USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 453 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 14 LYS NZ :NH3+ 167:sc= -1.71 (180deg=-1.94) USER MOD Single : A 15 THR OG1 : rot 138:sc= 0.978 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 100:sc= 0.0431 USER MOD Single : A 20 GLN :FLIP amide:sc= -1.69! C(o=-2.5!,f=-1.7!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.461 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0372 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HE2:sc= -1.85 K(o=-1.9,f=-5.4!) USER MOD Single : A 53 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.0058) USER MOD Single : A 57 LYS NZ :NH3+ -110:sc= 1.22 (180deg=-1.68) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HE2:sc= -3.78! X(o=-3.8!,f=-3.5) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.762 -7.080 3.061 1.00 0.00 N ATOM 119 CA ARG A 11 1.382 -6.609 3.073 1.00 0.00 C ATOM 120 C ARG A 11 1.044 -5.885 1.774 1.00 0.00 C ATOM 121 O ARG A 11 1.547 -4.791 1.513 1.00 0.00 O ATOM 122 CB ARG A 11 1.146 -5.681 4.265 1.00 0.00 C ATOM 123 CG ARG A 11 0.628 -6.396 5.502 1.00 0.00 C ATOM 124 CD ARG A 11 -0.892 -6.430 5.529 1.00 0.00 C ATOM 125 NE ARG A 11 -1.405 -6.882 6.819 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.496 -8.161 7.167 1.00 0.00 C ATOM 127 NH1 ARG A 11 -1.109 -9.110 6.325 1.00 0.00 N ATOM 128 NH2 ARG A 11 -1.975 -8.494 8.359 1.00 0.00 N ATOM 0 HA ARG A 11 0.729 -7.477 3.165 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.080 -5.177 4.512 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.433 -4.908 3.977 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.016 -7.414 5.525 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.998 -5.894 6.396 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.281 -5.435 5.312 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.254 -7.092 4.742 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.710 -6.177 7.490 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.740 -8.859 5.408 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.180 -10.091 6.595 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.274 -7.768 9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.044 -9.476 8.625 1.00 0.00 H new ATOM 142 N ARG A 12 0.189 -6.499 0.963 1.00 0.00 N ATOM 143 CA ARG A 12 -0.213 -5.912 -0.310 1.00 0.00 C ATOM 144 C ARG A 12 -1.628 -5.349 -0.224 1.00 0.00 C ATOM 145 O ARG A 12 -2.540 -6.004 0.282 1.00 0.00 O ATOM 146 CB ARG A 12 -0.136 -6.958 -1.424 1.00 0.00 C ATOM 147 CG ARG A 12 1.233 -7.049 -2.080 1.00 0.00 C ATOM 148 CD ARG A 12 1.171 -7.807 -3.397 1.00 0.00 C ATOM 149 NE ARG A 12 2.436 -7.749 -4.122 1.00 0.00 N ATOM 150 CZ ARG A 12 2.549 -7.986 -5.424 1.00 0.00 C ATOM 151 NH1 ARG A 12 1.477 -8.295 -6.140 1.00 0.00 N ATOM 152 NH2 ARG A 12 3.736 -7.912 -6.013 1.00 0.00 N ATOM 0 H ARG A 12 -0.239 -7.403 1.165 1.00 0.00 H new ATOM 0 HA ARG A 12 0.472 -5.096 -0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.399 -7.933 -1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.879 -6.721 -2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.621 -6.046 -2.255 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.929 -7.547 -1.405 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.911 -8.848 -3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.378 -7.390 -4.018 1.00 0.00 H new ATOM 0 HE ARG A 12 3.280 -7.513 -3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.563 -8.351 -5.691 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.566 -8.477 -7.140 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.563 -7.673 -5.466 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.821 -8.094 -7.013 1.00 0.00 H new ATOM 166 N VAL A 13 -1.806 -4.129 -0.722 1.00 0.00 N ATOM 167 CA VAL A 13 -3.109 -3.477 -0.703 1.00 0.00 C ATOM 168 C VAL A 13 -3.344 -2.680 -1.981 1.00 0.00 C ATOM 169 O VAL A 13 -2.409 -2.394 -2.729 1.00 0.00 O ATOM 170 CB VAL A 13 -3.248 -2.536 0.509 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.166 -3.322 1.808 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.183 -1.449 0.464 1.00 0.00 C ATOM 0 H VAL A 13 -1.063 -3.572 -1.144 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.857 -4.267 -0.628 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.226 -2.056 0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.266 -2.640 2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.969 -4.059 1.839 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.204 -3.831 1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.296 -0.793 1.327 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.194 -1.907 0.483 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.295 -0.867 -0.451 1.00 0.00 H new ATOM 182 N LYS A 14 -4.600 -2.322 -2.227 1.00 0.00 N ATOM 183 CA LYS A 14 -4.960 -1.555 -3.413 1.00 0.00 C ATOM 184 C LYS A 14 -5.815 -0.348 -3.044 1.00 0.00 C ATOM 185 O LYS A 14 -6.628 -0.410 -2.120 1.00 0.00 O ATOM 186 CB LYS A 14 -5.713 -2.441 -4.409 1.00 0.00 C ATOM 187 CG LYS A 14 -6.334 -1.671 -5.561 1.00 0.00 C ATOM 188 CD LYS A 14 -7.511 -2.419 -6.162 1.00 0.00 C ATOM 189 CE LYS A 14 -7.068 -3.340 -7.290 1.00 0.00 C ATOM 190 NZ LYS A 14 -6.305 -4.512 -6.782 1.00 0.00 N ATOM 0 H LYS A 14 -5.386 -2.551 -1.619 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.040 -1.197 -3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.026 -3.187 -4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.498 -2.982 -3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.664 -0.693 -5.210 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.582 -1.496 -6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.006 -3.003 -5.387 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.243 -1.705 -6.540 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.943 -3.687 -7.840 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.450 -2.782 -7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.212 -5.220 -7.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.359 -4.205 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.810 -4.932 -5.975 1.00 0.00 H new ATOM 204 N THR A 15 -5.627 0.749 -3.769 1.00 0.00 N ATOM 205 CA THR A 15 -6.381 1.971 -3.517 1.00 0.00 C ATOM 206 C THR A 15 -7.787 1.879 -4.099 1.00 0.00 C ATOM 207 O THR A 15 -7.977 2.005 -5.310 1.00 0.00 O ATOM 208 CB THR A 15 -5.671 3.202 -4.112 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.443 3.008 -5.511 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.347 3.456 -3.407 1.00 0.00 C ATOM 0 H THR A 15 -4.958 0.817 -4.536 1.00 0.00 H new ATOM 0 HA THR A 15 -6.445 2.085 -2.435 1.00 0.00 H new ATOM 0 HB THR A 15 -6.314 4.070 -3.967 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.641 3.838 -5.993 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.864 4.330 -3.844 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.527 3.633 -2.347 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.700 2.587 -3.524 1.00 0.00 H new ATOM 218 N ILE A 16 -8.768 1.659 -3.232 1.00 0.00 N ATOM 219 CA ILE A 16 -10.157 1.552 -3.661 1.00 0.00 C ATOM 220 C ILE A 16 -10.760 2.928 -3.917 1.00 0.00 C ATOM 221 O ILE A 16 -11.869 3.044 -4.441 1.00 0.00 O ATOM 222 CB ILE A 16 -11.015 0.816 -2.613 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.701 1.334 -1.209 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.778 -0.684 -2.696 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.701 0.892 -0.164 1.00 0.00 C ATOM 0 H ILE A 16 -8.627 1.551 -2.228 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.158 0.978 -4.588 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.067 1.011 -2.824 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.708 0.991 -0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.669 2.423 -1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.390 -1.191 -1.950 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -11.048 -1.041 -3.690 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.726 -0.897 -2.507 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.415 1.296 0.807 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.692 1.257 -0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.717 -0.197 -0.113 1.00 0.00 H new ATOM 237 N TYR A 17 -10.023 3.970 -3.548 1.00 0.00 N ATOM 238 CA TYR A 17 -10.486 5.340 -3.738 1.00 0.00 C ATOM 239 C TYR A 17 -9.364 6.224 -4.275 1.00 0.00 C ATOM 240 O TYR A 17 -8.190 5.855 -4.225 1.00 0.00 O ATOM 241 CB TYR A 17 -11.013 5.911 -2.420 1.00 0.00 C ATOM 242 CG TYR A 17 -12.132 5.095 -1.813 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.212 4.680 -2.582 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.111 4.741 -0.470 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.238 3.936 -2.032 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.131 3.996 0.089 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.192 3.597 -0.696 1.00 0.00 C ATOM 248 OH TYR A 17 -15.212 2.856 -0.142 1.00 0.00 O ATOM 0 H TYR A 17 -9.102 3.892 -3.116 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.295 5.325 -4.469 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.192 5.974 -1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.366 6.928 -2.589 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.250 4.944 -3.629 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.282 5.054 0.148 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.070 3.622 -2.644 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.098 3.728 1.135 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.026 2.702 0.808 1.00 0.00 H new ATOM 258 N ASP A 18 -9.734 7.391 -4.788 1.00 0.00 N ATOM 259 CA ASP A 18 -8.760 8.331 -5.333 1.00 0.00 C ATOM 260 C ASP A 18 -8.295 9.314 -4.263 1.00 0.00 C ATOM 261 O ASP A 18 -9.083 9.754 -3.425 1.00 0.00 O ATOM 262 CB ASP A 18 -9.361 9.091 -6.516 1.00 0.00 C ATOM 263 CG ASP A 18 -10.550 9.942 -6.113 1.00 0.00 C ATOM 264 OD1 ASP A 18 -10.353 10.921 -5.364 1.00 0.00 O ATOM 265 OD2 ASP A 18 -11.677 9.628 -6.550 1.00 0.00 O ATOM 0 H ASP A 18 -10.702 7.710 -4.838 1.00 0.00 H new ATOM 0 HA ASP A 18 -7.896 7.763 -5.677 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.597 9.728 -6.961 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -9.670 8.380 -7.282 1.00 0.00 H new ATOM 270 N CYS A 19 -7.012 9.652 -4.297 1.00 0.00 N ATOM 271 CA CYS A 19 -6.440 10.582 -3.328 1.00 0.00 C ATOM 272 C CYS A 19 -5.328 11.412 -3.962 1.00 0.00 C ATOM 273 O CYS A 19 -4.584 10.923 -4.811 1.00 0.00 O ATOM 274 CB CYS A 19 -5.899 9.821 -2.117 1.00 0.00 C ATOM 275 SG CYS A 19 -5.960 10.756 -0.571 1.00 0.00 S ATOM 0 H CYS A 19 -6.347 9.297 -4.984 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.230 11.257 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.470 8.900 -1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.867 9.532 -2.314 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.999 10.387 0.119 1.00 0.00 H new ATOM 281 N GLN A 20 -5.224 12.670 -3.544 1.00 0.00 N ATOM 282 CA GLN A 20 -4.204 13.568 -4.072 1.00 0.00 C ATOM 283 C GLN A 20 -3.354 14.149 -2.947 1.00 0.00 C ATOM 284 O GLN A 20 -3.736 15.130 -2.311 1.00 0.00 O ATOM 285 CB GLN A 20 -4.855 14.697 -4.872 1.00 0.00 C ATOM 286 CG GLN A 20 -3.917 15.353 -5.873 1.00 0.00 C ATOM 287 CD GLN A 20 -2.675 15.926 -5.219 1.00 0.00 C ATOM 288 OE1 GLN A 20 -2.757 17.178 -4.784 1.00 0.00 O flip ATOM 289 NE2 GLN A 20 -1.650 15.251 -5.105 1.00 0.00 N flip ATOM 0 H GLN A 20 -5.833 13.090 -2.842 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.554 12.992 -4.731 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.721 14.302 -5.403 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.223 15.455 -4.181 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.622 14.620 -6.624 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.448 16.149 -6.396 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.629 14.292 -5.453 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.823 15.651 -4.663 1.00 0.00 H new ATOM 298 N ALA A 21 -2.200 13.536 -2.707 1.00 0.00 N ATOM 299 CA ALA A 21 -1.295 13.994 -1.659 1.00 0.00 C ATOM 300 C ALA A 21 -0.660 15.329 -2.029 1.00 0.00 C ATOM 301 O ALA A 21 -0.155 15.502 -3.139 1.00 0.00 O ATOM 302 CB ALA A 21 -0.220 12.950 -1.396 1.00 0.00 C ATOM 0 H ALA A 21 -1.869 12.721 -3.224 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.876 14.138 -0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.448 13.305 -0.612 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.688 12.018 -1.079 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.351 12.778 -2.308 1.00 0.00 H new ATOM 308 N ASP A 22 -0.687 16.271 -1.092 1.00 0.00 N ATOM 309 CA ASP A 22 -0.112 17.592 -1.319 1.00 0.00 C ATOM 310 C ASP A 22 1.360 17.620 -0.920 1.00 0.00 C ATOM 311 O ASP A 22 2.192 18.194 -1.621 1.00 0.00 O ATOM 312 CB ASP A 22 -0.887 18.651 -0.533 1.00 0.00 C ATOM 313 CG ASP A 22 -2.145 19.099 -1.250 1.00 0.00 C ATOM 314 OD1 ASP A 22 -2.095 19.267 -2.486 1.00 0.00 O ATOM 315 OD2 ASP A 22 -3.180 19.283 -0.575 1.00 0.00 O ATOM 0 H ASP A 22 -1.101 16.144 -0.168 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.185 17.815 -2.383 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.153 18.251 0.445 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.244 19.514 -0.360 1.00 0.00 H new ATOM 320 N ASN A 23 1.673 16.996 0.211 1.00 0.00 N ATOM 321 CA ASN A 23 3.045 16.951 0.704 1.00 0.00 C ATOM 322 C ASN A 23 3.778 15.728 0.163 1.00 0.00 C ATOM 323 O ASN A 23 3.158 14.722 -0.181 1.00 0.00 O ATOM 324 CB ASN A 23 3.059 16.932 2.235 1.00 0.00 C ATOM 325 CG ASN A 23 2.840 18.308 2.832 1.00 0.00 C ATOM 326 OD1 ASN A 23 3.660 19.209 2.660 1.00 0.00 O ATOM 327 ND2 ASN A 23 1.728 18.477 3.539 1.00 0.00 N ATOM 0 H ASN A 23 0.996 16.515 0.803 1.00 0.00 H new ATOM 0 HA ASN A 23 3.560 17.846 0.353 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.284 16.255 2.594 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.013 16.536 2.582 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.527 19.382 3.965 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.075 17.702 3.656 1.00 0.00 H new ATOM 334 N ASP A 24 5.102 15.823 0.089 1.00 0.00 N ATOM 335 CA ASP A 24 5.920 14.724 -0.409 1.00 0.00 C ATOM 336 C ASP A 24 5.714 13.468 0.433 1.00 0.00 C ATOM 337 O ASP A 24 5.535 12.373 -0.100 1.00 0.00 O ATOM 338 CB ASP A 24 7.398 15.118 -0.406 1.00 0.00 C ATOM 339 CG ASP A 24 7.690 16.273 -1.343 1.00 0.00 C ATOM 340 OD1 ASP A 24 7.162 17.380 -1.103 1.00 0.00 O ATOM 341 OD2 ASP A 24 8.445 16.071 -2.317 1.00 0.00 O ATOM 0 H ASP A 24 5.631 16.650 0.368 1.00 0.00 H new ATOM 0 HA ASP A 24 5.611 14.509 -1.432 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.696 15.391 0.606 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.001 14.257 -0.695 1.00 0.00 H new ATOM 346 N ASP A 25 5.743 13.634 1.750 1.00 0.00 N ATOM 347 CA ASP A 25 5.559 12.515 2.667 1.00 0.00 C ATOM 348 C ASP A 25 4.355 11.671 2.261 1.00 0.00 C ATOM 349 O ASP A 25 4.429 10.443 2.227 1.00 0.00 O ATOM 350 CB ASP A 25 5.381 13.023 4.098 1.00 0.00 C ATOM 351 CG ASP A 25 6.613 13.739 4.615 1.00 0.00 C ATOM 352 OD1 ASP A 25 7.723 13.435 4.130 1.00 0.00 O ATOM 353 OD2 ASP A 25 6.469 14.603 5.506 1.00 0.00 O ATOM 0 H ASP A 25 5.892 14.533 2.207 1.00 0.00 H new ATOM 0 HA ASP A 25 6.451 11.890 2.620 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.528 13.700 4.137 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.151 12.183 4.753 1.00 0.00 H new ATOM 358 N GLU A 26 3.247 12.339 1.952 1.00 0.00 N ATOM 359 CA GLU A 26 2.028 11.650 1.551 1.00 0.00 C ATOM 360 C GLU A 26 2.158 11.092 0.136 1.00 0.00 C ATOM 361 O GLU A 26 2.502 11.816 -0.800 1.00 0.00 O ATOM 362 CB GLU A 26 0.830 12.600 1.627 1.00 0.00 C ATOM 363 CG GLU A 26 0.335 12.842 3.043 1.00 0.00 C ATOM 364 CD GLU A 26 -0.578 14.049 3.143 1.00 0.00 C ATOM 365 OE1 GLU A 26 -0.060 15.185 3.159 1.00 0.00 O ATOM 366 OE2 GLU A 26 -1.810 13.858 3.206 1.00 0.00 O ATOM 0 H GLU A 26 3.170 13.356 1.972 1.00 0.00 H new ATOM 0 HA GLU A 26 1.869 10.819 2.238 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.105 13.555 1.179 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.014 12.191 1.031 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.198 11.958 3.394 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.190 12.982 3.704 1.00 0.00 H new ATOM 373 N LEU A 27 1.883 9.802 -0.012 1.00 0.00 N ATOM 374 CA LEU A 27 1.970 9.145 -1.312 1.00 0.00 C ATOM 375 C LEU A 27 0.740 9.453 -2.161 1.00 0.00 C ATOM 376 O LEU A 27 -0.395 9.302 -1.708 1.00 0.00 O ATOM 377 CB LEU A 27 2.114 7.632 -1.133 1.00 0.00 C ATOM 378 CG LEU A 27 2.206 6.810 -2.418 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.490 7.130 -3.167 1.00 0.00 C ATOM 380 CD2 LEU A 27 2.124 5.323 -2.107 1.00 0.00 C ATOM 0 H LEU A 27 1.598 9.189 0.752 1.00 0.00 H new ATOM 0 HA LEU A 27 2.850 9.529 -1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.007 7.440 -0.538 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.263 7.272 -0.555 1.00 0.00 H new ATOM 0 HG LEU A 27 1.363 7.074 -3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.537 6.535 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.507 8.189 -3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.347 6.896 -2.536 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.191 4.753 -3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.946 5.043 -1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.176 5.106 -1.616 1.00 0.00 H new ATOM 392 N THR A 28 0.975 9.884 -3.397 1.00 0.00 N ATOM 393 CA THR A 28 -0.113 10.213 -4.310 1.00 0.00 C ATOM 394 C THR A 28 -0.541 8.991 -5.117 1.00 0.00 C ATOM 395 O THR A 28 0.271 8.380 -5.812 1.00 0.00 O ATOM 396 CB THR A 28 0.289 11.340 -5.279 1.00 0.00 C ATOM 397 OG1 THR A 28 0.903 12.412 -4.556 1.00 0.00 O ATOM 398 CG2 THR A 28 -0.924 11.862 -6.035 1.00 0.00 C ATOM 0 H THR A 28 1.908 10.013 -3.788 1.00 0.00 H new ATOM 0 HA THR A 28 -0.949 10.552 -3.698 1.00 0.00 H new ATOM 0 HB THR A 28 0.999 10.934 -5.999 1.00 0.00 H new ATOM 0 HG1 THR A 28 1.157 13.124 -5.180 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.615 12.657 -6.713 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.373 11.050 -6.608 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.654 12.253 -5.326 1.00 0.00 H new ATOM 406 N PHE A 29 -1.819 8.643 -5.022 1.00 0.00 N ATOM 407 CA PHE A 29 -2.354 7.495 -5.744 1.00 0.00 C ATOM 408 C PHE A 29 -3.769 7.776 -6.243 1.00 0.00 C ATOM 409 O PHE A 29 -4.352 8.815 -5.930 1.00 0.00 O ATOM 410 CB PHE A 29 -2.356 6.257 -4.845 1.00 0.00 C ATOM 411 CG PHE A 29 -3.138 6.437 -3.576 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.521 6.347 -3.581 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.492 6.696 -2.379 1.00 0.00 C ATOM 414 CE1 PHE A 29 -5.243 6.514 -2.414 1.00 0.00 C ATOM 415 CE2 PHE A 29 -3.209 6.864 -1.209 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.586 6.771 -1.227 1.00 0.00 C ATOM 0 H PHE A 29 -2.504 9.139 -4.452 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.714 7.310 -6.606 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.770 5.415 -5.401 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.327 5.999 -4.594 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.040 6.144 -4.506 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.415 6.768 -2.359 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.321 6.443 -2.431 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.693 7.068 -0.283 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.149 6.899 -0.314 1.00 0.00 H new ATOM 426 N ILE A 30 -4.312 6.846 -7.019 1.00 0.00 N ATOM 427 CA ILE A 30 -5.657 6.994 -7.560 1.00 0.00 C ATOM 428 C ILE A 30 -6.402 5.663 -7.553 1.00 0.00 C ATOM 429 O ILE A 30 -5.788 4.597 -7.593 1.00 0.00 O ATOM 430 CB ILE A 30 -5.628 7.544 -8.998 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.824 6.614 -9.909 1.00 0.00 C ATOM 432 CG2 ILE A 30 -5.042 8.949 -9.016 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.215 6.709 -11.367 1.00 0.00 C ATOM 0 H ILE A 30 -3.842 5.982 -7.288 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.179 7.704 -6.918 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.650 7.592 -9.373 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.764 6.849 -9.810 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.956 5.586 -9.572 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.028 9.324 -10.039 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.653 9.606 -8.397 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.025 8.924 -8.625 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.604 6.022 -11.953 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.267 6.445 -11.480 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.056 7.728 -11.721 1.00 0.00 H new ATOM 445 N GLU A 31 -7.728 5.733 -7.504 1.00 0.00 N ATOM 446 CA GLU A 31 -8.557 4.533 -7.492 1.00 0.00 C ATOM 447 C GLU A 31 -8.130 3.567 -8.593 1.00 0.00 C ATOM 448 O GLU A 31 -8.244 3.871 -9.780 1.00 0.00 O ATOM 449 CB GLU A 31 -10.031 4.902 -7.665 1.00 0.00 C ATOM 450 CG GLU A 31 -10.970 3.709 -7.600 1.00 0.00 C ATOM 451 CD GLU A 31 -12.271 3.949 -8.341 1.00 0.00 C ATOM 452 OE1 GLU A 31 -12.636 5.129 -8.530 1.00 0.00 O ATOM 453 OE2 GLU A 31 -12.924 2.959 -8.730 1.00 0.00 O ATOM 0 H GLU A 31 -8.252 6.608 -7.472 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.425 4.041 -6.529 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.311 5.616 -6.891 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.161 5.404 -8.624 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.472 2.836 -8.022 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.187 3.479 -6.557 1.00 0.00 H new ATOM 460 N GLY A 32 -7.637 2.400 -8.191 1.00 0.00 N ATOM 461 CA GLY A 32 -7.200 1.407 -9.154 1.00 0.00 C ATOM 462 C GLY A 32 -5.691 1.265 -9.197 1.00 0.00 C ATOM 463 O GLY A 32 -5.110 1.076 -10.265 1.00 0.00 O ATOM 0 H GLY A 32 -7.532 2.124 -7.215 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.645 0.444 -8.905 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.564 1.681 -10.144 1.00 0.00 H new ATOM 467 N GLU A 33 -5.056 1.359 -8.033 1.00 0.00 N ATOM 468 CA GLU A 33 -3.606 1.243 -7.943 1.00 0.00 C ATOM 469 C GLU A 33 -3.206 0.261 -6.844 1.00 0.00 C ATOM 470 O GLU A 33 -3.997 -0.046 -5.952 1.00 0.00 O ATOM 471 CB GLU A 33 -2.977 2.611 -7.674 1.00 0.00 C ATOM 472 CG GLU A 33 -3.119 3.585 -8.832 1.00 0.00 C ATOM 473 CD GLU A 33 -2.732 2.970 -10.162 1.00 0.00 C ATOM 474 OE1 GLU A 33 -1.877 2.058 -10.166 1.00 0.00 O ATOM 475 OE2 GLU A 33 -3.281 3.398 -11.198 1.00 0.00 O ATOM 0 H GLU A 33 -5.523 1.515 -7.140 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.238 0.864 -8.897 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.438 3.045 -6.787 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.919 2.477 -7.451 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.150 3.934 -8.884 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.495 4.459 -8.645 1.00 0.00 H new ATOM 482 N VAL A 34 -1.972 -0.227 -6.916 1.00 0.00 N ATOM 483 CA VAL A 34 -1.465 -1.172 -5.929 1.00 0.00 C ATOM 484 C VAL A 34 -0.316 -0.568 -5.129 1.00 0.00 C ATOM 485 O VAL A 34 0.528 0.142 -5.676 1.00 0.00 O ATOM 486 CB VAL A 34 -0.984 -2.475 -6.595 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.457 -3.447 -5.549 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.108 -3.107 -7.402 1.00 0.00 C ATOM 0 H VAL A 34 -1.305 0.017 -7.648 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.291 -1.401 -5.256 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.168 -2.234 -7.277 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.122 -4.362 -6.038 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.379 -2.992 -5.018 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.251 -3.684 -4.840 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.751 -4.026 -7.866 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.946 -3.335 -6.743 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.434 -2.413 -8.177 1.00 0.00 H new ATOM 498 N ILE A 35 -0.289 -0.857 -3.833 1.00 0.00 N ATOM 499 CA ILE A 35 0.758 -0.343 -2.957 1.00 0.00 C ATOM 500 C ILE A 35 1.393 -1.465 -2.143 1.00 0.00 C ATOM 501 O ILE A 35 0.695 -2.322 -1.600 1.00 0.00 O ATOM 502 CB ILE A 35 0.212 0.729 -1.996 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.533 1.813 -2.776 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.346 1.338 -1.184 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.151 2.876 -1.895 1.00 0.00 C ATOM 0 H ILE A 35 -0.980 -1.444 -3.365 1.00 0.00 H new ATOM 0 HA ILE A 35 1.514 0.109 -3.599 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.489 0.256 -1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.158 2.287 -3.473 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.317 1.346 -3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.945 2.094 -0.509 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.838 0.557 -0.603 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.069 1.799 -1.857 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.663 3.611 -2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.867 2.414 -1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.369 3.370 -1.318 1.00 0.00 H new ATOM 517 N ILE A 36 2.719 -1.451 -2.061 1.00 0.00 N ATOM 518 CA ILE A 36 3.448 -2.466 -1.309 1.00 0.00 C ATOM 519 C ILE A 36 3.790 -1.972 0.092 1.00 0.00 C ATOM 520 O ILE A 36 4.707 -1.170 0.271 1.00 0.00 O ATOM 521 CB ILE A 36 4.746 -2.876 -2.030 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.427 -3.469 -3.404 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.528 -3.870 -1.186 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.484 -4.650 -3.349 1.00 0.00 C ATOM 0 H ILE A 36 3.310 -0.749 -2.505 1.00 0.00 H new ATOM 0 HA ILE A 36 2.794 -3.335 -1.235 1.00 0.00 H new ATOM 0 HB ILE A 36 5.361 -1.988 -2.173 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.989 -2.694 -4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.357 -3.779 -3.882 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.443 -4.151 -1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.782 -3.414 -0.229 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.921 -4.759 -1.015 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.303 -5.018 -4.359 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.929 -5.443 -2.748 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.540 -4.341 -2.901 1.00 0.00 H new ATOM 536 N VAL A 37 3.049 -2.457 1.083 1.00 0.00 N ATOM 537 CA VAL A 37 3.276 -2.067 2.469 1.00 0.00 C ATOM 538 C VAL A 37 4.596 -2.628 2.988 1.00 0.00 C ATOM 539 O VAL A 37 4.775 -3.842 3.082 1.00 0.00 O ATOM 540 CB VAL A 37 2.134 -2.548 3.382 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.426 -2.201 4.834 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.808 -1.946 2.938 1.00 0.00 C ATOM 0 H VAL A 37 2.286 -3.121 0.951 1.00 0.00 H new ATOM 0 HA VAL A 37 3.313 -0.978 2.489 1.00 0.00 H new ATOM 0 HB VAL A 37 2.061 -3.633 3.301 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.607 -2.549 5.463 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.353 -2.684 5.144 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.528 -1.121 4.936 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.011 -2.297 3.594 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.867 -0.859 2.988 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.595 -2.251 1.914 1.00 0.00 H new ATOM 552 N THR A 38 5.521 -1.734 3.325 1.00 0.00 N ATOM 553 CA THR A 38 6.825 -2.137 3.834 1.00 0.00 C ATOM 554 C THR A 38 7.006 -1.708 5.285 1.00 0.00 C ATOM 555 O THR A 38 7.472 -2.484 6.119 1.00 0.00 O ATOM 556 CB THR A 38 7.967 -1.544 2.988 1.00 0.00 C ATOM 557 OG1 THR A 38 7.923 -0.113 3.042 1.00 0.00 O ATOM 558 CG2 THR A 38 7.867 -2.005 1.542 1.00 0.00 C ATOM 0 H THR A 38 5.390 -0.725 3.254 1.00 0.00 H new ATOM 0 HA THR A 38 6.865 -3.225 3.772 1.00 0.00 H new ATOM 0 HB THR A 38 8.914 -1.895 3.399 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.653 0.257 2.503 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.684 -1.573 0.965 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.930 -3.092 1.502 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.915 -1.681 1.122 1.00 0.00 H new ATOM 566 N GLY A 39 6.633 -0.467 5.581 1.00 0.00 N ATOM 567 CA GLY A 39 6.763 0.044 6.934 1.00 0.00 C ATOM 568 C GLY A 39 5.475 0.661 7.445 1.00 0.00 C ATOM 569 O GLY A 39 5.362 1.883 7.540 1.00 0.00 O ATOM 0 H GLY A 39 6.243 0.194 4.909 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.063 -0.766 7.598 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.557 0.790 6.963 1.00 0.00 H new ATOM 573 N GLU A 40 4.505 -0.185 7.773 1.00 0.00 N ATOM 574 CA GLU A 40 3.219 0.286 8.275 1.00 0.00 C ATOM 575 C GLU A 40 3.412 1.268 9.428 1.00 0.00 C ATOM 576 O GLU A 40 3.800 0.879 10.529 1.00 0.00 O ATOM 577 CB GLU A 40 2.363 -0.895 8.735 1.00 0.00 C ATOM 578 CG GLU A 40 2.936 -1.633 9.934 1.00 0.00 C ATOM 579 CD GLU A 40 4.429 -1.869 9.814 1.00 0.00 C ATOM 580 OE1 GLU A 40 4.822 -2.859 9.164 1.00 0.00 O ATOM 581 OE2 GLU A 40 5.204 -1.062 10.371 1.00 0.00 O ATOM 0 H GLU A 40 4.584 -1.199 7.701 1.00 0.00 H new ATOM 0 HA GLU A 40 2.707 0.802 7.463 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.365 -0.534 8.984 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.251 -1.596 7.908 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.734 -1.060 10.839 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.428 -2.591 10.043 1.00 0.00 H new ATOM 588 N GLU A 41 3.137 2.541 9.164 1.00 0.00 N ATOM 589 CA GLU A 41 3.281 3.579 10.179 1.00 0.00 C ATOM 590 C GLU A 41 2.401 3.282 11.390 1.00 0.00 C ATOM 591 O GLU A 41 2.851 3.363 12.533 1.00 0.00 O ATOM 592 CB GLU A 41 2.922 4.947 9.596 1.00 0.00 C ATOM 593 CG GLU A 41 3.654 6.102 10.259 1.00 0.00 C ATOM 594 CD GLU A 41 3.769 7.315 9.355 1.00 0.00 C ATOM 595 OE1 GLU A 41 4.648 7.310 8.467 1.00 0.00 O ATOM 596 OE2 GLU A 41 2.982 8.267 9.536 1.00 0.00 O ATOM 0 H GLU A 41 2.814 2.879 8.257 1.00 0.00 H new ATOM 0 HA GLU A 41 4.322 3.593 10.503 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.148 4.949 8.530 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.848 5.104 9.695 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.130 6.383 11.173 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.652 5.775 10.551 1.00 0.00 H new ATOM 603 N ASP A 42 1.144 2.940 11.129 1.00 0.00 N ATOM 604 CA ASP A 42 0.200 2.631 12.196 1.00 0.00 C ATOM 605 C ASP A 42 -0.864 1.649 11.714 1.00 0.00 C ATOM 606 O ASP A 42 -0.800 1.156 10.588 1.00 0.00 O ATOM 607 CB ASP A 42 -0.464 3.910 12.706 1.00 0.00 C ATOM 608 CG ASP A 42 0.547 4.953 13.143 1.00 0.00 C ATOM 609 OD1 ASP A 42 1.327 5.417 12.285 1.00 0.00 O ATOM 610 OD2 ASP A 42 0.559 5.304 14.341 1.00 0.00 O ATOM 0 H ASP A 42 0.756 2.870 10.188 1.00 0.00 H new ATOM 0 HA ASP A 42 0.754 2.168 13.013 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.095 4.326 11.921 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.117 3.667 13.544 1.00 0.00 H new ATOM 615 N GLN A 43 -1.839 1.371 12.572 1.00 0.00 N ATOM 616 CA GLN A 43 -2.915 0.447 12.233 1.00 0.00 C ATOM 617 C GLN A 43 -3.888 1.084 11.246 1.00 0.00 C ATOM 618 O GLN A 43 -4.577 0.387 10.502 1.00 0.00 O ATOM 619 CB GLN A 43 -3.661 0.014 13.496 1.00 0.00 C ATOM 620 CG GLN A 43 -4.614 1.070 14.032 1.00 0.00 C ATOM 621 CD GLN A 43 -5.664 0.492 14.960 1.00 0.00 C ATOM 622 OE1 GLN A 43 -6.660 -0.078 14.511 1.00 0.00 O ATOM 623 NE2 GLN A 43 -5.448 0.635 16.262 1.00 0.00 N ATOM 0 H GLN A 43 -1.907 1.772 13.507 1.00 0.00 H new ATOM 0 HA GLN A 43 -2.472 -0.431 11.763 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.223 -0.895 13.282 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.935 -0.234 14.270 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -4.044 1.832 14.564 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.107 1.567 13.196 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -4.609 1.114 16.590 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -6.121 0.266 16.934 1.00 0.00 H new ATOM 632 N GLU A 44 -3.940 2.412 11.247 1.00 0.00 N ATOM 633 CA GLU A 44 -4.830 3.142 10.352 1.00 0.00 C ATOM 634 C GLU A 44 -4.110 3.529 9.064 1.00 0.00 C ATOM 635 O GLU A 44 -4.647 3.370 7.968 1.00 0.00 O ATOM 636 CB GLU A 44 -5.369 4.396 11.044 1.00 0.00 C ATOM 637 CG GLU A 44 -6.440 4.105 12.082 1.00 0.00 C ATOM 638 CD GLU A 44 -7.452 3.081 11.607 1.00 0.00 C ATOM 639 OE1 GLU A 44 -7.845 3.143 10.422 1.00 0.00 O ATOM 640 OE2 GLU A 44 -7.850 2.218 12.417 1.00 0.00 O ATOM 0 H GLU A 44 -3.377 3.004 11.857 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.664 2.488 10.099 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.542 4.920 11.524 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.778 5.069 10.291 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.967 3.745 12.996 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.957 5.031 12.334 1.00 0.00 H new ATOM 647 N TRP A 45 -2.891 4.039 9.205 1.00 0.00 N ATOM 648 CA TRP A 45 -2.096 4.449 8.053 1.00 0.00 C ATOM 649 C TRP A 45 -0.923 3.500 7.835 1.00 0.00 C ATOM 650 O TRP A 45 -0.256 3.095 8.788 1.00 0.00 O ATOM 651 CB TRP A 45 -1.585 5.878 8.243 1.00 0.00 C ATOM 652 CG TRP A 45 -2.681 6.896 8.318 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.661 6.978 9.264 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.910 7.977 7.407 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.486 8.044 8.998 1.00 0.00 N ATOM 656 CE2 TRP A 45 -4.046 8.673 7.864 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.265 8.425 6.250 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.548 9.792 7.203 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.765 9.534 5.596 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.897 10.208 6.073 1.00 0.00 C ATOM 0 H TRP A 45 -2.432 4.178 10.105 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.735 4.414 7.171 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.992 5.926 9.156 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.920 6.131 7.417 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.772 6.303 10.100 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.294 8.322 9.555 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.391 7.913 5.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.420 10.313 7.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.275 9.888 4.701 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.263 11.072 5.539 1.00 0.00 H new ATOM 671 N TRP A 46 -0.676 3.150 6.578 1.00 0.00 N ATOM 672 CA TRP A 46 0.419 2.248 6.236 1.00 0.00 C ATOM 673 C TRP A 46 1.394 2.916 5.275 1.00 0.00 C ATOM 674 O TRP A 46 1.077 3.938 4.663 1.00 0.00 O ATOM 675 CB TRP A 46 -0.128 0.962 5.615 1.00 0.00 C ATOM 676 CG TRP A 46 -0.718 0.021 6.622 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.641 0.122 7.982 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.471 -1.166 6.348 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.302 -0.930 8.569 1.00 0.00 N ATOM 680 CE2 TRP A 46 -1.820 -1.734 7.589 1.00 0.00 C ATOM 681 CE3 TRP A 46 -1.886 -1.802 5.175 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -2.564 -2.907 7.687 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -2.623 -2.967 5.274 1.00 0.00 C ATOM 684 CH2 TRP A 46 -2.957 -3.510 6.522 1.00 0.00 C ATOM 0 H TRP A 46 -1.219 3.477 5.778 1.00 0.00 H new ATOM 0 HA TRP A 46 0.954 2.001 7.153 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.889 1.218 4.878 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.675 0.454 5.081 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -0.135 0.912 8.517 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.392 -1.087 9.573 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.635 -1.391 4.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -2.822 -3.327 8.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -2.947 -3.468 4.374 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -3.535 -4.421 6.566 1.00 0.00 H new ATOM 695 N ILE A 47 2.582 2.336 5.145 1.00 0.00 N ATOM 696 CA ILE A 47 3.604 2.876 4.256 1.00 0.00 C ATOM 697 C ILE A 47 3.991 1.862 3.185 1.00 0.00 C ATOM 698 O ILE A 47 4.317 0.715 3.489 1.00 0.00 O ATOM 699 CB ILE A 47 4.865 3.291 5.035 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.489 4.175 6.225 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.839 4.014 4.117 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.680 4.635 7.038 1.00 0.00 C ATOM 0 H ILE A 47 2.861 1.491 5.644 1.00 0.00 H new ATOM 0 HA ILE A 47 3.175 3.758 3.780 1.00 0.00 H new ATOM 0 HB ILE A 47 5.352 2.393 5.415 1.00 0.00 H new ATOM 0 HG12 ILE A 47 3.949 5.049 5.861 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.807 3.626 6.874 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.726 4.302 4.682 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.128 3.353 3.300 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.362 4.906 3.711 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.338 5.257 7.865 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.209 3.767 7.432 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.352 5.212 6.404 1.00 0.00 H new ATOM 714 N GLY A 48 3.955 2.294 1.927 1.00 0.00 N ATOM 715 CA GLY A 48 4.307 1.412 0.830 1.00 0.00 C ATOM 716 C GLY A 48 4.619 2.170 -0.445 1.00 0.00 C ATOM 717 O GLY A 48 4.404 3.381 -0.525 1.00 0.00 O ATOM 0 H GLY A 48 3.688 3.239 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.172 0.812 1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.485 0.720 0.646 1.00 0.00 H new ATOM 721 N HIS A 49 5.129 1.459 -1.445 1.00 0.00 N ATOM 722 CA HIS A 49 5.473 2.073 -2.723 1.00 0.00 C ATOM 723 C HIS A 49 4.667 1.450 -3.858 1.00 0.00 C ATOM 724 O HIS A 49 4.406 0.248 -3.860 1.00 0.00 O ATOM 725 CB HIS A 49 6.970 1.920 -3.000 1.00 0.00 C ATOM 726 CG HIS A 49 7.442 0.498 -2.966 1.00 0.00 C ATOM 727 ND1 HIS A 49 6.874 -0.502 -3.726 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.437 -0.087 -2.259 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.498 -1.641 -3.487 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.451 -1.417 -2.601 1.00 0.00 N ATOM 0 H HIS A 49 5.313 0.457 -1.395 1.00 0.00 H new ATOM 0 HA HIS A 49 5.229 3.134 -2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.196 2.346 -3.977 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.529 2.498 -2.264 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.094 -0.381 -4.372 1.00 0.00 H new ATOM 0 HD2 HIS A 49 9.097 0.401 -1.557 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.268 -2.594 -3.940 1.00 0.00 H new ATOM 739 N ILE A 50 4.276 2.278 -4.822 1.00 0.00 N ATOM 740 CA ILE A 50 3.500 1.809 -5.963 1.00 0.00 C ATOM 741 C ILE A 50 4.227 0.686 -6.698 1.00 0.00 C ATOM 742 O ILE A 50 5.253 0.914 -7.336 1.00 0.00 O ATOM 743 CB ILE A 50 3.209 2.951 -6.954 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.431 4.071 -6.260 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.435 2.426 -8.154 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.192 3.589 -5.539 1.00 0.00 C ATOM 0 H ILE A 50 4.484 3.276 -4.835 1.00 0.00 H new ATOM 0 HA ILE A 50 2.556 1.432 -5.569 1.00 0.00 H new ATOM 0 HB ILE A 50 4.157 3.357 -7.307 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.087 4.569 -5.546 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.143 4.816 -7.002 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.237 3.245 -8.846 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.022 1.659 -8.659 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.490 1.998 -7.819 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.691 4.436 -5.071 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.516 3.117 -6.252 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.474 2.866 -4.774 1.00 0.00 H new ATOM 758 N GLU A 51 3.685 -0.523 -6.603 1.00 0.00 N ATOM 759 CA GLU A 51 4.281 -1.681 -7.259 1.00 0.00 C ATOM 760 C GLU A 51 4.925 -1.283 -8.584 1.00 0.00 C ATOM 761 O GLU A 51 6.100 -1.559 -8.823 1.00 0.00 O ATOM 762 CB GLU A 51 3.223 -2.761 -7.498 1.00 0.00 C ATOM 763 CG GLU A 51 3.810 -4.124 -7.829 1.00 0.00 C ATOM 764 CD GLU A 51 2.788 -5.066 -8.435 1.00 0.00 C ATOM 765 OE1 GLU A 51 2.283 -4.765 -9.537 1.00 0.00 O ATOM 766 OE2 GLU A 51 2.493 -6.104 -7.808 1.00 0.00 O ATOM 0 H GLU A 51 2.834 -0.727 -6.078 1.00 0.00 H new ATOM 0 HA GLU A 51 5.055 -2.080 -6.603 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.599 -2.850 -6.609 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.573 -2.447 -8.314 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.641 -3.999 -8.524 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.217 -4.570 -6.922 1.00 0.00 H new ATOM 773 N GLY A 52 4.146 -0.631 -9.442 1.00 0.00 N ATOM 774 CA GLY A 52 4.657 -0.206 -10.732 1.00 0.00 C ATOM 775 C GLY A 52 5.666 0.919 -10.614 1.00 0.00 C ATOM 776 O GLY A 52 6.666 0.941 -11.331 1.00 0.00 O ATOM 0 H GLY A 52 3.171 -0.390 -9.267 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.121 -1.055 -11.233 1.00 0.00 H new ATOM 0 HA3 GLY A 52 3.827 0.119 -11.359 1.00 0.00 H new ATOM 780 N GLN A 53 5.401 1.856 -9.710 1.00 0.00 N ATOM 781 CA GLN A 53 6.294 2.991 -9.503 1.00 0.00 C ATOM 782 C GLN A 53 6.906 2.954 -8.107 1.00 0.00 C ATOM 783 O GLN A 53 6.341 3.466 -7.141 1.00 0.00 O ATOM 784 CB GLN A 53 5.537 4.305 -9.706 1.00 0.00 C ATOM 785 CG GLN A 53 5.474 4.752 -11.158 1.00 0.00 C ATOM 786 CD GLN A 53 4.290 4.163 -11.898 1.00 0.00 C ATOM 787 OE1 GLN A 53 4.454 3.466 -12.901 1.00 0.00 O ATOM 788 NE2 GLN A 53 3.088 4.441 -11.409 1.00 0.00 N ATOM 0 H GLN A 53 4.576 1.852 -9.110 1.00 0.00 H new ATOM 0 HA GLN A 53 7.099 2.926 -10.235 1.00 0.00 H new ATOM 0 HB2 GLN A 53 4.522 4.193 -9.325 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.015 5.086 -9.114 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.418 5.840 -11.197 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.395 4.462 -11.664 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.998 5.023 -10.576 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.254 4.073 -11.866 1.00 0.00 H new ATOM 797 N PRO A 54 8.090 2.334 -7.996 1.00 0.00 N ATOM 798 CA PRO A 54 8.805 2.215 -6.721 1.00 0.00 C ATOM 799 C PRO A 54 9.350 3.554 -6.236 1.00 0.00 C ATOM 800 O PRO A 54 9.452 3.794 -5.034 1.00 0.00 O ATOM 801 CB PRO A 54 9.954 1.258 -7.047 1.00 0.00 C ATOM 802 CG PRO A 54 10.174 1.413 -8.512 1.00 0.00 C ATOM 803 CD PRO A 54 8.822 1.701 -9.106 1.00 0.00 C ATOM 0 HA PRO A 54 8.154 1.865 -5.920 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.852 1.511 -6.483 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.697 0.230 -6.792 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.872 2.225 -8.718 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.603 0.507 -8.940 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.895 2.363 -9.969 1.00 0.00 H new ATOM 0 HD3 PRO A 54 8.329 0.790 -9.444 1.00 0.00 H new ATOM 811 N GLU A 55 9.700 4.424 -7.180 1.00 0.00 N ATOM 812 CA GLU A 55 10.235 5.738 -6.847 1.00 0.00 C ATOM 813 C GLU A 55 9.267 6.509 -5.953 1.00 0.00 C ATOM 814 O GLU A 55 9.651 7.474 -5.291 1.00 0.00 O ATOM 815 CB GLU A 55 10.515 6.537 -8.122 1.00 0.00 C ATOM 816 CG GLU A 55 9.373 6.505 -9.124 1.00 0.00 C ATOM 817 CD GLU A 55 9.318 7.752 -9.986 1.00 0.00 C ATOM 818 OE1 GLU A 55 9.892 8.782 -9.576 1.00 0.00 O ATOM 819 OE2 GLU A 55 8.700 7.696 -11.069 1.00 0.00 O ATOM 0 H GLU A 55 9.622 4.241 -8.180 1.00 0.00 H new ATOM 0 HA GLU A 55 11.169 5.595 -6.304 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.722 7.573 -7.853 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.414 6.145 -8.596 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.481 5.630 -9.764 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.429 6.395 -8.590 1.00 0.00 H new ATOM 826 N ARG A 56 8.011 6.076 -5.940 1.00 0.00 N ATOM 827 CA ARG A 56 6.987 6.726 -5.129 1.00 0.00 C ATOM 828 C ARG A 56 6.705 5.921 -3.863 1.00 0.00 C ATOM 829 O ARG A 56 6.111 4.845 -3.918 1.00 0.00 O ATOM 830 CB ARG A 56 5.699 6.896 -5.937 1.00 0.00 C ATOM 831 CG ARG A 56 5.876 7.725 -7.197 1.00 0.00 C ATOM 832 CD ARG A 56 4.883 7.319 -8.275 1.00 0.00 C ATOM 833 NE ARG A 56 3.611 8.025 -8.142 1.00 0.00 N ATOM 834 CZ ARG A 56 3.427 9.285 -8.521 1.00 0.00 C ATOM 835 NH1 ARG A 56 4.428 9.973 -9.053 1.00 0.00 N ATOM 836 NH2 ARG A 56 2.240 9.859 -8.367 1.00 0.00 N ATOM 0 H ARG A 56 7.677 5.278 -6.481 1.00 0.00 H new ATOM 0 HA ARG A 56 7.358 7.709 -4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.319 5.912 -6.210 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.944 7.365 -5.307 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.746 8.781 -6.960 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.892 7.605 -7.573 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.310 7.524 -9.257 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.708 6.244 -8.221 1.00 0.00 H new ATOM 0 HE ARG A 56 2.821 7.523 -7.736 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.341 9.535 -9.172 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.285 10.940 -9.343 1.00 0.00 H new ATOM 0 HH21 ARG A 56 1.468 9.333 -7.957 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.100 10.826 -8.658 1.00 0.00 H new ATOM 850 N LYS A 57 7.136 6.452 -2.724 1.00 0.00 N ATOM 851 CA LYS A 57 6.930 5.786 -1.444 1.00 0.00 C ATOM 852 C LYS A 57 6.482 6.781 -0.378 1.00 0.00 C ATOM 853 O LYS A 57 7.227 7.689 -0.009 1.00 0.00 O ATOM 854 CB LYS A 57 8.215 5.087 -0.995 1.00 0.00 C ATOM 855 CG LYS A 57 9.459 5.946 -1.147 1.00 0.00 C ATOM 856 CD LYS A 57 9.957 5.959 -2.582 1.00 0.00 C ATOM 857 CE LYS A 57 11.465 6.151 -2.648 1.00 0.00 C ATOM 858 NZ LYS A 57 11.881 6.854 -3.892 1.00 0.00 N ATOM 0 H LYS A 57 7.630 7.342 -2.661 1.00 0.00 H new ATOM 0 HA LYS A 57 6.145 5.041 -1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.113 4.792 0.049 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.342 4.172 -1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.240 6.965 -0.828 1.00 0.00 H new ATOM 0 HG3 LYS A 57 10.244 5.569 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.687 5.023 -3.070 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.463 6.760 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 57 11.797 6.721 -1.780 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.957 5.180 -2.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.383 6.189 -4.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.040 7.220 -4.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.512 7.645 -3.650 1.00 0.00 H new ATOM 872 N GLY A 58 5.260 6.604 0.115 1.00 0.00 N ATOM 873 CA GLY A 58 4.735 7.494 1.134 1.00 0.00 C ATOM 874 C GLY A 58 3.607 6.865 1.928 1.00 0.00 C ATOM 875 O GLY A 58 2.979 5.908 1.477 1.00 0.00 O ATOM 0 H GLY A 58 4.624 5.860 -0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.539 7.778 1.813 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.377 8.410 0.663 1.00 0.00 H new ATOM 879 N VAL A 59 3.350 7.404 3.116 1.00 0.00 N ATOM 880 CA VAL A 59 2.289 6.889 3.975 1.00 0.00 C ATOM 881 C VAL A 59 0.915 7.169 3.379 1.00 0.00 C ATOM 882 O VAL A 59 0.688 8.220 2.780 1.00 0.00 O ATOM 883 CB VAL A 59 2.361 7.504 5.385 1.00 0.00 C ATOM 884 CG1 VAL A 59 2.055 8.994 5.334 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.407 6.788 6.328 1.00 0.00 C ATOM 0 H VAL A 59 3.861 8.196 3.505 1.00 0.00 H new ATOM 0 HA VAL A 59 2.436 5.812 4.049 1.00 0.00 H new ATOM 0 HB VAL A 59 3.374 7.378 5.766 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.111 9.411 6.339 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.782 9.493 4.693 1.00 0.00 H new ATOM 0 HG13 VAL A 59 1.053 9.146 4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.471 7.236 7.320 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.388 6.880 5.953 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.677 5.734 6.388 1.00 0.00 H new ATOM 895 N PHE A 60 -0.002 6.222 3.549 1.00 0.00 N ATOM 896 CA PHE A 60 -1.356 6.365 3.028 1.00 0.00 C ATOM 897 C PHE A 60 -2.377 5.777 3.996 1.00 0.00 C ATOM 898 O PHE A 60 -2.098 4.832 4.735 1.00 0.00 O ATOM 899 CB PHE A 60 -1.476 5.680 1.664 1.00 0.00 C ATOM 900 CG PHE A 60 -1.122 4.221 1.694 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.197 3.817 1.820 1.00 0.00 C ATOM 902 CD2 PHE A 60 -2.109 3.253 1.597 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.525 2.474 1.847 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.786 1.909 1.623 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.467 1.520 1.750 1.00 0.00 C ATOM 0 H PHE A 60 0.169 5.347 4.044 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.563 7.429 2.912 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.497 5.791 1.299 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.826 6.189 0.952 1.00 0.00 H new ATOM 0 HD1 PHE A 60 0.978 4.559 1.898 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -3.142 3.552 1.500 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.557 2.172 1.944 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.564 1.164 1.544 1.00 0.00 H new ATOM 0 HZ PHE A 60 -0.212 0.471 1.773 1.00 0.00 H new ATOM 915 N PRO A 61 -3.590 6.350 3.997 1.00 0.00 N ATOM 916 CA PRO A 61 -4.678 5.900 4.870 1.00 0.00 C ATOM 917 C PRO A 61 -5.216 4.531 4.467 1.00 0.00 C ATOM 918 O PRO A 61 -5.778 4.368 3.384 1.00 0.00 O ATOM 919 CB PRO A 61 -5.753 6.974 4.680 1.00 0.00 C ATOM 920 CG PRO A 61 -5.484 7.544 3.330 1.00 0.00 C ATOM 921 CD PRO A 61 -3.993 7.481 3.143 1.00 0.00 C ATOM 0 HA PRO A 61 -4.350 5.784 5.903 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.754 6.547 4.737 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.689 7.740 5.453 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.999 6.974 2.556 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.843 8.571 3.262 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.726 7.312 2.100 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.510 8.409 3.450 1.00 0.00 H new ATOM 929 N VAL A 62 -5.041 3.549 5.346 1.00 0.00 N ATOM 930 CA VAL A 62 -5.511 2.194 5.081 1.00 0.00 C ATOM 931 C VAL A 62 -7.002 2.181 4.769 1.00 0.00 C ATOM 932 O VAL A 62 -7.497 1.283 4.088 1.00 0.00 O ATOM 933 CB VAL A 62 -5.239 1.263 6.278 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.760 -0.138 5.994 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.754 1.232 6.603 1.00 0.00 C ATOM 0 H VAL A 62 -4.578 3.666 6.247 1.00 0.00 H new ATOM 0 HA VAL A 62 -4.959 1.830 4.214 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.769 1.653 7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.559 -0.782 6.850 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.834 -0.097 5.815 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.260 -0.540 5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.581 0.569 7.451 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.200 0.867 5.738 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.415 2.237 6.853 1.00 0.00 H new ATOM 945 N SER A 63 -7.716 3.183 5.272 1.00 0.00 N ATOM 946 CA SER A 63 -9.153 3.285 5.051 1.00 0.00 C ATOM 947 C SER A 63 -9.459 3.526 3.575 1.00 0.00 C ATOM 948 O SER A 63 -10.573 3.282 3.112 1.00 0.00 O ATOM 949 CB SER A 63 -9.743 4.416 5.896 1.00 0.00 C ATOM 950 OG SER A 63 -9.631 4.130 7.280 1.00 0.00 O ATOM 0 H SER A 63 -7.322 3.936 5.836 1.00 0.00 H new ATOM 0 HA SER A 63 -9.609 2.342 5.351 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.227 5.349 5.671 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.791 4.561 5.635 1.00 0.00 H new ATOM 0 HG SER A 63 -10.013 4.868 7.799 1.00 0.00 H new ATOM 956 N PHE A 64 -8.461 4.007 2.841 1.00 0.00 N ATOM 957 CA PHE A 64 -8.623 4.283 1.419 1.00 0.00 C ATOM 958 C PHE A 64 -8.220 3.073 0.582 1.00 0.00 C ATOM 959 O PHE A 64 -8.592 2.960 -0.586 1.00 0.00 O ATOM 960 CB PHE A 64 -7.785 5.498 1.014 1.00 0.00 C ATOM 961 CG PHE A 64 -8.448 6.811 1.317 1.00 0.00 C ATOM 962 CD1 PHE A 64 -8.941 7.077 2.585 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.578 7.780 0.334 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.552 8.285 2.865 1.00 0.00 C ATOM 965 CE2 PHE A 64 -9.188 8.988 0.610 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.675 9.242 1.877 1.00 0.00 C ATOM 0 H PHE A 64 -7.532 4.214 3.208 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.675 4.498 1.234 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -6.826 5.457 1.531 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.574 5.444 -0.054 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -8.847 6.333 3.362 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.198 7.588 -0.659 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -9.933 8.480 3.856 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -9.284 9.734 -0.165 1.00 0.00 H new ATOM 0 HZ PHE A 64 -10.151 10.187 2.095 1.00 0.00 H new ATOM 976 N VAL A 65 -7.457 2.169 1.188 1.00 0.00 N ATOM 977 CA VAL A 65 -7.004 0.965 0.499 1.00 0.00 C ATOM 978 C VAL A 65 -7.641 -0.284 1.099 1.00 0.00 C ATOM 979 O VAL A 65 -8.098 -0.273 2.243 1.00 0.00 O ATOM 980 CB VAL A 65 -5.472 0.826 0.562 1.00 0.00 C ATOM 981 CG1 VAL A 65 -4.800 2.081 0.023 1.00 0.00 C ATOM 982 CG2 VAL A 65 -5.020 0.540 1.985 1.00 0.00 C ATOM 0 H VAL A 65 -7.139 2.247 2.154 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.311 1.062 -0.542 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.175 -0.015 -0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.717 1.965 0.075 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.099 2.237 -1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.102 2.941 0.621 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.934 0.445 2.010 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.328 1.358 2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.474 -0.389 2.331 1.00 0.00 H new ATOM 992 N HIS A 66 -7.668 -1.360 0.319 1.00 0.00 N ATOM 993 CA HIS A 66 -8.249 -2.618 0.774 1.00 0.00 C ATOM 994 C HIS A 66 -7.293 -3.780 0.520 1.00 0.00 C ATOM 995 O HIS A 66 -6.903 -4.039 -0.619 1.00 0.00 O ATOM 996 CB HIS A 66 -9.580 -2.875 0.067 1.00 0.00 C ATOM 997 CG HIS A 66 -9.435 -3.573 -1.251 1.00 0.00 C ATOM 998 ND1 HIS A 66 -10.148 -4.703 -1.586 1.00 0.00 N ATOM 999 CD2 HIS A 66 -8.652 -3.292 -2.319 1.00 0.00 C ATOM 1000 CE1 HIS A 66 -9.810 -5.089 -2.804 1.00 0.00 C ATOM 1001 NE2 HIS A 66 -8.904 -4.249 -3.271 1.00 0.00 N ATOM 0 H HIS A 66 -7.295 -1.386 -0.630 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.425 -2.542 1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.217 -3.474 0.717 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.088 -1.924 -0.089 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -10.830 -5.169 -0.988 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.958 -2.469 -2.406 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.207 -5.946 -3.328 1.00 0.00 H new ATOM 1010 N ILE A 67 -6.918 -4.475 1.589 1.00 0.00 N ATOM 1011 CA ILE A 67 -6.008 -5.608 1.481 1.00 0.00 C ATOM 1012 C ILE A 67 -6.526 -6.636 0.481 1.00 0.00 C ATOM 1013 O ILE A 67 -7.638 -7.146 0.617 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.800 -6.295 2.844 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.147 -5.328 3.833 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.955 -7.549 2.683 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -5.047 -5.876 5.239 1.00 0.00 C ATOM 0 H ILE A 67 -7.230 -4.273 2.539 1.00 0.00 H new ATOM 0 HA ILE A 67 -5.054 -5.214 1.132 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.773 -6.586 3.239 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.147 -5.078 3.478 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -5.719 -4.401 3.853 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.817 -8.022 3.655 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -5.458 -8.243 2.010 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.983 -7.282 2.269 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -4.574 -5.136 5.885 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -6.046 -6.100 5.614 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -4.449 -6.787 5.233 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.711 -6.938 -0.524 1.00 0.00 N ATOM 1030 CA LEU A 68 -6.086 -7.908 -1.548 1.00 0.00 C ATOM 1031 C LEU A 68 -6.121 -9.320 -0.974 1.00 0.00 C ATOM 1032 O LEU A 68 -5.231 -9.718 -0.223 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.104 -7.846 -2.720 1.00 0.00 C ATOM 1034 CG LEU A 68 -4.727 -6.446 -3.206 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -3.440 -6.491 -4.015 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -5.857 -5.846 -4.032 1.00 0.00 C ATOM 0 H LEU A 68 -4.787 -6.526 -0.652 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.085 -7.656 -1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.191 -8.367 -2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.533 -8.396 -3.557 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.563 -5.811 -2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.187 -5.486 -4.353 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -2.633 -6.879 -3.393 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.576 -7.141 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -5.572 -4.850 -4.370 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.052 -6.480 -4.897 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -6.757 -5.778 -3.422 1.00 0.00 H new