USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 438 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 Single : A 10 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.2) USER MOD Single : A 11 THR OG1 : rot -41:sc= 1.11 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 155:sc= 0.505 (180deg=-0.0144) USER MOD Single : A 17 ASN : amide:sc= 1.21 K(o=1.2,f=-0.1) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -2.88! C(o=-2.9!,f=-2.9!) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 SER OG : rot -83:sc= 0.35 USER MOD Single : A 59 HIS :FLIP no HD1:sc= -2.21! C(o=-3!,f=-2.2!) USER MOD Single : A 63 SER OG : rot -140:sc= -0.697 USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.843 -2.840 2.039 1.00 1.16 N ATOM 158 CA GLN A 10 17.927 -2.267 2.988 1.00 1.03 C ATOM 159 C GLN A 10 16.593 -2.009 2.310 1.00 0.82 C ATOM 160 O GLN A 10 15.739 -1.296 2.822 1.00 0.75 O ATOM 161 CB GLN A 10 18.491 -0.981 3.595 1.00 1.41 C ATOM 162 CG GLN A 10 19.747 -1.200 4.424 1.00 2.13 C ATOM 163 CD GLN A 10 19.527 -2.174 5.568 1.00 2.70 C ATOM 164 OE1 GLN A 10 19.129 -1.784 6.665 1.00 3.22 O ATOM 165 NE2 GLN A 10 19.799 -3.446 5.324 1.00 3.25 N ATOM 0 HA GLN A 10 17.780 -2.972 3.806 1.00 1.03 H new ATOM 0 HB2 GLN A 10 18.713 -0.277 2.793 1.00 1.41 H new ATOM 0 HB3 GLN A 10 17.728 -0.520 4.222 1.00 1.41 H new ATOM 0 HG2 GLN A 10 20.543 -1.575 3.780 1.00 2.13 H new ATOM 0 HG3 GLN A 10 20.085 -0.244 4.825 1.00 2.13 H new ATOM 0 HE21 GLN A 10 20.127 -3.729 4.401 1.00 3.25 H new ATOM 0 HE22 GLN A 10 19.681 -4.143 6.059 1.00 3.25 H new ATOM 174 N THR A 11 16.418 -2.622 1.158 1.00 0.79 N ATOM 175 CA THR A 11 15.207 -2.470 0.385 1.00 0.66 C ATOM 176 C THR A 11 14.092 -3.344 0.933 1.00 0.52 C ATOM 177 O THR A 11 12.932 -3.172 0.578 1.00 0.46 O ATOM 178 CB THR A 11 15.495 -2.752 -1.106 1.00 0.82 C ATOM 179 OG1 THR A 11 16.399 -1.756 -1.592 1.00 0.98 O ATOM 180 CG2 THR A 11 14.233 -2.741 -1.957 1.00 0.80 C ATOM 0 H THR A 11 17.111 -3.238 0.733 1.00 0.79 H new ATOM 0 HA THR A 11 14.860 -1.440 0.468 1.00 0.66 H new ATOM 0 HB THR A 11 15.927 -3.750 -1.181 1.00 0.82 H new ATOM 0 HG1 THR A 11 16.147 -0.881 -1.230 1.00 0.98 H new ATOM 0 HG21 THR A 11 14.493 -2.945 -2.996 1.00 0.80 H new ATOM 0 HG22 THR A 11 13.545 -3.507 -1.598 1.00 0.80 H new ATOM 0 HG23 THR A 11 13.756 -1.764 -1.887 1.00 0.80 H new ATOM 188 N GLU A 12 14.417 -4.283 1.807 1.00 0.56 N ATOM 189 CA GLU A 12 13.389 -4.900 2.625 1.00 0.47 C ATOM 190 C GLU A 12 12.725 -3.869 3.513 1.00 0.37 C ATOM 191 O GLU A 12 11.539 -3.967 3.846 1.00 0.37 O ATOM 192 CB GLU A 12 13.996 -6.014 3.467 1.00 0.60 C ATOM 193 CG GLU A 12 14.647 -7.113 2.645 1.00 1.46 C ATOM 194 CD GLU A 12 13.748 -7.617 1.536 1.00 2.08 C ATOM 195 OE1 GLU A 12 12.865 -8.458 1.812 1.00 2.44 O ATOM 196 OE2 GLU A 12 13.916 -7.163 0.383 1.00 2.71 O ATOM 0 H GLU A 12 15.364 -4.628 1.966 1.00 0.56 H new ATOM 0 HA GLU A 12 12.629 -5.326 1.970 1.00 0.47 H new ATOM 0 HB2 GLU A 12 14.740 -5.586 4.139 1.00 0.60 H new ATOM 0 HB3 GLU A 12 13.217 -6.452 4.091 1.00 0.60 H new ATOM 0 HG2 GLU A 12 15.575 -6.738 2.214 1.00 1.46 H new ATOM 0 HG3 GLU A 12 14.912 -7.943 3.299 1.00 1.46 H new ATOM 203 N MET A 13 13.497 -2.864 3.857 1.00 0.45 N ATOM 204 CA MET A 13 13.019 -1.778 4.673 1.00 0.51 C ATOM 205 C MET A 13 12.240 -0.867 3.763 1.00 0.38 C ATOM 206 O MET A 13 11.186 -0.349 4.123 1.00 0.36 O ATOM 207 CB MET A 13 14.184 -1.049 5.360 1.00 0.71 C ATOM 208 CG MET A 13 14.314 0.421 4.994 1.00 1.52 C ATOM 209 SD MET A 13 15.716 1.223 5.798 1.00 2.46 S ATOM 210 CE MET A 13 15.602 2.870 5.104 1.00 3.07 C ATOM 0 H MET A 13 14.474 -2.779 3.578 1.00 0.45 H new ATOM 0 HA MET A 13 12.381 -2.141 5.479 1.00 0.51 H new ATOM 0 HB2 MET A 13 14.061 -1.132 6.440 1.00 0.71 H new ATOM 0 HB3 MET A 13 15.114 -1.557 5.105 1.00 0.71 H new ATOM 0 HG2 MET A 13 14.420 0.513 3.913 1.00 1.52 H new ATOM 0 HG3 MET A 13 13.397 0.941 5.270 1.00 1.52 H new ATOM 0 HE1 MET A 13 16.404 3.490 5.505 1.00 3.07 H new ATOM 0 HE2 MET A 13 15.693 2.815 4.019 1.00 3.07 H new ATOM 0 HE3 MET A 13 14.639 3.309 5.365 1.00 3.07 H new ATOM 220 N ASP A 14 12.784 -0.675 2.567 1.00 0.36 N ATOM 221 CA ASP A 14 12.071 0.018 1.519 1.00 0.31 C ATOM 222 C ASP A 14 10.659 -0.564 1.325 1.00 0.22 C ATOM 223 O ASP A 14 9.664 0.160 1.377 1.00 0.23 O ATOM 224 CB ASP A 14 12.849 -0.020 0.198 1.00 0.41 C ATOM 225 CG ASP A 14 14.126 0.804 0.222 1.00 0.60 C ATOM 226 OD1 ASP A 14 14.108 1.937 0.747 1.00 1.02 O ATOM 227 OD2 ASP A 14 15.159 0.325 -0.302 1.00 1.43 O ATOM 0 H ASP A 14 13.718 -0.992 2.306 1.00 0.36 H new ATOM 0 HA ASP A 14 11.972 1.059 1.828 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.098 -1.055 -0.038 1.00 0.41 H new ATOM 0 HB3 ASP A 14 12.206 0.344 -0.604 1.00 0.41 H new ATOM 232 N LYS A 15 10.595 -1.881 1.113 1.00 0.19 N ATOM 233 CA LYS A 15 9.338 -2.617 0.971 1.00 0.21 C ATOM 234 C LYS A 15 8.381 -2.359 2.127 1.00 0.23 C ATOM 235 O LYS A 15 7.262 -1.935 1.892 1.00 0.25 O ATOM 236 CB LYS A 15 9.604 -4.123 0.894 1.00 0.26 C ATOM 237 CG LYS A 15 10.340 -4.576 -0.355 1.00 0.77 C ATOM 238 CD LYS A 15 10.476 -6.089 -0.378 1.00 0.95 C ATOM 239 CE LYS A 15 11.214 -6.573 -1.613 1.00 1.54 C ATOM 240 NZ LYS A 15 12.620 -6.096 -1.644 1.00 2.07 N ATOM 0 H LYS A 15 11.423 -2.471 1.034 1.00 0.19 H new ATOM 0 HA LYS A 15 8.876 -2.261 0.050 1.00 0.21 H new ATOM 0 HB2 LYS A 15 10.183 -4.421 1.768 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.651 -4.649 0.948 1.00 0.26 H new ATOM 0 HG2 LYS A 15 9.802 -4.241 -1.242 1.00 0.77 H new ATOM 0 HG3 LYS A 15 11.328 -4.116 -0.388 1.00 0.77 H new ATOM 0 HD2 LYS A 15 11.007 -6.419 0.515 1.00 0.95 H new ATOM 0 HD3 LYS A 15 9.486 -6.543 -0.346 1.00 0.95 H new ATOM 0 HE2 LYS A 15 11.200 -7.663 -1.640 1.00 1.54 H new ATOM 0 HE3 LYS A 15 10.694 -6.226 -2.506 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 13.194 -6.745 -2.219 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 12.654 -5.143 -2.059 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 12.998 -6.065 -0.675 1.00 2.07 H new ATOM 254 N VAL A 16 8.807 -2.597 3.372 1.00 0.25 N ATOM 255 CA VAL A 16 7.915 -2.449 4.499 1.00 0.30 C ATOM 256 C VAL A 16 7.419 -1.015 4.633 1.00 0.31 C ATOM 257 O VAL A 16 6.267 -0.782 4.996 1.00 0.34 O ATOM 258 CB VAL A 16 8.574 -2.898 5.811 1.00 0.36 C ATOM 259 CG1 VAL A 16 8.694 -4.410 5.869 1.00 1.38 C ATOM 260 CG2 VAL A 16 9.932 -2.253 6.012 1.00 1.07 C ATOM 0 H VAL A 16 9.755 -2.889 3.611 1.00 0.25 H new ATOM 0 HA VAL A 16 7.060 -3.097 4.306 1.00 0.30 H new ATOM 0 HB VAL A 16 7.927 -2.567 6.623 1.00 0.36 H new ATOM 0 HG11 VAL A 16 9.164 -4.702 6.808 1.00 1.38 H new ATOM 0 HG12 VAL A 16 7.702 -4.856 5.806 1.00 1.38 H new ATOM 0 HG13 VAL A 16 9.303 -4.759 5.035 1.00 1.38 H new ATOM 0 HG21 VAL A 16 10.363 -2.598 6.952 1.00 1.07 H new ATOM 0 HG22 VAL A 16 10.591 -2.528 5.188 1.00 1.07 H new ATOM 0 HG23 VAL A 16 9.819 -1.169 6.041 1.00 1.07 H new ATOM 270 N ASN A 17 8.292 -0.065 4.334 1.00 0.31 N ATOM 271 CA ASN A 17 7.909 1.341 4.306 1.00 0.33 C ATOM 272 C ASN A 17 6.807 1.586 3.278 1.00 0.31 C ATOM 273 O ASN A 17 5.744 2.107 3.623 1.00 0.33 O ATOM 274 CB ASN A 17 9.111 2.247 4.011 1.00 0.35 C ATOM 275 CG ASN A 17 9.871 2.651 5.265 1.00 0.44 C ATOM 276 OD1 ASN A 17 9.583 3.682 5.875 1.00 1.21 O ATOM 277 ND2 ASN A 17 10.850 1.852 5.654 1.00 1.03 N ATOM 0 H ASN A 17 9.271 -0.241 4.107 1.00 0.31 H new ATOM 0 HA ASN A 17 7.529 1.591 5.297 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.790 1.732 3.331 1.00 0.35 H new ATOM 0 HB3 ASN A 17 8.766 3.144 3.497 1.00 0.35 H new ATOM 0 HD21 ASN A 17 11.396 2.081 6.485 1.00 1.03 H new ATOM 0 HD22 ASN A 17 11.060 1.006 5.123 1.00 1.03 H new ATOM 284 N VAL A 18 7.049 1.213 2.015 1.00 0.27 N ATOM 285 CA VAL A 18 6.079 1.453 0.969 1.00 0.27 C ATOM 286 C VAL A 18 4.817 0.611 1.165 1.00 0.29 C ATOM 287 O VAL A 18 3.718 1.024 0.799 1.00 0.32 O ATOM 288 CB VAL A 18 6.686 1.232 -0.414 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.662 1.544 -1.494 1.00 0.29 C ATOM 290 CG2 VAL A 18 7.911 2.122 -0.561 1.00 0.27 C ATOM 0 H VAL A 18 7.903 0.749 1.706 1.00 0.27 H new ATOM 0 HA VAL A 18 5.783 2.500 1.036 1.00 0.27 H new ATOM 0 HB VAL A 18 6.983 0.189 -0.525 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.108 1.382 -2.476 1.00 0.29 H new ATOM 0 HG12 VAL A 18 4.798 0.890 -1.376 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.345 2.583 -1.406 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.353 1.972 -1.546 1.00 0.27 H new ATOM 0 HG22 VAL A 18 7.618 3.166 -0.450 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.641 1.866 0.207 1.00 0.27 H new ATOM 300 N ASP A 19 4.982 -0.548 1.788 1.00 0.29 N ATOM 301 CA ASP A 19 3.865 -1.437 2.097 1.00 0.32 C ATOM 302 C ASP A 19 2.947 -0.792 3.122 1.00 0.33 C ATOM 303 O ASP A 19 1.739 -0.688 2.910 1.00 0.37 O ATOM 304 CB ASP A 19 4.380 -2.781 2.629 1.00 0.35 C ATOM 305 CG ASP A 19 3.274 -3.657 3.184 1.00 0.50 C ATOM 306 OD1 ASP A 19 2.589 -4.333 2.392 1.00 0.88 O ATOM 307 OD2 ASP A 19 3.092 -3.676 4.420 1.00 0.85 O ATOM 0 H ASP A 19 5.890 -0.900 2.093 1.00 0.29 H new ATOM 0 HA ASP A 19 3.303 -1.615 1.180 1.00 0.32 H new ATOM 0 HB2 ASP A 19 4.890 -3.313 1.826 1.00 0.35 H new ATOM 0 HB3 ASP A 19 5.119 -2.598 3.409 1.00 0.35 H new ATOM 312 N LEU A 20 3.540 -0.340 4.225 1.00 0.33 N ATOM 313 CA LEU A 20 2.797 0.315 5.292 1.00 0.36 C ATOM 314 C LEU A 20 2.046 1.528 4.756 1.00 0.35 C ATOM 315 O LEU A 20 0.856 1.705 5.031 1.00 0.37 O ATOM 316 CB LEU A 20 3.752 0.738 6.414 1.00 0.38 C ATOM 317 CG LEU A 20 3.094 1.434 7.609 1.00 1.09 C ATOM 318 CD1 LEU A 20 2.110 0.501 8.300 1.00 1.86 C ATOM 319 CD2 LEU A 20 4.151 1.916 8.591 1.00 1.85 C ATOM 0 H LEU A 20 4.542 -0.418 4.401 1.00 0.33 H new ATOM 0 HA LEU A 20 2.070 -0.391 5.692 1.00 0.36 H new ATOM 0 HB2 LEU A 20 4.277 -0.147 6.774 1.00 0.38 H new ATOM 0 HB3 LEU A 20 4.504 1.406 5.995 1.00 0.38 H new ATOM 0 HG LEU A 20 2.543 2.299 7.241 1.00 1.09 H new ATOM 0 HD11 LEU A 20 1.654 1.015 9.146 1.00 1.86 H new ATOM 0 HD12 LEU A 20 1.334 0.204 7.595 1.00 1.86 H new ATOM 0 HD13 LEU A 20 2.637 -0.385 8.655 1.00 1.86 H new ATOM 0 HD21 LEU A 20 3.667 2.408 9.434 1.00 1.85 H new ATOM 0 HD22 LEU A 20 4.729 1.065 8.951 1.00 1.85 H new ATOM 0 HD23 LEU A 20 4.816 2.621 8.093 1.00 1.85 H new ATOM 331 N ALA A 21 2.742 2.355 3.985 1.00 0.34 N ATOM 332 CA ALA A 21 2.138 3.531 3.380 1.00 0.36 C ATOM 333 C ALA A 21 0.996 3.156 2.440 1.00 0.34 C ATOM 334 O ALA A 21 -0.102 3.692 2.551 1.00 0.35 O ATOM 335 CB ALA A 21 3.193 4.333 2.638 1.00 0.40 C ATOM 0 H ALA A 21 3.730 2.230 3.765 1.00 0.34 H new ATOM 0 HA ALA A 21 1.718 4.142 4.179 1.00 0.36 H new ATOM 0 HB1 ALA A 21 2.732 5.212 2.188 1.00 0.40 H new ATOM 0 HB2 ALA A 21 3.969 4.647 3.336 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.637 3.716 1.857 1.00 0.40 H new ATOM 341 N ALA A 22 1.250 2.222 1.530 1.00 0.33 N ATOM 342 CA ALA A 22 0.248 1.815 0.547 1.00 0.33 C ATOM 343 C ALA A 22 -0.958 1.171 1.219 1.00 0.30 C ATOM 344 O ALA A 22 -2.071 1.222 0.699 1.00 0.30 O ATOM 345 CB ALA A 22 0.855 0.866 -0.468 1.00 0.36 C ATOM 0 H ALA A 22 2.141 1.731 1.451 1.00 0.33 H new ATOM 0 HA ALA A 22 -0.094 2.711 0.030 1.00 0.33 H new ATOM 0 HB1 ALA A 22 0.095 0.573 -1.192 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.676 1.363 -0.985 1.00 0.36 H new ATOM 0 HB3 ALA A 22 1.231 -0.021 0.042 1.00 0.36 H new ATOM 351 N ALA A 23 -0.736 0.595 2.391 1.00 0.31 N ATOM 352 CA ALA A 23 -1.798 -0.053 3.127 1.00 0.30 C ATOM 353 C ALA A 23 -2.673 1.009 3.722 1.00 0.30 C ATOM 354 O ALA A 23 -3.908 0.983 3.611 1.00 0.27 O ATOM 355 CB ALA A 23 -1.222 -0.915 4.234 1.00 0.32 C ATOM 0 H ALA A 23 0.175 0.566 2.849 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.374 -0.691 2.457 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -2.033 -1.397 4.780 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.573 -1.677 3.802 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.645 -0.292 4.917 1.00 0.32 H new ATOM 361 N GLY A 24 -1.995 1.981 4.301 1.00 0.35 N ATOM 362 CA GLY A 24 -2.654 3.043 4.982 1.00 0.41 C ATOM 363 C GLY A 24 -3.423 3.920 4.026 1.00 0.39 C ATOM 364 O GLY A 24 -4.551 4.301 4.302 1.00 0.40 O ATOM 0 H GLY A 24 -0.977 2.044 4.305 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -3.335 2.632 5.728 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -1.919 3.644 5.518 1.00 0.41 H new ATOM 368 N VAL A 25 -2.805 4.210 2.887 1.00 0.40 N ATOM 369 CA VAL A 25 -3.411 5.040 1.856 1.00 0.43 C ATOM 370 C VAL A 25 -4.625 4.354 1.236 1.00 0.35 C ATOM 371 O VAL A 25 -5.689 4.960 1.126 1.00 0.34 O ATOM 372 CB VAL A 25 -2.377 5.399 0.761 1.00 0.58 C ATOM 373 CG1 VAL A 25 -3.032 6.096 -0.422 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.283 6.276 1.352 1.00 1.00 C ATOM 0 H VAL A 25 -1.870 3.876 2.653 1.00 0.40 H new ATOM 0 HA VAL A 25 -3.749 5.962 2.330 1.00 0.43 H new ATOM 0 HB VAL A 25 -1.938 4.471 0.393 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -2.275 6.332 -1.170 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -3.783 5.439 -0.861 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -3.508 7.017 -0.084 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -0.558 6.525 0.577 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.724 7.192 1.745 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -0.782 5.739 2.158 1.00 1.00 H new ATOM 384 N ALA A 26 -4.455 3.098 0.822 1.00 0.36 N ATOM 385 CA ALA A 26 -5.562 2.323 0.267 1.00 0.40 C ATOM 386 C ALA A 26 -6.809 2.404 1.147 1.00 0.37 C ATOM 387 O ALA A 26 -7.892 2.774 0.677 1.00 0.46 O ATOM 388 CB ALA A 26 -5.148 0.877 0.079 1.00 0.46 C ATOM 0 H ALA A 26 -3.566 2.599 0.860 1.00 0.36 H new ATOM 0 HA ALA A 26 -5.813 2.755 -0.702 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -5.982 0.311 -0.335 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -4.301 0.827 -0.605 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -4.863 0.452 1.041 1.00 0.46 H new ATOM 394 N PHE A 27 -6.660 2.085 2.426 1.00 0.32 N ATOM 395 CA PHE A 27 -7.798 2.118 3.338 1.00 0.39 C ATOM 396 C PHE A 27 -8.203 3.556 3.648 1.00 0.46 C ATOM 397 O PHE A 27 -9.385 3.854 3.797 1.00 0.70 O ATOM 398 CB PHE A 27 -7.482 1.354 4.624 1.00 0.43 C ATOM 399 CG PHE A 27 -7.197 -0.106 4.396 1.00 0.54 C ATOM 400 CD1 PHE A 27 -7.962 -0.850 3.508 1.00 1.08 C ATOM 401 CD2 PHE A 27 -6.157 -0.734 5.065 1.00 1.03 C ATOM 402 CE1 PHE A 27 -7.697 -2.189 3.297 1.00 1.18 C ATOM 403 CE2 PHE A 27 -5.889 -2.073 4.857 1.00 1.17 C ATOM 404 CZ PHE A 27 -6.660 -2.801 3.973 1.00 0.93 C ATOM 0 H PHE A 27 -5.777 1.804 2.852 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.640 1.628 2.849 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.621 1.814 5.109 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -8.323 1.450 5.311 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -8.774 -0.376 2.976 1.00 1.08 H new ATOM 0 HD2 PHE A 27 -5.549 -0.169 5.757 1.00 1.03 H new ATOM 0 HE1 PHE A 27 -8.300 -2.757 2.604 1.00 1.18 H new ATOM 0 HE2 PHE A 27 -5.077 -2.550 5.386 1.00 1.17 H new ATOM 0 HZ PHE A 27 -6.452 -3.848 3.810 1.00 0.93 H new ATOM 414 N LYS A 28 -7.206 4.428 3.745 1.00 0.39 N ATOM 415 CA LYS A 28 -7.443 5.860 3.942 1.00 0.49 C ATOM 416 C LYS A 28 -8.531 6.347 2.996 1.00 0.53 C ATOM 417 O LYS A 28 -9.640 6.686 3.442 1.00 0.72 O ATOM 418 CB LYS A 28 -6.165 6.668 3.717 1.00 0.52 C ATOM 419 CG LYS A 28 -6.185 8.036 4.374 1.00 0.73 C ATOM 420 CD LYS A 28 -6.236 7.918 5.885 1.00 1.40 C ATOM 421 CE LYS A 28 -6.203 9.278 6.556 1.00 1.99 C ATOM 422 NZ LYS A 28 -6.192 9.151 8.033 1.00 2.26 N ATOM 0 H LYS A 28 -6.221 4.170 3.691 1.00 0.39 H new ATOM 0 HA LYS A 28 -7.766 6.007 4.973 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -5.316 6.103 4.101 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -6.008 6.791 2.646 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -5.298 8.596 4.080 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -7.049 8.599 4.021 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -7.143 7.390 6.178 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -5.393 7.321 6.232 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -5.319 9.825 6.230 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -7.071 9.860 6.246 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -6.169 10.098 8.463 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -7.048 8.650 8.345 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -5.351 8.616 8.329 1.00 2.26 H new ATOM 436 N GLU A 29 -8.257 6.299 1.697 1.00 0.51 N ATOM 437 CA GLU A 29 -9.200 6.822 0.730 1.00 0.72 C ATOM 438 C GLU A 29 -10.480 6.009 0.709 1.00 0.83 C ATOM 439 O GLU A 29 -11.550 6.535 1.049 1.00 1.02 O ATOM 440 CB GLU A 29 -8.586 6.906 -0.677 1.00 0.85 C ATOM 441 CG GLU A 29 -7.856 5.651 -1.135 1.00 1.25 C ATOM 442 CD GLU A 29 -7.393 5.741 -2.577 1.00 1.49 C ATOM 443 OE1 GLU A 29 -6.828 6.784 -2.963 1.00 2.07 O ATOM 444 OE2 GLU A 29 -7.597 4.767 -3.333 1.00 1.60 O ATOM 0 H GLU A 29 -7.403 5.909 1.299 1.00 0.51 H new ATOM 0 HA GLU A 29 -9.448 7.836 1.044 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -9.379 7.128 -1.391 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -7.889 7.744 -0.704 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -6.994 5.480 -0.490 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -8.514 4.790 -1.021 1.00 1.25 H new ATOM 451 N ARG A 30 -10.344 4.715 0.429 1.00 0.75 N ATOM 452 CA ARG A 30 -11.481 3.867 0.096 1.00 0.92 C ATOM 453 C ARG A 30 -12.440 3.706 1.263 1.00 1.01 C ATOM 454 O ARG A 30 -13.641 3.514 1.063 1.00 1.17 O ATOM 455 CB ARG A 30 -10.984 2.497 -0.365 1.00 0.95 C ATOM 456 CG ARG A 30 -10.063 2.564 -1.572 1.00 1.25 C ATOM 457 CD ARG A 30 -10.787 3.109 -2.790 1.00 1.86 C ATOM 458 NE ARG A 30 -9.862 3.517 -3.843 1.00 2.39 N ATOM 459 CZ ARG A 30 -10.127 3.441 -5.143 1.00 2.99 C ATOM 460 NH1 ARG A 30 -11.263 2.895 -5.568 1.00 3.23 N ATOM 461 NH2 ARG A 30 -9.250 3.900 -6.023 1.00 3.68 N ATOM 0 H ARG A 30 -9.447 4.229 0.427 1.00 0.75 H new ATOM 0 HA ARG A 30 -12.031 4.354 -0.710 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -10.458 2.014 0.458 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -11.842 1.870 -0.606 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -9.206 3.197 -1.343 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -9.675 1.569 -1.792 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -11.465 2.349 -3.178 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -11.399 3.962 -2.496 1.00 1.86 H new ATOM 0 HE ARG A 30 -8.953 3.884 -3.563 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -11.937 2.531 -4.895 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -11.460 2.840 -6.567 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -8.373 4.311 -5.702 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -9.451 3.843 -7.021 1.00 3.68 H new ATOM 475 N TYR A 31 -11.926 3.798 2.476 1.00 0.98 N ATOM 476 CA TYR A 31 -12.750 3.554 3.641 1.00 1.16 C ATOM 477 C TYR A 31 -13.360 4.814 4.226 1.00 1.45 C ATOM 478 O TYR A 31 -14.522 4.772 4.637 1.00 1.82 O ATOM 479 CB TYR A 31 -11.998 2.754 4.698 1.00 1.06 C ATOM 480 CG TYR A 31 -12.177 1.278 4.468 1.00 0.98 C ATOM 481 CD1 TYR A 31 -13.371 0.668 4.807 1.00 1.52 C ATOM 482 CD2 TYR A 31 -11.190 0.509 3.875 1.00 0.84 C ATOM 483 CE1 TYR A 31 -13.584 -0.667 4.565 1.00 1.59 C ATOM 484 CE2 TYR A 31 -11.390 -0.837 3.634 1.00 0.92 C ATOM 485 CZ TYR A 31 -12.591 -1.421 3.980 1.00 1.15 C ATOM 486 OH TYR A 31 -12.808 -2.758 3.726 1.00 1.31 O ATOM 0 H TYR A 31 -10.955 4.037 2.677 1.00 0.98 H new ATOM 0 HA TYR A 31 -13.589 2.952 3.292 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -10.938 3.007 4.668 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -12.361 3.020 5.691 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -14.151 1.253 5.271 1.00 1.52 H new ATOM 0 HD2 TYR A 31 -10.252 0.967 3.597 1.00 0.84 H new ATOM 0 HE1 TYR A 31 -14.526 -1.123 4.832 1.00 1.59 H new ATOM 0 HE2 TYR A 31 -10.610 -1.429 3.177 1.00 0.92 H new ATOM 0 HH TYR A 31 -12.010 -3.146 3.310 1.00 1.31 H new ATOM 496 N ASN A 32 -12.645 5.948 4.264 1.00 1.44 N ATOM 497 CA ASN A 32 -13.239 7.094 4.946 1.00 1.86 C ATOM 498 C ASN A 32 -12.587 8.454 4.675 1.00 1.63 C ATOM 499 O ASN A 32 -12.941 9.427 5.344 1.00 2.11 O ATOM 500 CB ASN A 32 -13.255 6.840 6.462 1.00 2.65 C ATOM 501 CG ASN A 32 -11.904 7.042 7.151 1.00 3.48 C ATOM 502 OD1 ASN A 32 -10.810 6.700 6.482 1.00 3.97 O flip ATOM 503 ND2 ASN A 32 -11.851 7.492 8.297 1.00 4.04 N flip ATOM 0 H ASN A 32 -11.719 6.090 3.860 1.00 1.44 H new ATOM 0 HA ASN A 32 -14.243 7.171 4.528 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -13.987 7.505 6.922 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -13.593 5.820 6.644 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -12.710 7.746 8.785 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -10.948 7.611 8.757 1.00 4.04 H new ATOM 510 N MET A 33 -11.677 8.574 3.715 1.00 1.33 N ATOM 511 CA MET A 33 -10.981 9.858 3.568 1.00 1.71 C ATOM 512 C MET A 33 -10.192 9.930 2.277 1.00 1.41 C ATOM 513 O MET A 33 -9.256 9.174 2.091 1.00 1.51 O ATOM 514 CB MET A 33 -10.047 10.085 4.772 1.00 2.55 C ATOM 515 CG MET A 33 -9.427 11.477 4.838 1.00 3.32 C ATOM 516 SD MET A 33 -7.987 11.669 3.770 1.00 4.25 S ATOM 517 CE MET A 33 -7.585 13.391 4.053 1.00 5.24 C ATOM 0 H MET A 33 -11.409 7.843 3.056 1.00 1.33 H new ATOM 0 HA MET A 33 -11.736 10.644 3.534 1.00 1.71 H new ATOM 0 HB2 MET A 33 -10.608 9.907 5.689 1.00 2.55 H new ATOM 0 HB3 MET A 33 -9.247 9.346 4.739 1.00 2.55 H new ATOM 0 HG2 MET A 33 -10.179 12.215 4.559 1.00 3.32 H new ATOM 0 HG3 MET A 33 -9.138 11.690 5.867 1.00 3.32 H new ATOM 0 HE1 MET A 33 -6.712 13.663 3.460 1.00 5.24 H new ATOM 0 HE2 MET A 33 -8.430 14.015 3.762 1.00 5.24 H new ATOM 0 HE3 MET A 33 -7.368 13.545 5.110 1.00 5.24 H new ATOM 527 N PRO A 34 -10.549 10.866 1.383 1.00 1.34 N ATOM 528 CA PRO A 34 -9.866 11.041 0.094 1.00 1.43 C ATOM 529 C PRO A 34 -8.394 11.430 0.255 1.00 1.29 C ATOM 530 O PRO A 34 -8.025 12.604 0.146 1.00 1.91 O ATOM 531 CB PRO A 34 -10.652 12.169 -0.587 1.00 1.79 C ATOM 532 CG PRO A 34 -11.351 12.876 0.524 1.00 1.69 C ATOM 533 CD PRO A 34 -11.646 11.830 1.558 1.00 1.49 C ATOM 0 HA PRO A 34 -9.849 10.114 -0.480 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -9.987 12.843 -1.128 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -11.363 11.773 -1.312 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -10.726 13.668 0.937 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -12.269 13.346 0.171 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -11.657 12.250 2.564 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -12.619 11.367 1.396 1.00 1.49 H new ATOM 541 N VAL A 35 -7.574 10.434 0.548 1.00 0.78 N ATOM 542 CA VAL A 35 -6.142 10.614 0.670 1.00 0.60 C ATOM 543 C VAL A 35 -5.526 10.709 -0.725 1.00 0.73 C ATOM 544 O VAL A 35 -6.102 10.210 -1.694 1.00 1.16 O ATOM 545 CB VAL A 35 -5.510 9.444 1.467 1.00 0.70 C ATOM 546 CG1 VAL A 35 -5.554 8.161 0.661 1.00 1.25 C ATOM 547 CG2 VAL A 35 -4.085 9.770 1.886 1.00 1.38 C ATOM 0 H VAL A 35 -7.887 9.476 0.708 1.00 0.78 H new ATOM 0 HA VAL A 35 -5.941 11.536 1.215 1.00 0.60 H new ATOM 0 HB VAL A 35 -6.099 9.300 2.373 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -5.105 7.353 1.239 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -6.590 7.911 0.431 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -4.998 8.295 -0.267 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -3.668 8.931 2.443 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -3.478 9.954 0.999 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -4.086 10.659 2.516 1.00 1.38 H new ATOM 557 N ILE A 36 -4.379 11.359 -0.845 1.00 0.73 N ATOM 558 CA ILE A 36 -3.777 11.563 -2.151 1.00 0.96 C ATOM 559 C ILE A 36 -2.694 10.519 -2.409 1.00 0.82 C ATOM 560 O ILE A 36 -1.515 10.745 -2.128 1.00 0.79 O ATOM 561 CB ILE A 36 -3.187 12.994 -2.320 1.00 1.32 C ATOM 562 CG1 ILE A 36 -4.271 14.069 -2.148 1.00 1.56 C ATOM 563 CG2 ILE A 36 -2.518 13.151 -3.683 1.00 1.57 C ATOM 564 CD1 ILE A 36 -4.634 14.366 -0.706 1.00 2.20 C ATOM 0 H ILE A 36 -3.852 11.750 -0.064 1.00 0.73 H new ATOM 0 HA ILE A 36 -4.574 11.451 -2.886 1.00 0.96 H new ATOM 0 HB ILE A 36 -2.438 13.129 -1.540 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -3.931 14.990 -2.622 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -5.169 13.751 -2.678 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -2.114 14.159 -3.776 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -1.710 12.426 -3.777 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -3.252 12.980 -4.470 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -5.406 15.135 -0.676 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -5.007 13.459 -0.231 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -3.750 14.717 -0.173 1.00 2.20 H new ATOM 576 N ALA A 37 -3.119 9.347 -2.881 1.00 0.82 N ATOM 577 CA ALA A 37 -2.204 8.275 -3.283 1.00 0.81 C ATOM 578 C ALA A 37 -1.056 8.787 -4.147 1.00 0.90 C ATOM 579 O ALA A 37 0.085 8.361 -3.973 1.00 0.79 O ATOM 580 CB ALA A 37 -2.970 7.182 -4.015 1.00 1.04 C ATOM 0 H ALA A 37 -4.105 9.113 -2.996 1.00 0.82 H new ATOM 0 HA ALA A 37 -1.763 7.865 -2.374 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -2.281 6.390 -4.310 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -3.736 6.771 -3.357 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -3.442 7.601 -4.903 1.00 1.04 H new ATOM 586 N GLU A 38 -1.358 9.699 -5.069 1.00 1.18 N ATOM 587 CA GLU A 38 -0.335 10.297 -5.923 1.00 1.35 C ATOM 588 C GLU A 38 0.793 10.898 -5.090 1.00 1.26 C ATOM 589 O GLU A 38 1.968 10.710 -5.393 1.00 1.29 O ATOM 590 CB GLU A 38 -0.930 11.390 -6.815 1.00 1.71 C ATOM 591 CG GLU A 38 -1.904 10.884 -7.864 1.00 2.03 C ATOM 592 CD GLU A 38 -2.404 11.998 -8.762 1.00 2.46 C ATOM 593 OE1 GLU A 38 -1.727 12.309 -9.760 1.00 2.71 O ATOM 594 OE2 GLU A 38 -3.476 12.574 -8.467 1.00 2.74 O ATOM 0 H GLU A 38 -2.303 10.040 -5.243 1.00 1.18 H new ATOM 0 HA GLU A 38 0.064 9.499 -6.549 1.00 1.35 H new ATOM 0 HB2 GLU A 38 -1.440 12.118 -6.185 1.00 1.71 H new ATOM 0 HB3 GLU A 38 -0.117 11.916 -7.316 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -1.418 10.120 -8.471 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -2.752 10.408 -7.371 1.00 2.03 H new ATOM 601 N ALA A 39 0.431 11.589 -4.025 1.00 1.23 N ATOM 602 CA ALA A 39 1.411 12.302 -3.221 1.00 1.29 C ATOM 603 C ALA A 39 2.095 11.375 -2.240 1.00 1.09 C ATOM 604 O ALA A 39 3.251 11.592 -1.895 1.00 1.19 O ATOM 605 CB ALA A 39 0.778 13.479 -2.499 1.00 1.45 C ATOM 0 H ALA A 39 -0.531 11.673 -3.696 1.00 1.23 H new ATOM 0 HA ALA A 39 2.170 12.692 -3.899 1.00 1.29 H new ATOM 0 HB1 ALA A 39 1.535 13.992 -1.906 1.00 1.45 H new ATOM 0 HB2 ALA A 39 0.358 14.171 -3.229 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -0.014 13.120 -1.843 1.00 1.45 H new ATOM 611 N VAL A 40 1.410 10.336 -1.778 1.00 0.85 N ATOM 612 CA VAL A 40 2.077 9.328 -0.980 1.00 0.71 C ATOM 613 C VAL A 40 3.084 8.590 -1.851 1.00 0.63 C ATOM 614 O VAL A 40 4.161 8.213 -1.396 1.00 0.65 O ATOM 615 CB VAL A 40 1.088 8.339 -0.360 1.00 0.58 C ATOM 616 CG1 VAL A 40 1.807 7.450 0.646 1.00 1.14 C ATOM 617 CG2 VAL A 40 -0.057 9.097 0.299 1.00 0.98 C ATOM 0 H VAL A 40 0.416 10.175 -1.940 1.00 0.85 H new ATOM 0 HA VAL A 40 2.588 9.827 -0.157 1.00 0.71 H new ATOM 0 HB VAL A 40 0.672 7.703 -1.141 1.00 0.58 H new ATOM 0 HG11 VAL A 40 1.097 6.748 1.084 1.00 1.14 H new ATOM 0 HG12 VAL A 40 2.600 6.897 0.142 1.00 1.14 H new ATOM 0 HG13 VAL A 40 2.239 8.067 1.433 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -0.758 8.387 0.739 1.00 0.98 H new ATOM 0 HG22 VAL A 40 0.339 9.747 1.079 1.00 0.98 H new ATOM 0 HG23 VAL A 40 -0.572 9.700 -0.449 1.00 0.98 H new ATOM 627 N GLU A 41 2.726 8.415 -3.125 1.00 0.67 N ATOM 628 CA GLU A 41 3.656 7.906 -4.121 1.00 0.70 C ATOM 629 C GLU A 41 4.846 8.852 -4.234 1.00 0.78 C ATOM 630 O GLU A 41 5.986 8.411 -4.381 1.00 0.72 O ATOM 631 CB GLU A 41 2.972 7.752 -5.487 1.00 0.88 C ATOM 632 CG GLU A 41 3.926 7.334 -6.600 1.00 1.01 C ATOM 633 CD GLU A 41 3.268 7.269 -7.968 1.00 1.29 C ATOM 634 OE1 GLU A 41 2.951 8.333 -8.534 1.00 1.75 O ATOM 635 OE2 GLU A 41 3.085 6.150 -8.492 1.00 1.41 O ATOM 0 H GLU A 41 1.795 8.621 -3.487 1.00 0.67 H new ATOM 0 HA GLU A 41 4.000 6.921 -3.805 1.00 0.70 H new ATOM 0 HB2 GLU A 41 2.176 7.012 -5.405 1.00 0.88 H new ATOM 0 HB3 GLU A 41 2.502 8.697 -5.758 1.00 0.88 H new ATOM 0 HG2 GLU A 41 4.758 8.038 -6.638 1.00 1.01 H new ATOM 0 HG3 GLU A 41 4.346 6.357 -6.360 1.00 1.01 H new ATOM 642 N ARG A 42 4.577 10.161 -4.175 1.00 1.04 N ATOM 643 CA ARG A 42 5.634 11.165 -4.160 1.00 1.20 C ATOM 644 C ARG A 42 6.626 10.945 -3.018 1.00 1.08 C ATOM 645 O ARG A 42 7.828 11.161 -3.180 1.00 1.12 O ATOM 646 CB ARG A 42 5.049 12.578 -4.063 1.00 1.56 C ATOM 647 CG ARG A 42 4.847 13.250 -5.414 1.00 1.84 C ATOM 648 CD ARG A 42 4.115 12.339 -6.384 1.00 1.95 C ATOM 649 NE ARG A 42 3.799 13.004 -7.644 1.00 1.93 N ATOM 650 CZ ARG A 42 2.993 12.491 -8.576 1.00 2.25 C ATOM 651 NH1 ARG A 42 2.452 11.289 -8.409 1.00 2.86 N ATOM 652 NH2 ARG A 42 2.731 13.180 -9.678 1.00 2.43 N ATOM 0 H ARG A 42 3.633 10.545 -4.137 1.00 1.04 H new ATOM 0 HA ARG A 42 6.173 11.060 -5.102 1.00 1.20 H new ATOM 0 HB2 ARG A 42 4.092 12.531 -3.544 1.00 1.56 H new ATOM 0 HB3 ARG A 42 5.711 13.195 -3.455 1.00 1.56 H new ATOM 0 HG2 ARG A 42 4.281 14.172 -5.282 1.00 1.84 H new ATOM 0 HG3 ARG A 42 5.815 13.527 -5.832 1.00 1.84 H new ATOM 0 HD2 ARG A 42 4.727 11.460 -6.584 1.00 1.95 H new ATOM 0 HD3 ARG A 42 3.193 11.987 -5.921 1.00 1.95 H new ATOM 0 HE ARG A 42 4.219 13.916 -7.823 1.00 1.93 H new ATOM 0 HH11 ARG A 42 2.652 10.753 -7.565 1.00 2.86 H new ATOM 0 HH12 ARG A 42 1.837 10.903 -9.125 1.00 2.86 H new ATOM 0 HH21 ARG A 42 3.145 14.102 -9.814 1.00 2.43 H new ATOM 0 HH22 ARG A 42 2.115 12.788 -10.390 1.00 2.43 H new ATOM 666 N GLU A 43 6.123 10.492 -1.875 1.00 1.02 N ATOM 667 CA GLU A 43 6.932 10.392 -0.662 1.00 1.15 C ATOM 668 C GLU A 43 7.612 9.029 -0.529 1.00 1.03 C ATOM 669 O GLU A 43 8.429 8.824 0.370 1.00 1.43 O ATOM 670 CB GLU A 43 6.061 10.633 0.571 1.00 1.38 C ATOM 671 CG GLU A 43 5.217 11.892 0.489 1.00 1.70 C ATOM 672 CD GLU A 43 4.437 12.156 1.759 1.00 2.14 C ATOM 673 OE1 GLU A 43 3.566 11.336 2.116 1.00 2.63 O ATOM 674 OE2 GLU A 43 4.698 13.189 2.412 1.00 2.40 O ATOM 0 H GLU A 43 5.156 10.187 -1.761 1.00 1.02 H new ATOM 0 HA GLU A 43 7.709 11.153 -0.735 1.00 1.15 H new ATOM 0 HB2 GLU A 43 5.404 9.775 0.713 1.00 1.38 H new ATOM 0 HB3 GLU A 43 6.702 10.693 1.451 1.00 1.38 H new ATOM 0 HG2 GLU A 43 5.863 12.745 0.280 1.00 1.70 H new ATOM 0 HG3 GLU A 43 4.523 11.806 -0.347 1.00 1.70 H new ATOM 681 N GLN A 44 7.293 8.107 -1.421 1.00 0.74 N ATOM 682 CA GLN A 44 7.801 6.746 -1.305 1.00 0.80 C ATOM 683 C GLN A 44 8.800 6.437 -2.417 1.00 0.65 C ATOM 684 O GLN A 44 8.656 6.917 -3.545 1.00 0.70 O ATOM 685 CB GLN A 44 6.646 5.731 -1.282 1.00 0.97 C ATOM 686 CG GLN A 44 5.743 5.748 -2.509 1.00 1.65 C ATOM 687 CD GLN A 44 6.236 4.851 -3.626 1.00 2.74 C ATOM 688 OE1 GLN A 44 6.855 3.823 -3.382 1.00 3.44 O ATOM 689 NE2 GLN A 44 5.959 5.234 -4.859 1.00 3.29 N ATOM 0 H GLN A 44 6.690 8.271 -2.227 1.00 0.74 H new ATOM 0 HA GLN A 44 8.333 6.661 -0.357 1.00 0.80 H new ATOM 0 HB2 GLN A 44 7.065 4.731 -1.173 1.00 0.97 H new ATOM 0 HB3 GLN A 44 6.036 5.919 -0.399 1.00 0.97 H new ATOM 0 HG2 GLN A 44 4.740 5.437 -2.218 1.00 1.65 H new ATOM 0 HG3 GLN A 44 5.665 6.770 -2.880 1.00 1.65 H new ATOM 0 HE21 GLN A 44 5.441 6.098 -5.021 1.00 3.29 H new ATOM 0 HE22 GLN A 44 6.263 4.666 -5.650 1.00 3.29 H new ATOM 698 N PRO A 45 9.846 5.653 -2.095 1.00 0.69 N ATOM 699 CA PRO A 45 10.879 5.269 -3.059 1.00 0.75 C ATOM 700 C PRO A 45 10.292 4.599 -4.293 1.00 0.63 C ATOM 701 O PRO A 45 9.489 3.673 -4.188 1.00 0.61 O ATOM 702 CB PRO A 45 11.755 4.282 -2.284 1.00 0.96 C ATOM 703 CG PRO A 45 11.523 4.612 -0.852 1.00 1.08 C ATOM 704 CD PRO A 45 10.100 5.085 -0.761 1.00 0.87 C ATOM 0 HA PRO A 45 11.425 6.135 -3.432 1.00 0.75 H new ATOM 0 HB2 PRO A 45 11.478 3.251 -2.502 1.00 0.96 H new ATOM 0 HB3 PRO A 45 12.806 4.392 -2.550 1.00 0.96 H new ATOM 0 HG2 PRO A 45 11.685 3.739 -0.219 1.00 1.08 H new ATOM 0 HG3 PRO A 45 12.213 5.384 -0.513 1.00 1.08 H new ATOM 0 HD2 PRO A 45 9.417 4.266 -0.536 1.00 0.87 H new ATOM 0 HD3 PRO A 45 9.973 5.830 0.024 1.00 0.87 H new ATOM 712 N GLU A 46 10.735 5.045 -5.461 1.00 0.63 N ATOM 713 CA GLU A 46 10.205 4.559 -6.730 1.00 0.62 C ATOM 714 C GLU A 46 10.456 3.065 -6.885 1.00 0.52 C ATOM 715 O GLU A 46 9.762 2.379 -7.640 1.00 0.54 O ATOM 716 CB GLU A 46 10.842 5.317 -7.894 1.00 0.73 C ATOM 717 CG GLU A 46 10.382 4.834 -9.256 1.00 0.80 C ATOM 718 CD GLU A 46 11.038 5.589 -10.388 1.00 1.16 C ATOM 719 OE1 GLU A 46 10.784 6.806 -10.520 1.00 1.64 O ATOM 720 OE2 GLU A 46 11.806 4.973 -11.152 1.00 1.48 O ATOM 0 H GLU A 46 11.467 5.749 -5.557 1.00 0.63 H new ATOM 0 HA GLU A 46 9.129 4.732 -6.737 1.00 0.62 H new ATOM 0 HB2 GLU A 46 10.610 6.378 -7.796 1.00 0.73 H new ATOM 0 HB3 GLU A 46 11.926 5.220 -7.830 1.00 0.73 H new ATOM 0 HG2 GLU A 46 10.604 3.771 -9.355 1.00 0.80 H new ATOM 0 HG3 GLU A 46 9.300 4.942 -9.330 1.00 0.80 H new ATOM 727 N HIS A 47 11.454 2.565 -6.169 1.00 0.48 N ATOM 728 CA HIS A 47 11.779 1.149 -6.202 1.00 0.47 C ATOM 729 C HIS A 47 10.567 0.307 -5.791 1.00 0.35 C ATOM 730 O HIS A 47 10.416 -0.831 -6.232 1.00 0.43 O ATOM 731 CB HIS A 47 12.975 0.853 -5.292 1.00 0.56 C ATOM 732 CG HIS A 47 13.671 -0.433 -5.618 1.00 0.71 C ATOM 733 ND1 HIS A 47 14.924 -0.479 -6.190 1.00 1.18 N ATOM 734 CD2 HIS A 47 13.295 -1.720 -5.437 1.00 0.71 C ATOM 735 CE1 HIS A 47 15.286 -1.737 -6.350 1.00 1.22 C ATOM 736 NE2 HIS A 47 14.318 -2.508 -5.900 1.00 0.95 N ATOM 0 H HIS A 47 12.052 3.121 -5.558 1.00 0.48 H new ATOM 0 HA HIS A 47 12.049 0.882 -7.224 1.00 0.47 H new ATOM 0 HB2 HIS A 47 13.690 1.673 -5.367 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.634 0.820 -4.257 1.00 0.56 H new ATOM 0 HD2 HIS A 47 12.365 -2.062 -5.009 1.00 0.71 H new ATOM 0 HE1 HIS A 47 16.218 -2.077 -6.777 1.00 1.22 H new ATOM 0 HE2 HIS A 47 14.327 -3.528 -5.896 1.00 0.95 H new ATOM 745 N LEU A 48 9.698 0.875 -4.958 1.00 0.25 N ATOM 746 CA LEU A 48 8.447 0.215 -4.600 1.00 0.21 C ATOM 747 C LEU A 48 7.261 0.931 -5.227 1.00 0.27 C ATOM 748 O LEU A 48 6.171 0.861 -4.694 1.00 0.31 O ATOM 749 CB LEU A 48 8.196 0.187 -3.086 1.00 0.26 C ATOM 750 CG LEU A 48 9.066 -0.725 -2.220 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.271 -2.073 -2.892 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.379 -0.042 -1.934 1.00 0.26 C ATOM 0 H LEU A 48 9.837 1.786 -4.521 1.00 0.25 H new ATOM 0 HA LEU A 48 8.544 -0.805 -4.971 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.308 1.205 -2.712 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.156 -0.098 -2.927 1.00 0.26 H new ATOM 0 HG LEU A 48 8.560 -0.913 -1.273 1.00 0.27 H new ATOM 0 HD11 LEU A 48 9.893 -2.705 -2.258 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.305 -2.553 -3.047 1.00 0.28 H new ATOM 0 HD13 LEU A 48 9.763 -1.929 -3.854 1.00 0.28 H new ATOM 0 HD21 LEU A 48 11.000 -0.691 -1.317 1.00 0.26 H new ATOM 0 HD22 LEU A 48 10.893 0.166 -2.872 1.00 0.26 H new ATOM 0 HD23 LEU A 48 10.195 0.893 -1.406 1.00 0.26 H new ATOM 764 N ARG A 49 7.452 1.612 -6.343 1.00 0.31 N ATOM 765 CA ARG A 49 6.340 2.326 -6.965 1.00 0.41 C ATOM 766 C ARG A 49 5.274 1.331 -7.411 1.00 0.41 C ATOM 767 O ARG A 49 4.098 1.457 -7.071 1.00 0.43 O ATOM 768 CB ARG A 49 6.804 3.159 -8.161 1.00 0.54 C ATOM 769 CG ARG A 49 5.721 4.084 -8.687 1.00 1.23 C ATOM 770 CD ARG A 49 6.193 4.884 -9.884 1.00 1.31 C ATOM 771 NE ARG A 49 5.254 5.954 -10.216 1.00 1.89 N ATOM 772 CZ ARG A 49 5.412 6.794 -11.234 1.00 2.35 C ATOM 773 NH1 ARG A 49 6.412 6.625 -12.094 1.00 2.52 N ATOM 774 NH2 ARG A 49 4.559 7.795 -11.404 1.00 3.17 N ATOM 0 H ARG A 49 8.344 1.689 -6.832 1.00 0.31 H new ATOM 0 HA ARG A 49 5.922 3.008 -6.224 1.00 0.41 H new ATOM 0 HB2 ARG A 49 7.672 3.751 -7.871 1.00 0.54 H new ATOM 0 HB3 ARG A 49 7.126 2.492 -8.960 1.00 0.54 H new ATOM 0 HG2 ARG A 49 4.846 3.497 -8.965 1.00 1.23 H new ATOM 0 HG3 ARG A 49 5.409 4.765 -7.895 1.00 1.23 H new ATOM 0 HD2 ARG A 49 7.174 5.311 -9.674 1.00 1.31 H new ATOM 0 HD3 ARG A 49 6.311 4.222 -10.742 1.00 1.31 H new ATOM 0 HE ARG A 49 4.426 6.063 -9.630 1.00 1.89 H new ATOM 0 HH11 ARG A 49 7.062 5.848 -11.974 1.00 2.52 H new ATOM 0 HH12 ARG A 49 6.529 7.272 -12.874 1.00 2.52 H new ATOM 0 HH21 ARG A 49 3.783 7.920 -10.754 1.00 3.17 H new ATOM 0 HH22 ARG A 49 4.679 8.440 -12.185 1.00 3.17 H new ATOM 788 N SER A 50 5.705 0.341 -8.179 1.00 0.42 N ATOM 789 CA SER A 50 4.824 -0.741 -8.593 1.00 0.44 C ATOM 790 C SER A 50 4.291 -1.490 -7.372 1.00 0.37 C ATOM 791 O SER A 50 3.146 -1.900 -7.349 1.00 0.36 O ATOM 792 CB SER A 50 5.554 -1.706 -9.529 1.00 0.48 C ATOM 793 OG SER A 50 4.684 -2.723 -10.001 1.00 1.37 O ATOM 0 H SER A 50 6.660 0.265 -8.528 1.00 0.42 H new ATOM 0 HA SER A 50 3.982 -0.308 -9.134 1.00 0.44 H new ATOM 0 HB2 SER A 50 5.965 -1.155 -10.375 1.00 0.48 H new ATOM 0 HB3 SER A 50 6.395 -2.159 -9.004 1.00 0.48 H new ATOM 0 HG SER A 50 4.622 -3.437 -9.332 1.00 1.37 H new ATOM 799 N TRP A 51 5.140 -1.656 -6.368 1.00 0.33 N ATOM 800 CA TRP A 51 4.771 -2.316 -5.112 1.00 0.28 C ATOM 801 C TRP A 51 3.727 -1.513 -4.338 1.00 0.29 C ATOM 802 O TRP A 51 2.788 -2.086 -3.789 1.00 0.30 O ATOM 803 CB TRP A 51 6.071 -2.535 -4.319 1.00 0.25 C ATOM 804 CG TRP A 51 5.989 -2.678 -2.836 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.835 -1.725 -1.853 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.223 -3.890 -2.173 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.917 -2.319 -0.626 1.00 0.25 N ATOM 808 CE2 TRP A 51 6.157 -3.648 -0.800 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.461 -5.170 -2.631 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.340 -4.646 0.129 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.642 -6.165 -1.722 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.586 -5.909 -0.342 1.00 0.28 C ATOM 0 H TRP A 51 6.109 -1.338 -6.396 1.00 0.33 H new ATOM 0 HA TRP A 51 4.294 -3.277 -5.303 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.551 -3.431 -4.712 1.00 0.25 H new ATOM 0 HB3 TRP A 51 6.735 -1.698 -4.534 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.674 -0.671 -2.026 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.815 -1.846 0.272 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.503 -5.377 -3.690 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 6.292 -4.442 1.188 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 6.832 -7.170 -2.067 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.739 -6.718 0.357 1.00 0.28 H new ATOM 823 N PHE A 52 3.910 -0.202 -4.284 1.00 0.32 N ATOM 824 CA PHE A 52 2.900 0.702 -3.757 1.00 0.34 C ATOM 825 C PHE A 52 1.576 0.430 -4.452 1.00 0.35 C ATOM 826 O PHE A 52 0.555 0.202 -3.801 1.00 0.35 O ATOM 827 CB PHE A 52 3.324 2.159 -3.977 1.00 0.35 C ATOM 828 CG PHE A 52 2.503 3.151 -3.207 1.00 0.37 C ATOM 829 CD1 PHE A 52 1.355 3.699 -3.753 1.00 0.44 C ATOM 830 CD2 PHE A 52 2.883 3.535 -1.932 1.00 0.38 C ATOM 831 CE1 PHE A 52 0.600 4.611 -3.041 1.00 0.47 C ATOM 832 CE2 PHE A 52 2.135 4.444 -1.216 1.00 0.41 C ATOM 833 CZ PHE A 52 0.991 4.981 -1.771 1.00 0.44 C ATOM 0 H PHE A 52 4.760 0.263 -4.603 1.00 0.32 H new ATOM 0 HA PHE A 52 2.789 0.535 -2.686 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.371 2.270 -3.694 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.255 2.391 -5.040 1.00 0.35 H new ATOM 0 HD1 PHE A 52 1.046 3.410 -4.747 1.00 0.44 H new ATOM 0 HD2 PHE A 52 3.777 3.117 -1.493 1.00 0.38 H new ATOM 0 HE1 PHE A 52 -0.293 5.033 -3.477 1.00 0.47 H new ATOM 0 HE2 PHE A 52 2.443 4.736 -0.223 1.00 0.41 H new ATOM 0 HZ PHE A 52 0.402 5.691 -1.210 1.00 0.44 H new ATOM 843 N ARG A 53 1.616 0.432 -5.781 1.00 0.38 N ATOM 844 CA ARG A 53 0.464 0.071 -6.594 1.00 0.40 C ATOM 845 C ARG A 53 -0.087 -1.280 -6.189 1.00 0.34 C ATOM 846 O ARG A 53 -1.268 -1.412 -5.916 1.00 0.31 O ATOM 847 CB ARG A 53 0.845 -0.019 -8.063 1.00 0.46 C ATOM 848 CG ARG A 53 0.199 1.037 -8.939 1.00 0.86 C ATOM 849 CD ARG A 53 0.638 0.891 -10.382 1.00 1.50 C ATOM 850 NE ARG A 53 0.029 1.897 -11.243 1.00 2.07 N ATOM 851 CZ ARG A 53 0.410 2.130 -12.495 1.00 2.80 C ATOM 852 NH1 ARG A 53 1.401 1.429 -13.032 1.00 3.09 N ATOM 853 NH2 ARG A 53 -0.205 3.062 -13.208 1.00 3.68 N ATOM 0 H ARG A 53 2.444 0.683 -6.321 1.00 0.38 H new ATOM 0 HA ARG A 53 -0.285 0.848 -6.439 1.00 0.40 H new ATOM 0 HB2 ARG A 53 1.928 0.065 -8.152 1.00 0.46 H new ATOM 0 HB3 ARG A 53 0.570 -1.005 -8.438 1.00 0.46 H new ATOM 0 HG2 ARG A 53 -0.886 0.953 -8.875 1.00 0.86 H new ATOM 0 HG3 ARG A 53 0.464 2.029 -8.574 1.00 0.86 H new ATOM 0 HD2 ARG A 53 1.723 0.973 -10.441 1.00 1.50 H new ATOM 0 HD3 ARG A 53 0.373 -0.103 -10.743 1.00 1.50 H new ATOM 0 HE ARG A 53 -0.735 2.455 -10.862 1.00 2.07 H new ATOM 0 HH11 ARG A 53 1.872 0.709 -12.484 1.00 3.09 H new ATOM 0 HH12 ARG A 53 1.691 1.610 -13.993 1.00 3.09 H new ATOM 0 HH21 ARG A 53 -0.968 3.598 -12.796 1.00 3.68 H new ATOM 0 HH22 ARG A 53 0.085 3.243 -14.169 1.00 3.68 H new ATOM 867 N GLU A 54 0.787 -2.276 -6.151 1.00 0.33 N ATOM 868 CA GLU A 54 0.369 -3.652 -5.959 1.00 0.31 C ATOM 869 C GLU A 54 -0.235 -3.864 -4.574 1.00 0.28 C ATOM 870 O GLU A 54 -1.137 -4.683 -4.396 1.00 0.28 O ATOM 871 CB GLU A 54 1.534 -4.617 -6.208 1.00 0.39 C ATOM 872 CG GLU A 54 2.003 -4.615 -7.656 1.00 1.11 C ATOM 873 CD GLU A 54 3.155 -5.564 -7.922 1.00 1.27 C ATOM 874 OE1 GLU A 54 2.919 -6.790 -7.971 1.00 1.64 O ATOM 875 OE2 GLU A 54 4.293 -5.086 -8.119 1.00 1.70 O ATOM 0 H GLU A 54 1.795 -2.153 -6.251 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.410 -3.867 -6.691 1.00 0.31 H new ATOM 0 HB2 GLU A 54 2.368 -4.347 -5.560 1.00 0.39 H new ATOM 0 HB3 GLU A 54 1.229 -5.626 -5.931 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.166 -4.883 -8.301 1.00 1.11 H new ATOM 0 HG3 GLU A 54 2.305 -3.604 -7.930 1.00 1.11 H new ATOM 882 N ARG A 55 0.244 -3.109 -3.602 1.00 0.29 N ATOM 883 CA ARG A 55 -0.343 -3.130 -2.274 1.00 0.31 C ATOM 884 C ARG A 55 -1.708 -2.455 -2.307 1.00 0.28 C ATOM 885 O ARG A 55 -2.663 -2.934 -1.692 1.00 0.28 O ATOM 886 CB ARG A 55 0.582 -2.450 -1.268 1.00 0.42 C ATOM 887 CG ARG A 55 1.178 -3.410 -0.256 1.00 0.95 C ATOM 888 CD ARG A 55 1.897 -4.567 -0.931 1.00 1.13 C ATOM 889 NE ARG A 55 2.413 -5.524 0.042 1.00 1.01 N ATOM 890 CZ ARG A 55 2.610 -6.817 -0.211 1.00 1.16 C ATOM 891 NH1 ARG A 55 2.317 -7.322 -1.403 1.00 1.83 N ATOM 892 NH2 ARG A 55 3.102 -7.608 0.732 1.00 1.56 N ATOM 0 H ARG A 55 1.036 -2.475 -3.706 1.00 0.29 H new ATOM 0 HA ARG A 55 -0.474 -4.165 -1.957 1.00 0.31 H new ATOM 0 HB2 ARG A 55 1.389 -1.953 -1.806 1.00 0.42 H new ATOM 0 HB3 ARG A 55 0.026 -1.675 -0.740 1.00 0.42 H new ATOM 0 HG2 ARG A 55 1.876 -2.874 0.387 1.00 0.95 H new ATOM 0 HG3 ARG A 55 0.387 -3.798 0.386 1.00 0.95 H new ATOM 0 HD2 ARG A 55 1.212 -5.073 -1.611 1.00 1.13 H new ATOM 0 HD3 ARG A 55 2.719 -4.182 -1.534 1.00 1.13 H new ATOM 0 HE ARG A 55 2.637 -5.181 0.976 1.00 1.01 H new ATOM 0 HH11 ARG A 55 1.938 -6.719 -2.133 1.00 1.83 H new ATOM 0 HH12 ARG A 55 2.471 -8.313 -1.589 1.00 1.83 H new ATOM 0 HH21 ARG A 55 3.329 -7.227 1.650 1.00 1.56 H new ATOM 0 HH22 ARG A 55 3.253 -8.598 0.539 1.00 1.56 H new ATOM 906 N LEU A 56 -1.801 -1.351 -3.046 1.00 0.29 N ATOM 907 CA LEU A 56 -3.086 -0.707 -3.293 1.00 0.28 C ATOM 908 C LEU A 56 -4.021 -1.692 -3.986 1.00 0.26 C ATOM 909 O LEU A 56 -5.211 -1.733 -3.705 1.00 0.29 O ATOM 910 CB LEU A 56 -2.927 0.539 -4.174 1.00 0.31 C ATOM 911 CG LEU A 56 -2.069 1.667 -3.600 1.00 0.33 C ATOM 912 CD1 LEU A 56 -1.957 2.792 -4.613 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.665 2.188 -2.302 1.00 0.34 C ATOM 0 H LEU A 56 -1.004 -0.887 -3.482 1.00 0.29 H new ATOM 0 HA LEU A 56 -3.501 -0.399 -2.333 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.496 0.232 -5.127 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -3.919 0.937 -4.386 1.00 0.31 H new ATOM 0 HG LEU A 56 -1.074 1.276 -3.386 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.345 3.594 -4.200 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.494 2.415 -5.525 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -2.951 3.176 -4.842 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -2.039 2.990 -1.910 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.669 2.570 -2.490 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.715 1.378 -1.574 1.00 0.34 H new ATOM 925 N ILE A 57 -3.448 -2.495 -4.878 1.00 0.25 N ATOM 926 CA ILE A 57 -4.171 -3.503 -5.619 1.00 0.26 C ATOM 927 C ILE A 57 -4.845 -4.512 -4.686 1.00 0.27 C ATOM 928 O ILE A 57 -6.059 -4.707 -4.750 1.00 0.32 O ATOM 929 CB ILE A 57 -3.202 -4.217 -6.579 1.00 0.28 C ATOM 930 CG1 ILE A 57 -2.796 -3.269 -7.709 1.00 0.39 C ATOM 931 CG2 ILE A 57 -3.800 -5.489 -7.136 1.00 0.34 C ATOM 932 CD1 ILE A 57 -3.952 -2.820 -8.580 1.00 0.99 C ATOM 0 H ILE A 57 -2.454 -2.457 -5.104 1.00 0.25 H new ATOM 0 HA ILE A 57 -4.961 -3.016 -6.191 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.314 -4.500 -6.014 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -2.316 -2.390 -7.278 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -2.053 -3.763 -8.335 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -3.085 -5.963 -7.809 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -4.034 -6.170 -6.318 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.712 -5.253 -7.684 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -3.583 -2.151 -9.357 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -4.419 -3.690 -9.042 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -4.686 -2.296 -7.968 1.00 0.99 H new ATOM 944 N ALA A 58 -4.057 -5.124 -3.808 1.00 0.28 N ATOM 945 CA ALA A 58 -4.573 -6.127 -2.879 1.00 0.34 C ATOM 946 C ALA A 58 -5.579 -5.517 -1.903 1.00 0.40 C ATOM 947 O ALA A 58 -6.588 -6.136 -1.559 1.00 0.48 O ATOM 948 CB ALA A 58 -3.424 -6.774 -2.120 1.00 0.40 C ATOM 0 H ALA A 58 -3.057 -4.944 -3.719 1.00 0.28 H new ATOM 0 HA ALA A 58 -5.093 -6.890 -3.458 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -3.818 -7.520 -1.430 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -2.747 -7.255 -2.826 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -2.883 -6.012 -1.560 1.00 0.40 H new ATOM 954 N HIS A 59 -5.315 -4.290 -1.479 1.00 0.40 N ATOM 955 CA HIS A 59 -6.180 -3.607 -0.530 1.00 0.50 C ATOM 956 C HIS A 59 -7.436 -3.095 -1.222 1.00 0.55 C ATOM 957 O HIS A 59 -8.471 -2.927 -0.592 1.00 0.65 O ATOM 958 CB HIS A 59 -5.435 -2.478 0.189 1.00 0.55 C ATOM 959 CG HIS A 59 -4.328 -2.973 1.073 1.00 0.64 C ATOM 960 ND1 HIS A 59 -3.067 -2.520 1.252 1.00 0.90 N flip ATOM 961 CD2 HIS A 59 -4.452 -4.075 1.891 1.00 0.73 C flip ATOM 962 CE1 HIS A 59 -2.459 -3.347 2.164 1.00 0.95 C flip ATOM 963 NE2 HIS A 59 -3.320 -4.275 2.535 1.00 0.82 N flip ATOM 0 H HIS A 59 -4.506 -3.746 -1.779 1.00 0.40 H new ATOM 0 HA HIS A 59 -6.485 -4.326 0.230 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -5.022 -1.794 -0.552 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -6.144 -1.908 0.789 1.00 0.55 H new ATOM 0 HD2 HIS A 59 -5.340 -4.681 1.989 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -1.443 -3.253 2.519 1.00 0.95 H new ATOM 0 HE2 HIS A 59 -3.140 -5.021 3.207 1.00 0.82 H new ATOM 972 N ARG A 60 -7.339 -2.841 -2.518 1.00 0.52 N ATOM 973 CA ARG A 60 -8.512 -2.538 -3.328 1.00 0.64 C ATOM 974 C ARG A 60 -9.343 -3.808 -3.481 1.00 0.65 C ATOM 975 O ARG A 60 -10.572 -3.765 -3.519 1.00 0.78 O ATOM 976 CB ARG A 60 -8.079 -1.980 -4.695 1.00 0.73 C ATOM 977 CG ARG A 60 -9.215 -1.457 -5.567 1.00 1.22 C ATOM 978 CD ARG A 60 -9.879 -2.567 -6.371 1.00 1.44 C ATOM 979 NE ARG A 60 -8.928 -3.247 -7.253 1.00 1.87 N ATOM 980 CZ ARG A 60 -9.229 -4.311 -7.997 1.00 2.56 C ATOM 981 NH1 ARG A 60 -10.470 -4.784 -8.014 1.00 2.86 N ATOM 982 NH2 ARG A 60 -8.293 -4.885 -8.747 1.00 3.46 N ATOM 0 H ARG A 60 -6.459 -2.838 -3.033 1.00 0.52 H new ATOM 0 HA ARG A 60 -9.121 -1.776 -2.841 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -7.365 -1.172 -4.531 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -7.554 -2.764 -5.241 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -9.960 -0.971 -4.937 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -8.829 -0.698 -6.248 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -10.324 -3.292 -5.690 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -10.691 -2.148 -6.966 1.00 1.44 H new ATOM 0 HE ARG A 60 -7.976 -2.884 -7.301 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -11.195 -4.333 -7.457 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -10.698 -5.598 -8.584 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -7.344 -4.511 -8.753 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -8.524 -5.699 -9.316 1.00 3.46 H new ATOM 996 N LEU A 61 -8.654 -4.942 -3.545 1.00 0.58 N ATOM 997 CA LEU A 61 -9.310 -6.246 -3.558 1.00 0.67 C ATOM 998 C LEU A 61 -9.935 -6.543 -2.199 1.00 0.70 C ATOM 999 O LEU A 61 -10.791 -7.412 -2.079 1.00 0.82 O ATOM 1000 CB LEU A 61 -8.318 -7.343 -3.939 1.00 0.70 C ATOM 1001 CG LEU A 61 -7.799 -7.269 -5.374 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -6.660 -8.248 -5.581 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -8.921 -7.549 -6.362 1.00 1.81 C ATOM 0 H LEU A 61 -7.636 -4.985 -3.589 1.00 0.58 H new ATOM 0 HA LEU A 61 -10.102 -6.223 -4.306 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -7.468 -7.297 -3.258 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -8.795 -8.312 -3.790 1.00 0.70 H new ATOM 0 HG LEU A 61 -7.425 -6.261 -5.550 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -6.304 -8.180 -6.609 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -5.845 -8.008 -4.898 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -7.011 -9.261 -5.385 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -8.533 -7.492 -7.379 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -9.323 -8.546 -6.183 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -9.712 -6.810 -6.234 1.00 1.81 H new ATOM 1015 N ALA A 62 -9.458 -5.858 -1.167 1.00 0.67 N ATOM 1016 CA ALA A 62 -10.148 -5.853 0.123 1.00 0.83 C ATOM 1017 C ALA A 62 -11.307 -4.860 0.111 1.00 0.94 C ATOM 1018 O ALA A 62 -12.405 -5.167 0.577 1.00 1.16 O ATOM 1019 CB ALA A 62 -9.174 -5.521 1.245 1.00 0.89 C ATOM 0 H ALA A 62 -8.603 -5.302 -1.194 1.00 0.67 H new ATOM 0 HA ALA A 62 -10.553 -6.849 0.299 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -9.703 -5.521 2.198 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -8.380 -6.267 1.270 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -8.741 -4.536 1.071 1.00 0.89 H new ATOM 1025 N SER A 63 -11.055 -3.682 -0.448 1.00 0.87 N ATOM 1026 CA SER A 63 -12.032 -2.600 -0.482 1.00 1.05 C ATOM 1027 C SER A 63 -13.277 -2.976 -1.286 1.00 1.16 C ATOM 1028 O SER A 63 -14.346 -2.407 -1.069 1.00 1.33 O ATOM 1029 CB SER A 63 -11.382 -1.335 -1.060 1.00 1.09 C ATOM 1030 OG SER A 63 -12.324 -0.286 -1.213 1.00 1.62 O ATOM 0 H SER A 63 -10.166 -3.450 -0.891 1.00 0.87 H new ATOM 0 HA SER A 63 -12.357 -2.409 0.541 1.00 1.05 H new ATOM 0 HB2 SER A 63 -10.576 -1.008 -0.404 1.00 1.09 H new ATOM 0 HB3 SER A 63 -10.933 -1.565 -2.026 1.00 1.09 H new ATOM 0 HG SER A 63 -12.153 0.188 -2.054 1.00 1.62 H new