 CD GLU A 23 -1.297 1.457 5.038 1.00 0.00 C ATOM 363 OE1 GLU A 23 -2.383 0.953 4.693 1.00 0.00 O ATOM 364 OE2 GLU A 23 -0.607 0.997 5.975 1.00 0.00 O ATOM 0 H GLU A 23 -1.278 4.056 1.874 1.00 0.00 H new ATOM 0 HA GLU A 23 1.298 4.038 3.119 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.605 1.799 2.353 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.816 1.612 3.362 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.181 3.279 4.972 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.635 3.292 3.993 1.00 0.00 H new ATOM 371 N LEU A 24 0.956 2.984 0.051 1.00 0.00 N ATOM 372 CA LEU A 24 1.660 2.626 -1.170 1.00 0.00 C ATOM 373 C LEU A 24 2.694 3.687 -1.506 1.00 0.00 C ATOM 374 O LEU A 24 3.798 3.374 -1.931 1.00 0.00 O ATOM 375 CB LEU A 24 0.673 2.470 -2.329 1.00 0.00 C ATOM 376 CG LEU A 24 1.264 1.888 -3.613 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.769 0.472 -3.378 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.230 1.906 -4.726 1.00 0.00 C ATOM 0 H LEU A 24 -0.038 3.168 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 24 2.167 1.674 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.147 1.830 -2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.245 3.447 -2.555 1.00 0.00 H new ATOM 0 HG LEU A 24 2.109 2.507 -3.914 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.186 0.076 -4.304 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.541 0.484 -2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.942 -0.160 -3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.665 1.489 -5.634 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.633 1.310 -4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.085 2.933 -4.913 1.00 0.00 H new ATOM 390 N ALA A 25 2.326 4.944 -1.293 1.00 0.00 N ATOM 391 CA ALA A 25 3.227 6.060 -1.525 1.00 0.00 C ATOM 392 C ALA A 25 4.461 5.952 -0.637 1.00 0.00 C ATOM 393 O ALA A 25 5.577 6.249 -1.066 1.00 0.00 O ATOM 394 CB ALA A 25 2.505 7.369 -1.272 1.00 0.00 C ATOM 0 H ALA A 25 1.402 5.215 -0.957 1.00 0.00 H new ATOM 0 HA ALA A 25 3.555 6.032 -2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.187 8.201 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.652 7.450 -1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.156 7.398 -0.240 1.00 0.00 H new ATOM 400 N ALA A 26 4.249 5.517 0.600 1.00 0.00 N ATOM 401 CA ALA A 26 5.345 5.303 1.531 1.00 0.00 C ATOM 402 C ALA A 26 6.175 4.107 1.094 1.00 0.00 C ATOM 403 O ALA A 26 7.406 4.154 1.092 1.00 0.00 O ATOM 404 CB ALA A 26 4.815 5.095 2.940 1.00 0.00 C ATOM 0 H ALA A 26 3.326 5.306 0.979 1.00 0.00 H new ATOM 0 HA ALA A 26 5.980 6.189 1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.650 4.936 3.623 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.254 5.976 3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.161 4.223 2.958 1.00 0.00 H new ATOM 410 N TYR A 27 5.486 3.047 0.696 1.00 0.00 N ATOM 411 CA TYR A 27 6.137 1.831 0.246 1.00 0.00 C ATOM 412 C TYR A 27 6.979 2.089 -0.998 1.00 0.00 C ATOM 413 O TYR A 27 8.126 1.662 -1.070 1.00 0.00 O ATOM 414 CB TYR A 27 5.100 0.743 -0.040 1.00 0.00 C ATOM 415 CG TYR A 27 5.661 -0.432 -0.805 1.00 0.00 C ATOM 416 CD1 TYR A 27 5.472 -0.540 -2.172 1.00 0.00 C ATOM 417 CD2 TYR A 27 6.390 -1.419 -0.164 1.00 0.00 C ATOM 418 CE1 TYR A 27 5.995 -1.599 -2.883 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.917 -2.486 -0.866 1.00 0.00 C ATOM 420 CZ TYR A 27 6.716 -2.570 -2.226 1.00 0.00 C ATOM 421 OH TYR A 27 7.240 -3.629 -2.933 1.00 0.00 O ATOM 0 H TYR A 27 4.467 3.008 0.677 1.00 0.00 H new ATOM 0 HA TYR A 27 6.797 1.490 1.043 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.686 0.389 0.904 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.276 1.176 -0.607 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.905 0.219 -2.691 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.549 -1.354 0.902 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.840 -1.666 -3.950 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.483 -3.249 -0.352 1.00 0.00 H new ATOM 0 HH TYR A 27 7.722 -4.224 -2.321 1.00 0.00 H new ATOM 431 N GLU A 28 6.407 2.792 -1.970 1.00 0.00 N ATOM 432 CA GLU A 28 7.107 3.081 -3.214 1.00 0.00 C ATOM 433 C GLU A 28 8.350 3.922 -2.954 1.00 0.00 C ATOM 434 O GLU A 28 9.350 3.802 -3.663 1.00 0.00 O ATOM 435 CB GLU A 28 6.194 3.799 -4.211 1.00 0.00 C ATOM 436 CG GLU A 28 5.061 2.936 -4.749 1.00 0.00 C ATOM 437 CD GLU A 28 4.283 3.631 -5.844 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.658 3.481 -7.027 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.292 4.326 -5.538 1.00 0.00 O ATOM 0 H GLU A 28 5.462 3.171 -1.919 1.00 0.00 H new ATOM 0 HA GLU A 28 7.409 2.127 -3.647 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.769 4.679 -3.729 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.795 4.153 -5.048 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.470 2.001 -5.133 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.385 2.677 -3.934 1.00 0.00 H new ATOM 446 N LYS A 29 8.284 4.764 -1.932 1.00 0.00 N ATOM 447 CA LYS A 29 9.424 5.579 -1.546 1.00 0.00 C ATOM 448 C LYS A 29 10.553 4.687 -1.045 1.00 0.00 C ATOM 449 O LYS A 29 11.704 4.817 -1.468 1.00 0.00 O ATOM 450 CB LYS A 29 9.018 6.584 -0.467 1.00 0.00 C ATOM 451 CG LYS A 29 10.124 7.563 -0.098 1.00 0.00 C ATOM 452 CD LYS A 29 9.650 8.619 0.894 1.00 0.00 C ATOM 453 CE LYS A 29 8.437 9.379 0.375 1.00 0.00 C ATOM 454 NZ LYS A 29 8.678 9.993 -0.961 1.00 0.00 N ATOM 0 H LYS A 29 7.453 4.899 -1.356 1.00 0.00 H new ATOM 0 HA LYS A 29 9.774 6.133 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.149 7.144 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.712 6.041 0.427 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.964 7.016 0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.490 8.053 -1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.401 8.142 1.842 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.460 9.320 1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.587 8.700 0.311 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.169 10.159 1.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.894 10.635 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.569 10.528 -0.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.739 9.245 -1.681 1.00 0.00 H new ATOM 468 N GLU A 30 10.204 3.773 -0.152 1.00 0.00 N ATOM 469 CA GLU A 30 11.156 2.810 0.380 1.00 0.00 C ATOM 470 C GLU A 30 11.630 1.864 -0.720 1.00 0.00 C ATOM 471 O GLU A 30 12.787 1.442 -0.743 1.00 0.00 O ATOM 472 CB GLU A 30 10.512 2.011 1.514 1.00 0.00 C ATOM 473 CG GLU A 30 10.011 2.875 2.658 1.00 0.00 C ATOM 474 CD GLU A 30 11.135 3.510 3.445 1.00 0.00 C ATOM 475 OE1 GLU A 30 11.697 2.831 4.329 1.00 0.00 O ATOM 476 OE2 GLU A 30 11.458 4.688 3.193 1.00 0.00 O ATOM 0 H GLU A 30 9.260 3.678 0.222 1.00 0.00 H new ATOM 0 HA GLU A 30 12.018 3.352 0.769 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.678 1.434 1.113 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.238 1.296 1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.364 3.657 2.261 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.402 2.267 3.327 1.00 0.00 H new ATOM 483 N LEU A 31 10.722 1.543 -1.633 1.00 0.00 N ATOM 484 CA LEU A 31 11.016 0.651 -2.745 1.00 0.00 C ATOM 485 C LEU A 31 12.058 1.270 -3.665 1.00 0.00 C ATOM 486 O LEU A 31 12.963 0.585 -4.142 1.00 0.00 O ATOM 487 CB LEU A 31 9.739 0.344 -3.534 1.00 0.00 C ATOM 488 CG LEU A 31 9.898 -0.673 -4.661 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.289 -2.028 -4.100 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.614 -0.772 -5.466 1.00 0.00 C ATOM 0 H LEU A 31 9.764 1.893 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 31 11.414 -0.280 -2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.982 -0.022 -2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.360 1.274 -3.957 1.00 0.00 H new ATOM 0 HG LEU A 31 10.694 -0.338 -5.326 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.398 -2.742 -4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.235 -1.941 -3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.515 -2.375 -3.415 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.742 -1.501 -6.266 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.799 -1.088 -4.814 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.378 0.201 -5.896 1.00 0.00 H new ATOM 502 N ALA A 32 11.925 2.568 -3.902 1.00 0.00 N ATOM 503 CA ALA A 32 12.859 3.296 -4.746 1.00 0.00 C ATOM 504 C ALA A 32 14.268 3.242 -4.172 1.00 0.00 C ATOM 505 O ALA A 32 15.245 3.122 -4.910 1.00 0.00 O ATOM 506 CB ALA A 32 12.403 4.734 -4.903 1.00 0.00 C ATOM 0 H ALA A 32 11.173 3.141 -3.518 1.00 0.00 H new ATOM 0 HA ALA A 32 12.879 2.822 -5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.108 5.272 -5.536 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.414 4.754 -5.362 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.358 5.211 -3.924 1.00 0.00 H new ATOM 512 N ALA A 33 14.364 3.312 -2.851 1.00 0.00 N ATOM 513 CA ALA A 33 15.648 3.247 -2.176 1.00 0.00 C ATOM 514 C ALA A 33 16.209 1.828 -2.206 1.00 0.00 C ATOM 515 O ALA A 33 17.424 1.629 -2.271 1.00 0.00 O ATOM 516 CB ALA A 33 15.506 3.734 -0.746 1.00 0.00 C ATOM 0 H ALA A 33 13.564 3.414 -2.226 1.00 0.00 H new ATOM 0 HA ALA A 33 16.349 3.895 -2.702 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.473 3.682 -0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.152 4.765 -0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.790 3.105 -0.217 1.00 0.00 H new ATOM 522 N TYR A 34 15.316 0.845 -2.163 1.00 0.00 N ATOM 523 CA TYR A 34 15.710 -0.559 -2.186 1.00 0.00 C ATOM 524 C TYR A 34 16.257 -0.944 -3.559 1.00 0.00 C ATOM 525 O TYR A 34 17.276 -1.628 -3.668 1.00 0.00 O ATOM 526 CB TYR A 34 14.516 -1.449 -1.829 1.00 0.00 C ATOM 527 CG TYR A 34 14.855 -2.920 -1.763 1.00 0.00 C ATOM 528 CD1 TYR A 34 14.503 -3.782 -2.793 1.00 0.00 C ATOM 529 CD2 TYR A 34 15.532 -3.443 -0.671 1.00 0.00 C ATOM 530 CE1 TYR A 34 14.818 -5.126 -2.736 1.00 0.00 C ATOM 531 CE2 TYR A 34 15.850 -4.786 -0.607 1.00 0.00 C ATOM 532 CZ TYR A 34 15.491 -5.622 -1.642 1.00 0.00 C ATOM 533 OH TYR A 34 15.810 -6.961 -1.584 1.00 0.00 O ATOM 0 H TYR A 34 14.309 0.996 -2.112 1.00 0.00 H new ATOM 0 HA TYR A 34 16.497 -0.706 -1.446 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.114 -1.134 -0.866 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.728 -1.299 -2.568 1.00 0.00 H new ATOM 0 HD1 TYR A 34 13.975 -3.396 -3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 34 15.815 -2.790 0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.538 -5.784 -3.545 1.00 0.00 H new ATOM 0 HE2 TYR A 34 16.377 -5.179 0.250 1.00 0.00 H new ATOM 0 HH TYR A 34 16.285 -7.148 -0.747 1.00 0.00 H new HETATM 543 N NH2 A 35 15.572 -0.508 -4.604 1.00 0.00 N TER 546 NH2 A 35