USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 477 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 43 ASN : amide:sc= -1.15 K(o=-0.21,f=-6!) USER MOD Set 1.2: A 53 TYR OH : rot 136:sc= 0.94 USER MOD Set 2.1: A 10 SER OG : rot -30:sc= 0.814 USER MOD Set 2.2: A 58 GLN : amide:sc= 0.382 X(o=1.2,f=1.6) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc=-0.00608 K(o=-0.0061,f=-1.3) USER MOD Single : A 23 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00152) USER MOD Single : A 37 THR OG1 : rot 106:sc= 0.229 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.0759 X(o=0.076,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.317 K(o=-0.32,f=-2.1!) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 50 SER OG : rot -83:sc= 0.0626 USER MOD Single : A 56 ASN : amide:sc= -0.0741 K(o=-0.074,f=-0.97) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot -56:sc= 0.735 USER MOD Single : A 63 TYR OH : rot 80:sc= -0.545 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N SER A 10 12.396 -6.320 0.366 1.00 0.00 N ATOM 105 CA SER A 10 12.230 -7.169 -0.802 1.00 0.00 C ATOM 106 C SER A 10 10.751 -7.245 -1.187 1.00 0.00 C ATOM 107 O SER A 10 9.882 -6.857 -0.408 1.00 0.00 O ATOM 108 CB SER A 10 12.785 -8.571 -0.546 1.00 0.00 C ATOM 109 OG SER A 10 13.070 -8.790 0.833 1.00 0.00 O ATOM 0 HA SER A 10 12.791 -6.731 -1.627 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.065 -9.314 -0.890 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.694 -8.713 -1.131 1.00 0.00 H new ATOM 0 HG SER A 10 13.314 -7.940 1.256 1.00 0.00 H new ATOM 115 N PRO A 11 10.505 -7.762 -2.420 1.00 0.00 N ATOM 116 CA PRO A 11 9.146 -7.895 -2.918 1.00 0.00 C ATOM 117 C PRO A 11 8.427 -9.066 -2.245 1.00 0.00 C ATOM 118 O PRO A 11 9.063 -9.908 -1.612 1.00 0.00 O ATOM 119 CB PRO A 11 9.293 -8.073 -4.420 1.00 0.00 C ATOM 120 CG PRO A 11 10.734 -8.497 -4.651 1.00 0.00 C ATOM 121 CD PRO A 11 11.509 -8.233 -3.370 1.00 0.00 C ATOM 0 HA PRO A 11 8.529 -7.026 -2.692 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.600 -8.827 -4.794 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.070 -7.145 -4.947 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.783 -9.553 -4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.168 -7.939 -5.481 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.000 -9.137 -3.011 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.288 -7.487 -3.525 1.00 0.00 H new ATOM 129 N PRO A 12 7.077 -9.083 -2.409 1.00 0.00 N ATOM 130 CA PRO A 12 6.266 -10.137 -1.825 1.00 0.00 C ATOM 131 C PRO A 12 6.412 -11.441 -2.611 1.00 0.00 C ATOM 132 O PRO A 12 7.109 -11.485 -3.623 1.00 0.00 O ATOM 133 CB PRO A 12 4.847 -9.593 -1.836 1.00 0.00 C ATOM 134 CG PRO A 12 4.845 -8.454 -2.843 1.00 0.00 C ATOM 135 CD PRO A 12 6.291 -8.103 -3.152 1.00 0.00 C ATOM 0 HA PRO A 12 6.574 -10.391 -0.811 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.134 -10.367 -2.120 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.556 -9.240 -0.847 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.321 -8.749 -3.752 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.320 -7.588 -2.439 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.493 -8.162 -4.221 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.527 -7.086 -2.839 1.00 0.00 H new ATOM 143 N GLU A 13 5.743 -12.472 -2.116 1.00 0.00 N ATOM 144 CA GLU A 13 5.789 -13.774 -2.759 1.00 0.00 C ATOM 145 C GLU A 13 4.564 -13.967 -3.656 1.00 0.00 C ATOM 146 O GLU A 13 4.700 -14.233 -4.849 1.00 0.00 O ATOM 147 CB GLU A 13 5.892 -14.894 -1.723 1.00 0.00 C ATOM 148 CG GLU A 13 7.264 -15.571 -1.781 1.00 0.00 C ATOM 149 CD GLU A 13 7.310 -16.796 -0.865 1.00 0.00 C ATOM 150 OE1 GLU A 13 6.809 -16.672 0.273 1.00 0.00 O ATOM 151 OE2 GLU A 13 7.846 -17.827 -1.325 1.00 0.00 O ATOM 0 H GLU A 13 5.166 -12.432 -1.276 1.00 0.00 H new ATOM 0 HA GLU A 13 6.682 -13.818 -3.383 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.725 -14.488 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.110 -15.632 -1.902 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.483 -15.870 -2.806 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.036 -14.861 -1.484 1.00 0.00 H new ATOM 158 N ASP A 14 3.397 -13.825 -3.046 1.00 0.00 N ATOM 159 CA ASP A 14 2.149 -13.980 -3.775 1.00 0.00 C ATOM 160 C ASP A 14 2.114 -12.986 -4.937 1.00 0.00 C ATOM 161 O ASP A 14 2.111 -11.775 -4.722 1.00 0.00 O ATOM 162 CB ASP A 14 0.946 -13.696 -2.873 1.00 0.00 C ATOM 163 CG ASP A 14 0.136 -14.929 -2.467 1.00 0.00 C ATOM 164 OD1 ASP A 14 0.704 -16.038 -2.564 1.00 0.00 O ATOM 165 OD2 ASP A 14 -1.033 -14.735 -2.068 1.00 0.00 O ATOM 0 H ASP A 14 3.289 -13.604 -2.056 1.00 0.00 H new ATOM 0 HA ASP A 14 2.095 -15.007 -4.136 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.298 -13.198 -1.970 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.284 -12.998 -3.385 1.00 0.00 H new ATOM 170 N GLU A 15 2.089 -13.535 -6.143 1.00 0.00 N ATOM 171 CA GLU A 15 2.054 -12.711 -7.339 1.00 0.00 C ATOM 172 C GLU A 15 0.838 -11.784 -7.310 1.00 0.00 C ATOM 173 O GLU A 15 0.978 -10.566 -7.412 1.00 0.00 O ATOM 174 CB GLU A 15 2.055 -13.576 -8.601 1.00 0.00 C ATOM 175 CG GLU A 15 3.157 -13.137 -9.566 1.00 0.00 C ATOM 176 CD GLU A 15 3.227 -14.068 -10.779 1.00 0.00 C ATOM 177 OE1 GLU A 15 2.470 -13.807 -11.738 1.00 0.00 O ATOM 178 OE2 GLU A 15 4.036 -15.019 -10.718 1.00 0.00 O ATOM 0 H GLU A 15 2.092 -14.540 -6.317 1.00 0.00 H new ATOM 0 HA GLU A 15 2.954 -12.096 -7.359 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.200 -14.622 -8.329 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.086 -13.506 -9.095 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.969 -12.116 -9.897 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.117 -13.133 -9.050 1.00 0.00 H new ATOM 185 N GLU A 16 -0.329 -12.395 -7.171 1.00 0.00 N ATOM 186 CA GLU A 16 -1.570 -11.640 -7.127 1.00 0.00 C ATOM 187 C GLU A 16 -1.392 -10.376 -6.284 1.00 0.00 C ATOM 188 O GLU A 16 -2.033 -9.358 -6.541 1.00 0.00 O ATOM 189 CB GLU A 16 -2.717 -12.500 -6.593 1.00 0.00 C ATOM 190 CG GLU A 16 -3.830 -12.638 -7.634 1.00 0.00 C ATOM 191 CD GLU A 16 -4.960 -13.529 -7.113 1.00 0.00 C ATOM 192 OE1 GLU A 16 -4.655 -14.695 -6.781 1.00 0.00 O ATOM 193 OE2 GLU A 16 -6.102 -13.024 -7.060 1.00 0.00 O ATOM 0 H GLU A 16 -0.442 -13.405 -7.087 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.828 -11.342 -8.143 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.341 -13.487 -6.324 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.118 -12.053 -5.683 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.224 -11.653 -7.883 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.423 -13.060 -8.553 1.00 0.00 H new ATOM 200 N ALA A 17 -0.520 -10.483 -5.292 1.00 0.00 N ATOM 201 CA ALA A 17 -0.250 -9.361 -4.409 1.00 0.00 C ATOM 202 C ALA A 17 0.631 -8.344 -5.137 1.00 0.00 C ATOM 203 O ALA A 17 0.273 -7.172 -5.245 1.00 0.00 O ATOM 204 CB ALA A 17 0.394 -9.871 -3.118 1.00 0.00 C ATOM 0 H ALA A 17 0.009 -11.329 -5.080 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.177 -8.857 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.597 -9.030 -2.455 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.284 -10.567 -2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.328 -10.380 -3.354 1.00 0.00 H new ATOM 210 N LYS A 18 1.766 -8.829 -5.619 1.00 0.00 N ATOM 211 CA LYS A 18 2.701 -7.977 -6.334 1.00 0.00 C ATOM 212 C LYS A 18 1.925 -7.052 -7.273 1.00 0.00 C ATOM 213 O LYS A 18 2.372 -5.945 -7.568 1.00 0.00 O ATOM 214 CB LYS A 18 3.762 -8.822 -7.042 1.00 0.00 C ATOM 215 CG LYS A 18 5.171 -8.341 -6.689 1.00 0.00 C ATOM 216 CD LYS A 18 6.169 -9.501 -6.713 1.00 0.00 C ATOM 217 CE LYS A 18 7.069 -9.424 -7.947 1.00 0.00 C ATOM 218 NZ LYS A 18 6.531 -10.271 -9.035 1.00 0.00 N ATOM 0 H LYS A 18 2.059 -9.802 -5.528 1.00 0.00 H new ATOM 0 HA LYS A 18 3.246 -7.341 -5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.649 -9.868 -6.757 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.615 -8.768 -8.121 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.484 -7.572 -7.396 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.165 -7.882 -5.700 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.780 -9.478 -5.811 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.631 -10.449 -6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.144 -8.391 -8.286 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.077 -9.749 -7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.154 -10.207 -9.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.482 -11.259 -8.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.578 -9.943 -9.291 1.00 0.00 H new ATOM 232 N ASN A 19 0.775 -7.539 -7.716 1.00 0.00 N ATOM 233 CA ASN A 19 -0.067 -6.770 -8.615 1.00 0.00 C ATOM 234 C ASN A 19 -1.033 -5.913 -7.795 1.00 0.00 C ATOM 235 O ASN A 19 -1.111 -4.701 -7.987 1.00 0.00 O ATOM 236 CB ASN A 19 -0.896 -7.689 -9.515 1.00 0.00 C ATOM 237 CG ASN A 19 -1.582 -6.894 -10.628 1.00 0.00 C ATOM 238 OD1 ASN A 19 -1.226 -5.767 -10.931 1.00 0.00 O ATOM 239 ND2 ASN A 19 -2.582 -7.541 -11.218 1.00 0.00 N ATOM 0 H ASN A 19 0.407 -8.457 -7.468 1.00 0.00 H new ATOM 0 HA ASN A 19 0.580 -6.148 -9.234 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.253 -8.453 -9.952 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.646 -8.208 -8.918 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.103 -7.095 -11.973 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.829 -8.483 -10.916 1.00 0.00 H new ATOM 246 N LEU A 20 -1.746 -6.578 -6.897 1.00 0.00 N ATOM 247 CA LEU A 20 -2.704 -5.893 -6.046 1.00 0.00 C ATOM 248 C LEU A 20 -2.017 -4.711 -5.360 1.00 0.00 C ATOM 249 O LEU A 20 -2.449 -3.568 -5.503 1.00 0.00 O ATOM 250 CB LEU A 20 -3.355 -6.877 -5.071 1.00 0.00 C ATOM 251 CG LEU A 20 -4.543 -7.673 -5.614 1.00 0.00 C ATOM 252 CD1 LEU A 20 -5.248 -8.439 -4.494 1.00 0.00 C ATOM 253 CD2 LEU A 20 -5.507 -6.764 -6.381 1.00 0.00 C ATOM 0 H LEU A 20 -1.679 -7.584 -6.741 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.520 -5.485 -6.643 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.594 -7.582 -4.735 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.686 -6.322 -4.193 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.165 -8.412 -6.321 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.089 -8.996 -4.907 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.546 -9.132 -4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.612 -7.735 -3.745 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.343 -7.354 -6.757 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.882 -5.987 -5.715 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.983 -6.303 -7.218 1.00 0.00 H new ATOM 265 N ALA A 21 -0.958 -5.027 -4.629 1.00 0.00 N ATOM 266 CA ALA A 21 -0.206 -4.005 -3.920 1.00 0.00 C ATOM 267 C ALA A 21 0.014 -2.806 -4.845 1.00 0.00 C ATOM 268 O ALA A 21 -0.479 -1.712 -4.577 1.00 0.00 O ATOM 269 CB ALA A 21 1.109 -4.599 -3.412 1.00 0.00 C ATOM 0 H ALA A 21 -0.603 -5.976 -4.512 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.762 -3.653 -3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.673 -3.833 -2.880 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.897 -5.428 -2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.695 -4.960 -4.257 1.00 0.00 H new ATOM 275 N GLU A 22 0.756 -3.053 -5.915 1.00 0.00 N ATOM 276 CA GLU A 22 1.048 -2.008 -6.881 1.00 0.00 C ATOM 277 C GLU A 22 -0.229 -1.245 -7.239 1.00 0.00 C ATOM 278 O GLU A 22 -0.375 -0.074 -6.893 1.00 0.00 O ATOM 279 CB GLU A 22 1.710 -2.587 -8.132 1.00 0.00 C ATOM 280 CG GLU A 22 2.967 -1.797 -8.503 1.00 0.00 C ATOM 281 CD GLU A 22 2.891 -1.290 -9.944 1.00 0.00 C ATOM 282 OE1 GLU A 22 1.797 -0.818 -10.323 1.00 0.00 O ATOM 283 OE2 GLU A 22 3.928 -1.385 -10.635 1.00 0.00 O ATOM 0 H GLU A 22 1.164 -3.962 -6.134 1.00 0.00 H new ATOM 0 HA GLU A 22 1.751 -1.309 -6.429 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.970 -3.631 -7.960 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.005 -2.567 -8.963 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.085 -0.953 -7.823 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.847 -2.429 -8.382 1.00 0.00 H new ATOM 290 N LYS A 23 -1.122 -1.941 -7.929 1.00 0.00 N ATOM 291 CA LYS A 23 -2.381 -1.344 -8.339 1.00 0.00 C ATOM 292 C LYS A 23 -2.932 -0.491 -7.194 1.00 0.00 C ATOM 293 O LYS A 23 -3.005 0.732 -7.305 1.00 0.00 O ATOM 294 CB LYS A 23 -3.352 -2.422 -8.825 1.00 0.00 C ATOM 295 CG LYS A 23 -4.147 -1.936 -10.039 1.00 0.00 C ATOM 296 CD LYS A 23 -5.552 -1.487 -9.631 1.00 0.00 C ATOM 297 CE LYS A 23 -6.621 -2.343 -10.314 1.00 0.00 C ATOM 298 NZ LYS A 23 -6.684 -2.036 -11.760 1.00 0.00 N ATOM 0 H LYS A 23 -0.998 -2.912 -8.214 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.229 -0.679 -9.189 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.799 -3.324 -9.085 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.037 -2.689 -8.020 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.621 -1.109 -10.515 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.217 -2.736 -10.776 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.661 -1.558 -8.549 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.695 -0.440 -9.897 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.396 -3.400 -10.170 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.592 -2.158 -9.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.437 -2.601 -12.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.887 -1.024 -11.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.772 -2.267 -12.204 1.00 0.00 H new ATOM 312 N LEU A 24 -3.307 -1.170 -6.120 1.00 0.00 N ATOM 313 CA LEU A 24 -3.850 -0.490 -4.956 1.00 0.00 C ATOM 314 C LEU A 24 -3.058 0.795 -4.707 1.00 0.00 C ATOM 315 O LEU A 24 -3.618 1.890 -4.743 1.00 0.00 O ATOM 316 CB LEU A 24 -3.885 -1.434 -3.752 1.00 0.00 C ATOM 317 CG LEU A 24 -5.173 -1.420 -2.927 1.00 0.00 C ATOM 318 CD1 LEU A 24 -5.366 -0.070 -2.233 1.00 0.00 C ATOM 319 CD2 LEU A 24 -6.380 -1.799 -3.788 1.00 0.00 C ATOM 0 H LEU A 24 -3.246 -2.184 -6.031 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.885 -0.198 -5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.715 -2.450 -4.107 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.053 -1.183 -3.094 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.085 -2.174 -2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.289 -0.087 -1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.524 0.121 -1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.423 0.719 -2.982 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.283 -1.781 -3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.482 -1.086 -4.606 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.237 -2.800 -4.195 1.00 0.00 H new ATOM 331 N ALA A 25 -1.769 0.619 -4.459 1.00 0.00 N ATOM 332 CA ALA A 25 -0.895 1.752 -4.204 1.00 0.00 C ATOM 333 C ALA A 25 -1.071 2.787 -5.316 1.00 0.00 C ATOM 334 O ALA A 25 -1.466 3.922 -5.055 1.00 0.00 O ATOM 335 CB ALA A 25 0.551 1.264 -4.084 1.00 0.00 C ATOM 0 H ALA A 25 -1.308 -0.291 -4.429 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.156 2.234 -3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.207 2.113 -3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.628 0.553 -3.261 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.849 0.777 -5.013 1.00 0.00 H new ATOM 341 N ARG A 26 -0.768 2.359 -6.533 1.00 0.00 N ATOM 342 CA ARG A 26 -0.888 3.235 -7.686 1.00 0.00 C ATOM 343 C ARG A 26 -2.151 4.091 -7.573 1.00 0.00 C ATOM 344 O ARG A 26 -2.114 5.295 -7.825 1.00 0.00 O ATOM 345 CB ARG A 26 -0.940 2.430 -8.986 1.00 0.00 C ATOM 346 CG ARG A 26 0.382 2.537 -9.750 1.00 0.00 C ATOM 347 CD ARG A 26 0.160 3.102 -11.154 1.00 0.00 C ATOM 348 NE ARG A 26 1.238 2.647 -12.060 1.00 0.00 N ATOM 349 CZ ARG A 26 1.397 3.082 -13.317 1.00 0.00 C ATOM 350 NH1 ARG A 26 0.548 3.986 -13.826 1.00 0.00 N ATOM 351 NH2 ARG A 26 2.404 2.612 -14.066 1.00 0.00 N ATOM 0 H ARG A 26 -0.440 1.417 -6.745 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.009 3.879 -7.706 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.151 1.384 -8.762 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.756 2.794 -9.611 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.072 3.178 -9.201 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.847 1.553 -9.819 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.808 2.778 -11.536 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.140 4.191 -11.117 1.00 0.00 H new ATOM 0 HE ARG A 26 1.902 1.959 -11.705 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.219 4.343 -13.256 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.669 4.317 -14.783 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.049 1.923 -13.679 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.525 2.943 -15.023 1.00 0.00 H new ATOM 365 N PHE A 27 -3.239 3.436 -7.195 1.00 0.00 N ATOM 366 CA PHE A 27 -4.511 4.123 -7.046 1.00 0.00 C ATOM 367 C PHE A 27 -4.502 5.033 -5.816 1.00 0.00 C ATOM 368 O PHE A 27 -4.692 6.243 -5.934 1.00 0.00 O ATOM 369 CB PHE A 27 -5.581 3.045 -6.859 1.00 0.00 C ATOM 370 CG PHE A 27 -6.861 3.548 -6.188 1.00 0.00 C ATOM 371 CD1 PHE A 27 -7.621 4.496 -6.798 1.00 0.00 C ATOM 372 CD2 PHE A 27 -7.237 3.047 -4.981 1.00 0.00 C ATOM 373 CE1 PHE A 27 -8.809 4.963 -6.175 1.00 0.00 C ATOM 374 CE2 PHE A 27 -8.425 3.514 -4.358 1.00 0.00 C ATOM 375 CZ PHE A 27 -9.186 4.462 -4.968 1.00 0.00 C ATOM 0 H PHE A 27 -3.266 2.438 -6.988 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.704 4.742 -7.922 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.834 2.626 -7.833 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.164 2.234 -6.262 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.321 4.894 -7.756 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.633 2.294 -4.496 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -9.413 5.716 -6.660 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -8.724 3.116 -3.400 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.089 4.817 -4.494 1.00 0.00 H new ATOM 385 N ILE A 28 -4.279 4.418 -4.665 1.00 0.00 N ATOM 386 CA ILE A 28 -4.243 5.158 -3.415 1.00 0.00 C ATOM 387 C ILE A 28 -3.305 6.357 -3.565 1.00 0.00 C ATOM 388 O ILE A 28 -3.520 7.398 -2.946 1.00 0.00 O ATOM 389 CB ILE A 28 -3.876 4.231 -2.254 1.00 0.00 C ATOM 390 CG1 ILE A 28 -5.049 3.321 -1.886 1.00 0.00 C ATOM 391 CG2 ILE A 28 -3.372 5.033 -1.052 1.00 0.00 C ATOM 392 CD1 ILE A 28 -4.673 2.377 -0.743 1.00 0.00 C ATOM 0 H ILE A 28 -4.121 3.415 -4.571 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.231 5.553 -3.177 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.059 3.586 -2.577 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -5.907 3.927 -1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.351 2.740 -2.758 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.118 4.351 -0.240 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.487 5.601 -1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.151 5.718 -0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.525 1.741 -0.501 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.831 1.755 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.395 2.961 0.135 1.00 0.00 H new ATOM 404 N ALA A 29 -2.286 6.172 -4.391 1.00 0.00 N ATOM 405 CA ALA A 29 -1.315 7.226 -4.630 1.00 0.00 C ATOM 406 C ALA A 29 -1.992 8.378 -5.375 1.00 0.00 C ATOM 407 O ALA A 29 -1.635 9.539 -5.185 1.00 0.00 O ATOM 408 CB ALA A 29 -0.121 6.656 -5.398 1.00 0.00 C ATOM 0 H ALA A 29 -2.112 5.307 -4.903 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.937 7.621 -3.687 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.607 7.447 -5.577 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.342 5.862 -4.813 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.461 6.253 -6.352 1.00 0.00 H new ATOM 414 N ASP A 30 -2.957 8.016 -6.207 1.00 0.00 N ATOM 415 CA ASP A 30 -3.688 9.005 -6.981 1.00 0.00 C ATOM 416 C ASP A 30 -4.623 9.783 -6.054 1.00 0.00 C ATOM 417 O ASP A 30 -5.210 10.786 -6.458 1.00 0.00 O ATOM 418 CB ASP A 30 -4.541 8.337 -8.062 1.00 0.00 C ATOM 419 CG ASP A 30 -4.275 8.824 -9.488 1.00 0.00 C ATOM 420 OD1 ASP A 30 -4.627 9.991 -9.764 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.727 8.018 -10.270 1.00 0.00 O ATOM 0 H ASP A 30 -3.250 7.051 -6.362 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.963 9.668 -7.452 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.372 7.261 -8.024 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.593 8.503 -7.828 1.00 0.00 H new ATOM 426 N GLY A 31 -4.733 9.292 -4.829 1.00 0.00 N ATOM 427 CA GLY A 31 -5.587 9.929 -3.841 1.00 0.00 C ATOM 428 C GLY A 31 -4.757 10.533 -2.707 1.00 0.00 C ATOM 429 O GLY A 31 -3.904 11.386 -2.944 1.00 0.00 O ATOM 0 H GLY A 31 -4.245 8.460 -4.498 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.181 10.709 -4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.287 9.199 -3.435 1.00 0.00 H new ATOM 433 N GLY A 32 -5.037 10.067 -1.498 1.00 0.00 N ATOM 434 CA GLY A 32 -4.327 10.552 -0.327 1.00 0.00 C ATOM 435 C GLY A 32 -4.828 9.860 0.943 1.00 0.00 C ATOM 436 O GLY A 32 -5.044 8.649 0.950 1.00 0.00 O ATOM 0 H GLY A 32 -5.745 9.359 -1.305 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.258 10.374 -0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.462 11.630 -0.236 1.00 0.00 H new ATOM 440 N PRO A 33 -5.001 10.680 2.014 1.00 0.00 N ATOM 441 CA PRO A 33 -5.473 10.160 3.286 1.00 0.00 C ATOM 442 C PRO A 33 -6.971 9.854 3.233 1.00 0.00 C ATOM 443 O PRO A 33 -7.545 9.370 4.207 1.00 0.00 O ATOM 444 CB PRO A 33 -5.121 11.232 4.304 1.00 0.00 C ATOM 445 CG PRO A 33 -4.889 12.505 3.506 1.00 0.00 C ATOM 446 CD PRO A 33 -4.755 12.119 2.042 1.00 0.00 C ATOM 0 HA PRO A 33 -5.008 9.210 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.927 11.365 5.026 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.230 10.957 4.868 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.719 13.198 3.644 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.988 13.013 3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.474 12.656 1.424 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.763 12.359 1.658 1.00 0.00 H new ATOM 454 N GLU A 34 -7.562 10.150 2.084 1.00 0.00 N ATOM 455 CA GLU A 34 -8.982 9.914 1.891 1.00 0.00 C ATOM 456 C GLU A 34 -9.208 8.560 1.213 1.00 0.00 C ATOM 457 O GLU A 34 -10.072 7.790 1.629 1.00 0.00 O ATOM 458 CB GLU A 34 -9.622 11.045 1.083 1.00 0.00 C ATOM 459 CG GLU A 34 -10.970 11.451 1.680 1.00 0.00 C ATOM 460 CD GLU A 34 -11.533 12.686 0.974 1.00 0.00 C ATOM 461 OE1 GLU A 34 -11.098 13.798 1.343 1.00 0.00 O ATOM 462 OE2 GLU A 34 -12.386 12.490 0.082 1.00 0.00 O ATOM 0 H GLU A 34 -7.083 10.551 1.278 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.463 9.894 2.869 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.954 11.906 1.065 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.759 10.726 0.050 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -11.675 10.624 1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -10.853 11.658 2.744 1.00 0.00 H new ATOM 469 N VAL A 35 -8.415 8.312 0.181 1.00 0.00 N ATOM 470 CA VAL A 35 -8.518 7.066 -0.558 1.00 0.00 C ATOM 471 C VAL A 35 -8.076 5.908 0.339 1.00 0.00 C ATOM 472 O VAL A 35 -8.696 4.846 0.339 1.00 0.00 O ATOM 473 CB VAL A 35 -7.711 7.158 -1.855 1.00 0.00 C ATOM 474 CG1 VAL A 35 -6.217 6.966 -1.586 1.00 0.00 C ATOM 475 CG2 VAL A 35 -8.216 6.150 -2.889 1.00 0.00 C ATOM 0 H VAL A 35 -7.699 8.953 -0.161 1.00 0.00 H new ATOM 0 HA VAL A 35 -9.552 6.878 -0.847 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.852 8.158 -2.266 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.666 7.036 -2.524 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.868 7.740 -0.902 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.051 5.985 -1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.625 6.237 -3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.121 5.140 -2.490 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.263 6.353 -3.114 1.00 0.00 H new ATOM 485 N GLU A 36 -7.007 6.152 1.083 1.00 0.00 N ATOM 486 CA GLU A 36 -6.475 5.143 1.983 1.00 0.00 C ATOM 487 C GLU A 36 -7.543 4.716 2.992 1.00 0.00 C ATOM 488 O GLU A 36 -7.394 3.697 3.665 1.00 0.00 O ATOM 489 CB GLU A 36 -5.220 5.651 2.696 1.00 0.00 C ATOM 490 CG GLU A 36 -5.583 6.385 3.989 1.00 0.00 C ATOM 491 CD GLU A 36 -4.356 7.073 4.592 1.00 0.00 C ATOM 492 OE1 GLU A 36 -3.586 7.656 3.799 1.00 0.00 O ATOM 493 OE2 GLU A 36 -4.217 6.999 5.832 1.00 0.00 O ATOM 0 H GLU A 36 -6.495 7.034 1.081 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.191 4.272 1.393 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.561 4.812 2.922 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.668 6.321 2.036 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.357 7.126 3.786 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.998 5.679 4.708 1.00 0.00 H new ATOM 500 N THR A 37 -8.597 5.515 3.064 1.00 0.00 N ATOM 501 CA THR A 37 -9.690 5.232 3.979 1.00 0.00 C ATOM 502 C THR A 37 -10.774 4.412 3.277 1.00 0.00 C ATOM 503 O THR A 37 -11.038 3.272 3.656 1.00 0.00 O ATOM 504 CB THR A 37 -10.199 6.564 4.534 1.00 0.00 C ATOM 505 OG1 THR A 37 -9.163 6.993 5.413 1.00 0.00 O ATOM 506 CG2 THR A 37 -11.415 6.392 5.447 1.00 0.00 C ATOM 0 H THR A 37 -8.718 6.359 2.504 1.00 0.00 H new ATOM 0 HA THR A 37 -9.356 4.621 4.817 1.00 0.00 H new ATOM 0 HB THR A 37 -10.457 7.226 3.707 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.664 7.727 4.997 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.736 7.367 5.813 1.00 0.00 H new ATOM 0 HG22 THR A 37 -12.228 5.929 4.887 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.149 5.757 6.292 1.00 0.00 H new ATOM 514 N ILE A 38 -11.373 5.024 2.266 1.00 0.00 N ATOM 515 CA ILE A 38 -12.423 4.365 1.508 1.00 0.00 C ATOM 516 C ILE A 38 -11.855 3.109 0.844 1.00 0.00 C ATOM 517 O ILE A 38 -12.509 2.068 0.815 1.00 0.00 O ATOM 518 CB ILE A 38 -13.067 5.343 0.524 1.00 0.00 C ATOM 519 CG1 ILE A 38 -13.913 6.384 1.259 1.00 0.00 C ATOM 520 CG2 ILE A 38 -13.875 4.597 -0.541 1.00 0.00 C ATOM 521 CD1 ILE A 38 -13.120 7.673 1.488 1.00 0.00 C ATOM 0 H ILE A 38 -11.151 5.969 1.954 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.225 4.041 2.171 1.00 0.00 H new ATOM 0 HB ILE A 38 -12.272 5.881 0.008 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -14.810 6.603 0.680 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -14.242 5.980 2.217 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -14.322 5.315 -1.228 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.217 3.927 -1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -14.662 4.016 -0.060 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -13.745 8.396 2.012 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.236 7.455 2.088 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -12.814 8.087 0.527 1.00 0.00 H new ATOM 533 N ALA A 39 -10.643 3.249 0.327 1.00 0.00 N ATOM 534 CA ALA A 39 -9.979 2.138 -0.334 1.00 0.00 C ATOM 535 C ALA A 39 -9.791 0.994 0.664 1.00 0.00 C ATOM 536 O ALA A 39 -10.132 -0.151 0.373 1.00 0.00 O ATOM 537 CB ALA A 39 -8.653 2.617 -0.929 1.00 0.00 C ATOM 0 H ALA A 39 -10.104 4.114 0.352 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.588 1.761 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.155 1.784 -1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.844 3.409 -1.653 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.014 3.000 -0.133 1.00 0.00 H new ATOM 543 N LEU A 40 -9.247 1.344 1.821 1.00 0.00 N ATOM 544 CA LEU A 40 -9.010 0.361 2.864 1.00 0.00 C ATOM 545 C LEU A 40 -10.350 -0.186 3.358 1.00 0.00 C ATOM 546 O LEU A 40 -10.556 -1.399 3.389 1.00 0.00 O ATOM 547 CB LEU A 40 -8.142 0.957 3.974 1.00 0.00 C ATOM 548 CG LEU A 40 -6.658 1.131 3.645 1.00 0.00 C ATOM 549 CD1 LEU A 40 -5.889 1.672 4.852 1.00 0.00 C ATOM 550 CD2 LEU A 40 -6.056 -0.174 3.121 1.00 0.00 C ATOM 0 H LEU A 40 -8.964 2.295 2.059 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.447 -0.485 2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.550 1.931 4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.226 0.321 4.855 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.569 1.870 2.848 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.837 1.786 4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.299 2.640 5.140 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -5.983 0.975 5.685 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.001 -0.023 2.895 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.157 -0.951 3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.581 -0.479 2.216 1.00 0.00 H new ATOM 562 N GLN A 41 -11.227 0.734 3.732 1.00 0.00 N ATOM 563 CA GLN A 41 -12.542 0.358 4.223 1.00 0.00 C ATOM 564 C GLN A 41 -13.298 -0.441 3.160 1.00 0.00 C ATOM 565 O GLN A 41 -14.300 -1.087 3.460 1.00 0.00 O ATOM 566 CB GLN A 41 -13.340 1.592 4.652 1.00 0.00 C ATOM 567 CG GLN A 41 -14.153 1.307 5.916 1.00 0.00 C ATOM 568 CD GLN A 41 -15.443 2.128 5.935 1.00 0.00 C ATOM 569 OE1 GLN A 41 -16.540 1.611 5.800 1.00 0.00 O ATOM 570 NE2 GLN A 41 -15.252 3.432 6.110 1.00 0.00 N ATOM 0 H GLN A 41 -11.053 1.739 3.705 1.00 0.00 H new ATOM 0 HA GLN A 41 -12.413 -0.275 5.101 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -12.660 2.424 4.833 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.008 1.896 3.846 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -14.393 0.245 5.966 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.556 1.541 6.797 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -14.306 3.799 6.217 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -16.051 4.065 6.138 1.00 0.00 H new ATOM 579 N ASN A 42 -12.788 -0.370 1.939 1.00 0.00 N ATOM 580 CA ASN A 42 -13.402 -1.079 0.829 1.00 0.00 C ATOM 581 C ASN A 42 -13.102 -2.574 0.957 1.00 0.00 C ATOM 582 O ASN A 42 -14.020 -3.391 1.026 1.00 0.00 O ATOM 583 CB ASN A 42 -12.841 -0.597 -0.510 1.00 0.00 C ATOM 584 CG ASN A 42 -13.968 -0.182 -1.458 1.00 0.00 C ATOM 585 OD1 ASN A 42 -14.732 -0.997 -1.951 1.00 0.00 O ATOM 586 ND2 ASN A 42 -14.029 1.127 -1.686 1.00 0.00 N ATOM 0 H ASN A 42 -11.957 0.168 1.694 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.475 -0.889 0.859 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.170 0.246 -0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -12.249 -1.390 -0.967 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -14.746 1.504 -2.306 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -13.359 1.754 -1.241 1.00 0.00 H new ATOM 593 N ASN A 43 -11.815 -2.887 0.983 1.00 0.00 N ATOM 594 CA ASN A 43 -11.384 -4.270 1.101 1.00 0.00 C ATOM 595 C ASN A 43 -11.532 -4.724 2.555 1.00 0.00 C ATOM 596 O ASN A 43 -11.234 -5.871 2.884 1.00 0.00 O ATOM 597 CB ASN A 43 -9.914 -4.423 0.706 1.00 0.00 C ATOM 598 CG ASN A 43 -9.057 -3.328 1.345 1.00 0.00 C ATOM 599 OD1 ASN A 43 -8.710 -3.379 2.513 1.00 0.00 O ATOM 600 ND2 ASN A 43 -8.737 -2.339 0.515 1.00 0.00 N ATOM 0 H ASN A 43 -11.057 -2.207 0.924 1.00 0.00 H new ATOM 0 HA ASN A 43 -12.002 -4.874 0.436 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.550 -5.402 1.017 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -9.819 -4.378 -0.379 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -8.167 -1.560 0.845 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -9.061 -2.359 -0.452 1.00 0.00 H new ATOM 607 N ARG A 44 -11.994 -3.801 3.385 1.00 0.00 N ATOM 608 CA ARG A 44 -12.185 -4.092 4.796 1.00 0.00 C ATOM 609 C ARG A 44 -12.707 -5.519 4.977 1.00 0.00 C ATOM 610 O ARG A 44 -12.154 -6.291 5.758 1.00 0.00 O ATOM 611 CB ARG A 44 -13.172 -3.111 5.432 1.00 0.00 C ATOM 612 CG ARG A 44 -12.947 -3.007 6.941 1.00 0.00 C ATOM 613 CD ARG A 44 -14.268 -3.134 7.703 1.00 0.00 C ATOM 614 NE ARG A 44 -14.064 -2.801 9.130 1.00 0.00 N ATOM 615 CZ ARG A 44 -14.889 -3.179 10.115 1.00 0.00 C ATOM 616 NH1 ARG A 44 -15.979 -3.906 9.834 1.00 0.00 N ATOM 617 NH2 ARG A 44 -14.625 -2.830 11.382 1.00 0.00 N ATOM 0 H ARG A 44 -12.242 -2.851 3.108 1.00 0.00 H new ATOM 0 HA ARG A 44 -11.219 -3.989 5.290 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -13.058 -2.128 4.975 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -14.193 -3.438 5.235 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -12.260 -3.789 7.264 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -12.477 -2.052 7.177 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -15.013 -2.468 7.269 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -14.655 -4.149 7.610 1.00 0.00 H new ATOM 0 HE ARG A 44 -13.243 -2.249 9.379 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -16.180 -4.172 8.870 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -16.607 -4.194 10.584 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -13.796 -2.276 11.596 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -15.254 -3.118 12.132 1.00 0.00 H new ATOM 631 N GLU A 45 -13.767 -5.825 4.243 1.00 0.00 N ATOM 632 CA GLU A 45 -14.370 -7.145 4.313 1.00 0.00 C ATOM 633 C GLU A 45 -13.438 -8.187 3.691 1.00 0.00 C ATOM 634 O GLU A 45 -13.165 -9.221 4.299 1.00 0.00 O ATOM 635 CB GLU A 45 -15.740 -7.159 3.632 1.00 0.00 C ATOM 636 CG GLU A 45 -16.844 -6.763 4.614 1.00 0.00 C ATOM 637 CD GLU A 45 -18.088 -6.270 3.871 1.00 0.00 C ATOM 638 OE1 GLU A 45 -18.653 -7.084 3.108 1.00 0.00 O ATOM 639 OE2 GLU A 45 -18.445 -5.091 4.082 1.00 0.00 O ATOM 0 H GLU A 45 -14.224 -5.181 3.597 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.520 -7.400 5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.737 -6.471 2.786 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.942 -8.153 3.234 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -17.104 -7.618 5.238 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -16.480 -5.981 5.280 1.00 0.00 H new ATOM 646 N ASN A 46 -12.976 -7.880 2.488 1.00 0.00 N ATOM 647 CA ASN A 46 -12.081 -8.777 1.778 1.00 0.00 C ATOM 648 C ASN A 46 -10.830 -9.018 2.625 1.00 0.00 C ATOM 649 O ASN A 46 -10.222 -8.072 3.124 1.00 0.00 O ATOM 650 CB ASN A 46 -11.639 -8.172 0.444 1.00 0.00 C ATOM 651 CG ASN A 46 -12.403 -8.801 -0.723 1.00 0.00 C ATOM 652 OD1 ASN A 46 -12.905 -9.911 -0.644 1.00 0.00 O ATOM 653 ND2 ASN A 46 -12.463 -8.033 -1.807 1.00 0.00 N ATOM 0 H ASN A 46 -13.205 -7.022 1.987 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.615 -9.709 1.592 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -11.807 -7.095 0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.569 -8.326 0.308 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -12.951 -8.363 -2.640 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -12.021 -7.114 -1.806 1.00 0.00 H new ATOM 660 N GLN A 47 -10.482 -10.289 2.761 1.00 0.00 N ATOM 661 CA GLN A 47 -9.314 -10.666 3.539 1.00 0.00 C ATOM 662 C GLN A 47 -8.089 -10.791 2.631 1.00 0.00 C ATOM 663 O GLN A 47 -6.964 -10.542 3.062 1.00 0.00 O ATOM 664 CB GLN A 47 -9.563 -11.966 4.307 1.00 0.00 C ATOM 665 CG GLN A 47 -9.654 -11.706 5.812 1.00 0.00 C ATOM 666 CD GLN A 47 -9.979 -12.993 6.572 1.00 0.00 C ATOM 667 OE1 GLN A 47 -10.718 -13.847 6.111 1.00 0.00 O ATOM 668 NE2 GLN A 47 -9.386 -13.084 7.760 1.00 0.00 N ATOM 0 H GLN A 47 -10.988 -11.071 2.346 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.120 -9.882 4.271 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.487 -12.427 3.958 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.758 -12.672 4.105 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.710 -11.296 6.171 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.422 -10.959 6.010 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.779 -12.332 8.086 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.539 -13.906 8.345 1.00 0.00 H new ATOM 677 N ALA A 48 -8.349 -11.178 1.391 1.00 0.00 N ATOM 678 CA ALA A 48 -7.281 -11.340 0.418 1.00 0.00 C ATOM 679 C ALA A 48 -6.342 -10.134 0.493 1.00 0.00 C ATOM 680 O ALA A 48 -5.122 -10.291 0.471 1.00 0.00 O ATOM 681 CB ALA A 48 -7.884 -11.523 -0.976 1.00 0.00 C ATOM 0 H ALA A 48 -9.283 -11.384 1.037 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.693 -12.231 0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.083 -11.644 -1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.520 -12.408 -0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.479 -10.647 -1.233 1.00 0.00 H new ATOM 687 N PHE A 49 -6.946 -8.958 0.582 1.00 0.00 N ATOM 688 CA PHE A 49 -6.179 -7.727 0.660 1.00 0.00 C ATOM 689 C PHE A 49 -5.689 -7.476 2.088 1.00 0.00 C ATOM 690 O PHE A 49 -5.909 -6.401 2.644 1.00 0.00 O ATOM 691 CB PHE A 49 -7.115 -6.589 0.248 1.00 0.00 C ATOM 692 CG PHE A 49 -7.362 -6.502 -1.260 1.00 0.00 C ATOM 693 CD1 PHE A 49 -8.334 -7.259 -1.835 1.00 0.00 C ATOM 694 CD2 PHE A 49 -6.609 -5.666 -2.024 1.00 0.00 C ATOM 695 CE1 PHE A 49 -8.562 -7.178 -3.234 1.00 0.00 C ATOM 696 CE2 PHE A 49 -6.837 -5.585 -3.423 1.00 0.00 C ATOM 697 CZ PHE A 49 -7.809 -6.342 -3.999 1.00 0.00 C ATOM 0 H PHE A 49 -7.958 -8.832 0.602 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.306 -7.791 0.010 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.071 -6.717 0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.695 -5.644 0.592 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -8.933 -7.922 -1.228 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -5.838 -5.064 -1.567 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -9.333 -7.780 -3.691 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -6.238 -4.922 -4.030 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.983 -6.280 -5.063 1.00 0.00 H new ATOM 707 N SER A 50 -5.034 -8.486 2.641 1.00 0.00 N ATOM 708 CA SER A 50 -4.512 -8.389 3.993 1.00 0.00 C ATOM 709 C SER A 50 -3.102 -7.795 3.968 1.00 0.00 C ATOM 710 O SER A 50 -2.583 -7.374 5.000 1.00 0.00 O ATOM 711 CB SER A 50 -4.499 -9.757 4.678 1.00 0.00 C ATOM 712 OG SER A 50 -4.026 -10.784 3.812 1.00 0.00 O ATOM 0 H SER A 50 -4.853 -9.376 2.177 1.00 0.00 H new ATOM 0 HA SER A 50 -5.166 -7.732 4.566 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.868 -9.712 5.565 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.506 -10.003 5.015 1.00 0.00 H new ATOM 0 HG SER A 50 -4.762 -11.102 3.249 1.00 0.00 H new ATOM 718 N PHE A 51 -2.522 -7.781 2.777 1.00 0.00 N ATOM 719 CA PHE A 51 -1.182 -7.246 2.603 1.00 0.00 C ATOM 720 C PHE A 51 -1.149 -5.745 2.897 1.00 0.00 C ATOM 721 O PHE A 51 -0.076 -5.153 3.002 1.00 0.00 O ATOM 722 CB PHE A 51 -0.794 -7.476 1.141 1.00 0.00 C ATOM 723 CG PHE A 51 -1.553 -6.592 0.149 1.00 0.00 C ATOM 724 CD1 PHE A 51 -1.265 -5.266 0.063 1.00 0.00 C ATOM 725 CD2 PHE A 51 -2.514 -7.133 -0.646 1.00 0.00 C ATOM 726 CE1 PHE A 51 -1.969 -4.445 -0.858 1.00 0.00 C ATOM 727 CE2 PHE A 51 -3.218 -6.313 -1.567 1.00 0.00 C ATOM 728 CZ PHE A 51 -2.931 -4.986 -1.653 1.00 0.00 C ATOM 0 H PHE A 51 -2.955 -8.132 1.923 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.493 -7.739 3.289 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.275 -7.297 1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -0.971 -8.522 0.889 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.501 -4.837 0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.742 -8.186 -0.577 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.741 -3.392 -0.927 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.981 -6.743 -2.199 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.467 -4.362 -2.353 1.00 0.00 H new ATOM 738 N LEU A 52 -2.337 -5.172 3.020 1.00 0.00 N ATOM 739 CA LEU A 52 -2.458 -3.751 3.299 1.00 0.00 C ATOM 740 C LEU A 52 -2.214 -3.506 4.790 1.00 0.00 C ATOM 741 O LEU A 52 -1.744 -2.438 5.178 1.00 0.00 O ATOM 742 CB LEU A 52 -3.803 -3.219 2.800 1.00 0.00 C ATOM 743 CG LEU A 52 -4.112 -3.460 1.321 1.00 0.00 C ATOM 744 CD1 LEU A 52 -5.621 -3.538 1.082 1.00 0.00 C ATOM 745 CD2 LEU A 52 -3.447 -2.399 0.442 1.00 0.00 C ATOM 0 H LEU A 52 -3.225 -5.666 2.932 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.698 -3.190 2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.595 -3.674 3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.839 -2.146 2.988 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.690 -4.424 1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.813 -3.710 0.023 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.040 -4.359 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -6.087 -2.601 1.388 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.683 -2.594 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.817 -1.412 0.720 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.367 -2.434 0.583 1.00 0.00 H new ATOM 757 N TYR A 53 -2.545 -4.514 5.584 1.00 0.00 N ATOM 758 CA TYR A 53 -2.369 -4.421 7.023 1.00 0.00 C ATOM 759 C TYR A 53 -1.212 -5.306 7.492 1.00 0.00 C ATOM 760 O TYR A 53 -0.233 -4.811 8.049 1.00 0.00 O ATOM 761 CB TYR A 53 -3.670 -4.935 7.642 1.00 0.00 C ATOM 762 CG TYR A 53 -4.931 -4.494 6.896 1.00 0.00 C ATOM 763 CD1 TYR A 53 -5.371 -3.189 6.997 1.00 0.00 C ATOM 764 CD2 TYR A 53 -5.627 -5.399 6.121 1.00 0.00 C ATOM 765 CE1 TYR A 53 -6.558 -2.774 6.294 1.00 0.00 C ATOM 766 CE2 TYR A 53 -6.814 -4.983 5.419 1.00 0.00 C ATOM 767 CZ TYR A 53 -7.220 -3.691 5.540 1.00 0.00 C ATOM 768 OH TYR A 53 -8.341 -3.298 4.877 1.00 0.00 O ATOM 0 H TYR A 53 -2.934 -5.399 5.258 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.143 -3.396 7.316 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.640 -6.024 7.672 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -3.731 -4.589 8.674 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -4.826 -2.480 7.602 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.282 -6.419 6.041 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -6.914 -1.757 6.364 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.369 -5.682 4.810 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.322 -3.653 3.964 1.00 0.00 H new ATOM 778 N ASP A 54 -1.361 -6.600 7.248 1.00 0.00 N ATOM 779 CA ASP A 54 -0.341 -7.558 7.638 1.00 0.00 C ATOM 780 C ASP A 54 1.042 -6.968 7.352 1.00 0.00 C ATOM 781 O ASP A 54 1.484 -6.940 6.205 1.00 0.00 O ATOM 782 CB ASP A 54 -0.474 -8.858 6.843 1.00 0.00 C ATOM 783 CG ASP A 54 -1.063 -10.035 7.622 1.00 0.00 C ATOM 784 OD1 ASP A 54 -2.308 -10.084 7.722 1.00 0.00 O ATOM 785 OD2 ASP A 54 -0.255 -10.861 8.100 1.00 0.00 O ATOM 0 H ASP A 54 -2.173 -7.007 6.785 1.00 0.00 H new ATOM 0 HA ASP A 54 -0.466 -7.770 8.700 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.099 -8.670 5.970 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.511 -9.143 6.474 1.00 0.00 H new ATOM 790 N PRO A 55 1.703 -6.499 8.444 1.00 0.00 N ATOM 791 CA PRO A 55 3.027 -5.912 8.323 1.00 0.00 C ATOM 792 C PRO A 55 4.088 -6.992 8.101 1.00 0.00 C ATOM 793 O PRO A 55 5.019 -6.801 7.320 1.00 0.00 O ATOM 794 CB PRO A 55 3.232 -5.134 9.612 1.00 0.00 C ATOM 795 CG PRO A 55 2.219 -5.690 10.600 1.00 0.00 C ATOM 796 CD PRO A 55 1.211 -6.516 9.819 1.00 0.00 C ATOM 0 HA PRO A 55 3.118 -5.255 7.458 1.00 0.00 H new ATOM 0 HB2 PRO A 55 4.249 -5.257 9.985 1.00 0.00 H new ATOM 0 HB3 PRO A 55 3.077 -4.067 9.453 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.716 -6.304 11.351 1.00 0.00 H new ATOM 0 HG3 PRO A 55 1.719 -4.880 11.131 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.149 -7.534 10.205 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.211 -6.088 9.887 1.00 0.00 H new ATOM 804 N ASN A 56 3.911 -8.103 8.801 1.00 0.00 N ATOM 805 CA ASN A 56 4.841 -9.213 8.690 1.00 0.00 C ATOM 806 C ASN A 56 5.100 -9.511 7.212 1.00 0.00 C ATOM 807 O ASN A 56 6.242 -9.722 6.808 1.00 0.00 O ATOM 808 CB ASN A 56 4.269 -10.478 9.334 1.00 0.00 C ATOM 809 CG ASN A 56 4.852 -10.693 10.732 1.00 0.00 C ATOM 810 OD1 ASN A 56 5.320 -9.776 11.386 1.00 0.00 O ATOM 811 ND2 ASN A 56 4.799 -11.954 11.152 1.00 0.00 N ATOM 0 H ASN A 56 3.137 -8.258 9.447 1.00 0.00 H new ATOM 0 HA ASN A 56 5.762 -8.933 9.201 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.184 -10.400 9.397 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.490 -11.342 8.707 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.164 -12.201 12.072 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.394 -12.674 10.554 1.00 0.00 H new ATOM 818 N SER A 57 4.020 -9.518 6.445 1.00 0.00 N ATOM 819 CA SER A 57 4.115 -9.786 5.020 1.00 0.00 C ATOM 820 C SER A 57 4.932 -8.689 4.335 1.00 0.00 C ATOM 821 O SER A 57 4.632 -7.505 4.479 1.00 0.00 O ATOM 822 CB SER A 57 2.727 -9.890 4.385 1.00 0.00 C ATOM 823 OG SER A 57 2.574 -11.088 3.630 1.00 0.00 O ATOM 0 H SER A 57 3.074 -9.342 6.784 1.00 0.00 H new ATOM 0 HA SER A 57 4.619 -10.743 4.885 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.967 -9.854 5.166 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.559 -9.029 3.737 1.00 0.00 H new ATOM 0 HG SER A 57 1.674 -11.118 3.242 1.00 0.00 H new ATOM 829 N GLN A 58 5.949 -9.122 3.604 1.00 0.00 N ATOM 830 CA GLN A 58 6.811 -8.191 2.896 1.00 0.00 C ATOM 831 C GLN A 58 6.000 -7.383 1.881 1.00 0.00 C ATOM 832 O GLN A 58 6.387 -6.275 1.514 1.00 0.00 O ATOM 833 CB GLN A 58 7.967 -8.925 2.214 1.00 0.00 C ATOM 834 CG GLN A 58 9.304 -8.246 2.518 1.00 0.00 C ATOM 835 CD GLN A 58 10.212 -9.164 3.338 1.00 0.00 C ATOM 836 OE1 GLN A 58 9.774 -9.889 4.216 1.00 0.00 O ATOM 837 NE2 GLN A 58 11.498 -9.093 3.005 1.00 0.00 N ATOM 0 H GLN A 58 6.195 -10.105 3.487 1.00 0.00 H new ATOM 0 HA GLN A 58 7.240 -7.500 3.622 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.996 -9.960 2.553 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.803 -8.947 1.137 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.800 -7.977 1.585 1.00 0.00 H new ATOM 0 HG3 GLN A 58 9.129 -7.319 3.064 1.00 0.00 H new ATOM 0 HE21 GLN A 58 11.798 -8.465 2.260 1.00 0.00 H new ATOM 0 HE22 GLN A 58 12.184 -9.667 3.495 1.00 0.00 H new ATOM 846 N GLY A 59 4.891 -7.970 1.457 1.00 0.00 N ATOM 847 CA GLY A 59 4.022 -7.318 0.491 1.00 0.00 C ATOM 848 C GLY A 59 3.653 -5.906 0.951 1.00 0.00 C ATOM 849 O GLY A 59 3.861 -4.938 0.221 1.00 0.00 O ATOM 0 H GLY A 59 4.574 -8.889 1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.520 -7.270 -0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.116 -7.908 0.355 1.00 0.00 H new ATOM 853 N TYR A 60 3.113 -5.833 2.158 1.00 0.00 N ATOM 854 CA TYR A 60 2.714 -4.556 2.724 1.00 0.00 C ATOM 855 C TYR A 60 3.779 -3.487 2.471 1.00 0.00 C ATOM 856 O TYR A 60 3.465 -2.385 2.025 1.00 0.00 O ATOM 857 CB TYR A 60 2.584 -4.784 4.231 1.00 0.00 C ATOM 858 CG TYR A 60 2.425 -3.497 5.044 1.00 0.00 C ATOM 859 CD1 TYR A 60 1.431 -2.596 4.721 1.00 0.00 C ATOM 860 CD2 TYR A 60 3.275 -3.238 6.100 1.00 0.00 C ATOM 861 CE1 TYR A 60 1.280 -1.385 5.486 1.00 0.00 C ATOM 862 CE2 TYR A 60 3.124 -2.027 6.865 1.00 0.00 C ATOM 863 CZ TYR A 60 2.134 -1.161 6.520 1.00 0.00 C ATOM 864 OH TYR A 60 1.992 -0.017 7.242 1.00 0.00 O ATOM 0 H TYR A 60 2.942 -6.638 2.760 1.00 0.00 H new ATOM 0 HA TYR A 60 1.784 -4.210 2.272 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.725 -5.428 4.418 1.00 0.00 H new ATOM 0 HB3 TYR A 60 3.466 -5.318 4.585 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.766 -2.799 3.894 1.00 0.00 H new ATOM 0 HD2 TYR A 60 4.053 -3.943 6.353 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.506 -0.671 5.244 1.00 0.00 H new ATOM 0 HE2 TYR A 60 3.782 -1.812 7.694 1.00 0.00 H new ATOM 0 HH TYR A 60 2.669 0.009 7.950 1.00 0.00 H new ATOM 874 N ARG A 61 5.018 -3.851 2.768 1.00 0.00 N ATOM 875 CA ARG A 61 6.132 -2.938 2.579 1.00 0.00 C ATOM 876 C ARG A 61 6.217 -2.500 1.115 1.00 0.00 C ATOM 877 O ARG A 61 6.247 -1.306 0.821 1.00 0.00 O ATOM 878 CB ARG A 61 7.455 -3.590 2.986 1.00 0.00 C ATOM 879 CG ARG A 61 7.601 -3.629 4.509 1.00 0.00 C ATOM 880 CD ARG A 61 8.140 -4.983 4.973 1.00 0.00 C ATOM 881 NE ARG A 61 9.127 -4.789 6.059 1.00 0.00 N ATOM 882 CZ ARG A 61 9.878 -5.771 6.576 1.00 0.00 C ATOM 883 NH1 ARG A 61 9.760 -7.021 6.108 1.00 0.00 N ATOM 884 NH2 ARG A 61 10.747 -5.503 7.560 1.00 0.00 N ATOM 0 H ARG A 61 5.275 -4.766 3.138 1.00 0.00 H new ATOM 0 HA ARG A 61 5.958 -2.069 3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.504 -4.603 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 61 8.287 -3.036 2.551 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.273 -2.835 4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.634 -3.439 4.976 1.00 0.00 H new ATOM 0 HD2 ARG A 61 7.320 -5.610 5.323 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.605 -5.505 4.137 1.00 0.00 H new ATOM 0 HE ARG A 61 9.243 -3.849 6.438 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.099 -7.225 5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 61 10.331 -7.769 6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 61 10.837 -4.551 7.916 1.00 0.00 H new ATOM 0 HH22 ARG A 61 11.319 -6.251 7.953 1.00 0.00 H new ATOM 898 N TYR A 62 6.253 -3.490 0.236 1.00 0.00 N ATOM 899 CA TYR A 62 6.334 -3.223 -1.190 1.00 0.00 C ATOM 900 C TYR A 62 5.149 -2.374 -1.657 1.00 0.00 C ATOM 901 O TYR A 62 5.262 -1.624 -2.625 1.00 0.00 O ATOM 902 CB TYR A 62 6.271 -4.587 -1.880 1.00 0.00 C ATOM 903 CG TYR A 62 5.801 -4.528 -3.334 1.00 0.00 C ATOM 904 CD1 TYR A 62 4.472 -4.290 -3.620 1.00 0.00 C ATOM 905 CD2 TYR A 62 6.705 -4.714 -4.360 1.00 0.00 C ATOM 906 CE1 TYR A 62 4.029 -4.234 -4.989 1.00 0.00 C ATOM 907 CE2 TYR A 62 6.262 -4.658 -5.729 1.00 0.00 C ATOM 908 CZ TYR A 62 4.945 -4.421 -5.976 1.00 0.00 C ATOM 909 OH TYR A 62 4.527 -4.369 -7.269 1.00 0.00 O ATOM 0 H TYR A 62 6.228 -4.479 0.484 1.00 0.00 H new ATOM 0 HA TYR A 62 7.247 -2.677 -1.426 1.00 0.00 H new ATOM 0 HB2 TYR A 62 7.259 -5.045 -1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 62 5.600 -5.236 -1.318 1.00 0.00 H new ATOM 0 HD1 TYR A 62 3.764 -4.146 -2.817 1.00 0.00 H new ATOM 0 HD2 TYR A 62 7.745 -4.902 -4.136 1.00 0.00 H new ATOM 0 HE1 TYR A 62 2.992 -4.048 -5.226 1.00 0.00 H new ATOM 0 HE2 TYR A 62 6.959 -4.801 -6.541 1.00 0.00 H new ATOM 0 HH TYR A 62 3.802 -5.015 -7.405 1.00 0.00 H new ATOM 919 N TYR A 63 4.041 -2.521 -0.946 1.00 0.00 N ATOM 920 CA TYR A 63 2.837 -1.777 -1.275 1.00 0.00 C ATOM 921 C TYR A 63 2.940 -0.327 -0.797 1.00 0.00 C ATOM 922 O TYR A 63 2.524 0.593 -1.499 1.00 0.00 O ATOM 923 CB TYR A 63 1.696 -2.469 -0.525 1.00 0.00 C ATOM 924 CG TYR A 63 0.537 -1.539 -0.162 1.00 0.00 C ATOM 925 CD1 TYR A 63 0.547 -0.860 1.040 1.00 0.00 C ATOM 926 CD2 TYR A 63 -0.520 -1.380 -1.035 1.00 0.00 C ATOM 927 CE1 TYR A 63 -0.544 0.015 1.382 1.00 0.00 C ATOM 928 CE2 TYR A 63 -1.611 -0.505 -0.693 1.00 0.00 C ATOM 929 CZ TYR A 63 -1.569 0.149 0.498 1.00 0.00 C ATOM 930 OH TYR A 63 -2.600 0.976 0.821 1.00 0.00 O ATOM 0 H TYR A 63 3.952 -3.144 -0.143 1.00 0.00 H new ATOM 0 HA TYR A 63 2.679 -1.760 -2.353 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.315 -3.286 -1.138 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.092 -2.913 0.388 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.373 -0.985 1.724 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.529 -1.912 -1.975 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.548 0.552 2.319 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.444 -0.371 -1.367 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.343 1.905 0.642 1.00 0.00 H new ATOM 940 N ARG A 64 3.496 -0.169 0.395 1.00 0.00 N ATOM 941 CA ARG A 64 3.659 1.153 0.975 1.00 0.00 C ATOM 942 C ARG A 64 4.711 1.948 0.198 1.00 0.00 C ATOM 943 O ARG A 64 4.545 3.144 -0.033 1.00 0.00 O ATOM 944 CB ARG A 64 4.080 1.063 2.443 1.00 0.00 C ATOM 945 CG ARG A 64 2.881 1.267 3.371 1.00 0.00 C ATOM 946 CD ARG A 64 2.877 2.680 3.959 1.00 0.00 C ATOM 947 NE ARG A 64 4.089 2.890 4.781 1.00 0.00 N ATOM 948 CZ ARG A 64 4.214 3.855 5.703 1.00 0.00 C ATOM 949 NH1 ARG A 64 3.201 4.703 5.925 1.00 0.00 N ATOM 950 NH2 ARG A 64 5.351 3.970 6.402 1.00 0.00 N ATOM 0 H ARG A 64 3.839 -0.935 0.975 1.00 0.00 H new ATOM 0 HA ARG A 64 2.697 1.662 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 64 4.533 0.090 2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.840 1.816 2.654 1.00 0.00 H new ATOM 0 HG2 ARG A 64 1.956 1.096 2.819 1.00 0.00 H new ATOM 0 HG3 ARG A 64 2.911 0.534 4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.840 3.417 3.156 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.985 2.827 4.568 1.00 0.00 H new ATOM 0 HE ARG A 64 4.879 2.261 4.637 1.00 0.00 H new ATOM 0 HH11 ARG A 64 2.335 4.614 5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.295 5.438 6.626 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.121 3.323 6.233 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.446 4.704 7.104 1.00 0.00 H new ATOM 964 N GLN A 65 5.771 1.250 -0.184 1.00 0.00 N ATOM 965 CA GLN A 65 6.849 1.875 -0.930 1.00 0.00 C ATOM 966 C GLN A 65 6.311 2.496 -2.221 1.00 0.00 C ATOM 967 O GLN A 65 6.475 3.692 -2.454 1.00 0.00 O ATOM 968 CB GLN A 65 7.964 0.871 -1.228 1.00 0.00 C ATOM 969 CG GLN A 65 9.336 1.549 -1.196 1.00 0.00 C ATOM 970 CD GLN A 65 10.454 0.517 -1.034 1.00 0.00 C ATOM 971 OE1 GLN A 65 10.393 -0.589 -1.546 1.00 0.00 O ATOM 972 NE2 GLN A 65 11.475 0.938 -0.293 1.00 0.00 N ATOM 0 H GLN A 65 5.906 0.258 0.010 1.00 0.00 H new ATOM 0 HA GLN A 65 7.275 2.670 -0.317 1.00 0.00 H new ATOM 0 HB2 GLN A 65 7.936 0.064 -0.496 1.00 0.00 H new ATOM 0 HB3 GLN A 65 7.800 0.420 -2.207 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.488 2.114 -2.116 1.00 0.00 H new ATOM 0 HG3 GLN A 65 9.374 2.263 -0.373 1.00 0.00 H new ATOM 0 HE21 GLN A 65 11.463 1.877 0.106 1.00 0.00 H new ATOM 0 HE22 GLN A 65 12.271 0.322 -0.124 1.00 0.00 H new ATOM 981 N LYS A 66 5.681 1.654 -3.026 1.00 0.00 N ATOM 982 CA LYS A 66 5.118 2.105 -4.288 1.00 0.00 C ATOM 983 C LYS A 66 4.315 3.386 -4.054 1.00 0.00 C ATOM 984 O LYS A 66 4.355 4.306 -4.870 1.00 0.00 O ATOM 985 CB LYS A 66 4.310 0.984 -4.945 1.00 0.00 C ATOM 986 CG LYS A 66 5.234 -0.063 -5.571 1.00 0.00 C ATOM 987 CD LYS A 66 6.097 0.556 -6.673 1.00 0.00 C ATOM 988 CE LYS A 66 6.308 -0.430 -7.823 1.00 0.00 C ATOM 989 NZ LYS A 66 7.536 -0.092 -8.577 1.00 0.00 N ATOM 0 H LYS A 66 5.548 0.662 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 66 5.912 2.350 -4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 66 3.668 0.510 -4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.657 1.402 -5.711 1.00 0.00 H new ATOM 0 HG2 LYS A 66 5.874 -0.494 -4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.639 -0.878 -5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 66 5.620 1.461 -7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 66 7.062 0.852 -6.261 1.00 0.00 H new ATOM 0 HE2 LYS A 66 6.382 -1.444 -7.431 1.00 0.00 H new ATOM 0 HE3 LYS A 66 5.447 -0.409 -8.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 7.664 -0.771 -9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 7.451 0.868 -8.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.357 -0.135 -7.940 1.00 0.00 H new ATOM 1003 N LEU A 67 3.603 3.405 -2.936 1.00 0.00 N ATOM 1004 CA LEU A 67 2.792 4.558 -2.585 1.00 0.00 C ATOM 1005 C LEU A 67 3.688 5.794 -2.482 1.00 0.00 C ATOM 1006 O LEU A 67 3.514 6.754 -3.231 1.00 0.00 O ATOM 1007 CB LEU A 67 1.983 4.277 -1.317 1.00 0.00 C ATOM 1008 CG LEU A 67 0.614 4.955 -1.231 1.00 0.00 C ATOM 1009 CD1 LEU A 67 -0.259 4.581 -2.430 1.00 0.00 C ATOM 1010 CD2 LEU A 67 -0.072 4.638 0.100 1.00 0.00 C ATOM 0 H LEU A 67 3.571 2.640 -2.262 1.00 0.00 H new ATOM 0 HA LEU A 67 2.058 4.760 -3.365 1.00 0.00 H new ATOM 0 HB2 LEU A 67 1.839 3.200 -1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 67 2.575 4.587 -0.456 1.00 0.00 H new ATOM 0 HG LEU A 67 0.764 6.034 -1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.226 5.076 -2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.231 4.899 -3.350 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.405 3.501 -2.451 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.043 5.132 0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.209 3.561 0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 67 0.547 4.996 0.923 1.00 0.00 H new ATOM 1022 N ASP A 68 4.626 5.730 -1.549 1.00 0.00 N ATOM 1023 CA ASP A 68 5.549 6.832 -1.339 1.00 0.00 C ATOM 1024 C ASP A 68 6.290 7.127 -2.645 1.00 0.00 C ATOM 1025 O ASP A 68 6.588 8.281 -2.946 1.00 0.00 O ATOM 1026 CB ASP A 68 6.589 6.483 -0.273 1.00 0.00 C ATOM 1027 CG ASP A 68 7.049 7.660 0.591 1.00 0.00 C ATOM 1028 OD1 ASP A 68 7.376 8.708 -0.005 1.00 0.00 O ATOM 1029 OD2 ASP A 68 7.063 7.483 1.829 1.00 0.00 O ATOM 0 H ASP A 68 4.767 4.932 -0.930 1.00 0.00 H new ATOM 0 HA ASP A 68 4.973 7.697 -1.011 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.175 5.713 0.378 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.460 6.050 -0.765 1.00 0.00 H new ATOM 1034 N GLU A 69 6.567 6.063 -3.384 1.00 0.00 N ATOM 1035 CA GLU A 69 7.268 6.193 -4.650 1.00 0.00 C ATOM 1036 C GLU A 69 6.520 7.156 -5.574 1.00 0.00 C ATOM 1037 O GLU A 69 7.064 8.183 -5.976 1.00 0.00 O ATOM 1038 CB GLU A 69 7.455 4.828 -5.316 1.00 0.00 C ATOM 1039 CG GLU A 69 8.852 4.703 -5.927 1.00 0.00 C ATOM 1040 CD GLU A 69 9.035 5.689 -7.083 1.00 0.00 C ATOM 1041 OE1 GLU A 69 8.009 6.012 -7.721 1.00 0.00 O ATOM 1042 OE2 GLU A 69 10.196 6.096 -7.303 1.00 0.00 O ATOM 0 H GLU A 69 6.319 5.107 -3.130 1.00 0.00 H new ATOM 0 HA GLU A 69 8.259 6.604 -4.454 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.303 4.037 -4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.701 4.691 -6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.606 4.890 -5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.007 3.685 -6.285 1.00 0.00 H new ATOM 1049 N PHE A 70 5.285 6.789 -5.884 1.00 0.00 N ATOM 1050 CA PHE A 70 4.457 7.608 -6.753 1.00 0.00 C ATOM 1051 C PHE A 70 4.128 8.948 -6.093 1.00 0.00 C ATOM 1052 O PHE A 70 4.265 10.001 -6.714 1.00 0.00 O ATOM 1053 CB PHE A 70 3.158 6.836 -6.990 1.00 0.00 C ATOM 1054 CG PHE A 70 3.362 5.349 -7.286 1.00 0.00 C ATOM 1055 CD1 PHE A 70 4.503 4.928 -7.896 1.00 0.00 C ATOM 1056 CD2 PHE A 70 2.404 4.449 -6.939 1.00 0.00 C ATOM 1057 CE1 PHE A 70 4.692 3.548 -8.171 1.00 0.00 C ATOM 1058 CE2 PHE A 70 2.594 3.069 -7.214 1.00 0.00 C ATOM 1059 CZ PHE A 70 3.734 2.647 -7.824 1.00 0.00 C ATOM 0 H PHE A 70 4.838 5.936 -5.549 1.00 0.00 H new ATOM 0 HA PHE A 70 4.984 7.813 -7.685 1.00 0.00 H new ATOM 0 HB2 PHE A 70 2.522 6.937 -6.110 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.624 7.292 -7.824 1.00 0.00 H new ATOM 0 HD1 PHE A 70 5.264 5.643 -8.171 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.499 4.784 -6.454 1.00 0.00 H new ATOM 0 HE1 PHE A 70 5.597 3.213 -8.656 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.833 2.354 -6.939 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.878 1.597 -8.033 1.00 0.00 H new ATOM 1069 N ARG A 71 3.698 8.866 -4.842 1.00 0.00 N ATOM 1070 CA ARG A 71 3.348 10.059 -4.091 1.00 0.00 C ATOM 1071 C ARG A 71 4.359 11.175 -4.365 1.00 0.00 C ATOM 1072 O ARG A 71 3.983 12.268 -4.785 1.00 0.00 O ATOM 1073 CB ARG A 71 3.309 9.773 -2.588 1.00 0.00 C ATOM 1074 CG ARG A 71 2.000 9.087 -2.194 1.00 0.00 C ATOM 1075 CD ARG A 71 2.056 8.586 -0.750 1.00 0.00 C ATOM 1076 NE ARG A 71 0.862 9.048 -0.007 1.00 0.00 N ATOM 1077 CZ ARG A 71 0.777 9.085 1.330 1.00 0.00 C ATOM 1078 NH1 ARG A 71 1.815 8.688 2.078 1.00 0.00 N ATOM 1079 NH2 ARG A 71 -0.346 9.519 1.918 1.00 0.00 N ATOM 0 H ARG A 71 3.584 7.991 -4.330 1.00 0.00 H new ATOM 0 HA ARG A 71 2.356 10.375 -4.415 1.00 0.00 H new ATOM 0 HB2 ARG A 71 4.153 9.140 -2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 71 3.416 10.706 -2.034 1.00 0.00 H new ATOM 0 HG2 ARG A 71 1.171 9.785 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.807 8.250 -2.866 1.00 0.00 H new ATOM 0 HD2 ARG A 71 2.104 7.497 -0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 71 2.961 8.952 -0.264 1.00 0.00 H new ATOM 0 HE ARG A 71 0.053 9.358 -0.546 1.00 0.00 H new ATOM 0 HH11 ARG A 71 2.670 8.358 1.630 1.00 0.00 H new ATOM 0 HH12 ARG A 71 1.751 8.716 3.096 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.136 9.821 1.348 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.411 9.547 2.936 1.00 0.00 H new