USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 401 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 21 THR OG1 : rot 29:sc= 0.325 USER MOD Set 1.2: A 50 TYR OH : rot 157:sc= -1.07! USER MOD Single : A 22 TYR OH : rot -71:sc= 0.696 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot -97:sc= 0.995 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -44:sc= 1.21 USER MOD Single : A 45 GLN :FLIP amide:sc=-0.00417 F(o=-0.95,f=-0.0042) USER MOD Single : A 46 THR OG1 : rot -35:sc= 1.53 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc=-0.00309 X(o=-0.0031,f=-0.0029) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 58 SER OG : rot 116:sc= 1.17 USER MOD Single : A 60 GLN : amide:sc= 0.0379 X(o=0.038,f=0) USER MOD Single : A 62 CYS SG : rot 60:sc= -0.375 USER MOD Single : A 66 LYS NZ :NH3+ 149:sc= -0.211! (180deg=-0.758) USER MOD Single : A 69 LYS NZ :NH3+ -160:sc= -0.0414 (180deg=-0.344) USER MOD ----------------------------------------------------------------- ATOM 176 N THR A 21 6.785 7.118 -3.015 1.00 0.00 N ATOM 177 CA THR A 21 5.758 7.728 -2.245 1.00 0.00 C ATOM 178 C THR A 21 4.442 7.673 -3.016 1.00 0.00 C ATOM 179 O THR A 21 4.431 7.489 -4.243 1.00 0.00 O ATOM 180 CB THR A 21 6.149 9.178 -1.848 1.00 0.00 C ATOM 181 OG1 THR A 21 5.245 9.720 -0.873 1.00 0.00 O ATOM 182 CG2 THR A 21 6.174 10.078 -3.067 1.00 0.00 C ATOM 0 HA THR A 21 5.626 7.177 -1.314 1.00 0.00 H new ATOM 0 HB THR A 21 7.146 9.134 -1.409 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.876 8.993 -0.330 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.450 11.089 -2.767 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.903 9.700 -3.783 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.187 10.093 -3.528 1.00 0.00 H new ATOM 190 N TYR A 22 3.357 7.777 -2.300 1.00 0.00 N ATOM 191 CA TYR A 22 2.035 7.645 -2.857 1.00 0.00 C ATOM 192 C TYR A 22 1.149 8.750 -2.325 1.00 0.00 C ATOM 193 O TYR A 22 1.442 9.332 -1.278 1.00 0.00 O ATOM 194 CB TYR A 22 1.441 6.276 -2.475 1.00 0.00 C ATOM 195 CG TYR A 22 2.209 5.077 -2.997 1.00 0.00 C ATOM 196 CD1 TYR A 22 1.739 4.341 -4.070 1.00 0.00 C ATOM 197 CD2 TYR A 22 3.413 4.697 -2.418 1.00 0.00 C ATOM 198 CE1 TYR A 22 2.448 3.272 -4.554 1.00 0.00 C ATOM 199 CE2 TYR A 22 4.125 3.640 -2.887 1.00 0.00 C ATOM 200 CZ TYR A 22 3.653 2.925 -3.953 1.00 0.00 C ATOM 201 OH TYR A 22 4.383 1.875 -4.433 1.00 0.00 O ATOM 0 H TYR A 22 3.364 7.959 -1.296 1.00 0.00 H new ATOM 0 HA TYR A 22 2.094 7.718 -3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.388 6.210 -1.388 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.418 6.224 -2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.801 4.612 -4.532 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.792 5.255 -1.575 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.074 2.705 -5.394 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.059 3.365 -2.420 1.00 0.00 H new ATOM 0 HH TYR A 22 3.927 1.034 -4.219 1.00 0.00 H new ATOM 211 N ALA A 23 0.085 9.035 -3.030 1.00 0.00 N ATOM 212 CA ALA A 23 -0.850 10.061 -2.623 1.00 0.00 C ATOM 213 C ALA A 23 -2.135 9.416 -2.134 1.00 0.00 C ATOM 214 O ALA A 23 -2.409 8.264 -2.462 1.00 0.00 O ATOM 215 CB ALA A 23 -1.138 11.000 -3.785 1.00 0.00 C ATOM 0 H ALA A 23 -0.161 8.565 -3.902 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.413 10.642 -1.811 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.843 11.768 -3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.211 11.471 -4.110 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.567 10.434 -4.612 1.00 0.00 H new ATOM 221 N LEU A 24 -2.876 10.108 -1.293 1.00 0.00 N ATOM 222 CA LEU A 24 -4.170 9.607 -0.836 1.00 0.00 C ATOM 223 C LEU A 24 -5.157 9.541 -1.993 1.00 0.00 C ATOM 224 O LEU A 24 -4.983 10.231 -3.006 1.00 0.00 O ATOM 225 CB LEU A 24 -4.751 10.441 0.310 1.00 0.00 C ATOM 226 CG LEU A 24 -3.814 10.703 1.479 1.00 0.00 C ATOM 227 CD1 LEU A 24 -4.510 11.463 2.586 1.00 0.00 C ATOM 228 CD2 LEU A 24 -3.180 9.426 1.989 1.00 0.00 C ATOM 0 H LEU A 24 -2.612 11.016 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.001 8.602 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.076 11.400 -0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.640 9.936 0.688 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.005 11.334 1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.812 11.633 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.862 12.421 2.204 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.359 10.883 2.948 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.518 9.657 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.959 8.741 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.606 8.960 1.188 1.00 0.00 H new ATOM 240 N GLN A 25 -6.184 8.705 -1.831 1.00 0.00 N ATOM 241 CA GLN A 25 -7.261 8.493 -2.813 1.00 0.00 C ATOM 242 C GLN A 25 -6.724 7.835 -4.077 1.00 0.00 C ATOM 243 O GLN A 25 -7.378 7.816 -5.120 1.00 0.00 O ATOM 244 CB GLN A 25 -8.009 9.789 -3.151 1.00 0.00 C ATOM 245 CG GLN A 25 -8.576 10.520 -1.948 1.00 0.00 C ATOM 246 CD GLN A 25 -9.551 11.608 -2.344 1.00 0.00 C ATOM 247 OE1 GLN A 25 -10.758 11.365 -2.442 1.00 0.00 O ATOM 248 NE2 GLN A 25 -9.053 12.785 -2.589 1.00 0.00 N ATOM 0 H GLN A 25 -6.297 8.138 -0.991 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.982 7.820 -2.349 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.330 10.458 -3.680 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.824 9.555 -3.836 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.078 9.806 -1.295 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.760 10.958 -1.374 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.050 12.944 -2.496 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.666 13.549 -2.874 1.00 0.00 H new ATOM 257 N GLU A 26 -5.564 7.269 -3.960 1.00 0.00 N ATOM 258 CA GLU A 26 -4.909 6.599 -5.044 1.00 0.00 C ATOM 259 C GLU A 26 -5.214 5.116 -4.945 1.00 0.00 C ATOM 260 O GLU A 26 -5.091 4.532 -3.864 1.00 0.00 O ATOM 261 CB GLU A 26 -3.405 6.851 -4.917 1.00 0.00 C ATOM 262 CG GLU A 26 -2.536 6.247 -5.993 1.00 0.00 C ATOM 263 CD GLU A 26 -2.809 6.815 -7.347 1.00 0.00 C ATOM 264 OE1 GLU A 26 -3.671 6.282 -8.062 1.00 0.00 O ATOM 265 OE2 GLU A 26 -2.150 7.775 -7.734 1.00 0.00 O1- ATOM 0 H GLU A 26 -5.032 7.259 -3.090 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.256 6.967 -6.010 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.238 7.928 -4.906 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.073 6.467 -3.952 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.488 6.410 -5.741 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.694 5.169 -6.018 1.00 0.00 H new ATOM 272 N ASP A 27 -5.669 4.532 -6.024 1.00 0.00 N ATOM 273 CA ASP A 27 -5.919 3.101 -6.058 1.00 0.00 C ATOM 274 C ASP A 27 -4.644 2.418 -6.450 1.00 0.00 C ATOM 275 O ASP A 27 -3.998 2.819 -7.422 1.00 0.00 O ATOM 276 CB ASP A 27 -7.050 2.717 -7.026 1.00 0.00 C ATOM 277 CG ASP A 27 -8.393 3.285 -6.632 1.00 0.00 C ATOM 278 OD1 ASP A 27 -9.033 2.746 -5.710 1.00 0.00 O ATOM 279 OD2 ASP A 27 -8.839 4.280 -7.255 1.00 0.00 O1- ATOM 0 H ASP A 27 -5.876 5.020 -6.895 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.247 2.783 -5.068 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.796 3.065 -8.027 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.123 1.631 -7.075 1.00 0.00 H new ATOM 284 N VAL A 28 -4.254 1.450 -5.683 1.00 0.00 N ATOM 285 CA VAL A 28 -3.002 0.726 -5.863 1.00 0.00 C ATOM 286 C VAL A 28 -3.179 -0.740 -5.501 1.00 0.00 C ATOM 287 O VAL A 28 -4.146 -1.096 -4.833 1.00 0.00 O ATOM 288 CB VAL A 28 -1.887 1.333 -4.961 1.00 0.00 C ATOM 289 CG1 VAL A 28 -1.331 2.600 -5.561 1.00 0.00 C ATOM 290 CG2 VAL A 28 -2.467 1.666 -3.602 1.00 0.00 C ATOM 0 H VAL A 28 -4.801 1.120 -4.888 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.713 0.813 -6.910 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.087 0.598 -4.874 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.555 3.001 -4.909 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.906 2.382 -6.541 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.130 3.334 -5.667 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.689 2.091 -2.968 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.275 2.388 -3.718 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.855 0.758 -3.140 1.00 0.00 H new ATOM 300 N PHE A 29 -2.274 -1.588 -5.955 1.00 0.00 N ATOM 301 CA PHE A 29 -2.307 -2.987 -5.551 1.00 0.00 C ATOM 302 C PHE A 29 -1.464 -3.181 -4.318 1.00 0.00 C ATOM 303 O PHE A 29 -0.392 -2.590 -4.210 1.00 0.00 O ATOM 304 CB PHE A 29 -1.837 -3.939 -6.659 1.00 0.00 C ATOM 305 CG PHE A 29 -2.838 -4.167 -7.739 1.00 0.00 C ATOM 306 CD1 PHE A 29 -3.883 -5.049 -7.542 1.00 0.00 C ATOM 307 CD2 PHE A 29 -2.740 -3.518 -8.942 1.00 0.00 C ATOM 308 CE1 PHE A 29 -4.812 -5.272 -8.532 1.00 0.00 C ATOM 309 CE2 PHE A 29 -3.665 -3.732 -9.937 1.00 0.00 C ATOM 310 CZ PHE A 29 -4.703 -4.612 -9.734 1.00 0.00 C ATOM 0 H PHE A 29 -1.518 -1.341 -6.593 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.347 -3.234 -5.339 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.926 -3.538 -7.103 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.578 -4.899 -6.211 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.972 -5.569 -6.600 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.925 -2.829 -9.111 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.625 -5.963 -8.366 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.577 -3.209 -10.878 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.429 -4.784 -10.515 1.00 0.00 H new ATOM 320 N ILE A 30 -1.955 -3.990 -3.398 1.00 0.00 N ATOM 321 CA ILE A 30 -1.296 -4.271 -2.123 1.00 0.00 C ATOM 322 C ILE A 30 -1.064 -5.737 -1.988 1.00 0.00 C ATOM 323 O ILE A 30 -1.986 -6.538 -2.115 1.00 0.00 O ATOM 324 CB ILE A 30 -2.148 -3.789 -0.876 1.00 0.00 C ATOM 325 CG1 ILE A 30 -2.035 -2.293 -0.633 1.00 0.00 C ATOM 326 CG2 ILE A 30 -1.783 -4.538 0.410 1.00 0.00 C ATOM 327 CD1 ILE A 30 -2.462 -1.442 -1.776 1.00 0.00 C ATOM 0 H ILE A 30 -2.840 -4.483 -3.512 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.355 -3.720 -2.129 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.181 -4.022 -1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.636 -2.034 0.239 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -1.000 -2.056 -0.388 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.396 -4.169 1.232 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.963 -5.604 0.273 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.730 -4.374 0.640 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.346 -0.391 -1.510 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.846 -1.666 -2.647 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.507 -1.644 -2.010 1.00 0.00 H new ATOM 339 N LYS A 31 0.149 -6.086 -1.775 1.00 0.00 N ATOM 340 CA LYS A 31 0.505 -7.437 -1.538 1.00 0.00 C ATOM 341 C LYS A 31 0.321 -7.780 -0.083 1.00 0.00 C ATOM 342 O LYS A 31 0.778 -7.066 0.795 1.00 0.00 O ATOM 343 CB LYS A 31 1.928 -7.701 -1.998 1.00 0.00 C ATOM 344 CG LYS A 31 2.478 -9.032 -1.558 1.00 0.00 C ATOM 345 CD LYS A 31 3.880 -9.244 -2.035 1.00 0.00 C ATOM 346 CE LYS A 31 4.460 -10.476 -1.399 1.00 0.00 C ATOM 347 NZ LYS A 31 5.844 -10.715 -1.843 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.934 -5.435 -1.760 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.154 -8.083 -2.118 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.963 -7.647 -3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.574 -6.909 -1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.452 -9.093 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.841 -9.831 -1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.892 -9.345 -3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.491 -8.376 -1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.438 -10.371 -0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.843 -11.339 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.212 -11.573 -1.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.861 -10.840 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.437 -9.901 -1.583 1.00 0.00 H new ATOM 361 N CYS A 32 -0.391 -8.829 0.166 1.00 0.00 N ATOM 362 CA CYS A 32 -0.567 -9.312 1.499 1.00 0.00 C ATOM 363 C CYS A 32 0.557 -10.297 1.778 1.00 0.00 C ATOM 364 O CYS A 32 1.240 -10.737 0.840 1.00 0.00 O ATOM 365 CB CYS A 32 -1.949 -9.986 1.635 1.00 0.00 C ATOM 366 SG CYS A 32 -2.386 -10.539 3.302 1.00 0.00 S ATOM 0 H CYS A 32 -0.869 -9.378 -0.549 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.531 -8.497 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.711 -9.286 1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.982 -10.846 0.966 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.115 -11.805 3.424 1.00 0.00 H new ATOM 372 N ASN A 33 0.741 -10.663 3.036 1.00 0.00 N ATOM 373 CA ASN A 33 1.775 -11.641 3.440 1.00 0.00 C ATOM 374 C ASN A 33 1.494 -12.995 2.777 1.00 0.00 C ATOM 375 O ASN A 33 2.375 -13.830 2.604 1.00 0.00 O ATOM 376 CB ASN A 33 1.764 -11.805 4.956 1.00 0.00 C ATOM 377 CG ASN A 33 2.890 -12.690 5.475 1.00 0.00 C ATOM 378 OD1 ASN A 33 3.976 -12.742 4.893 1.00 0.00 O ATOM 379 ND2 ASN A 33 2.642 -13.391 6.553 1.00 0.00 N ATOM 0 H ASN A 33 0.188 -10.301 3.813 1.00 0.00 H new ATOM 0 HA ASN A 33 2.753 -11.279 3.122 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.840 -10.822 5.421 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.808 -12.229 5.262 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.359 -14.006 6.938 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.732 -13.322 7.008 1.00 0.00 H new ATOM 386 N ASP A 34 0.248 -13.162 2.382 1.00 0.00 N ATOM 387 CA ASP A 34 -0.242 -14.348 1.698 1.00 0.00 C ATOM 388 C ASP A 34 0.203 -14.383 0.240 1.00 0.00 C ATOM 389 O ASP A 34 -0.081 -15.338 -0.463 1.00 0.00 O ATOM 390 CB ASP A 34 -1.770 -14.386 1.736 1.00 0.00 C ATOM 391 CG ASP A 34 -2.331 -14.503 3.119 1.00 0.00 C ATOM 392 OD1 ASP A 34 -2.538 -15.629 3.590 1.00 0.00 O ATOM 393 OD2 ASP A 34 -2.558 -13.452 3.759 1.00 0.00 O1- ATOM 0 H ASP A 34 -0.475 -12.458 2.531 1.00 0.00 H new ATOM 0 HA ASP A 34 0.175 -15.212 2.216 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.160 -13.481 1.270 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.119 -15.228 1.138 1.00 0.00 H new ATOM 398 N GLY A 35 0.820 -13.313 -0.232 1.00 0.00 N ATOM 399 CA GLY A 35 1.332 -13.282 -1.597 1.00 0.00 C ATOM 400 C GLY A 35 0.291 -12.875 -2.618 1.00 0.00 C ATOM 401 O GLY A 35 0.558 -12.865 -3.826 1.00 0.00 O ATOM 0 H GLY A 35 0.979 -12.459 0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.171 -12.588 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.718 -14.268 -1.855 1.00 0.00 H new ATOM 405 N ARG A 36 -0.897 -12.566 -2.156 1.00 0.00 N ATOM 406 CA ARG A 36 -1.954 -12.102 -3.041 1.00 0.00 C ATOM 407 C ARG A 36 -1.943 -10.593 -3.094 1.00 0.00 C ATOM 408 O ARG A 36 -1.530 -9.940 -2.124 1.00 0.00 O ATOM 409 CB ARG A 36 -3.365 -12.571 -2.607 1.00 0.00 C ATOM 410 CG ARG A 36 -3.724 -14.044 -2.853 1.00 0.00 C ATOM 411 CD ARG A 36 -2.943 -15.011 -1.987 1.00 0.00 C ATOM 412 NE ARG A 36 -3.470 -16.381 -2.092 1.00 0.00 N ATOM 413 CZ ARG A 36 -3.061 -17.431 -1.357 1.00 0.00 C ATOM 414 NH1 ARG A 36 -1.984 -17.332 -0.588 1.00 0.00 N1+ ATOM 415 NH2 ARG A 36 -3.701 -18.592 -1.438 1.00 0.00 N ATOM 0 H ARG A 36 -1.162 -12.625 -1.173 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.751 -12.535 -4.020 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.474 -12.371 -1.541 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.100 -11.954 -3.124 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.789 -14.185 -2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.546 -14.283 -3.901 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.894 -15.000 -2.284 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.983 -14.684 -0.948 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.206 -16.548 -2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.462 -16.457 -0.552 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.679 -18.131 -0.033 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.505 -18.689 -2.059 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.389 -19.386 -0.880 1.00 0.00 H new ATOM 429 N PHE A 37 -2.380 -10.053 -4.200 1.00 0.00 N ATOM 430 CA PHE A 37 -2.496 -8.627 -4.364 1.00 0.00 C ATOM 431 C PHE A 37 -3.938 -8.208 -4.304 1.00 0.00 C ATOM 432 O PHE A 37 -4.794 -8.784 -4.973 1.00 0.00 O ATOM 433 CB PHE A 37 -1.881 -8.134 -5.675 1.00 0.00 C ATOM 434 CG PHE A 37 -0.427 -7.760 -5.589 1.00 0.00 C ATOM 435 CD1 PHE A 37 -0.070 -6.552 -5.032 1.00 0.00 C ATOM 436 CD2 PHE A 37 0.570 -8.581 -6.086 1.00 0.00 C ATOM 437 CE1 PHE A 37 1.229 -6.151 -4.953 1.00 0.00 C ATOM 438 CE2 PHE A 37 1.899 -8.191 -6.010 1.00 0.00 C ATOM 439 CZ PHE A 37 2.230 -6.971 -5.441 1.00 0.00 C ATOM 0 H PHE A 37 -2.667 -10.592 -5.017 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.940 -8.173 -3.544 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.997 -8.912 -6.430 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.445 -7.268 -6.021 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.843 -5.904 -4.647 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.312 -9.529 -6.535 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.476 -5.197 -4.511 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.675 -8.837 -6.394 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.263 -6.663 -5.379 1.00 0.00 H new ATOM 449 N TYR A 38 -4.199 -7.236 -3.494 1.00 0.00 N ATOM 450 CA TYR A 38 -5.509 -6.675 -3.336 1.00 0.00 C ATOM 451 C TYR A 38 -5.460 -5.235 -3.760 1.00 0.00 C ATOM 452 O TYR A 38 -4.587 -4.502 -3.330 1.00 0.00 O ATOM 453 CB TYR A 38 -5.960 -6.769 -1.878 1.00 0.00 C ATOM 454 CG TYR A 38 -6.158 -8.172 -1.376 1.00 0.00 C ATOM 455 CD1 TYR A 38 -7.413 -8.746 -1.380 1.00 0.00 C ATOM 456 CD2 TYR A 38 -5.091 -8.922 -0.904 1.00 0.00 C ATOM 457 CE1 TYR A 38 -7.610 -10.029 -0.930 1.00 0.00 C ATOM 458 CE2 TYR A 38 -5.277 -10.211 -0.449 1.00 0.00 C ATOM 459 CZ TYR A 38 -6.540 -10.760 -0.466 1.00 0.00 C ATOM 460 OH TYR A 38 -6.733 -12.050 -0.020 1.00 0.00 O ATOM 0 H TYR A 38 -3.492 -6.795 -2.906 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.221 -7.228 -3.949 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.221 -6.273 -1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -6.895 -6.220 -1.764 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.255 -8.176 -1.743 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.101 -8.491 -0.893 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.599 -10.462 -0.940 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.439 -10.785 -0.082 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.877 -12.427 0.272 1.00 0.00 H new ATOM 470 N LEU A 39 -6.351 -4.839 -4.615 1.00 0.00 N ATOM 471 CA LEU A 39 -6.372 -3.473 -5.090 1.00 0.00 C ATOM 472 C LEU A 39 -7.157 -2.641 -4.087 1.00 0.00 C ATOM 473 O LEU A 39 -8.256 -3.026 -3.699 1.00 0.00 O ATOM 474 CB LEU A 39 -7.030 -3.417 -6.489 1.00 0.00 C ATOM 475 CG LEU A 39 -6.591 -2.274 -7.426 1.00 0.00 C ATOM 476 CD1 LEU A 39 -7.239 -2.401 -8.783 1.00 0.00 C ATOM 477 CD2 LEU A 39 -6.891 -0.920 -6.877 1.00 0.00 C ATOM 0 H LEU A 39 -7.079 -5.437 -5.005 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.360 -3.078 -5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.833 -4.363 -6.994 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.109 -3.347 -6.353 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.509 -2.371 -7.517 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.910 -1.581 -9.421 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.953 -3.350 -9.235 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.323 -2.363 -8.674 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.558 -0.159 -7.583 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.965 -0.822 -6.717 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.370 -0.788 -5.929 1.00 0.00 H new ATOM 489 N GLY A 40 -6.605 -1.546 -3.647 1.00 0.00 N ATOM 490 CA GLY A 40 -7.313 -0.724 -2.720 1.00 0.00 C ATOM 491 C GLY A 40 -7.006 0.742 -2.885 1.00 0.00 C ATOM 492 O GLY A 40 -6.094 1.106 -3.624 1.00 0.00 O ATOM 0 H GLY A 40 -5.680 -1.209 -3.913 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.384 -0.882 -2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.062 -1.031 -1.705 1.00 0.00 H new ATOM 496 N THR A 41 -7.740 1.564 -2.178 1.00 0.00 N ATOM 497 CA THR A 41 -7.623 3.003 -2.255 1.00 0.00 C ATOM 498 C THR A 41 -6.884 3.533 -0.993 1.00 0.00 C ATOM 499 O THR A 41 -7.239 3.174 0.123 1.00 0.00 O ATOM 500 CB THR A 41 -9.049 3.606 -2.294 1.00 0.00 C ATOM 501 OG1 THR A 41 -9.874 2.867 -3.241 1.00 0.00 O ATOM 502 CG2 THR A 41 -9.009 5.072 -2.706 1.00 0.00 C ATOM 0 H THR A 41 -8.451 1.247 -1.519 1.00 0.00 H new ATOM 0 HA THR A 41 -7.063 3.285 -3.147 1.00 0.00 H new ATOM 0 HB THR A 41 -9.475 3.532 -1.293 1.00 0.00 H new ATOM 0 HG1 THR A 41 -9.363 2.701 -4.060 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.023 5.472 -2.726 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.411 5.635 -1.990 1.00 0.00 H new ATOM 0 HG23 THR A 41 -8.565 5.159 -3.698 1.00 0.00 H new ATOM 510 N ILE A 42 -5.852 4.342 -1.174 1.00 0.00 N ATOM 511 CA ILE A 42 -5.096 4.898 -0.035 1.00 0.00 C ATOM 512 C ILE A 42 -5.912 5.967 0.690 1.00 0.00 C ATOM 513 O ILE A 42 -6.512 6.828 0.058 1.00 0.00 O ATOM 514 CB ILE A 42 -3.746 5.528 -0.479 1.00 0.00 C ATOM 515 CG1 ILE A 42 -2.974 4.544 -1.347 1.00 0.00 C ATOM 516 CG2 ILE A 42 -2.911 5.915 0.752 1.00 0.00 C ATOM 517 CD1 ILE A 42 -1.630 5.024 -1.789 1.00 0.00 C ATOM 0 H ILE A 42 -5.511 4.634 -2.090 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.892 4.062 0.634 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.951 6.427 -1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -2.849 3.613 -0.794 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.571 4.313 -2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.968 6.355 0.428 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.462 6.639 1.352 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.710 5.026 1.350 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.154 4.259 -2.402 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.744 5.937 -2.373 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.011 5.227 -0.915 1.00 0.00 H new ATOM 529 N ILE A 43 -5.934 5.907 2.002 1.00 0.00 N ATOM 530 CA ILE A 43 -6.638 6.900 2.805 1.00 0.00 C ATOM 531 C ILE A 43 -5.698 7.706 3.664 1.00 0.00 C ATOM 532 O ILE A 43 -5.958 8.887 3.925 1.00 0.00 O ATOM 533 CB ILE A 43 -7.748 6.337 3.729 1.00 0.00 C ATOM 534 CG1 ILE A 43 -7.241 5.185 4.588 1.00 0.00 C ATOM 535 CG2 ILE A 43 -8.992 5.939 2.957 1.00 0.00 C ATOM 536 CD1 ILE A 43 -7.252 3.864 3.924 1.00 0.00 C ATOM 0 H ILE A 43 -5.471 5.178 2.545 1.00 0.00 H new ATOM 0 HA ILE A 43 -7.117 7.524 2.051 1.00 0.00 H new ATOM 0 HB ILE A 43 -8.031 7.148 4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -6.222 5.408 4.905 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -7.850 5.128 5.490 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -9.740 5.551 3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -9.393 6.810 2.440 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -8.737 5.170 2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -6.874 3.108 4.612 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.271 3.612 3.632 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -6.618 3.897 3.038 1.00 0.00 H new ATOM 548 N ASP A 44 -4.613 7.099 4.115 1.00 0.00 N ATOM 549 CA ASP A 44 -3.698 7.797 4.990 1.00 0.00 C ATOM 550 C ASP A 44 -2.288 7.320 4.757 1.00 0.00 C ATOM 551 O ASP A 44 -2.083 6.241 4.211 1.00 0.00 O ATOM 552 CB ASP A 44 -4.079 7.628 6.462 1.00 0.00 C ATOM 553 CG ASP A 44 -3.356 8.618 7.335 1.00 0.00 C ATOM 554 OD1 ASP A 44 -3.186 8.379 8.534 1.00 0.00 O ATOM 555 OD2 ASP A 44 -2.948 9.668 6.814 1.00 0.00 O1- ATOM 0 H ASP A 44 -4.350 6.139 3.892 1.00 0.00 H new ATOM 0 HA ASP A 44 -3.761 8.859 4.754 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.155 7.757 6.578 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -3.843 6.615 6.786 1.00 0.00 H new ATOM 560 N GLN A 45 -1.330 8.121 5.123 1.00 0.00 N ATOM 561 CA GLN A 45 0.051 7.805 4.930 1.00 0.00 C ATOM 562 C GLN A 45 0.870 8.198 6.140 1.00 0.00 C ATOM 563 O GLN A 45 0.513 9.122 6.868 1.00 0.00 O ATOM 564 CB GLN A 45 0.591 8.516 3.701 1.00 0.00 C ATOM 565 CG GLN A 45 0.454 10.035 3.727 1.00 0.00 C ATOM 566 CD GLN A 45 1.015 10.700 2.488 1.00 0.00 C ATOM 567 OE1 GLN A 45 0.954 10.028 1.375 1.00 0.00 O flip ATOM 568 NE2 GLN A 45 1.488 11.831 2.542 1.00 0.00 N flip ATOM 0 H GLN A 45 -1.491 9.024 5.570 1.00 0.00 H new ATOM 0 HA GLN A 45 0.130 6.727 4.787 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.645 8.263 3.586 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.073 8.134 2.821 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.599 10.298 3.829 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.966 10.426 4.606 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.520 12.329 3.432 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.849 12.274 1.697 1.00 0.00 H new ATOM 577 N THR A 46 1.925 7.481 6.355 1.00 0.00 N ATOM 578 CA THR A 46 2.888 7.783 7.378 1.00 0.00 C ATOM 579 C THR A 46 4.231 7.883 6.681 1.00 0.00 C ATOM 580 O THR A 46 4.264 7.953 5.448 1.00 0.00 O ATOM 581 CB THR A 46 2.925 6.682 8.463 1.00 0.00 C ATOM 582 OG1 THR A 46 3.079 5.402 7.848 1.00 0.00 O ATOM 583 CG2 THR A 46 1.673 6.691 9.312 1.00 0.00 C ATOM 0 H THR A 46 2.152 6.647 5.813 1.00 0.00 H new ATOM 0 HA THR A 46 2.628 8.711 7.887 1.00 0.00 H new ATOM 0 HB THR A 46 3.774 6.885 9.115 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.594 5.388 6.997 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.737 5.903 10.063 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.576 7.657 9.807 1.00 0.00 H new ATOM 0 HG23 THR A 46 0.803 6.519 8.679 1.00 0.00 H new ATOM 591 N SER A 47 5.318 7.885 7.406 1.00 0.00 N ATOM 592 CA SER A 47 6.607 7.920 6.770 1.00 0.00 C ATOM 593 C SER A 47 6.958 6.536 6.217 1.00 0.00 C ATOM 594 O SER A 47 7.608 6.422 5.176 1.00 0.00 O ATOM 595 CB SER A 47 7.686 8.370 7.755 1.00 0.00 C ATOM 596 OG SER A 47 7.360 9.618 8.362 1.00 0.00 O ATOM 0 H SER A 47 5.338 7.863 8.426 1.00 0.00 H new ATOM 0 HA SER A 47 6.563 8.637 5.950 1.00 0.00 H new ATOM 0 HB2 SER A 47 7.812 7.612 8.528 1.00 0.00 H new ATOM 0 HB3 SER A 47 8.640 8.457 7.235 1.00 0.00 H new ATOM 0 HG SER A 47 8.071 9.874 8.986 1.00 0.00 H new ATOM 602 N ASP A 48 6.484 5.499 6.888 1.00 0.00 N ATOM 603 CA ASP A 48 6.871 4.137 6.535 1.00 0.00 C ATOM 604 C ASP A 48 5.772 3.346 5.891 1.00 0.00 C ATOM 605 O ASP A 48 6.051 2.427 5.140 1.00 0.00 O ATOM 606 CB ASP A 48 7.359 3.351 7.752 1.00 0.00 C ATOM 607 CG ASP A 48 8.567 3.954 8.416 1.00 0.00 C ATOM 608 OD1 ASP A 48 9.693 3.731 7.937 1.00 0.00 O ATOM 609 OD2 ASP A 48 8.411 4.655 9.443 1.00 0.00 O1- ATOM 0 H ASP A 48 5.837 5.569 7.673 1.00 0.00 H new ATOM 0 HA ASP A 48 7.677 4.266 5.813 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.550 3.286 8.480 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.595 2.332 7.445 1.00 0.00 H new ATOM 614 N GLN A 49 4.529 3.650 6.196 1.00 0.00 N ATOM 615 CA GLN A 49 3.422 2.841 5.694 1.00 0.00 C ATOM 616 C GLN A 49 2.302 3.695 5.122 1.00 0.00 C ATOM 617 O GLN A 49 2.256 4.917 5.319 1.00 0.00 O ATOM 618 CB GLN A 49 2.853 1.951 6.807 1.00 0.00 C ATOM 619 CG GLN A 49 3.816 0.905 7.347 1.00 0.00 C ATOM 620 CD GLN A 49 3.220 0.098 8.479 1.00 0.00 C ATOM 621 OE1 GLN A 49 3.321 0.473 9.635 1.00 0.00 O ATOM 622 NE2 GLN A 49 2.622 -1.019 8.166 1.00 0.00 N ATOM 0 H GLN A 49 4.254 4.439 6.781 1.00 0.00 H new ATOM 0 HA GLN A 49 3.826 2.222 4.893 1.00 0.00 H new ATOM 0 HB2 GLN A 49 2.531 2.587 7.632 1.00 0.00 H new ATOM 0 HB3 GLN A 49 1.965 1.445 6.429 1.00 0.00 H new ATOM 0 HG2 GLN A 49 4.107 0.233 6.540 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.724 1.397 7.695 1.00 0.00 H new ATOM 0 HE21 GLN A 49 2.554 -1.305 7.189 1.00 0.00 H new ATOM 0 HE22 GLN A 49 2.223 -1.606 8.898 1.00 0.00 H new ATOM 631 N TYR A 50 1.416 3.045 4.422 1.00 0.00 N ATOM 632 CA TYR A 50 0.247 3.658 3.837 1.00 0.00 C ATOM 633 C TYR A 50 -0.985 2.887 4.258 1.00 0.00 C ATOM 634 O TYR A 50 -0.973 1.661 4.292 1.00 0.00 O ATOM 635 CB TYR A 50 0.355 3.676 2.315 1.00 0.00 C ATOM 636 CG TYR A 50 1.451 4.572 1.800 1.00 0.00 C ATOM 637 CD1 TYR A 50 1.171 5.880 1.486 1.00 0.00 C ATOM 638 CD2 TYR A 50 2.767 4.122 1.648 1.00 0.00 C ATOM 639 CE1 TYR A 50 2.150 6.727 1.040 1.00 0.00 C ATOM 640 CE2 TYR A 50 3.746 4.960 1.201 1.00 0.00 C ATOM 641 CZ TYR A 50 3.434 6.266 0.900 1.00 0.00 C ATOM 642 OH TYR A 50 4.400 7.109 0.442 1.00 0.00 O ATOM 0 H TYR A 50 1.485 2.045 4.235 1.00 0.00 H new ATOM 0 HA TYR A 50 0.173 4.687 4.187 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.530 2.661 1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.597 4.002 1.895 1.00 0.00 H new ATOM 0 HD1 TYR A 50 0.161 6.247 1.593 1.00 0.00 H new ATOM 0 HD2 TYR A 50 3.011 3.098 1.888 1.00 0.00 H new ATOM 0 HE1 TYR A 50 1.912 7.753 0.800 1.00 0.00 H new ATOM 0 HE2 TYR A 50 4.758 4.601 1.084 1.00 0.00 H new ATOM 0 HH TYR A 50 5.279 6.789 0.735 1.00 0.00 H new ATOM 652 N LEU A 51 -2.020 3.598 4.605 1.00 0.00 N ATOM 653 CA LEU A 51 -3.259 3.001 5.034 1.00 0.00 C ATOM 654 C LEU A 51 -4.098 2.824 3.814 1.00 0.00 C ATOM 655 O LEU A 51 -4.374 3.809 3.101 1.00 0.00 O ATOM 656 CB LEU A 51 -3.988 3.918 6.028 1.00 0.00 C ATOM 657 CG LEU A 51 -5.218 3.343 6.722 1.00 0.00 C ATOM 658 CD1 LEU A 51 -4.870 2.111 7.517 1.00 0.00 C ATOM 659 CD2 LEU A 51 -5.856 4.385 7.612 1.00 0.00 C ATOM 0 H LEU A 51 -2.031 4.618 4.599 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.070 2.051 5.533 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.276 4.221 6.796 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.289 4.822 5.498 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.934 3.053 5.953 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -5.767 1.724 8.000 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.461 1.352 6.851 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.130 2.365 8.276 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.733 3.959 8.100 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.139 4.706 8.368 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -6.157 5.243 7.010 1.00 0.00 H new ATOM 671 N ILE A 52 -4.425 1.602 3.508 1.00 0.00 N ATOM 672 CA ILE A 52 -5.189 1.291 2.316 1.00 0.00 C ATOM 673 C ILE A 52 -6.586 0.797 2.686 1.00 0.00 C ATOM 674 O ILE A 52 -6.724 -0.029 3.587 1.00 0.00 O ATOM 675 CB ILE A 52 -4.461 0.220 1.470 1.00 0.00 C ATOM 676 CG1 ILE A 52 -2.958 0.541 1.404 1.00 0.00 C ATOM 677 CG2 ILE A 52 -5.053 0.165 0.059 1.00 0.00 C ATOM 678 CD1 ILE A 52 -2.648 1.889 0.807 1.00 0.00 C ATOM 0 H ILE A 52 -4.174 0.789 4.071 1.00 0.00 H new ATOM 0 HA ILE A 52 -5.283 2.203 1.727 1.00 0.00 H new ATOM 0 HB ILE A 52 -4.596 -0.754 1.940 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.542 0.496 2.411 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.457 -0.229 0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.531 -0.593 -0.525 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.112 -0.088 0.118 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.938 1.136 -0.422 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.569 2.042 0.795 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.032 1.933 -0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.118 2.669 1.406 1.00 0.00 H new ATOM 690 N ARG A 53 -7.596 1.319 2.012 1.00 0.00 N ATOM 691 CA ARG A 53 -8.971 0.931 2.219 1.00 0.00 C ATOM 692 C ARG A 53 -9.432 0.115 1.039 1.00 0.00 C ATOM 693 O ARG A 53 -9.426 0.580 -0.107 1.00 0.00 O ATOM 694 CB ARG A 53 -9.873 2.157 2.442 1.00 0.00 C ATOM 695 CG ARG A 53 -11.342 1.849 2.671 1.00 0.00 C ATOM 696 CD ARG A 53 -12.003 3.005 3.396 1.00 0.00 C ATOM 697 NE ARG A 53 -13.462 2.895 3.461 1.00 0.00 N ATOM 698 CZ ARG A 53 -14.211 3.129 4.556 1.00 0.00 C ATOM 699 NH1 ARG A 53 -13.641 3.302 5.751 1.00 0.00 N1+ ATOM 700 NH2 ARG A 53 -15.542 3.174 4.448 1.00 0.00 N ATOM 0 H ARG A 53 -7.477 2.035 1.295 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.041 0.325 3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -9.497 2.713 3.301 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -9.787 2.813 1.576 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -11.839 1.674 1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -11.444 0.935 3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -11.605 3.063 4.409 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -11.739 3.937 2.896 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.950 2.619 2.609 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -12.626 3.258 5.843 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -14.220 3.478 6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.985 3.032 3.540 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.115 3.351 5.273 1.00 0.00 H new ATOM 714 N PHE A 54 -9.787 -1.096 1.306 1.00 0.00 N ATOM 715 CA PHE A 54 -10.188 -2.039 0.284 1.00 0.00 C ATOM 716 C PHE A 54 -11.692 -1.971 0.042 1.00 0.00 C ATOM 717 O PHE A 54 -12.393 -1.189 0.690 1.00 0.00 O ATOM 718 CB PHE A 54 -9.734 -3.444 0.673 1.00 0.00 C ATOM 719 CG PHE A 54 -8.232 -3.531 0.866 1.00 0.00 C ATOM 720 CD1 PHE A 54 -7.403 -3.855 -0.193 1.00 0.00 C ATOM 721 CD2 PHE A 54 -7.652 -3.264 2.101 1.00 0.00 C ATOM 722 CE1 PHE A 54 -6.033 -3.909 -0.030 1.00 0.00 C ATOM 723 CE2 PHE A 54 -6.284 -3.321 2.268 1.00 0.00 C ATOM 724 CZ PHE A 54 -5.473 -3.642 1.200 1.00 0.00 C ATOM 0 H PHE A 54 -9.812 -1.477 2.252 1.00 0.00 H new ATOM 0 HA PHE A 54 -9.705 -1.776 -0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -10.234 -3.743 1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -10.040 -4.149 -0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -7.833 -4.069 -1.160 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -8.281 -3.009 2.941 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.400 -4.161 -0.868 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -5.848 -3.114 3.234 1.00 0.00 H new ATOM 0 HZ PHE A 54 -4.401 -3.684 1.327 1.00 0.00 H new ATOM 734 N ASP A 55 -12.183 -2.775 -0.894 1.00 0.00 N ATOM 735 CA ASP A 55 -13.611 -2.801 -1.276 1.00 0.00 C ATOM 736 C ASP A 55 -14.520 -3.152 -0.106 1.00 0.00 C ATOM 737 O ASP A 55 -15.636 -2.656 -0.007 1.00 0.00 O ATOM 738 CB ASP A 55 -13.848 -3.747 -2.468 1.00 0.00 C ATOM 739 CG ASP A 55 -15.310 -4.043 -2.749 1.00 0.00 C ATOM 740 OD1 ASP A 55 -16.040 -3.156 -3.243 1.00 0.00 O ATOM 741 OD2 ASP A 55 -15.740 -5.203 -2.516 1.00 0.00 O1- ATOM 0 H ASP A 55 -11.608 -3.435 -1.418 1.00 0.00 H new ATOM 0 HA ASP A 55 -13.874 -1.789 -1.585 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -13.400 -3.308 -3.360 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -13.329 -4.687 -2.280 1.00 0.00 H new ATOM 746 N ASP A 56 -14.009 -3.932 0.805 1.00 0.00 N ATOM 747 CA ASP A 56 -14.759 -4.315 2.005 1.00 0.00 C ATOM 748 C ASP A 56 -14.627 -3.260 3.105 1.00 0.00 C ATOM 749 O ASP A 56 -15.073 -3.471 4.239 1.00 0.00 O ATOM 750 CB ASP A 56 -14.302 -5.684 2.523 1.00 0.00 C ATOM 751 CG ASP A 56 -12.808 -5.787 2.693 1.00 0.00 C ATOM 752 OD1 ASP A 56 -12.222 -4.987 3.411 1.00 0.00 O ATOM 753 OD2 ASP A 56 -12.196 -6.689 2.090 1.00 0.00 O1- ATOM 0 H ASP A 56 -13.070 -4.326 0.753 1.00 0.00 H new ATOM 0 HA ASP A 56 -15.810 -4.383 1.725 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -14.784 -5.882 3.480 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -14.636 -6.457 1.831 1.00 0.00 H new ATOM 758 N GLN A 57 -14.019 -2.124 2.743 1.00 0.00 N ATOM 759 CA GLN A 57 -13.854 -0.930 3.586 1.00 0.00 C ATOM 760 C GLN A 57 -12.848 -1.116 4.720 1.00 0.00 C ATOM 761 O GLN A 57 -12.715 -0.240 5.591 1.00 0.00 O ATOM 762 CB GLN A 57 -15.195 -0.417 4.114 1.00 0.00 C ATOM 763 CG GLN A 57 -16.188 -0.078 3.016 1.00 0.00 C ATOM 764 CD GLN A 57 -17.473 0.493 3.555 1.00 0.00 C ATOM 765 OE1 GLN A 57 -17.880 0.198 4.673 1.00 0.00 O ATOM 766 NE2 GLN A 57 -18.113 1.312 2.779 1.00 0.00 N ATOM 0 H GLN A 57 -13.611 -2.005 1.816 1.00 0.00 H new ATOM 0 HA GLN A 57 -13.433 -0.168 2.930 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -15.632 -1.172 4.768 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -15.021 0.470 4.723 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -15.736 0.638 2.330 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -16.407 -0.977 2.439 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -17.743 1.533 1.855 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -18.987 1.735 3.093 1.00 0.00 H new ATOM 775 N SER A 58 -12.128 -2.222 4.710 1.00 0.00 N ATOM 776 CA SER A 58 -11.116 -2.435 5.708 1.00 0.00 C ATOM 777 C SER A 58 -9.903 -1.593 5.379 1.00 0.00 C ATOM 778 O SER A 58 -9.536 -1.448 4.202 1.00 0.00 O ATOM 779 CB SER A 58 -10.737 -3.899 5.784 1.00 0.00 C ATOM 780 OG SER A 58 -11.900 -4.703 5.950 1.00 0.00 O ATOM 0 H SER A 58 -12.228 -2.974 4.028 1.00 0.00 H new ATOM 0 HA SER A 58 -11.509 -2.139 6.681 1.00 0.00 H new ATOM 0 HB2 SER A 58 -10.210 -4.193 4.876 1.00 0.00 H new ATOM 0 HB3 SER A 58 -10.052 -4.062 6.616 1.00 0.00 H new ATOM 0 HG SER A 58 -12.016 -5.276 5.164 1.00 0.00 H new ATOM 786 N GLU A 59 -9.320 -1.029 6.392 1.00 0.00 N ATOM 787 CA GLU A 59 -8.171 -0.188 6.259 1.00 0.00 C ATOM 788 C GLU A 59 -6.999 -0.854 6.941 1.00 0.00 C ATOM 789 O GLU A 59 -7.093 -1.237 8.102 1.00 0.00 O ATOM 790 CB GLU A 59 -8.463 1.162 6.884 1.00 0.00 C ATOM 791 CG GLU A 59 -9.547 1.925 6.147 1.00 0.00 C ATOM 792 CD GLU A 59 -10.061 3.126 6.887 1.00 0.00 C ATOM 793 OE1 GLU A 59 -9.283 4.037 7.227 1.00 0.00 O ATOM 794 OE2 GLU A 59 -11.279 3.193 7.120 1.00 0.00 O1- ATOM 0 H GLU A 59 -9.637 -1.143 7.355 1.00 0.00 H new ATOM 0 HA GLU A 59 -7.929 -0.036 5.207 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -8.766 1.020 7.921 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -7.550 1.757 6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -9.158 2.246 5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -10.380 1.251 5.947 1.00 0.00 H new ATOM 801 N GLN A 60 -5.919 -1.022 6.218 1.00 0.00 N ATOM 802 CA GLN A 60 -4.725 -1.697 6.736 1.00 0.00 C ATOM 803 C GLN A 60 -3.474 -0.914 6.345 1.00 0.00 C ATOM 804 O GLN A 60 -3.433 -0.322 5.262 1.00 0.00 O ATOM 805 CB GLN A 60 -4.637 -3.139 6.181 1.00 0.00 C ATOM 806 CG GLN A 60 -5.795 -4.050 6.594 1.00 0.00 C ATOM 807 CD GLN A 60 -5.725 -5.432 5.962 1.00 0.00 C ATOM 808 OE1 GLN A 60 -5.128 -6.354 6.509 1.00 0.00 O ATOM 809 NE2 GLN A 60 -6.347 -5.588 4.823 1.00 0.00 N ATOM 0 H GLN A 60 -5.830 -0.700 5.254 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.794 -1.744 7.823 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.597 -3.094 5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.702 -3.587 6.516 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -5.798 -4.154 7.679 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.737 -3.578 6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -6.834 -4.800 4.396 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.346 -6.498 4.362 1.00 0.00 H new ATOM 818 N TRP A 61 -2.469 -0.919 7.205 1.00 0.00 N ATOM 819 CA TRP A 61 -1.216 -0.219 6.946 1.00 0.00 C ATOM 820 C TRP A 61 -0.261 -1.142 6.227 1.00 0.00 C ATOM 821 O TRP A 61 0.127 -2.189 6.747 1.00 0.00 O ATOM 822 CB TRP A 61 -0.580 0.297 8.254 1.00 0.00 C ATOM 823 CG TRP A 61 -1.314 1.442 8.868 1.00 0.00 C ATOM 824 CD1 TRP A 61 -2.200 1.401 9.896 1.00 0.00 C ATOM 825 CD2 TRP A 61 -1.226 2.806 8.468 1.00 0.00 C ATOM 826 NE1 TRP A 61 -2.672 2.663 10.157 1.00 0.00 N ATOM 827 CE2 TRP A 61 -2.088 3.542 9.290 1.00 0.00 C ATOM 828 CE3 TRP A 61 -0.501 3.472 7.493 1.00 0.00 C ATOM 829 CZ2 TRP A 61 -2.247 4.916 9.154 1.00 0.00 C ATOM 830 CZ3 TRP A 61 -0.659 4.827 7.356 1.00 0.00 C ATOM 831 CH2 TRP A 61 -1.522 5.540 8.178 1.00 0.00 C ATOM 0 H TRP A 61 -2.496 -1.406 8.101 1.00 0.00 H new ATOM 0 HA TRP A 61 -1.428 0.646 6.318 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -0.535 -0.521 8.973 1.00 0.00 H new ATOM 0 HB3 TRP A 61 0.447 0.602 8.053 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -2.490 0.508 10.429 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -3.349 2.905 10.881 1.00 0.00 H new ATOM 0 HE3 TRP A 61 0.178 2.932 6.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -2.918 5.469 9.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.101 5.350 6.594 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.622 6.607 8.043 1.00 0.00 H new ATOM 842 N CYS A 62 0.083 -0.765 5.038 1.00 0.00 N ATOM 843 CA CYS A 62 0.922 -1.546 4.186 1.00 0.00 C ATOM 844 C CYS A 62 2.148 -0.724 3.805 1.00 0.00 C ATOM 845 O CYS A 62 2.060 0.501 3.696 1.00 0.00 O ATOM 846 CB CYS A 62 0.114 -1.901 2.950 1.00 0.00 C ATOM 847 SG CYS A 62 -1.511 -2.614 3.337 1.00 0.00 S ATOM 0 H CYS A 62 -0.219 0.116 4.622 1.00 0.00 H new ATOM 0 HA CYS A 62 1.258 -2.455 4.684 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -0.024 -1.005 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.680 -2.610 2.345 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.208 -1.758 4.024 1.00 0.00 H new ATOM 853 N GLU A 63 3.281 -1.370 3.661 1.00 0.00 N ATOM 854 CA GLU A 63 4.517 -0.682 3.311 1.00 0.00 C ATOM 855 C GLU A 63 4.492 -0.236 1.855 1.00 0.00 C ATOM 856 O GLU A 63 3.791 -0.830 1.052 1.00 0.00 O ATOM 857 CB GLU A 63 5.730 -1.580 3.518 1.00 0.00 C ATOM 858 CG GLU A 63 5.769 -2.280 4.828 1.00 0.00 C ATOM 859 CD GLU A 63 5.122 -3.653 4.732 1.00 0.00 C ATOM 860 OE1 GLU A 63 3.889 -3.762 4.852 1.00 0.00 O ATOM 861 OE2 GLU A 63 5.817 -4.632 4.488 1.00 0.00 O1- ATOM 0 H GLU A 63 3.380 -2.378 3.780 1.00 0.00 H new ATOM 0 HA GLU A 63 4.594 0.186 3.966 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.753 -2.325 2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.633 -0.977 3.417 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.803 -2.383 5.158 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.253 -1.682 5.579 1.00 0.00 H new ATOM 868 N PRO A 64 5.324 0.762 1.473 1.00 0.00 N ATOM 869 CA PRO A 64 5.352 1.300 0.109 1.00 0.00 C ATOM 870 C PRO A 64 5.817 0.257 -0.916 1.00 0.00 C ATOM 871 O PRO A 64 5.489 0.340 -2.105 1.00 0.00 O ATOM 872 CB PRO A 64 6.334 2.477 0.182 1.00 0.00 C ATOM 873 CG PRO A 64 6.623 2.701 1.633 1.00 0.00 C ATOM 874 CD PRO A 64 6.304 1.430 2.346 1.00 0.00 C ATOM 0 HA PRO A 64 4.359 1.601 -0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 64 7.249 2.253 -0.366 1.00 0.00 H new ATOM 0 HB3 PRO A 64 5.903 3.370 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.668 2.973 1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.022 3.523 2.023 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.195 0.818 2.486 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.890 1.622 3.336 1.00 0.00 H new ATOM 882 N ASP A 65 6.550 -0.734 -0.431 1.00 0.00 N ATOM 883 CA ASP A 65 7.034 -1.853 -1.252 1.00 0.00 C ATOM 884 C ASP A 65 5.878 -2.801 -1.594 1.00 0.00 C ATOM 885 O ASP A 65 5.867 -3.458 -2.632 1.00 0.00 O ATOM 886 CB ASP A 65 8.134 -2.616 -0.498 1.00 0.00 C ATOM 887 CG ASP A 65 8.733 -3.749 -1.305 1.00 0.00 C ATOM 888 OD1 ASP A 65 8.255 -4.903 -1.198 1.00 0.00 O ATOM 889 OD2 ASP A 65 9.704 -3.510 -2.063 1.00 0.00 O1- ATOM 0 H ASP A 65 6.832 -0.792 0.548 1.00 0.00 H new ATOM 0 HA ASP A 65 7.446 -1.456 -2.180 1.00 0.00 H new ATOM 0 HB2 ASP A 65 8.925 -1.919 -0.219 1.00 0.00 H new ATOM 0 HB3 ASP A 65 7.721 -3.016 0.428 1.00 0.00 H new ATOM 894 N LYS A 66 4.877 -2.814 -0.726 1.00 0.00 N ATOM 895 CA LYS A 66 3.697 -3.675 -0.859 1.00 0.00 C ATOM 896 C LYS A 66 2.728 -3.095 -1.858 1.00 0.00 C ATOM 897 O LYS A 66 1.858 -3.789 -2.373 1.00 0.00 O ATOM 898 CB LYS A 66 2.979 -3.763 0.486 1.00 0.00 C ATOM 899 CG LYS A 66 3.691 -4.526 1.551 1.00 0.00 C ATOM 900 CD LYS A 66 3.602 -5.992 1.287 1.00 0.00 C ATOM 901 CE LYS A 66 4.137 -6.785 2.433 1.00 0.00 C ATOM 902 NZ LYS A 66 3.546 -6.375 3.739 1.00 0.00 N1+ ATOM 0 H LYS A 66 4.855 -2.221 0.104 1.00 0.00 H new ATOM 0 HA LYS A 66 4.029 -4.659 -1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 66 2.800 -2.751 0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 66 2.003 -4.222 0.327 1.00 0.00 H new ATOM 0 HG2 LYS A 66 4.736 -4.220 1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 66 3.256 -4.298 2.524 1.00 0.00 H new ATOM 0 HD2 LYS A 66 2.563 -6.268 1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 66 4.160 -6.235 0.383 1.00 0.00 H new ATOM 0 HE2 LYS A 66 3.936 -7.843 2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 66 5.220 -6.669 2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 3.503 -7.197 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 4.136 -5.635 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 2.586 -6.006 3.585 1.00 0.00 H new ATOM 916 N LEU A 67 2.903 -1.835 -2.120 1.00 0.00 N ATOM 917 CA LEU A 67 2.042 -1.082 -2.969 1.00 0.00 C ATOM 918 C LEU A 67 2.614 -1.020 -4.342 1.00 0.00 C ATOM 919 O LEU A 67 3.801 -0.791 -4.505 1.00 0.00 O ATOM 920 CB LEU A 67 1.913 0.321 -2.419 1.00 0.00 C ATOM 921 CG LEU A 67 1.176 0.441 -1.109 1.00 0.00 C ATOM 922 CD1 LEU A 67 1.912 1.311 -0.157 1.00 0.00 C ATOM 923 CD2 LEU A 67 -0.147 1.024 -1.344 1.00 0.00 C ATOM 0 H LEU A 67 3.674 -1.289 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 67 1.063 -1.560 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.913 0.736 -2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 67 1.404 0.937 -3.160 1.00 0.00 H new ATOM 0 HG LEU A 67 1.086 -0.557 -0.681 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.356 1.379 0.778 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.897 0.887 0.036 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.023 2.307 -0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.680 1.111 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.035 2.013 -1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -0.712 0.383 -2.021 1.00 0.00 H new ATOM 935 N ARG A 68 1.797 -1.253 -5.313 1.00 0.00 N ATOM 936 CA ARG A 68 2.197 -1.173 -6.694 1.00 0.00 C ATOM 937 C ARG A 68 1.312 -0.152 -7.395 1.00 0.00 C ATOM 938 O ARG A 68 0.080 -0.179 -7.231 1.00 0.00 O ATOM 939 CB ARG A 68 2.045 -2.533 -7.372 1.00 0.00 C ATOM 940 CG ARG A 68 2.857 -3.681 -6.762 1.00 0.00 C ATOM 941 CD ARG A 68 4.374 -3.547 -6.952 1.00 0.00 C ATOM 942 NE ARG A 68 4.992 -2.514 -6.114 1.00 0.00 N ATOM 943 CZ ARG A 68 6.307 -2.320 -5.953 1.00 0.00 C ATOM 944 NH1 ARG A 68 7.182 -3.129 -6.533 1.00 0.00 N1+ ATOM 945 NH2 ARG A 68 6.731 -1.321 -5.173 1.00 0.00 N ATOM 0 H ARG A 68 0.819 -1.508 -5.178 1.00 0.00 H new ATOM 0 HA ARG A 68 3.243 -0.873 -6.754 1.00 0.00 H new ATOM 0 HB2 ARG A 68 0.991 -2.810 -7.354 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.330 -2.429 -8.419 1.00 0.00 H new ATOM 0 HG2 ARG A 68 2.639 -3.739 -5.696 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.528 -4.620 -7.206 1.00 0.00 H new ATOM 0 HD2 ARG A 68 4.843 -4.506 -6.733 1.00 0.00 H new ATOM 0 HD3 ARG A 68 4.580 -3.323 -7.999 1.00 0.00 H new ATOM 0 HE ARG A 68 4.365 -1.888 -5.609 1.00 0.00 H new ATOM 0 HH11 ARG A 68 6.855 -3.906 -7.107 1.00 0.00 H new ATOM 0 HH12 ARG A 68 8.182 -2.974 -6.405 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.055 -0.715 -4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 68 7.730 -1.164 -5.043 1.00 0.00 H new ATOM 959 N LYS A 69 1.929 0.749 -8.141 1.00 0.00 N ATOM 960 CA LYS A 69 1.216 1.806 -8.858 1.00 0.00 C ATOM 961 C LYS A 69 0.402 1.200 -9.994 1.00 0.00 C ATOM 962 O LYS A 69 0.832 0.220 -10.597 1.00 0.00 O ATOM 963 CB LYS A 69 2.196 2.836 -9.459 1.00 0.00 C ATOM 964 CG LYS A 69 3.011 3.679 -8.475 1.00 0.00 C ATOM 965 CD LYS A 69 4.092 2.878 -7.746 1.00 0.00 C ATOM 966 CE LYS A 69 5.089 3.790 -7.052 1.00 0.00 C ATOM 967 NZ LYS A 69 5.912 4.535 -8.021 1.00 0.00 N1+ ATOM 0 H LYS A 69 2.941 0.773 -8.270 1.00 0.00 H new ATOM 0 HA LYS A 69 0.564 2.308 -8.143 1.00 0.00 H new ATOM 0 HB2 LYS A 69 2.893 2.303 -10.106 1.00 0.00 H new ATOM 0 HB3 LYS A 69 1.626 3.514 -10.095 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.479 4.503 -9.014 1.00 0.00 H new ATOM 0 HG3 LYS A 69 2.338 4.121 -7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.626 2.221 -7.012 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.616 2.240 -8.458 1.00 0.00 H new ATOM 0 HE2 LYS A 69 4.555 4.492 -6.412 1.00 0.00 H new ATOM 0 HE3 LYS A 69 5.736 3.197 -6.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 6.778 4.873 -7.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 6.167 3.911 -8.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 5.373 5.348 -8.381 1.00 0.00 H new ATOM 981 N LEU A 70 -0.766 1.749 -10.278 1.00 0.00 N ATOM 982 CA LEU A 70 -1.572 1.225 -11.382 1.00 0.00 C ATOM 983 C LEU A 70 -1.133 1.855 -12.693 1.00 0.00 C ATOM 984 O LEU A 70 -1.238 1.240 -13.761 1.00 0.00 O ATOM 985 CB LEU A 70 -3.069 1.512 -11.194 1.00 0.00 C ATOM 986 CG LEU A 70 -3.711 1.085 -9.880 1.00 0.00 C ATOM 987 CD1 LEU A 70 -5.206 1.257 -9.941 1.00 0.00 C ATOM 988 CD2 LEU A 70 -3.382 -0.330 -9.527 1.00 0.00 C ATOM 0 H LEU A 70 -1.175 2.538 -9.778 1.00 0.00 H new ATOM 0 HA LEU A 70 -1.420 0.146 -11.397 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -3.222 2.585 -11.309 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -3.609 1.024 -12.006 1.00 0.00 H new ATOM 0 HG LEU A 70 -3.301 1.729 -9.102 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -5.647 0.947 -8.994 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -5.444 2.304 -10.127 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -5.610 0.644 -10.747 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -3.861 -0.590 -8.583 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -3.743 -0.994 -10.312 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.302 -0.439 -9.428 1.00 0.00 H new