USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 484 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 74 MET CE :methyl -159:sc= 0 (180deg=-0.816) USER MOD Set 1.2: A 97 ASN : amide:sc= 0 K(o=0,f=-1.9) USER MOD Single : A 16 HIS : no HD1:sc= -1.24 X(o=-1.2,f=-1.5) USER MOD Single : A 20 HIS :FLIP no HE2:sc= -2.11 F(o=-2.6!,f=-2.1) USER MOD Single : A 49 LYS NZ :NH3+ 173:sc= 0.342 (180deg=0.32) USER MOD Single : A 53 SER OG : rot 25:sc= 0.951 USER MOD Single : A 54 ASN : amide:sc= 0.396 X(o=0.4,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.304 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00949 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 36:sc= -0.755 USER MOD Single : A 62 ASN : amide:sc= -0.189 K(o=-0.19,f=-1.8!) USER MOD Single : A 75 HIS : no HE2:sc= -2.66 K(o=-2.7,f=-5.3!) USER MOD Single : A 76 SER OG : rot -131:sc= 0.53 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0507 USER MOD Single : A 79 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.054) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc=-0.00374 K(o=-0.0037,f=-0.53) USER MOD Single : A 91 LYS NZ :NH3+ -148:sc= 0.61 (180deg=0.29) USER MOD Single : A 92 THR OG1 : rot -157:sc= -0.723 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.104 11.690 1.798 1.00 0.52 N ATOM 184 CA PHE A 14 -7.377 11.169 1.326 1.00 0.56 C ATOM 185 C PHE A 14 -7.199 9.843 0.582 1.00 0.49 C ATOM 186 O PHE A 14 -7.852 8.849 0.890 1.00 0.56 O ATOM 187 CB PHE A 14 -8.040 12.241 0.452 1.00 0.64 C ATOM 188 CG PHE A 14 -9.514 12.017 0.197 1.00 0.88 C ATOM 189 CD1 PHE A 14 -10.419 12.092 1.271 1.00 1.99 C ATOM 190 CD2 PHE A 14 -9.992 11.791 -1.107 1.00 1.91 C ATOM 191 CE1 PHE A 14 -11.797 11.943 1.045 1.00 2.25 C ATOM 192 CE2 PHE A 14 -11.373 11.652 -1.335 1.00 2.30 C ATOM 193 CZ PHE A 14 -12.275 11.726 -0.259 1.00 1.89 C ATOM 0 HA PHE A 14 -8.025 10.948 2.174 1.00 0.56 H new ATOM 0 HB2 PHE A 14 -7.910 13.212 0.929 1.00 0.64 H new ATOM 0 HB3 PHE A 14 -7.521 12.284 -0.505 1.00 0.64 H new ATOM 0 HD1 PHE A 14 -10.053 12.265 2.272 1.00 1.99 H new ATOM 0 HD2 PHE A 14 -9.299 11.724 -1.932 1.00 1.91 H new ATOM 0 HE1 PHE A 14 -12.489 11.995 1.873 1.00 2.25 H new ATOM 0 HE2 PHE A 14 -11.741 11.488 -2.337 1.00 2.30 H new ATOM 0 HZ PHE A 14 -13.335 11.616 -0.434 1.00 1.89 H new ATOM 203 N ILE A 15 -6.295 9.800 -0.396 1.00 0.37 N ATOM 204 CA ILE A 15 -6.029 8.586 -1.154 1.00 0.37 C ATOM 205 C ILE A 15 -5.408 7.492 -0.282 1.00 0.33 C ATOM 206 O ILE A 15 -5.636 6.313 -0.547 1.00 0.36 O ATOM 207 CB ILE A 15 -5.157 8.854 -2.378 1.00 0.35 C ATOM 208 CG1 ILE A 15 -3.750 9.266 -1.934 1.00 0.29 C ATOM 209 CG2 ILE A 15 -5.842 9.856 -3.309 1.00 0.43 C ATOM 210 CD1 ILE A 15 -3.062 10.227 -2.889 1.00 0.44 C ATOM 0 H ILE A 15 -5.732 10.601 -0.681 1.00 0.37 H new ATOM 0 HA ILE A 15 -6.996 8.227 -1.505 1.00 0.37 H new ATOM 0 HB ILE A 15 -5.035 7.944 -2.965 1.00 0.35 H new ATOM 0 HG12 ILE A 15 -3.811 9.729 -0.949 1.00 0.29 H new ATOM 0 HG13 ILE A 15 -3.136 8.372 -1.828 1.00 0.29 H new ATOM 0 HG21 ILE A 15 -5.209 10.038 -4.177 1.00 0.43 H new ATOM 0 HG22 ILE A 15 -6.800 9.452 -3.637 1.00 0.43 H new ATOM 0 HG23 ILE A 15 -6.006 10.793 -2.777 1.00 0.43 H new ATOM 0 HD11 ILE A 15 -2.071 10.472 -2.507 1.00 0.44 H new ATOM 0 HD12 ILE A 15 -2.968 9.760 -3.870 1.00 0.44 H new ATOM 0 HD13 ILE A 15 -3.653 11.139 -2.976 1.00 0.44 H new ATOM 222 N HIS A 16 -4.604 7.849 0.732 1.00 0.31 N ATOM 223 CA HIS A 16 -4.063 6.842 1.636 1.00 0.31 C ATOM 224 C HIS A 16 -5.253 6.118 2.261 1.00 0.37 C ATOM 225 O HIS A 16 -5.339 4.894 2.229 1.00 0.39 O ATOM 226 CB HIS A 16 -3.132 7.479 2.693 1.00 0.36 C ATOM 227 CG HIS A 16 -2.744 6.629 3.893 1.00 0.33 C ATOM 228 ND1 HIS A 16 -1.458 6.255 4.241 1.00 0.43 N ATOM 229 CD2 HIS A 16 -3.563 6.275 4.934 1.00 0.49 C ATOM 230 CE1 HIS A 16 -1.501 5.682 5.463 1.00 0.42 C ATOM 231 NE2 HIS A 16 -2.772 5.683 5.905 1.00 0.49 N ATOM 0 H HIS A 16 -4.323 8.808 0.938 1.00 0.31 H new ATOM 0 HA HIS A 16 -3.440 6.127 1.099 1.00 0.31 H new ATOM 0 HB2 HIS A 16 -2.216 7.789 2.191 1.00 0.36 H new ATOM 0 HB3 HIS A 16 -3.614 8.384 3.064 1.00 0.36 H new ATOM 0 HD2 HIS A 16 -4.631 6.430 4.987 1.00 0.49 H new ATOM 0 HE1 HIS A 16 -0.651 5.286 6.000 1.00 0.42 H new ATOM 0 HE2 HIS A 16 -3.096 5.313 6.798 1.00 0.49 H new ATOM 240 N GLU A 17 -6.186 6.883 2.828 1.00 0.43 N ATOM 241 CA GLU A 17 -7.380 6.332 3.448 1.00 0.50 C ATOM 242 C GLU A 17 -8.176 5.489 2.455 1.00 0.51 C ATOM 243 O GLU A 17 -8.614 4.405 2.822 1.00 0.59 O ATOM 244 CB GLU A 17 -8.225 7.444 4.076 1.00 0.55 C ATOM 245 CG GLU A 17 -7.491 8.024 5.288 1.00 0.67 C ATOM 246 CD GLU A 17 -8.334 9.088 5.987 1.00 1.09 C ATOM 247 OE1 GLU A 17 -9.294 8.684 6.679 1.00 1.85 O ATOM 248 OE2 GLU A 17 -8.001 10.283 5.824 1.00 2.01 O ATOM 0 H GLU A 17 -6.131 7.901 2.868 1.00 0.43 H new ATOM 0 HA GLU A 17 -7.076 5.664 4.254 1.00 0.50 H new ATOM 0 HB2 GLU A 17 -8.415 8.228 3.343 1.00 0.55 H new ATOM 0 HB3 GLU A 17 -9.195 7.050 4.380 1.00 0.55 H new ATOM 0 HG2 GLU A 17 -7.255 7.224 5.990 1.00 0.67 H new ATOM 0 HG3 GLU A 17 -6.544 8.459 4.969 1.00 0.67 H new ATOM 255 N PHE A 18 -8.321 5.926 1.200 1.00 0.49 N ATOM 256 CA PHE A 18 -8.981 5.146 0.151 1.00 0.54 C ATOM 257 C PHE A 18 -8.408 3.743 0.049 1.00 0.48 C ATOM 258 O PHE A 18 -9.178 2.787 0.003 1.00 0.49 O ATOM 259 CB PHE A 18 -8.888 5.852 -1.207 1.00 0.57 C ATOM 260 CG PHE A 18 -10.198 6.416 -1.705 1.00 0.96 C ATOM 261 CD1 PHE A 18 -10.681 7.634 -1.190 1.00 2.47 C ATOM 262 CD2 PHE A 18 -10.936 5.724 -2.682 1.00 1.48 C ATOM 263 CE1 PHE A 18 -11.902 8.151 -1.653 1.00 3.04 C ATOM 264 CE2 PHE A 18 -12.154 6.247 -3.149 1.00 1.81 C ATOM 265 CZ PHE A 18 -12.637 7.462 -2.633 1.00 2.26 C ATOM 0 H PHE A 18 -7.982 6.834 0.883 1.00 0.49 H new ATOM 0 HA PHE A 18 -10.031 5.064 0.430 1.00 0.54 H new ATOM 0 HB2 PHE A 18 -8.162 6.661 -1.134 1.00 0.57 H new ATOM 0 HB3 PHE A 18 -8.506 5.147 -1.945 1.00 0.57 H new ATOM 0 HD1 PHE A 18 -10.115 8.169 -0.442 1.00 2.47 H new ATOM 0 HD2 PHE A 18 -10.566 4.788 -3.074 1.00 1.48 H new ATOM 0 HE1 PHE A 18 -12.278 9.082 -1.254 1.00 3.04 H new ATOM 0 HE2 PHE A 18 -12.717 5.717 -3.902 1.00 1.81 H new ATOM 0 HZ PHE A 18 -13.573 7.866 -2.990 1.00 2.26 H new ATOM 275 N GLY A 19 -7.079 3.600 0.026 1.00 0.44 N ATOM 276 CA GLY A 19 -6.467 2.277 0.053 1.00 0.42 C ATOM 277 C GLY A 19 -7.090 1.422 1.156 1.00 0.38 C ATOM 278 O GLY A 19 -7.553 0.307 0.924 1.00 0.36 O ATOM 0 H GLY A 19 -6.418 4.376 -0.011 1.00 0.44 H new ATOM 0 HA2 GLY A 19 -6.599 1.789 -0.912 1.00 0.42 H new ATOM 0 HA3 GLY A 19 -5.394 2.370 0.219 1.00 0.42 H new ATOM 282 N HIS A 20 -7.163 1.980 2.363 1.00 0.39 N ATOM 283 CA HIS A 20 -7.752 1.308 3.506 1.00 0.38 C ATOM 284 C HIS A 20 -9.234 1.000 3.283 1.00 0.36 C ATOM 285 O HIS A 20 -9.707 -0.064 3.668 1.00 0.42 O ATOM 286 CB HIS A 20 -7.541 2.176 4.755 1.00 0.48 C ATOM 287 CG HIS A 20 -7.394 1.388 6.026 1.00 0.64 C ATOM 288 ND1 HIS A 20 -8.179 0.342 6.424 1.00 0.55 N flip ATOM 289 CD2 HIS A 20 -6.420 1.590 6.985 1.00 1.74 C flip ATOM 290 CE1 HIS A 20 -7.690 -0.080 7.643 1.00 0.96 C flip ATOM 291 NE2 HIS A 20 -6.627 0.689 7.962 1.00 1.90 N flip ATOM 0 H HIS A 20 -6.812 2.915 2.570 1.00 0.39 H new ATOM 0 HA HIS A 20 -7.258 0.347 3.646 1.00 0.38 H new ATOM 0 HB2 HIS A 20 -6.650 2.788 4.614 1.00 0.48 H new ATOM 0 HB3 HIS A 20 -8.384 2.859 4.858 1.00 0.48 H new ATOM 0 HD1 HIS A 20 -8.973 -0.051 5.918 1.00 0.55 H new ATOM 0 HD2 HIS A 20 -5.637 2.334 6.956 1.00 1.74 H new ATOM 0 HE1 HIS A 20 -8.089 -0.887 8.240 1.00 0.96 H new ATOM 300 N ALA A 21 -9.997 1.914 2.687 1.00 0.42 N ATOM 301 CA ALA A 21 -11.410 1.683 2.433 1.00 0.49 C ATOM 302 C ALA A 21 -11.585 0.467 1.523 1.00 0.49 C ATOM 303 O ALA A 21 -12.558 -0.272 1.644 1.00 0.57 O ATOM 304 CB ALA A 21 -12.047 2.938 1.830 1.00 0.60 C ATOM 0 H ALA A 21 -9.656 2.822 2.372 1.00 0.42 H new ATOM 0 HA ALA A 21 -11.919 1.472 3.373 1.00 0.49 H new ATOM 0 HB1 ALA A 21 -13.105 2.755 1.643 1.00 0.60 H new ATOM 0 HB2 ALA A 21 -11.940 3.770 2.525 1.00 0.60 H new ATOM 0 HB3 ALA A 21 -11.550 3.183 0.891 1.00 0.60 H new ATOM 310 N VAL A 22 -10.641 0.226 0.612 1.00 0.48 N ATOM 311 CA VAL A 22 -10.751 -0.948 -0.245 1.00 0.56 C ATOM 312 C VAL A 22 -10.510 -2.235 0.548 1.00 0.54 C ATOM 313 O VAL A 22 -11.189 -3.232 0.298 1.00 0.58 O ATOM 314 CB VAL A 22 -9.869 -0.792 -1.498 1.00 0.67 C ATOM 315 CG1 VAL A 22 -9.972 -2.003 -2.432 1.00 0.81 C ATOM 316 CG2 VAL A 22 -10.314 0.436 -2.308 1.00 0.75 C ATOM 0 H VAL A 22 -9.819 0.808 0.453 1.00 0.48 H new ATOM 0 HA VAL A 22 -11.773 -1.032 -0.616 1.00 0.56 H new ATOM 0 HB VAL A 22 -8.844 -0.690 -1.142 1.00 0.67 H new ATOM 0 HG11 VAL A 22 -9.333 -1.847 -3.301 1.00 0.81 H new ATOM 0 HG12 VAL A 22 -9.651 -2.900 -1.902 1.00 0.81 H new ATOM 0 HG13 VAL A 22 -11.005 -2.124 -2.758 1.00 0.81 H new ATOM 0 HG21 VAL A 22 -9.684 0.537 -3.192 1.00 0.75 H new ATOM 0 HG22 VAL A 22 -11.353 0.312 -2.615 1.00 0.75 H new ATOM 0 HG23 VAL A 22 -10.222 1.331 -1.692 1.00 0.75 H new ATOM 326 N ASP A 23 -9.624 -2.217 1.549 1.00 0.55 N ATOM 327 CA ASP A 23 -9.474 -3.366 2.450 1.00 0.65 C ATOM 328 C ASP A 23 -10.776 -3.674 3.176 1.00 0.62 C ATOM 329 O ASP A 23 -11.030 -4.818 3.551 1.00 0.73 O ATOM 330 CB ASP A 23 -8.393 -3.146 3.518 1.00 0.83 C ATOM 331 CG ASP A 23 -6.979 -3.248 2.978 1.00 1.05 C ATOM 332 OD1 ASP A 23 -6.806 -3.954 1.960 1.00 2.13 O ATOM 333 OD2 ASP A 23 -6.116 -2.576 3.589 1.00 2.42 O ATOM 0 H ASP A 23 -9.007 -1.431 1.755 1.00 0.55 H new ATOM 0 HA ASP A 23 -9.183 -4.197 1.808 1.00 0.65 H new ATOM 0 HB2 ASP A 23 -8.532 -2.163 3.967 1.00 0.83 H new ATOM 0 HB3 ASP A 23 -8.524 -3.880 4.313 1.00 0.83 H new ATOM 692 N ASP A 46 4.935 -11.968 4.871 1.00 1.31 N ATOM 693 CA ASP A 46 6.212 -11.795 4.146 1.00 1.26 C ATOM 694 C ASP A 46 6.426 -10.356 3.671 1.00 0.98 C ATOM 695 O ASP A 46 7.269 -9.636 4.197 1.00 0.83 O ATOM 696 CB ASP A 46 6.363 -12.790 2.983 1.00 1.56 C ATOM 697 CG ASP A 46 7.592 -12.443 2.136 1.00 2.18 C ATOM 698 OD1 ASP A 46 8.724 -12.646 2.616 1.00 3.03 O ATOM 699 OD2 ASP A 46 7.409 -11.917 1.014 1.00 3.03 O ATOM 0 HA ASP A 46 6.997 -12.016 4.869 1.00 1.26 H new ATOM 0 HB2 ASP A 46 6.457 -13.803 3.373 1.00 1.56 H new ATOM 0 HB3 ASP A 46 5.468 -12.770 2.361 1.00 1.56 H new ATOM 704 N ILE A 47 5.612 -9.939 2.712 1.00 0.98 N ATOM 705 CA ILE A 47 5.459 -8.620 2.133 1.00 0.65 C ATOM 706 C ILE A 47 5.595 -7.552 3.224 1.00 0.50 C ATOM 707 O ILE A 47 6.540 -6.770 3.249 1.00 0.48 O ATOM 708 CB ILE A 47 4.065 -8.604 1.454 1.00 0.47 C ATOM 709 CG1 ILE A 47 3.865 -9.677 0.374 1.00 0.56 C ATOM 710 CG2 ILE A 47 3.725 -7.228 0.890 1.00 0.38 C ATOM 711 CD1 ILE A 47 4.536 -9.277 -0.923 1.00 0.56 C ATOM 0 H ILE A 47 4.969 -10.598 2.273 1.00 0.98 H new ATOM 0 HA ILE A 47 6.230 -8.397 1.396 1.00 0.65 H new ATOM 0 HB ILE A 47 3.373 -8.849 2.260 1.00 0.47 H new ATOM 0 HG12 ILE A 47 4.273 -10.626 0.720 1.00 0.56 H new ATOM 0 HG13 ILE A 47 2.800 -9.831 0.203 1.00 0.56 H new ATOM 0 HG21 ILE A 47 2.741 -7.259 0.423 1.00 0.38 H new ATOM 0 HG22 ILE A 47 3.721 -6.495 1.697 1.00 0.38 H new ATOM 0 HG23 ILE A 47 4.470 -6.945 0.147 1.00 0.38 H new ATOM 0 HD11 ILE A 47 4.378 -10.055 -1.670 1.00 0.56 H new ATOM 0 HD12 ILE A 47 4.109 -8.340 -1.280 1.00 0.56 H new ATOM 0 HD13 ILE A 47 5.605 -9.147 -0.755 1.00 0.56 H new ATOM 723 N PHE A 48 4.657 -7.523 4.167 1.00 0.45 N ATOM 724 CA PHE A 48 4.690 -6.556 5.251 1.00 0.36 C ATOM 725 C PHE A 48 5.898 -6.751 6.168 1.00 0.34 C ATOM 726 O PHE A 48 6.324 -5.819 6.837 1.00 0.32 O ATOM 727 CB PHE A 48 3.383 -6.673 6.039 1.00 0.40 C ATOM 728 CG PHE A 48 3.377 -5.858 7.312 1.00 0.38 C ATOM 729 CD1 PHE A 48 3.679 -4.491 7.251 1.00 0.33 C ATOM 730 CD2 PHE A 48 3.153 -6.467 8.560 1.00 0.44 C ATOM 731 CE1 PHE A 48 3.787 -3.737 8.424 1.00 0.35 C ATOM 732 CE2 PHE A 48 3.178 -5.694 9.735 1.00 0.46 C ATOM 733 CZ PHE A 48 3.520 -4.331 9.668 1.00 0.42 C ATOM 0 H PHE A 48 3.863 -8.163 4.199 1.00 0.45 H new ATOM 0 HA PHE A 48 4.790 -5.557 4.827 1.00 0.36 H new ATOM 0 HB2 PHE A 48 2.556 -6.352 5.406 1.00 0.40 H new ATOM 0 HB3 PHE A 48 3.208 -7.720 6.285 1.00 0.40 H new ATOM 0 HD1 PHE A 48 3.829 -4.017 6.292 1.00 0.33 H new ATOM 0 HD2 PHE A 48 2.962 -7.528 8.616 1.00 0.44 H new ATOM 0 HE1 PHE A 48 4.076 -2.698 8.373 1.00 0.35 H new ATOM 0 HE2 PHE A 48 2.935 -6.145 10.686 1.00 0.46 H new ATOM 0 HZ PHE A 48 3.577 -3.743 10.572 1.00 0.42 H new ATOM 743 N LYS A 49 6.448 -7.957 6.278 1.00 0.44 N ATOM 744 CA LYS A 49 7.541 -8.149 7.214 1.00 0.41 C ATOM 745 C LYS A 49 8.796 -7.430 6.744 1.00 0.42 C ATOM 746 O LYS A 49 9.444 -6.768 7.547 1.00 0.43 O ATOM 747 CB LYS A 49 7.831 -9.637 7.443 1.00 0.52 C ATOM 748 CG LYS A 49 6.631 -10.405 8.005 1.00 1.04 C ATOM 749 CD LYS A 49 6.285 -9.987 9.440 1.00 0.91 C ATOM 750 CE LYS A 49 5.299 -8.814 9.476 1.00 0.79 C ATOM 751 NZ LYS A 49 5.199 -8.228 10.828 1.00 0.97 N ATOM 0 H LYS A 49 6.166 -8.784 5.752 1.00 0.44 H new ATOM 0 HA LYS A 49 7.232 -7.717 8.166 1.00 0.41 H new ATOM 0 HB2 LYS A 49 8.135 -10.091 6.500 1.00 0.52 H new ATOM 0 HB3 LYS A 49 8.671 -9.735 8.130 1.00 0.52 H new ATOM 0 HG2 LYS A 49 5.765 -10.240 7.363 1.00 1.04 H new ATOM 0 HG3 LYS A 49 6.845 -11.474 7.983 1.00 1.04 H new ATOM 0 HD2 LYS A 49 5.857 -10.837 9.972 1.00 0.91 H new ATOM 0 HD3 LYS A 49 7.198 -9.709 9.967 1.00 0.91 H new ATOM 0 HE2 LYS A 49 5.619 -8.048 8.770 1.00 0.79 H new ATOM 0 HE3 LYS A 49 4.315 -9.155 9.153 1.00 0.79 H new ATOM 0 HZ1 LYS A 49 4.617 -7.367 10.791 1.00 0.97 H new ATOM 0 HZ2 LYS A 49 4.759 -8.915 11.473 1.00 0.97 H new ATOM 0 HZ3 LYS A 49 6.150 -7.988 11.174 1.00 0.97 H new ATOM 765 N GLU A 50 9.157 -7.603 5.476 1.00 0.51 N ATOM 766 CA GLU A 50 10.365 -7.005 4.928 1.00 0.60 C ATOM 767 C GLU A 50 10.006 -5.620 4.388 1.00 0.51 C ATOM 768 O GLU A 50 10.468 -4.588 4.870 1.00 0.54 O ATOM 769 CB GLU A 50 10.923 -7.916 3.815 1.00 0.77 C ATOM 770 CG GLU A 50 12.402 -8.289 3.958 1.00 1.51 C ATOM 771 CD GLU A 50 13.329 -7.075 4.038 1.00 2.27 C ATOM 772 OE1 GLU A 50 13.395 -6.490 5.141 1.00 2.88 O ATOM 773 OE2 GLU A 50 13.990 -6.781 3.018 1.00 3.36 O ATOM 0 H GLU A 50 8.624 -8.157 4.806 1.00 0.51 H new ATOM 0 HA GLU A 50 11.135 -6.900 5.692 1.00 0.60 H new ATOM 0 HB2 GLU A 50 10.334 -8.833 3.789 1.00 0.77 H new ATOM 0 HB3 GLU A 50 10.781 -7.419 2.855 1.00 0.77 H new ATOM 0 HG2 GLU A 50 12.531 -8.895 4.855 1.00 1.51 H new ATOM 0 HG3 GLU A 50 12.697 -8.907 3.110 1.00 1.51 H new ATOM 780 N GLU A 51 9.137 -5.594 3.376 1.00 0.46 N ATOM 781 CA GLU A 51 8.880 -4.381 2.615 1.00 0.41 C ATOM 782 C GLU A 51 8.183 -3.358 3.518 1.00 0.35 C ATOM 783 O GLU A 51 8.417 -2.152 3.418 1.00 0.36 O ATOM 784 CB GLU A 51 8.036 -4.673 1.371 1.00 0.40 C ATOM 785 CG GLU A 51 8.301 -5.999 0.634 1.00 0.58 C ATOM 786 CD GLU A 51 9.762 -6.363 0.397 1.00 1.02 C ATOM 787 OE1 GLU A 51 10.504 -5.478 -0.073 1.00 2.20 O ATOM 788 OE2 GLU A 51 10.078 -7.564 0.592 1.00 2.01 O ATOM 0 H GLU A 51 8.600 -6.405 3.068 1.00 0.46 H new ATOM 0 HA GLU A 51 9.830 -3.972 2.271 1.00 0.41 H new ATOM 0 HB2 GLU A 51 6.986 -4.653 1.663 1.00 0.40 H new ATOM 0 HB3 GLU A 51 8.185 -3.858 0.663 1.00 0.40 H new ATOM 0 HG2 GLU A 51 7.836 -6.805 1.203 1.00 0.58 H new ATOM 0 HG3 GLU A 51 7.798 -5.959 -0.332 1.00 0.58 H new ATOM 795 N GLY A 52 7.359 -3.848 4.451 1.00 0.31 N ATOM 796 CA GLY A 52 6.797 -3.105 5.562 1.00 0.29 C ATOM 797 C GLY A 52 7.821 -2.677 6.616 1.00 0.28 C ATOM 798 O GLY A 52 7.530 -2.677 7.809 1.00 0.32 O ATOM 0 H GLY A 52 7.057 -4.822 4.443 1.00 0.31 H new ATOM 0 HA2 GLY A 52 6.299 -2.216 5.175 1.00 0.29 H new ATOM 0 HA3 GLY A 52 6.032 -3.715 6.042 1.00 0.29 H new ATOM 802 N SER A 53 9.014 -2.247 6.205 1.00 0.30 N ATOM 803 CA SER A 53 9.854 -1.335 6.966 1.00 0.34 C ATOM 804 C SER A 53 10.651 -0.423 6.027 1.00 0.39 C ATOM 805 O SER A 53 11.691 0.094 6.427 1.00 0.64 O ATOM 806 CB SER A 53 10.782 -2.134 7.891 1.00 0.44 C ATOM 807 OG SER A 53 10.057 -2.657 8.987 1.00 2.11 O ATOM 0 H SER A 53 9.427 -2.531 5.317 1.00 0.30 H new ATOM 0 HA SER A 53 9.221 -0.696 7.582 1.00 0.34 H new ATOM 0 HB2 SER A 53 11.248 -2.947 7.334 1.00 0.44 H new ATOM 0 HB3 SER A 53 11.586 -1.493 8.252 1.00 0.44 H new ATOM 0 HG SER A 53 9.113 -2.750 8.740 1.00 2.11 H new ATOM 813 N ASN A 54 10.178 -0.190 4.794 1.00 0.31 N ATOM 814 CA ASN A 54 10.983 0.504 3.789 1.00 0.44 C ATOM 815 C ASN A 54 10.235 1.634 3.094 1.00 0.46 C ATOM 816 O ASN A 54 10.846 2.652 2.771 1.00 0.59 O ATOM 817 CB ASN A 54 11.539 -0.510 2.774 1.00 0.59 C ATOM 818 CG ASN A 54 12.887 -0.103 2.179 1.00 0.86 C ATOM 819 OD1 ASN A 54 13.790 -0.919 2.065 1.00 1.48 O ATOM 820 ND2 ASN A 54 13.088 1.149 1.788 1.00 2.77 N ATOM 0 H ASN A 54 9.251 -0.470 4.475 1.00 0.31 H new ATOM 0 HA ASN A 54 11.812 0.981 4.312 1.00 0.44 H new ATOM 0 HB2 ASN A 54 11.644 -1.479 3.262 1.00 0.59 H new ATOM 0 HB3 ASN A 54 10.818 -0.636 1.966 1.00 0.59 H new ATOM 0 HD21 ASN A 54 13.989 1.423 1.397 1.00 2.77 H new ATOM 0 HD22 ASN A 54 12.341 1.838 1.879 1.00 2.77 H new ATOM 827 N LEU A 55 8.937 1.491 2.825 1.00 0.39 N ATOM 828 CA LEU A 55 8.225 2.543 2.096 1.00 0.43 C ATOM 829 C LEU A 55 8.147 3.825 2.927 1.00 0.46 C ATOM 830 O LEU A 55 8.175 4.933 2.390 1.00 0.55 O ATOM 831 CB LEU A 55 6.811 2.095 1.705 1.00 0.37 C ATOM 832 CG LEU A 55 6.750 0.741 0.997 1.00 0.40 C ATOM 833 CD1 LEU A 55 5.310 0.474 0.549 1.00 0.40 C ATOM 834 CD2 LEU A 55 7.711 0.730 -0.194 1.00 0.51 C ATOM 0 H LEU A 55 8.371 0.685 3.090 1.00 0.39 H new ATOM 0 HA LEU A 55 8.789 2.743 1.185 1.00 0.43 H new ATOM 0 HB2 LEU A 55 6.196 2.049 2.604 1.00 0.37 H new ATOM 0 HB3 LEU A 55 6.370 2.851 1.055 1.00 0.37 H new ATOM 0 HG LEU A 55 7.056 -0.051 1.681 1.00 0.40 H new ATOM 0 HD11 LEU A 55 5.259 -0.490 0.043 1.00 0.40 H new ATOM 0 HD12 LEU A 55 4.654 0.462 1.420 1.00 0.40 H new ATOM 0 HD13 LEU A 55 4.990 1.260 -0.135 1.00 0.40 H new ATOM 0 HD21 LEU A 55 7.661 -0.238 -0.693 1.00 0.51 H new ATOM 0 HD22 LEU A 55 7.429 1.515 -0.896 1.00 0.51 H new ATOM 0 HD23 LEU A 55 8.728 0.905 0.157 1.00 0.51 H new ATOM 846 N THR A 56 8.005 3.670 4.244 1.00 0.42 N ATOM 847 CA THR A 56 7.878 4.752 5.213 1.00 0.47 C ATOM 848 C THR A 56 7.686 4.123 6.596 1.00 0.43 C ATOM 849 O THR A 56 7.481 2.915 6.711 1.00 0.37 O ATOM 850 CB THR A 56 6.746 5.735 4.832 1.00 0.52 C ATOM 851 OG1 THR A 56 6.412 6.597 5.906 1.00 0.59 O ATOM 852 CG2 THR A 56 5.466 5.042 4.383 1.00 0.46 C ATOM 0 H THR A 56 7.974 2.748 4.679 1.00 0.42 H new ATOM 0 HA THR A 56 8.783 5.360 5.222 1.00 0.47 H new ATOM 0 HB THR A 56 7.152 6.304 3.995 1.00 0.52 H new ATOM 0 HG1 THR A 56 5.695 7.204 5.627 1.00 0.59 H new ATOM 0 HG21 THR A 56 4.716 5.791 4.131 1.00 0.46 H new ATOM 0 HG22 THR A 56 5.673 4.427 3.507 1.00 0.46 H new ATOM 0 HG23 THR A 56 5.092 4.411 5.189 1.00 0.46 H new ATOM 860 N SER A 57 7.694 4.938 7.652 1.00 0.49 N ATOM 861 CA SER A 57 7.255 4.534 8.976 1.00 0.50 C ATOM 862 C SER A 57 5.806 4.044 8.935 1.00 0.44 C ATOM 863 O SER A 57 5.466 3.098 9.640 1.00 0.43 O ATOM 864 CB SER A 57 7.400 5.718 9.930 1.00 0.62 C ATOM 865 OG SER A 57 8.672 6.313 9.752 1.00 0.94 O ATOM 0 H SER A 57 8.010 5.907 7.605 1.00 0.49 H new ATOM 0 HA SER A 57 7.874 3.709 9.329 1.00 0.50 H new ATOM 0 HB2 SER A 57 6.615 6.450 9.741 1.00 0.62 H new ATOM 0 HB3 SER A 57 7.283 5.385 10.961 1.00 0.62 H new ATOM 0 HG SER A 57 8.766 7.074 10.362 1.00 0.94 H new ATOM 871 N TYR A 58 4.963 4.646 8.085 1.00 0.43 N ATOM 872 CA TYR A 58 3.586 4.180 7.903 1.00 0.44 C ATOM 873 C TYR A 58 3.524 2.784 7.270 1.00 0.41 C ATOM 874 O TYR A 58 2.496 2.113 7.323 1.00 0.56 O ATOM 875 CB TYR A 58 2.748 5.171 7.077 1.00 0.53 C ATOM 876 CG TYR A 58 1.782 6.024 7.878 1.00 0.58 C ATOM 877 CD1 TYR A 58 0.981 5.445 8.883 1.00 0.59 C ATOM 878 CD2 TYR A 58 1.644 7.394 7.585 1.00 0.70 C ATOM 879 CE1 TYR A 58 0.088 6.237 9.621 1.00 0.70 C ATOM 880 CE2 TYR A 58 0.731 8.188 8.303 1.00 0.84 C ATOM 881 CZ TYR A 58 -0.047 7.612 9.333 1.00 0.84 C ATOM 882 OH TYR A 58 -0.931 8.368 10.044 1.00 1.00 O ATOM 0 H TYR A 58 5.212 5.454 7.515 1.00 0.43 H new ATOM 0 HA TYR A 58 3.156 4.117 8.903 1.00 0.44 H new ATOM 0 HB2 TYR A 58 3.425 5.830 6.534 1.00 0.53 H new ATOM 0 HB3 TYR A 58 2.182 4.611 6.332 1.00 0.53 H new ATOM 0 HD1 TYR A 58 1.055 4.387 9.086 1.00 0.59 H new ATOM 0 HD2 TYR A 58 2.243 7.838 6.804 1.00 0.70 H new ATOM 0 HE1 TYR A 58 -0.498 5.793 10.412 1.00 0.70 H new ATOM 0 HE2 TYR A 58 0.625 9.237 8.067 1.00 0.84 H new ATOM 0 HH TYR A 58 -0.902 9.294 9.723 1.00 1.00 H new ATOM 892 N GLY A 59 4.626 2.337 6.673 1.00 0.35 N ATOM 893 CA GLY A 59 4.743 1.007 6.122 1.00 0.35 C ATOM 894 C GLY A 59 5.160 0.013 7.195 1.00 0.33 C ATOM 895 O GLY A 59 5.095 -1.181 6.953 1.00 0.37 O ATOM 0 H GLY A 59 5.468 2.902 6.561 1.00 0.35 H new ATOM 0 HA2 GLY A 59 3.790 0.703 5.689 1.00 0.35 H new ATOM 0 HA3 GLY A 59 5.475 1.006 5.315 1.00 0.35 H new ATOM 899 N ARG A 60 5.581 0.473 8.376 1.00 0.32 N ATOM 900 CA ARG A 60 5.994 -0.394 9.474 1.00 0.34 C ATOM 901 C ARG A 60 4.952 -0.447 10.587 1.00 0.35 C ATOM 902 O ARG A 60 4.992 -1.350 11.418 1.00 0.47 O ATOM 903 CB ARG A 60 7.349 0.095 10.003 1.00 0.37 C ATOM 904 CG ARG A 60 8.056 -0.881 10.958 1.00 0.48 C ATOM 905 CD ARG A 60 7.805 -0.544 12.436 1.00 1.48 C ATOM 906 NE ARG A 60 8.571 -1.421 13.333 1.00 1.29 N ATOM 907 CZ ARG A 60 8.398 -1.492 14.660 1.00 2.07 C ATOM 908 NH1 ARG A 60 7.442 -0.771 15.251 1.00 3.34 N ATOM 909 NH2 ARG A 60 9.181 -2.279 15.398 1.00 1.93 N ATOM 0 H ARG A 60 5.644 1.467 8.595 1.00 0.32 H new ATOM 0 HA ARG A 60 6.091 -1.414 9.101 1.00 0.34 H new ATOM 0 HB2 ARG A 60 8.005 0.292 9.155 1.00 0.37 H new ATOM 0 HB3 ARG A 60 7.201 1.044 10.519 1.00 0.37 H new ATOM 0 HG2 ARG A 60 7.711 -1.895 10.756 1.00 0.48 H new ATOM 0 HG3 ARG A 60 9.128 -0.864 10.762 1.00 0.48 H new ATOM 0 HD2 ARG A 60 8.077 0.495 12.623 1.00 1.48 H new ATOM 0 HD3 ARG A 60 6.742 -0.639 12.655 1.00 1.48 H new ATOM 0 HE ARG A 60 9.285 -2.018 12.916 1.00 1.29 H new ATOM 0 HH11 ARG A 60 6.842 -0.165 14.692 1.00 3.34 H new ATOM 0 HH12 ARG A 60 7.312 -0.827 16.261 1.00 3.34 H new ATOM 0 HH21 ARG A 60 9.915 -2.830 14.953 1.00 1.93 H new ATOM 0 HH22 ARG A 60 9.046 -2.330 16.408 1.00 1.93 H new ATOM 923 N THR A 61 4.061 0.545 10.639 1.00 0.36 N ATOM 924 CA THR A 61 2.884 0.570 11.505 1.00 0.39 C ATOM 925 C THR A 61 1.965 -0.625 11.208 1.00 0.44 C ATOM 926 O THR A 61 2.390 -1.600 10.597 1.00 0.77 O ATOM 927 CB THR A 61 2.181 1.923 11.312 1.00 0.42 C ATOM 928 OG1 THR A 61 2.257 2.318 9.967 1.00 0.80 O ATOM 929 CG2 THR A 61 2.878 3.009 12.121 1.00 0.78 C ATOM 0 H THR A 61 4.143 1.380 10.059 1.00 0.36 H new ATOM 0 HA THR A 61 3.171 0.472 12.552 1.00 0.39 H new ATOM 0 HB THR A 61 1.147 1.801 11.634 1.00 0.42 H new ATOM 0 HG1 THR A 61 2.185 1.529 9.390 1.00 0.80 H new ATOM 0 HG21 THR A 61 2.366 3.959 11.971 1.00 0.78 H new ATOM 0 HG22 THR A 61 2.854 2.747 13.179 1.00 0.78 H new ATOM 0 HG23 THR A 61 3.913 3.099 11.793 1.00 0.78 H new ATOM 937 N ASN A 62 0.705 -0.600 11.662 1.00 0.45 N ATOM 938 CA ASN A 62 -0.174 -1.745 11.469 1.00 0.46 C ATOM 939 C ASN A 62 -0.236 -2.118 9.987 1.00 0.39 C ATOM 940 O ASN A 62 -0.119 -1.242 9.133 1.00 0.39 O ATOM 941 CB ASN A 62 -1.574 -1.436 12.015 1.00 0.60 C ATOM 942 CG ASN A 62 -2.317 -2.725 12.335 1.00 1.41 C ATOM 943 OD1 ASN A 62 -1.707 -3.715 12.715 1.00 2.15 O ATOM 944 ND2 ASN A 62 -3.633 -2.747 12.187 1.00 2.16 N ATOM 0 H ASN A 62 0.284 0.187 12.155 1.00 0.45 H new ATOM 0 HA ASN A 62 0.226 -2.597 12.019 1.00 0.46 H new ATOM 0 HB2 ASN A 62 -1.494 -0.823 12.913 1.00 0.60 H new ATOM 0 HB3 ASN A 62 -2.137 -0.857 11.283 1.00 0.60 H new ATOM 0 HD21 ASN A 62 -4.155 -3.599 12.391 1.00 2.16 H new ATOM 0 HD22 ASN A 62 -4.124 -1.912 11.869 1.00 2.16 H new ATOM 951 N GLU A 63 -0.436 -3.399 9.669 1.00 0.39 N ATOM 952 CA GLU A 63 -0.368 -3.859 8.282 1.00 0.36 C ATOM 953 C GLU A 63 -1.359 -3.078 7.416 1.00 0.34 C ATOM 954 O GLU A 63 -1.035 -2.652 6.317 1.00 0.49 O ATOM 955 CB GLU A 63 -0.584 -5.376 8.219 1.00 0.41 C ATOM 956 CG GLU A 63 -0.228 -5.962 6.842 1.00 0.73 C ATOM 957 CD GLU A 63 -1.243 -5.663 5.736 1.00 2.34 C ATOM 958 OE1 GLU A 63 -2.425 -5.435 6.080 1.00 3.57 O ATOM 959 OE2 GLU A 63 -0.807 -5.648 4.561 1.00 3.41 O ATOM 0 H GLU A 63 -0.645 -4.131 10.348 1.00 0.39 H new ATOM 0 HA GLU A 63 0.625 -3.664 7.876 1.00 0.36 H new ATOM 0 HB2 GLU A 63 0.023 -5.859 8.984 1.00 0.41 H new ATOM 0 HB3 GLU A 63 -1.625 -5.602 8.449 1.00 0.41 H new ATOM 0 HG2 GLU A 63 0.744 -5.574 6.538 1.00 0.73 H new ATOM 0 HG3 GLU A 63 -0.124 -7.043 6.938 1.00 0.73 H new ATOM 966 N ALA A 64 -2.546 -2.801 7.944 1.00 0.36 N ATOM 967 CA ALA A 64 -3.563 -2.045 7.231 1.00 0.38 C ATOM 968 C ALA A 64 -3.086 -0.664 6.774 1.00 0.33 C ATOM 969 O ALA A 64 -3.583 -0.111 5.796 1.00 0.36 O ATOM 970 CB ALA A 64 -4.775 -1.936 8.146 1.00 0.51 C ATOM 0 H ALA A 64 -2.828 -3.095 8.879 1.00 0.36 H new ATOM 0 HA ALA A 64 -3.813 -2.572 6.310 1.00 0.38 H new ATOM 0 HB1 ALA A 64 -5.561 -1.373 7.643 1.00 0.51 H new ATOM 0 HB2 ALA A 64 -5.140 -2.934 8.386 1.00 0.51 H new ATOM 0 HB3 ALA A 64 -4.492 -1.422 9.065 1.00 0.51 H new ATOM 976 N GLU A 65 -2.152 -0.062 7.501 1.00 0.34 N ATOM 977 CA GLU A 65 -1.562 1.207 7.115 1.00 0.34 C ATOM 978 C GLU A 65 -0.545 1.005 6.002 1.00 0.28 C ATOM 979 O GLU A 65 -0.539 1.780 5.053 1.00 0.34 O ATOM 980 CB GLU A 65 -0.911 1.877 8.316 1.00 0.44 C ATOM 981 CG GLU A 65 -1.911 1.932 9.467 1.00 0.58 C ATOM 982 CD GLU A 65 -1.711 3.192 10.293 1.00 0.89 C ATOM 983 OE1 GLU A 65 -2.289 4.217 9.865 1.00 1.33 O ATOM 984 OE2 GLU A 65 -0.983 3.114 11.306 1.00 2.15 O ATOM 0 H GLU A 65 -1.785 -0.442 8.373 1.00 0.34 H new ATOM 0 HA GLU A 65 -2.354 1.857 6.744 1.00 0.34 H new ATOM 0 HB2 GLU A 65 -0.022 1.323 8.618 1.00 0.44 H new ATOM 0 HB3 GLU A 65 -0.586 2.884 8.053 1.00 0.44 H new ATOM 0 HG2 GLU A 65 -2.927 1.907 9.074 1.00 0.58 H new ATOM 0 HG3 GLU A 65 -1.792 1.053 10.101 1.00 0.58 H new ATOM 991 N PHE A 66 0.285 -0.031 6.111 1.00 0.24 N ATOM 992 CA PHE A 66 1.214 -0.470 5.079 1.00 0.22 C ATOM 993 C PHE A 66 0.500 -0.679 3.740 1.00 0.21 C ATOM 994 O PHE A 66 0.943 -0.169 2.714 1.00 0.21 O ATOM 995 CB PHE A 66 1.931 -1.721 5.599 1.00 0.26 C ATOM 996 CG PHE A 66 2.640 -2.512 4.536 1.00 0.25 C ATOM 997 CD1 PHE A 66 3.957 -2.189 4.182 1.00 0.25 C ATOM 998 CD2 PHE A 66 1.978 -3.574 3.899 1.00 0.27 C ATOM 999 CE1 PHE A 66 4.604 -2.899 3.167 1.00 0.25 C ATOM 1000 CE2 PHE A 66 2.641 -4.311 2.909 1.00 0.28 C ATOM 1001 CZ PHE A 66 3.962 -3.983 2.554 1.00 0.26 C ATOM 0 H PHE A 66 0.328 -0.606 6.952 1.00 0.24 H new ATOM 0 HA PHE A 66 1.962 0.296 4.875 1.00 0.22 H new ATOM 0 HB2 PHE A 66 2.655 -1.422 6.357 1.00 0.26 H new ATOM 0 HB3 PHE A 66 1.202 -2.366 6.090 1.00 0.26 H new ATOM 0 HD1 PHE A 66 4.473 -1.390 4.694 1.00 0.25 H new ATOM 0 HD2 PHE A 66 0.963 -3.821 4.171 1.00 0.27 H new ATOM 0 HE1 PHE A 66 5.598 -2.612 2.856 1.00 0.25 H new ATOM 0 HE2 PHE A 66 2.138 -5.131 2.418 1.00 0.28 H new ATOM 0 HZ PHE A 66 4.482 -4.567 1.809 1.00 0.26 H new ATOM 1011 N PHE A 67 -0.612 -1.409 3.715 1.00 0.24 N ATOM 1012 CA PHE A 67 -1.373 -1.594 2.492 1.00 0.24 C ATOM 1013 C PHE A 67 -1.947 -0.253 2.016 1.00 0.23 C ATOM 1014 O PHE A 67 -1.862 0.087 0.838 1.00 0.25 O ATOM 1015 CB PHE A 67 -2.473 -2.635 2.727 1.00 0.31 C ATOM 1016 CG PHE A 67 -3.345 -2.832 1.504 1.00 0.34 C ATOM 1017 CD1 PHE A 67 -4.438 -1.975 1.295 1.00 0.40 C ATOM 1018 CD2 PHE A 67 -3.056 -3.842 0.571 1.00 0.38 C ATOM 1019 CE1 PHE A 67 -5.240 -2.119 0.150 1.00 0.50 C ATOM 1020 CE2 PHE A 67 -3.873 -4.002 -0.563 1.00 0.45 C ATOM 1021 CZ PHE A 67 -4.959 -3.136 -0.778 1.00 0.52 C ATOM 0 H PHE A 67 -1.003 -1.881 4.531 1.00 0.24 H new ATOM 0 HA PHE A 67 -0.719 -1.965 1.703 1.00 0.24 H new ATOM 0 HB2 PHE A 67 -2.018 -3.586 3.004 1.00 0.31 H new ATOM 0 HB3 PHE A 67 -3.093 -2.322 3.567 1.00 0.31 H new ATOM 0 HD1 PHE A 67 -4.663 -1.203 2.016 1.00 0.40 H new ATOM 0 HD2 PHE A 67 -2.209 -4.494 0.724 1.00 0.38 H new ATOM 0 HE1 PHE A 67 -6.071 -1.449 -0.016 1.00 0.50 H new ATOM 0 HE2 PHE A 67 -3.665 -4.792 -1.270 1.00 0.45 H new ATOM 0 HZ PHE A 67 -5.577 -3.252 -1.656 1.00 0.52 H new ATOM 1031 N ALA A 68 -2.555 0.520 2.917 1.00 0.25 N ATOM 1032 CA ALA A 68 -3.227 1.765 2.566 1.00 0.28 C ATOM 1033 C ALA A 68 -2.278 2.753 1.872 1.00 0.26 C ATOM 1034 O ALA A 68 -2.535 3.226 0.762 1.00 0.29 O ATOM 1035 CB ALA A 68 -3.832 2.344 3.846 1.00 0.30 C ATOM 0 H ALA A 68 -2.594 0.297 3.912 1.00 0.25 H new ATOM 0 HA ALA A 68 -4.018 1.571 1.842 1.00 0.28 H new ATOM 0 HB1 ALA A 68 -4.343 3.279 3.616 1.00 0.30 H new ATOM 0 HB2 ALA A 68 -4.545 1.634 4.265 1.00 0.30 H new ATOM 0 HB3 ALA A 68 -3.039 2.533 4.570 1.00 0.30 H new ATOM 1041 N GLU A 69 -1.167 3.082 2.528 1.00 0.30 N ATOM 1042 CA GLU A 69 -0.111 3.909 1.964 1.00 0.35 C ATOM 1043 C GLU A 69 0.487 3.281 0.703 1.00 0.33 C ATOM 1044 O GLU A 69 0.796 4.015 -0.236 1.00 0.36 O ATOM 1045 CB GLU A 69 0.932 4.257 3.039 1.00 0.62 C ATOM 1046 CG GLU A 69 1.818 3.089 3.489 1.00 1.10 C ATOM 1047 CD GLU A 69 3.239 3.117 2.931 1.00 2.33 C ATOM 1048 OE1 GLU A 69 3.512 3.942 2.029 1.00 2.77 O ATOM 1049 OE2 GLU A 69 4.060 2.352 3.480 1.00 3.70 O ATOM 0 H GLU A 69 -0.976 2.775 3.482 1.00 0.30 H new ATOM 0 HA GLU A 69 -0.542 4.854 1.634 1.00 0.35 H new ATOM 0 HB2 GLU A 69 1.572 5.052 2.658 1.00 0.62 H new ATOM 0 HB3 GLU A 69 0.413 4.656 3.911 1.00 0.62 H new ATOM 0 HG2 GLU A 69 1.869 3.088 4.578 1.00 1.10 H new ATOM 0 HG3 GLU A 69 1.343 2.154 3.191 1.00 1.10 H new ATOM 1056 N ALA A 70 0.577 1.948 0.618 1.00 0.31 N ATOM 1057 CA ALA A 70 0.982 1.322 -0.631 1.00 0.34 C ATOM 1058 C ALA A 70 0.051 1.762 -1.757 1.00 0.35 C ATOM 1059 O ALA A 70 0.546 2.142 -2.806 1.00 0.44 O ATOM 1060 CB ALA A 70 1.046 -0.206 -0.541 1.00 0.33 C ATOM 0 H ALA A 70 0.379 1.302 1.382 1.00 0.31 H new ATOM 0 HA ALA A 70 1.997 1.656 -0.846 1.00 0.34 H new ATOM 0 HB1 ALA A 70 1.354 -0.615 -1.504 1.00 0.33 H new ATOM 0 HB2 ALA A 70 1.767 -0.496 0.223 1.00 0.33 H new ATOM 0 HB3 ALA A 70 0.063 -0.597 -0.279 1.00 0.33 H new ATOM 1066 N PHE A 71 -1.272 1.752 -1.556 1.00 0.29 N ATOM 1067 CA PHE A 71 -2.253 2.162 -2.561 1.00 0.30 C ATOM 1068 C PHE A 71 -1.981 3.579 -3.058 1.00 0.29 C ATOM 1069 O PHE A 71 -1.932 3.807 -4.267 1.00 0.32 O ATOM 1070 CB PHE A 71 -3.676 2.018 -2.000 1.00 0.35 C ATOM 1071 CG PHE A 71 -4.704 1.629 -3.044 1.00 0.75 C ATOM 1072 CD1 PHE A 71 -5.265 2.601 -3.895 1.00 2.05 C ATOM 1073 CD2 PHE A 71 -5.096 0.282 -3.171 1.00 2.45 C ATOM 1074 CE1 PHE A 71 -6.208 2.226 -4.869 1.00 2.29 C ATOM 1075 CE2 PHE A 71 -6.040 -0.091 -4.142 1.00 2.85 C ATOM 1076 CZ PHE A 71 -6.595 0.879 -4.994 1.00 1.94 C ATOM 0 H PHE A 71 -1.695 1.454 -0.677 1.00 0.29 H new ATOM 0 HA PHE A 71 -2.161 1.503 -3.424 1.00 0.30 H new ATOM 0 HB2 PHE A 71 -3.672 1.268 -1.209 1.00 0.35 H new ATOM 0 HB3 PHE A 71 -3.974 2.961 -1.542 1.00 0.35 H new ATOM 0 HD1 PHE A 71 -4.971 3.636 -3.800 1.00 2.05 H new ATOM 0 HD2 PHE A 71 -4.669 -0.466 -2.520 1.00 2.45 H new ATOM 0 HE1 PHE A 71 -6.635 2.973 -5.522 1.00 2.29 H new ATOM 0 HE2 PHE A 71 -6.340 -1.125 -4.234 1.00 2.85 H new ATOM 0 HZ PHE A 71 -7.317 0.591 -5.743 1.00 1.94 H new ATOM 1086 N ARG A 72 -1.782 4.530 -2.139 1.00 0.29 N ATOM 1087 CA ARG A 72 -1.387 5.901 -2.477 1.00 0.29 C ATOM 1088 C ARG A 72 -0.219 5.865 -3.467 1.00 0.28 C ATOM 1089 O ARG A 72 -0.330 6.371 -4.583 1.00 0.36 O ATOM 1090 CB ARG A 72 -1.046 6.652 -1.178 1.00 0.31 C ATOM 1091 CG ARG A 72 -0.270 7.963 -1.364 1.00 0.36 C ATOM 1092 CD ARG A 72 0.045 8.544 0.020 1.00 0.59 C ATOM 1093 NE ARG A 72 1.257 9.371 0.024 1.00 0.77 N ATOM 1094 CZ ARG A 72 1.780 9.958 1.106 1.00 1.19 C ATOM 1095 NH1 ARG A 72 1.124 9.936 2.267 1.00 2.23 N ATOM 1096 NH2 ARG A 72 2.957 10.577 1.027 1.00 1.54 N ATOM 0 H ARG A 72 -1.891 4.370 -1.138 1.00 0.29 H new ATOM 0 HA ARG A 72 -2.201 6.437 -2.965 1.00 0.29 H new ATOM 0 HB2 ARG A 72 -1.974 6.870 -0.649 1.00 0.31 H new ATOM 0 HB3 ARG A 72 -0.462 5.991 -0.538 1.00 0.31 H new ATOM 0 HG2 ARG A 72 0.652 7.782 -1.917 1.00 0.36 H new ATOM 0 HG3 ARG A 72 -0.858 8.672 -1.947 1.00 0.36 H new ATOM 0 HD2 ARG A 72 -0.800 9.143 0.359 1.00 0.59 H new ATOM 0 HD3 ARG A 72 0.164 7.729 0.733 1.00 0.59 H new ATOM 0 HE ARG A 72 1.737 9.509 -0.865 1.00 0.77 H new ATOM 0 HH11 ARG A 72 0.219 9.470 2.333 1.00 2.23 H new ATOM 0 HH12 ARG A 72 1.527 10.385 3.089 1.00 2.23 H new ATOM 0 HH21 ARG A 72 3.461 10.604 0.140 1.00 1.54 H new ATOM 0 HH22 ARG A 72 3.354 11.024 1.853 1.00 1.54 H new ATOM 1110 N LEU A 73 0.886 5.251 -3.053 1.00 0.26 N ATOM 1111 CA LEU A 73 2.135 5.200 -3.803 1.00 0.26 C ATOM 1112 C LEU A 73 1.966 4.460 -5.122 1.00 0.30 C ATOM 1113 O LEU A 73 2.637 4.774 -6.098 1.00 0.42 O ATOM 1114 CB LEU A 73 3.227 4.569 -2.945 1.00 0.29 C ATOM 1115 CG LEU A 73 3.705 5.334 -1.686 1.00 0.31 C ATOM 1116 CD1 LEU A 73 5.164 5.798 -1.800 1.00 0.42 C ATOM 1117 CD2 LEU A 73 2.890 6.564 -1.287 1.00 0.31 C ATOM 0 H LEU A 73 0.937 4.761 -2.160 1.00 0.26 H new ATOM 0 HA LEU A 73 2.432 6.219 -4.051 1.00 0.26 H new ATOM 0 HB2 LEU A 73 2.873 3.589 -2.624 1.00 0.29 H new ATOM 0 HB3 LEU A 73 4.095 4.402 -3.582 1.00 0.29 H new ATOM 0 HG LEU A 73 3.571 4.577 -0.913 1.00 0.31 H new ATOM 0 HD11 LEU A 73 5.449 6.329 -0.892 1.00 0.42 H new ATOM 0 HD12 LEU A 73 5.812 4.932 -1.933 1.00 0.42 H new ATOM 0 HD13 LEU A 73 5.268 6.464 -2.657 1.00 0.42 H new ATOM 0 HD21 LEU A 73 3.322 7.013 -0.393 1.00 0.31 H new ATOM 0 HD22 LEU A 73 2.905 7.290 -2.100 1.00 0.31 H new ATOM 0 HD23 LEU A 73 1.861 6.268 -1.083 1.00 0.31 H new ATOM 1129 N MET A 74 1.062 3.489 -5.171 1.00 0.30 N ATOM 1130 CA MET A 74 0.847 2.625 -6.318 1.00 0.36 C ATOM 1131 C MET A 74 0.383 3.446 -7.513 1.00 0.35 C ATOM 1132 O MET A 74 0.793 3.206 -8.650 1.00 0.44 O ATOM 1133 CB MET A 74 -0.185 1.552 -5.946 1.00 0.52 C ATOM 1134 CG MET A 74 0.020 0.274 -6.743 1.00 0.83 C ATOM 1135 SD MET A 74 -0.693 0.238 -8.407 1.00 1.69 S ATOM 1136 CE MET A 74 -0.618 -1.550 -8.702 1.00 3.02 C ATOM 0 H MET A 74 0.442 3.278 -4.389 1.00 0.30 H new ATOM 0 HA MET A 74 1.780 2.135 -6.596 1.00 0.36 H new ATOM 0 HB2 MET A 74 -0.113 1.332 -4.881 1.00 0.52 H new ATOM 0 HB3 MET A 74 -1.189 1.936 -6.125 1.00 0.52 H new ATOM 0 HG2 MET A 74 1.091 0.092 -6.827 1.00 0.83 H new ATOM 0 HG3 MET A 74 -0.401 -0.555 -6.173 1.00 0.83 H new ATOM 0 HE1 MET A 74 -0.655 -1.744 -9.774 1.00 3.02 H new ATOM 0 HE2 MET A 74 0.311 -1.948 -8.293 1.00 3.02 H new ATOM 0 HE3 MET A 74 -1.465 -2.035 -8.216 1.00 3.02 H new ATOM 1146 N HIS A 75 -0.508 4.404 -7.257 1.00 0.37 N ATOM 1147 CA HIS A 75 -1.055 5.256 -8.298 1.00 0.46 C ATOM 1148 C HIS A 75 -0.318 6.586 -8.426 1.00 0.45 C ATOM 1149 O HIS A 75 -0.776 7.388 -9.242 1.00 0.76 O ATOM 1150 CB HIS A 75 -2.556 5.487 -8.067 1.00 0.57 C ATOM 1151 CG HIS A 75 -2.824 6.541 -7.026 1.00 0.56 C ATOM 1152 ND1 HIS A 75 -2.597 7.895 -7.204 1.00 0.66 N ATOM 1153 CD2 HIS A 75 -3.154 6.318 -5.721 1.00 0.73 C ATOM 1154 CE1 HIS A 75 -2.740 8.486 -6.006 1.00 0.84 C ATOM 1155 NE2 HIS A 75 -3.120 7.556 -5.105 1.00 0.88 N ATOM 0 H HIS A 75 -0.866 4.606 -6.324 1.00 0.37 H new ATOM 0 HA HIS A 75 -0.913 4.731 -9.243 1.00 0.46 H new ATOM 0 HB2 HIS A 75 -3.024 5.782 -9.006 1.00 0.57 H new ATOM 0 HB3 HIS A 75 -3.021 4.551 -7.759 1.00 0.57 H new ATOM 0 HD1 HIS A 75 -2.364 8.358 -8.082 1.00 0.66 H new ATOM 0 HD2 HIS A 75 -3.393 5.370 -5.263 1.00 0.73 H new ATOM 0 HE1 HIS A 75 -2.578 9.533 -5.798 1.00 0.84 H new ATOM 1164 N SER A 76 0.666 6.900 -7.569 1.00 0.49 N ATOM 1165 CA SER A 76 1.237 8.230 -7.428 1.00 0.45 C ATOM 1166 C SER A 76 1.352 8.934 -8.766 1.00 0.43 C ATOM 1167 O SER A 76 1.884 8.421 -9.748 1.00 0.52 O ATOM 1168 CB SER A 76 2.563 8.205 -6.665 1.00 0.50 C ATOM 1169 OG SER A 76 2.294 8.258 -5.281 1.00 1.02 O ATOM 0 H SER A 76 1.090 6.214 -6.945 1.00 0.49 H new ATOM 0 HA SER A 76 0.545 8.817 -6.823 1.00 0.45 H new ATOM 0 HB2 SER A 76 3.120 7.300 -6.906 1.00 0.50 H new ATOM 0 HB3 SER A 76 3.184 9.050 -6.961 1.00 0.50 H new ATOM 0 HG SER A 76 2.856 8.944 -4.865 1.00 1.02 H new ATOM 1175 N THR A 77 0.766 10.122 -8.788 1.00 0.57 N ATOM 1176 CA THR A 77 0.753 11.002 -9.940 1.00 0.73 C ATOM 1177 C THR A 77 2.176 11.194 -10.445 1.00 0.71 C ATOM 1178 O THR A 77 2.430 11.162 -11.646 1.00 0.82 O ATOM 1179 CB THR A 77 0.097 12.327 -9.539 1.00 0.95 C ATOM 1180 OG1 THR A 77 0.372 12.634 -8.185 1.00 1.01 O ATOM 1181 CG2 THR A 77 -1.420 12.211 -9.686 1.00 1.04 C ATOM 0 H THR A 77 0.274 10.508 -7.982 1.00 0.57 H new ATOM 0 HA THR A 77 0.173 10.570 -10.755 1.00 0.73 H new ATOM 0 HB THR A 77 0.496 13.109 -10.185 1.00 0.95 H new ATOM 0 HG1 THR A 77 -0.054 13.484 -7.949 1.00 1.01 H new ATOM 0 HG21 THR A 77 -1.886 13.154 -9.401 1.00 1.04 H new ATOM 0 HG22 THR A 77 -1.669 11.982 -10.722 1.00 1.04 H new ATOM 0 HG23 THR A 77 -1.788 11.414 -9.040 1.00 1.04 H new ATOM 1189 N ASP A 78 3.118 11.339 -9.515 1.00 0.63 N ATOM 1190 CA ASP A 78 4.507 11.173 -9.881 1.00 0.57 C ATOM 1191 C ASP A 78 4.793 9.695 -10.133 1.00 0.52 C ATOM 1192 O ASP A 78 4.855 8.879 -9.213 1.00 0.50 O ATOM 1193 CB ASP A 78 5.439 11.729 -8.812 1.00 0.61 C ATOM 1194 CG ASP A 78 6.869 11.387 -9.211 1.00 0.68 C ATOM 1195 OD1 ASP A 78 7.141 11.363 -10.436 1.00 1.82 O ATOM 1196 OD2 ASP A 78 7.642 11.031 -8.300 1.00 1.68 O ATOM 0 H ASP A 78 2.946 11.564 -8.535 1.00 0.63 H new ATOM 0 HA ASP A 78 4.694 11.738 -10.794 1.00 0.57 H new ATOM 0 HB2 ASP A 78 5.316 12.808 -8.723 1.00 0.61 H new ATOM 0 HB3 ASP A 78 5.202 11.300 -7.839 1.00 0.61 H new ATOM 1201 N HIS A 79 5.031 9.358 -11.399 1.00 0.54 N ATOM 1202 CA HIS A 79 5.508 8.043 -11.796 1.00 0.52 C ATOM 1203 C HIS A 79 6.684 7.574 -10.937 1.00 0.49 C ATOM 1204 O HIS A 79 6.767 6.392 -10.611 1.00 0.49 O ATOM 1205 CB HIS A 79 5.859 8.034 -13.290 1.00 0.63 C ATOM 1206 CG HIS A 79 7.126 8.775 -13.661 1.00 1.92 C ATOM 1207 ND1 HIS A 79 8.167 8.251 -14.407 1.00 3.05 N ATOM 1208 CD2 HIS A 79 7.463 10.057 -13.310 1.00 3.56 C ATOM 1209 CE1 HIS A 79 9.120 9.199 -14.501 1.00 4.27 C ATOM 1210 NE2 HIS A 79 8.714 10.301 -13.838 1.00 4.59 N ATOM 0 H HIS A 79 4.896 9.998 -12.182 1.00 0.54 H new ATOM 0 HA HIS A 79 4.701 7.329 -11.628 1.00 0.52 H new ATOM 0 HB2 HIS A 79 5.954 6.999 -13.618 1.00 0.63 H new ATOM 0 HB3 HIS A 79 5.028 8.469 -13.844 1.00 0.63 H new ATOM 0 HD2 HIS A 79 6.864 10.744 -12.731 1.00 3.56 H new ATOM 0 HE1 HIS A 79 10.059 9.093 -15.024 1.00 4.27 H new ATOM 0 HE2 HIS A 79 9.242 11.168 -13.743 1.00 4.59 H new ATOM 1219 N ALA A 80 7.607 8.471 -10.592 1.00 0.51 N ATOM 1220 CA ALA A 80 8.809 8.090 -9.873 1.00 0.52 C ATOM 1221 C ALA A 80 8.442 7.496 -8.523 1.00 0.45 C ATOM 1222 O ALA A 80 8.941 6.433 -8.176 1.00 0.44 O ATOM 1223 CB ALA A 80 9.748 9.275 -9.682 1.00 0.60 C ATOM 0 H ALA A 80 7.540 9.467 -10.802 1.00 0.51 H new ATOM 0 HA ALA A 80 9.331 7.342 -10.470 1.00 0.52 H new ATOM 0 HB1 ALA A 80 10.637 8.951 -9.140 1.00 0.60 H new ATOM 0 HB2 ALA A 80 10.040 9.668 -10.656 1.00 0.60 H new ATOM 0 HB3 ALA A 80 9.240 10.054 -9.114 1.00 0.60 H new ATOM 1229 N GLU A 81 7.567 8.160 -7.763 1.00 0.45 N ATOM 1230 CA GLU A 81 7.068 7.683 -6.486 1.00 0.43 C ATOM 1231 C GLU A 81 6.607 6.238 -6.569 1.00 0.36 C ATOM 1232 O GLU A 81 6.872 5.437 -5.671 1.00 0.36 O ATOM 1233 CB GLU A 81 5.953 8.600 -5.988 1.00 0.47 C ATOM 1234 CG GLU A 81 6.493 9.727 -5.104 1.00 0.90 C ATOM 1235 CD GLU A 81 5.375 10.660 -4.632 1.00 1.70 C ATOM 1236 OE1 GLU A 81 4.192 10.284 -4.814 1.00 2.53 O ATOM 1237 OE2 GLU A 81 5.723 11.719 -4.067 1.00 2.75 O ATOM 0 H GLU A 81 7.181 9.065 -8.032 1.00 0.45 H new ATOM 0 HA GLU A 81 7.885 7.709 -5.765 1.00 0.43 H new ATOM 0 HB2 GLU A 81 5.427 9.028 -6.841 1.00 0.47 H new ATOM 0 HB3 GLU A 81 5.225 8.015 -5.426 1.00 0.47 H new ATOM 0 HG2 GLU A 81 7.000 9.300 -4.239 1.00 0.90 H new ATOM 0 HG3 GLU A 81 7.236 10.300 -5.658 1.00 0.90 H new ATOM 1244 N ARG A 82 5.963 5.880 -7.672 1.00 0.32 N ATOM 1245 CA ARG A 82 5.502 4.508 -7.822 1.00 0.29 C ATOM 1246 C ARG A 82 6.709 3.590 -7.901 1.00 0.29 C ATOM 1247 O ARG A 82 6.757 2.566 -7.227 1.00 0.27 O ATOM 1248 CB ARG A 82 4.669 4.349 -9.088 1.00 0.29 C ATOM 1249 CG ARG A 82 3.470 5.292 -9.070 1.00 0.33 C ATOM 1250 CD ARG A 82 3.004 5.556 -10.493 1.00 0.35 C ATOM 1251 NE ARG A 82 1.777 4.813 -10.795 1.00 0.50 N ATOM 1252 CZ ARG A 82 0.826 5.181 -11.657 1.00 1.42 C ATOM 1253 NH1 ARG A 82 0.873 6.377 -12.243 1.00 2.67 N ATOM 1254 NH2 ARG A 82 -0.173 4.338 -11.922 1.00 1.45 N ATOM 0 H ARG A 82 5.753 6.500 -8.454 1.00 0.32 H new ATOM 0 HA ARG A 82 4.881 4.251 -6.964 1.00 0.29 H new ATOM 0 HB2 ARG A 82 5.286 4.555 -9.963 1.00 0.29 H new ATOM 0 HB3 ARG A 82 4.325 3.318 -9.175 1.00 0.29 H new ATOM 0 HG2 ARG A 82 2.660 4.854 -8.487 1.00 0.33 H new ATOM 0 HG3 ARG A 82 3.740 6.230 -8.586 1.00 0.33 H new ATOM 0 HD2 ARG A 82 2.829 6.623 -10.629 1.00 0.35 H new ATOM 0 HD3 ARG A 82 3.788 5.270 -11.194 1.00 0.35 H new ATOM 0 HE ARG A 82 1.636 3.932 -10.300 1.00 0.50 H new ATOM 0 HH11 ARG A 82 1.639 7.018 -12.034 1.00 2.67 H new ATOM 0 HH12 ARG A 82 0.143 6.652 -12.901 1.00 2.67 H new ATOM 0 HH21 ARG A 82 -0.204 3.425 -11.468 1.00 1.45 H new ATOM 0 HH22 ARG A 82 -0.906 4.606 -12.578 1.00 1.45 H new ATOM 1268 N LEU A 83 7.694 3.950 -8.727 1.00 0.34 N ATOM 1269 CA LEU A 83 8.941 3.207 -8.798 1.00 0.39 C ATOM 1270 C LEU A 83 9.694 3.212 -7.473 1.00 0.40 C ATOM 1271 O LEU A 83 10.436 2.267 -7.237 1.00 0.43 O ATOM 1272 CB LEU A 83 9.865 3.688 -9.921 1.00 0.48 C ATOM 1273 CG LEU A 83 9.493 3.189 -11.324 1.00 0.53 C ATOM 1274 CD1 LEU A 83 8.985 1.746 -11.355 1.00 0.51 C ATOM 1275 CD2 LEU A 83 8.446 4.083 -11.985 1.00 0.55 C ATOM 0 H LEU A 83 7.646 4.753 -9.354 1.00 0.34 H new ATOM 0 HA LEU A 83 8.645 2.183 -9.027 1.00 0.39 H new ATOM 0 HB2 LEU A 83 9.867 4.778 -9.928 1.00 0.48 H new ATOM 0 HB3 LEU A 83 10.883 3.369 -9.696 1.00 0.48 H new ATOM 0 HG LEU A 83 10.429 3.228 -11.881 1.00 0.53 H new ATOM 0 HD11 LEU A 83 8.743 1.467 -12.381 1.00 0.51 H new ATOM 0 HD12 LEU A 83 9.758 1.080 -10.971 1.00 0.51 H new ATOM 0 HD13 LEU A 83 8.092 1.661 -10.736 1.00 0.51 H new ATOM 0 HD21 LEU A 83 8.210 3.696 -12.976 1.00 0.55 H new ATOM 0 HD22 LEU A 83 7.542 4.096 -11.376 1.00 0.55 H new ATOM 0 HD23 LEU A 83 8.837 5.096 -12.075 1.00 0.55 H new ATOM 1287 N LYS A 84 9.541 4.207 -6.592 1.00 0.41 N ATOM 1288 CA LYS A 84 10.158 4.090 -5.273 1.00 0.43 C ATOM 1289 C LYS A 84 9.537 2.898 -4.558 1.00 0.40 C ATOM 1290 O LYS A 84 10.265 2.137 -3.934 1.00 0.50 O ATOM 1291 CB LYS A 84 10.023 5.368 -4.424 1.00 0.47 C ATOM 1292 CG LYS A 84 11.140 6.408 -4.645 1.00 0.61 C ATOM 1293 CD LYS A 84 10.658 7.620 -5.451 1.00 0.92 C ATOM 1294 CE LYS A 84 11.731 8.705 -5.591 1.00 0.97 C ATOM 1295 NZ LYS A 84 11.688 9.683 -4.480 1.00 1.37 N ATOM 0 H LYS A 84 9.018 5.066 -6.759 1.00 0.41 H new ATOM 0 HA LYS A 84 11.229 3.942 -5.411 1.00 0.43 H new ATOM 0 HB2 LYS A 84 9.062 5.834 -4.643 1.00 0.47 H new ATOM 0 HB3 LYS A 84 10.008 5.088 -3.371 1.00 0.47 H new ATOM 0 HG2 LYS A 84 11.516 6.744 -3.679 1.00 0.61 H new ATOM 0 HG3 LYS A 84 11.974 5.937 -5.166 1.00 0.61 H new ATOM 0 HD2 LYS A 84 10.349 7.291 -6.443 1.00 0.92 H new ATOM 0 HD3 LYS A 84 9.778 8.045 -4.968 1.00 0.92 H new ATOM 0 HE2 LYS A 84 12.715 8.238 -5.623 1.00 0.97 H new ATOM 0 HE3 LYS A 84 11.595 9.228 -6.538 1.00 0.97 H new ATOM 0 HZ1 LYS A 84 12.431 10.397 -4.617 1.00 1.37 H new ATOM 0 HZ2 LYS A 84 10.759 10.149 -4.464 1.00 1.37 H new ATOM 0 HZ3 LYS A 84 11.844 9.190 -3.578 1.00 1.37 H new ATOM 1309 N VAL A 85 8.219 2.710 -4.647 1.00 0.31 N ATOM 1310 CA VAL A 85 7.612 1.503 -4.100 1.00 0.27 C ATOM 1311 C VAL A 85 8.114 0.261 -4.821 1.00 0.26 C ATOM 1312 O VAL A 85 8.720 -0.566 -4.160 1.00 0.39 O ATOM 1313 CB VAL A 85 6.084 1.603 -4.029 1.00 0.26 C ATOM 1314 CG1 VAL A 85 5.387 0.276 -3.702 1.00 0.30 C ATOM 1315 CG2 VAL A 85 5.788 2.584 -2.908 1.00 0.36 C ATOM 0 H VAL A 85 7.567 3.363 -5.082 1.00 0.31 H new ATOM 0 HA VAL A 85 7.935 1.404 -3.064 1.00 0.27 H new ATOM 0 HB VAL A 85 5.709 1.910 -5.005 1.00 0.26 H new ATOM 0 HG11 VAL A 85 4.308 0.430 -3.670 1.00 0.30 H new ATOM 0 HG12 VAL A 85 5.626 -0.459 -4.470 1.00 0.30 H new ATOM 0 HG13 VAL A 85 5.731 -0.087 -2.733 1.00 0.30 H new ATOM 0 HG21 VAL A 85 4.709 2.702 -2.803 1.00 0.36 H new ATOM 0 HG22 VAL A 85 6.204 2.206 -1.974 1.00 0.36 H new ATOM 0 HG23 VAL A 85 6.238 3.549 -3.141 1.00 0.36 H new ATOM 1325 N GLN A 86 7.896 0.088 -6.128 1.00 0.27 N ATOM 1326 CA GLN A 86 8.290 -1.155 -6.797 1.00 0.29 C ATOM 1327 C GLN A 86 9.734 -1.527 -6.461 1.00 0.37 C ATOM 1328 O GLN A 86 10.018 -2.653 -6.064 1.00 0.48 O ATOM 1329 CB GLN A 86 8.127 -1.057 -8.326 1.00 0.35 C ATOM 1330 CG GLN A 86 6.789 -1.618 -8.824 1.00 0.60 C ATOM 1331 CD GLN A 86 6.910 -2.267 -10.203 1.00 1.03 C ATOM 1332 OE1 GLN A 86 7.754 -3.126 -10.420 1.00 1.67 O ATOM 1333 NE2 GLN A 86 6.062 -1.903 -11.155 1.00 2.24 N ATOM 0 H GLN A 86 7.457 0.780 -6.735 1.00 0.27 H new ATOM 0 HA GLN A 86 7.624 -1.935 -6.428 1.00 0.29 H new ATOM 0 HB2 GLN A 86 8.212 -0.013 -8.629 1.00 0.35 H new ATOM 0 HB3 GLN A 86 8.943 -1.596 -8.808 1.00 0.35 H new ATOM 0 HG2 GLN A 86 6.417 -2.353 -8.110 1.00 0.60 H new ATOM 0 HG3 GLN A 86 6.054 -0.815 -8.866 1.00 0.60 H new ATOM 0 HE21 GLN A 86 5.361 -1.186 -10.967 1.00 2.24 H new ATOM 0 HE22 GLN A 86 6.111 -2.340 -12.075 1.00 2.24 H new ATOM 1342 N LYS A 87 10.646 -0.568 -6.604 1.00 0.39 N ATOM 1343 CA LYS A 87 12.049 -0.740 -6.295 1.00 0.52 C ATOM 1344 C LYS A 87 12.245 -1.183 -4.847 1.00 0.55 C ATOM 1345 O LYS A 87 12.939 -2.163 -4.595 1.00 0.61 O ATOM 1346 CB LYS A 87 12.776 0.576 -6.592 1.00 0.68 C ATOM 1347 CG LYS A 87 14.268 0.380 -6.353 1.00 0.76 C ATOM 1348 CD LYS A 87 15.090 1.597 -6.769 1.00 0.80 C ATOM 1349 CE LYS A 87 16.439 1.059 -7.246 1.00 1.77 C ATOM 1350 NZ LYS A 87 17.458 2.121 -7.380 1.00 1.95 N ATOM 0 H LYS A 87 10.418 0.366 -6.945 1.00 0.39 H new ATOM 0 HA LYS A 87 12.471 -1.530 -6.917 1.00 0.52 H new ATOM 0 HB2 LYS A 87 12.596 0.882 -7.623 1.00 0.68 H new ATOM 0 HB3 LYS A 87 12.393 1.371 -5.952 1.00 0.68 H new ATOM 0 HG2 LYS A 87 14.440 0.173 -5.297 1.00 0.76 H new ATOM 0 HG3 LYS A 87 14.610 -0.493 -6.908 1.00 0.76 H new ATOM 0 HD2 LYS A 87 14.590 2.152 -7.563 1.00 0.80 H new ATOM 0 HD3 LYS A 87 15.219 2.284 -5.933 1.00 0.80 H new ATOM 0 HE2 LYS A 87 16.795 0.306 -6.543 1.00 1.77 H new ATOM 0 HE3 LYS A 87 16.309 0.562 -8.207 1.00 1.77 H new ATOM 0 HZ1 LYS A 87 18.353 1.704 -7.706 1.00 1.95 H new ATOM 0 HZ2 LYS A 87 17.134 2.828 -8.070 1.00 1.95 H new ATOM 0 HZ3 LYS A 87 17.605 2.579 -6.458 1.00 1.95 H new ATOM 1364 N ASN A 88 11.676 -0.445 -3.895 1.00 0.53 N ATOM 1365 CA ASN A 88 11.911 -0.675 -2.473 1.00 0.58 C ATOM 1366 C ASN A 88 10.920 -1.691 -1.905 1.00 0.81 C ATOM 1367 O ASN A 88 10.822 -1.820 -0.687 1.00 1.40 O ATOM 1368 CB ASN A 88 11.786 0.639 -1.686 1.00 0.61 C ATOM 1369 CG ASN A 88 12.742 1.732 -2.151 1.00 0.56 C ATOM 1370 OD1 ASN A 88 13.713 1.489 -2.860 1.00 0.84 O ATOM 1371 ND2 ASN A 88 12.494 2.969 -1.741 1.00 1.12 N ATOM 0 H ASN A 88 11.040 0.328 -4.089 1.00 0.53 H new ATOM 0 HA ASN A 88 12.922 -1.070 -2.370 1.00 0.58 H new ATOM 0 HB2 ASN A 88 10.763 1.005 -1.770 1.00 0.61 H new ATOM 0 HB3 ASN A 88 11.967 0.437 -0.630 1.00 0.61 H new ATOM 0 HD21 ASN A 88 13.114 3.731 -2.015 1.00 1.12 H new ATOM 0 HD22 ASN A 88 11.683 3.158 -1.152 1.00 1.12 H new ATOM 1378 N ALA A 89 10.145 -2.361 -2.761 1.00 0.47 N ATOM 1379 CA ALA A 89 9.126 -3.311 -2.373 1.00 0.50 C ATOM 1380 C ALA A 89 8.723 -4.138 -3.597 1.00 0.50 C ATOM 1381 O ALA A 89 7.598 -3.994 -4.089 1.00 0.43 O ATOM 1382 CB ALA A 89 7.915 -2.548 -1.838 1.00 0.44 C ATOM 0 H ALA A 89 10.220 -2.247 -3.772 1.00 0.47 H new ATOM 0 HA ALA A 89 9.505 -3.977 -1.598 1.00 0.50 H new ATOM 0 HB1 ALA A 89 7.140 -3.256 -1.543 1.00 0.44 H new ATOM 0 HB2 ALA A 89 8.212 -1.954 -0.974 1.00 0.44 H new ATOM 0 HB3 ALA A 89 7.527 -1.890 -2.615 1.00 0.44 H new ATOM 1388 N PRO A 90 9.618 -5.004 -4.099 1.00 0.68 N ATOM 1389 CA PRO A 90 9.467 -5.717 -5.366 1.00 0.82 C ATOM 1390 C PRO A 90 8.564 -6.950 -5.226 1.00 1.02 C ATOM 1391 O PRO A 90 8.976 -8.075 -5.495 1.00 2.09 O ATOM 1392 CB PRO A 90 10.906 -6.074 -5.761 1.00 1.04 C ATOM 1393 CG PRO A 90 11.589 -6.292 -4.411 1.00 1.05 C ATOM 1394 CD PRO A 90 10.955 -5.198 -3.559 1.00 0.85 C ATOM 0 HA PRO A 90 8.973 -5.118 -6.131 1.00 0.82 H new ATOM 0 HB2 PRO A 90 10.944 -6.969 -6.382 1.00 1.04 H new ATOM 0 HB3 PRO A 90 11.380 -5.273 -6.328 1.00 1.04 H new ATOM 0 HG2 PRO A 90 11.394 -7.287 -4.010 1.00 1.05 H new ATOM 0 HG3 PRO A 90 12.671 -6.182 -4.478 1.00 1.05 H new ATOM 0 HD2 PRO A 90 10.915 -5.492 -2.510 1.00 0.85 H new ATOM 0 HD3 PRO A 90 11.535 -4.277 -3.610 1.00 0.85 H new ATOM 1402 N LYS A 91 7.327 -6.729 -4.769 1.00 0.42 N ATOM 1403 CA LYS A 91 6.330 -7.706 -4.355 1.00 0.44 C ATOM 1404 C LYS A 91 5.104 -6.987 -3.780 1.00 0.41 C ATOM 1405 O LYS A 91 3.987 -7.273 -4.194 1.00 0.47 O ATOM 1406 CB LYS A 91 6.952 -8.712 -3.381 1.00 0.52 C ATOM 1407 CG LYS A 91 7.771 -8.046 -2.260 1.00 1.17 C ATOM 1408 CD LYS A 91 8.883 -8.962 -1.757 1.00 1.31 C ATOM 1409 CE LYS A 91 8.464 -9.618 -0.435 1.00 1.87 C ATOM 1410 NZ LYS A 91 9.581 -10.306 0.234 1.00 2.32 N ATOM 0 H LYS A 91 6.973 -5.777 -4.673 1.00 0.42 H new ATOM 0 HA LYS A 91 5.985 -8.279 -5.216 1.00 0.44 H new ATOM 0 HB2 LYS A 91 6.160 -9.313 -2.935 1.00 0.52 H new ATOM 0 HB3 LYS A 91 7.596 -9.394 -3.936 1.00 0.52 H new ATOM 0 HG2 LYS A 91 8.204 -7.116 -2.628 1.00 1.17 H new ATOM 0 HG3 LYS A 91 7.111 -7.785 -1.432 1.00 1.17 H new ATOM 0 HD2 LYS A 91 9.098 -9.729 -2.501 1.00 1.31 H new ATOM 0 HD3 LYS A 91 9.800 -8.390 -1.614 1.00 1.31 H new ATOM 0 HE2 LYS A 91 8.059 -8.857 0.232 1.00 1.87 H new ATOM 0 HE3 LYS A 91 7.664 -10.333 -0.626 1.00 1.87 H new ATOM 0 HZ1 LYS A 91 9.219 -11.129 0.756 1.00 2.32 H new ATOM 0 HZ2 LYS A 91 10.270 -10.623 -0.478 1.00 2.32 H new ATOM 0 HZ3 LYS A 91 10.044 -9.652 0.897 1.00 2.32 H new ATOM 1424 N THR A 92 5.279 -6.011 -2.882 1.00 0.36 N ATOM 1425 CA THR A 92 4.164 -5.229 -2.341 1.00 0.33 C ATOM 1426 C THR A 92 3.358 -4.583 -3.456 1.00 0.33 C ATOM 1427 O THR A 92 2.136 -4.653 -3.452 1.00 0.37 O ATOM 1428 CB THR A 92 4.691 -4.152 -1.399 1.00 0.29 C ATOM 1429 OG1 THR A 92 5.601 -4.781 -0.535 1.00 0.30 O ATOM 1430 CG2 THR A 92 3.609 -3.472 -0.556 1.00 0.33 C ATOM 0 H THR A 92 6.191 -5.743 -2.513 1.00 0.36 H new ATOM 0 HA THR A 92 3.511 -5.907 -1.791 1.00 0.33 H new ATOM 0 HB THR A 92 5.139 -3.365 -2.006 1.00 0.29 H new ATOM 0 HG1 THR A 92 5.687 -4.256 0.288 1.00 0.30 H new ATOM 0 HG21 THR A 92 4.067 -2.720 0.086 1.00 0.33 H new ATOM 0 HG22 THR A 92 2.882 -2.994 -1.213 1.00 0.33 H new ATOM 0 HG23 THR A 92 3.106 -4.217 0.060 1.00 0.33 H new ATOM 1438 N PHE A 93 4.024 -3.970 -4.435 1.00 0.32 N ATOM 1439 CA PHE A 93 3.308 -3.394 -5.570 1.00 0.37 C ATOM 1440 C PHE A 93 2.436 -4.437 -6.234 1.00 0.44 C ATOM 1441 O PHE A 93 1.264 -4.208 -6.520 1.00 0.48 O ATOM 1442 CB PHE A 93 4.315 -2.877 -6.590 1.00 0.43 C ATOM 1443 CG PHE A 93 3.746 -1.922 -7.621 1.00 0.63 C ATOM 1444 CD1 PHE A 93 3.750 -0.536 -7.378 1.00 1.38 C ATOM 1445 CD2 PHE A 93 3.246 -2.415 -8.843 1.00 1.91 C ATOM 1446 CE1 PHE A 93 3.265 0.353 -8.353 1.00 1.41 C ATOM 1447 CE2 PHE A 93 2.754 -1.526 -9.814 1.00 2.10 C ATOM 1448 CZ PHE A 93 2.761 -0.141 -9.568 1.00 1.12 C ATOM 0 H PHE A 93 5.038 -3.861 -4.465 1.00 0.32 H new ATOM 0 HA PHE A 93 2.680 -2.580 -5.208 1.00 0.37 H new ATOM 0 HB2 PHE A 93 5.124 -2.375 -6.059 1.00 0.43 H new ATOM 0 HB3 PHE A 93 4.755 -3.729 -7.109 1.00 0.43 H new ATOM 0 HD1 PHE A 93 4.126 -0.154 -6.440 1.00 1.38 H new ATOM 0 HD2 PHE A 93 3.241 -3.478 -9.034 1.00 1.91 H new ATOM 0 HE1 PHE A 93 3.280 1.417 -8.168 1.00 1.41 H new ATOM 0 HE2 PHE A 93 2.370 -1.906 -10.749 1.00 2.10 H new ATOM 0 HZ PHE A 93 2.379 0.542 -10.312 1.00 1.12 H new ATOM 1458 N GLN A 94 3.044 -5.595 -6.465 1.00 0.49 N ATOM 1459 CA GLN A 94 2.371 -6.721 -7.067 1.00 0.62 C ATOM 1460 C GLN A 94 1.141 -7.135 -6.258 1.00 0.66 C ATOM 1461 O GLN A 94 0.193 -7.641 -6.839 1.00 0.79 O ATOM 1462 CB GLN A 94 3.345 -7.894 -7.251 1.00 0.69 C ATOM 1463 CG GLN A 94 3.645 -8.112 -8.735 1.00 1.24 C ATOM 1464 CD GLN A 94 4.721 -9.177 -8.941 1.00 1.50 C ATOM 1465 OE1 GLN A 94 5.246 -9.747 -7.992 1.00 1.33 O ATOM 1466 NE2 GLN A 94 5.076 -9.462 -10.187 1.00 2.42 N ATOM 0 H GLN A 94 4.022 -5.772 -6.236 1.00 0.49 H new ATOM 0 HA GLN A 94 2.018 -6.418 -8.053 1.00 0.62 H new ATOM 0 HB2 GLN A 94 4.271 -7.694 -6.712 1.00 0.69 H new ATOM 0 HB3 GLN A 94 2.917 -8.801 -6.823 1.00 0.69 H new ATOM 0 HG2 GLN A 94 2.733 -8.411 -9.251 1.00 1.24 H new ATOM 0 HG3 GLN A 94 3.971 -7.173 -9.183 1.00 1.24 H new ATOM 0 HE21 GLN A 94 4.630 -8.979 -10.967 1.00 2.42 H new ATOM 0 HE22 GLN A 94 5.795 -10.164 -10.365 1.00 2.42 H new ATOM 1475 N PHE A 95 1.132 -6.920 -4.941 1.00 0.59 N ATOM 1476 CA PHE A 95 0.019 -7.284 -4.070 1.00 0.63 C ATOM 1477 C PHE A 95 -1.233 -6.501 -4.463 1.00 0.58 C ATOM 1478 O PHE A 95 -2.287 -7.079 -4.727 1.00 0.72 O ATOM 1479 CB PHE A 95 0.418 -7.009 -2.612 1.00 0.65 C ATOM 1480 CG PHE A 95 -0.448 -7.660 -1.557 1.00 0.83 C ATOM 1481 CD1 PHE A 95 -1.761 -7.208 -1.340 1.00 0.92 C ATOM 1482 CD2 PHE A 95 0.091 -8.665 -0.734 1.00 1.02 C ATOM 1483 CE1 PHE A 95 -2.532 -7.759 -0.300 1.00 1.16 C ATOM 1484 CE2 PHE A 95 -0.673 -9.212 0.310 1.00 1.26 C ATOM 1485 CZ PHE A 95 -1.985 -8.757 0.527 1.00 1.31 C ATOM 0 H PHE A 95 1.909 -6.482 -4.446 1.00 0.59 H new ATOM 0 HA PHE A 95 -0.210 -8.344 -4.177 1.00 0.63 H new ATOM 0 HB2 PHE A 95 1.446 -7.343 -2.468 1.00 0.65 H new ATOM 0 HB3 PHE A 95 0.407 -5.931 -2.450 1.00 0.65 H new ATOM 0 HD1 PHE A 95 -2.178 -6.438 -1.972 1.00 0.92 H new ATOM 0 HD2 PHE A 95 1.097 -9.018 -0.906 1.00 1.02 H new ATOM 0 HE1 PHE A 95 -3.543 -7.416 -0.137 1.00 1.16 H new ATOM 0 HE2 PHE A 95 -0.254 -9.979 0.944 1.00 1.26 H new ATOM 0 HZ PHE A 95 -2.574 -9.174 1.330 1.00 1.31 H new ATOM 1495 N ILE A 96 -1.126 -5.172 -4.492 1.00 0.47 N ATOM 1496 CA ILE A 96 -2.225 -4.314 -4.909 1.00 0.51 C ATOM 1497 C ILE A 96 -2.577 -4.653 -6.356 1.00 0.61 C ATOM 1498 O ILE A 96 -3.749 -4.724 -6.707 1.00 0.74 O ATOM 1499 CB ILE A 96 -1.896 -2.821 -4.703 1.00 0.54 C ATOM 1500 CG1 ILE A 96 -1.844 -2.497 -3.201 1.00 0.72 C ATOM 1501 CG2 ILE A 96 -2.981 -1.931 -5.318 1.00 0.66 C ATOM 1502 CD1 ILE A 96 -0.419 -2.538 -2.673 1.00 0.87 C ATOM 0 H ILE A 96 -0.280 -4.667 -4.228 1.00 0.47 H new ATOM 0 HA ILE A 96 -3.099 -4.499 -4.284 1.00 0.51 H new ATOM 0 HB ILE A 96 -0.935 -2.630 -5.181 1.00 0.54 H new ATOM 0 HG12 ILE A 96 -2.270 -1.509 -3.025 1.00 0.72 H new ATOM 0 HG13 ILE A 96 -2.458 -3.211 -2.652 1.00 0.72 H new ATOM 0 HG21 ILE A 96 -2.725 -0.883 -5.159 1.00 0.66 H new ATOM 0 HG22 ILE A 96 -3.051 -2.129 -6.388 1.00 0.66 H new ATOM 0 HG23 ILE A 96 -3.939 -2.146 -4.845 1.00 0.66 H new ATOM 0 HD11 ILE A 96 -0.419 -2.304 -1.608 1.00 0.87 H new ATOM 0 HD12 ILE A 96 -0.003 -3.534 -2.826 1.00 0.87 H new ATOM 0 HD13 ILE A 96 0.188 -1.805 -3.205 1.00 0.87 H new ATOM 1514 N ASN A 97 -1.563 -4.868 -7.194 1.00 0.62 N ATOM 1515 CA ASN A 97 -1.771 -5.159 -8.604 1.00 0.78 C ATOM 1516 C ASN A 97 -2.622 -6.416 -8.808 1.00 0.87 C ATOM 1517 O ASN A 97 -3.418 -6.482 -9.738 1.00 0.99 O ATOM 1518 CB ASN A 97 -0.420 -5.327 -9.301 1.00 0.90 C ATOM 1519 CG ASN A 97 -0.562 -5.112 -10.798 1.00 1.21 C ATOM 1520 OD1 ASN A 97 -0.592 -3.977 -11.255 1.00 1.38 O ATOM 1521 ND2 ASN A 97 -0.627 -6.177 -11.587 1.00 2.08 N ATOM 0 H ASN A 97 -0.583 -4.845 -6.913 1.00 0.62 H new ATOM 0 HA ASN A 97 -2.312 -4.320 -9.041 1.00 0.78 H new ATOM 0 HB2 ASN A 97 0.297 -4.616 -8.892 1.00 0.90 H new ATOM 0 HB3 ASN A 97 -0.026 -6.325 -9.107 1.00 0.90 H new ATOM 0 HD21 ASN A 97 -0.704 -6.059 -12.597 1.00 2.08 H new ATOM 0 HD22 ASN A 97 -0.600 -7.113 -11.183 1.00 2.08 H new ATOM 1528 N ASP A 98 -2.414 -7.422 -7.959 1.00 0.84 N ATOM 1529 CA ASP A 98 -3.178 -8.664 -7.906 1.00 0.97 C ATOM 1530 C ASP A 98 -4.636 -8.339 -7.585 1.00 0.97 C ATOM 1531 O ASP A 98 -5.554 -8.772 -8.279 1.00 1.07 O ATOM 1532 CB ASP A 98 -2.592 -9.583 -6.815 1.00 0.99 C ATOM 1533 CG ASP A 98 -1.979 -10.869 -7.361 1.00 1.39 C ATOM 1534 OD1 ASP A 98 -2.712 -11.876 -7.455 1.00 1.79 O ATOM 1535 OD2 ASP A 98 -0.745 -10.893 -7.570 1.00 2.73 O ATOM 0 H ASP A 98 -1.674 -7.390 -7.258 1.00 0.84 H new ATOM 0 HA ASP A 98 -3.123 -9.175 -8.867 1.00 0.97 H new ATOM 0 HB2 ASP A 98 -1.830 -9.034 -6.261 1.00 0.99 H new ATOM 0 HB3 ASP A 98 -3.380 -9.839 -6.106 1.00 0.99 H new