USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot 180:sc= 0.00132 USER MOD Set 1.2: A 63 ASN : amide:sc= -0.164 X(o=-0.16,f=-0.47) USER MOD Set 2.1: A 24 LYS NZ :NH3+ 145:sc= 1.24 (180deg=0) USER MOD Set 2.2: A 30 THR OG1 : rot -179:sc= 1.01 USER MOD Single : A 22 LYS NZ :NH3+ -135:sc=-0.00292 (180deg=-0.705) USER MOD Single : A 25 ASN : amide:sc= -0.46 X(o=-0.46,f=-0.00081) USER MOD Single : A 26 LYS NZ :NH3+ 155:sc= -0.0264 (180deg=-0.267) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= -0.0271 (180deg=-0.231) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -87:sc= 0.342! USER MOD Single : A 50 GLN : amide:sc= -0.304 K(o=-0.3,f=-2.6!) USER MOD Single : A 51 HIS : no HD1:sc= -1.97! C(o=-2!,f=-2!) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot 180:sc= -0.0855 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.447 F(o=-1.5,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.973 -5.491 10.948 1.00 0.00 N ATOM 162 CA GLU A 15 -8.818 -4.262 10.189 1.00 0.00 C ATOM 163 C GLU A 15 -7.379 -3.753 10.291 1.00 0.00 C ATOM 164 O GLU A 15 -6.764 -3.824 11.354 1.00 0.00 O ATOM 165 CB GLU A 15 -9.810 -3.197 10.663 1.00 0.00 C ATOM 166 CG GLU A 15 -9.430 -2.670 12.048 1.00 0.00 C ATOM 167 CD GLU A 15 -10.607 -2.785 13.020 1.00 0.00 C ATOM 168 OE1 GLU A 15 -10.878 -3.927 13.450 1.00 0.00 O ATOM 169 OE2 GLU A 15 -11.207 -1.728 13.310 1.00 0.00 O ATOM 0 HA GLU A 15 -9.035 -4.475 9.142 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.832 -2.373 9.950 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.815 -3.619 10.694 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.579 -3.231 12.434 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.117 -1.629 11.972 1.00 0.00 H new ATOM 174 N VAL A 16 -6.882 -3.252 9.169 1.00 0.00 N ATOM 175 CA VAL A 16 -5.526 -2.732 9.118 1.00 0.00 C ATOM 176 C VAL A 16 -5.466 -1.400 9.870 1.00 0.00 C ATOM 177 O VAL A 16 -6.117 -0.433 9.478 1.00 0.00 O ATOM 178 CB VAL A 16 -5.063 -2.620 7.665 1.00 0.00 C ATOM 179 CG1 VAL A 16 -3.929 -1.601 7.528 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.643 -3.984 7.116 1.00 0.00 C ATOM 0 H VAL A 16 -7.394 -3.195 8.289 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.836 -3.415 9.613 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.906 -2.266 7.072 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.618 -1.541 6.485 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.277 -0.623 7.860 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.083 -1.913 8.141 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.318 -3.875 6.081 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.822 -4.380 7.714 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.489 -4.670 7.161 1.00 0.00 H new ATOM 190 N GLU A 17 -4.679 -1.394 10.937 1.00 0.00 N ATOM 191 CA GLU A 17 -4.526 -0.198 11.745 1.00 0.00 C ATOM 192 C GLU A 17 -3.769 0.879 10.964 1.00 0.00 C ATOM 193 O GLU A 17 -4.238 2.010 10.845 1.00 0.00 O ATOM 194 CB GLU A 17 -3.821 -0.515 13.066 1.00 0.00 C ATOM 195 CG GLU A 17 -3.209 0.747 13.678 1.00 0.00 C ATOM 196 CD GLU A 17 -2.812 0.511 15.137 1.00 0.00 C ATOM 197 OE1 GLU A 17 -2.572 -0.668 15.476 1.00 0.00 O ATOM 198 OE2 GLU A 17 -2.757 1.515 15.879 1.00 0.00 O ATOM 0 H GLU A 17 -4.141 -2.199 11.259 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.519 0.185 11.983 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.532 -0.955 13.765 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.040 -1.257 12.897 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.333 1.047 13.103 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.924 1.567 13.620 1.00 0.00 H new ATOM 203 N ARG A 18 -2.610 0.488 10.454 1.00 0.00 N ATOM 204 CA ARG A 18 -1.784 1.406 9.688 1.00 0.00 C ATOM 205 C ARG A 18 -0.475 0.726 9.278 1.00 0.00 C ATOM 206 O ARG A 18 -0.122 -0.322 9.817 1.00 0.00 O ATOM 207 CB ARG A 18 -1.465 2.666 10.495 1.00 0.00 C ATOM 208 CG ARG A 18 -0.224 2.459 11.365 1.00 0.00 C ATOM 209 CD ARG A 18 0.016 3.667 12.274 1.00 0.00 C ATOM 210 NE ARG A 18 -1.116 3.826 13.214 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.358 4.940 13.917 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.549 6.000 13.792 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.410 4.993 14.746 1.00 0.00 N ATOM 0 H ARG A 18 -2.224 -0.451 10.556 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.344 1.691 8.798 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.303 3.505 9.818 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.316 2.924 11.125 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.346 1.562 11.971 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.647 2.298 10.730 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.945 3.536 12.829 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.129 4.569 11.672 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.752 3.038 13.334 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.252 5.959 13.161 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.733 6.848 14.327 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.026 4.185 14.841 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.595 5.841 15.282 1.00 0.00 H new ATOM 224 N ILE A 19 0.207 1.350 8.330 1.00 0.00 N ATOM 225 CA ILE A 19 1.469 0.818 7.842 1.00 0.00 C ATOM 226 C ILE A 19 2.615 1.389 8.679 1.00 0.00 C ATOM 227 O ILE A 19 2.764 2.605 8.786 1.00 0.00 O ATOM 228 CB ILE A 19 1.614 1.077 6.342 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.285 0.858 5.615 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.740 0.228 5.745 1.00 0.00 C ATOM 231 CD1 ILE A 19 -0.057 -0.631 5.537 1.00 0.00 C ATOM 0 H ILE A 19 -0.090 2.219 7.886 1.00 0.00 H new ATOM 0 HA ILE A 19 1.498 -0.265 7.959 1.00 0.00 H new ATOM 0 HB ILE A 19 1.889 2.122 6.202 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.511 1.391 6.135 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.343 1.275 4.610 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.822 0.431 4.677 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.682 0.476 6.235 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.519 -0.828 5.897 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.006 -0.760 5.016 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.729 -1.157 4.995 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.138 -1.039 6.545 1.00 0.00 H new ATOM 242 N VAL A 20 3.396 0.483 9.251 1.00 0.00 N ATOM 243 CA VAL A 20 4.524 0.881 10.075 1.00 0.00 C ATOM 244 C VAL A 20 5.817 0.725 9.271 1.00 0.00 C ATOM 245 O VAL A 20 6.832 1.337 9.597 1.00 0.00 O ATOM 246 CB VAL A 20 4.529 0.078 11.378 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.574 1.007 12.593 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.324 -0.861 11.448 1.00 0.00 C ATOM 0 H VAL A 20 3.269 -0.525 9.160 1.00 0.00 H new ATOM 0 HA VAL A 20 4.441 1.931 10.356 1.00 0.00 H new ATOM 0 HB VAL A 20 5.430 -0.535 11.392 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.577 0.412 13.506 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.478 1.615 12.553 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.699 1.657 12.586 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.352 -1.420 12.384 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.405 -0.277 11.401 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.355 -1.556 10.609 1.00 0.00 H new ATOM 258 N ASP A 21 5.736 -0.098 8.236 1.00 0.00 N ATOM 259 CA ASP A 21 6.888 -0.341 7.384 1.00 0.00 C ATOM 260 C ASP A 21 6.420 -0.980 6.073 1.00 0.00 C ATOM 261 O ASP A 21 5.239 -1.282 5.912 1.00 0.00 O ATOM 262 CB ASP A 21 7.874 -1.302 8.051 1.00 0.00 C ATOM 263 CG ASP A 21 9.348 -1.034 7.740 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.596 -0.245 6.802 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.194 -1.622 8.447 1.00 0.00 O ATOM 0 H ASP A 21 4.892 -0.604 7.968 1.00 0.00 H new ATOM 0 HA ASP A 21 7.381 0.614 7.203 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.731 -1.254 9.131 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.632 -2.319 7.743 1.00 0.00 H new ATOM 269 N LYS A 22 7.372 -1.166 5.171 1.00 0.00 N ATOM 270 CA LYS A 22 7.073 -1.763 3.880 1.00 0.00 C ATOM 271 C LYS A 22 8.381 -2.045 3.138 1.00 0.00 C ATOM 272 O LYS A 22 9.228 -1.163 3.008 1.00 0.00 O ATOM 273 CB LYS A 22 6.098 -0.882 3.096 1.00 0.00 C ATOM 274 CG LYS A 22 5.956 -1.372 1.653 1.00 0.00 C ATOM 275 CD LYS A 22 6.235 -0.242 0.660 1.00 0.00 C ATOM 276 CE LYS A 22 7.060 -0.746 -0.526 1.00 0.00 C ATOM 277 NZ LYS A 22 8.437 -1.080 -0.095 1.00 0.00 N ATOM 0 H LYS A 22 8.351 -0.914 5.308 1.00 0.00 H new ATOM 0 HA LYS A 22 6.568 -2.720 4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.123 -0.889 3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.450 0.150 3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.647 -2.196 1.475 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.950 -1.760 1.494 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.293 0.173 0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.769 0.565 1.162 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.585 -1.626 -0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.091 0.016 -1.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.118 -0.694 -0.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.617 -0.668 0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.544 -2.113 -0.045 1.00 0.00 H new ATOM 287 N ARG A 23 8.503 -3.279 2.669 1.00 0.00 N ATOM 288 CA ARG A 23 9.694 -3.688 1.944 1.00 0.00 C ATOM 289 C ARG A 23 9.362 -4.831 0.982 1.00 0.00 C ATOM 290 O ARG A 23 8.217 -5.276 0.912 1.00 0.00 O ATOM 291 CB ARG A 23 10.795 -4.142 2.904 1.00 0.00 C ATOM 292 CG ARG A 23 11.961 -3.150 2.909 1.00 0.00 C ATOM 293 CD ARG A 23 12.956 -3.468 1.791 1.00 0.00 C ATOM 294 NE ARG A 23 14.212 -2.715 2.002 1.00 0.00 N ATOM 295 CZ ARG A 23 15.310 -2.858 1.248 1.00 0.00 C ATOM 296 NH1 ARG A 23 15.312 -3.726 0.226 1.00 0.00 N ATOM 297 NH2 ARG A 23 16.405 -2.132 1.513 1.00 0.00 N ATOM 0 H ARG A 23 7.797 -4.008 2.777 1.00 0.00 H new ATOM 0 HA ARG A 23 10.052 -2.826 1.381 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.389 -4.236 3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.154 -5.129 2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.581 -2.136 2.785 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.468 -3.185 3.873 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.163 -4.538 1.771 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.525 -3.208 0.824 1.00 0.00 H new ATOM 0 HE ARG A 23 14.244 -2.045 2.770 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.478 -4.277 0.023 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.148 -3.835 -0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.403 -1.470 2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.241 -2.241 0.939 1.00 0.00 H new ATOM 308 N LYS A 24 10.385 -5.274 0.266 1.00 0.00 N ATOM 309 CA LYS A 24 10.216 -6.358 -0.689 1.00 0.00 C ATOM 310 C LYS A 24 11.101 -7.536 -0.278 1.00 0.00 C ATOM 311 O LYS A 24 12.081 -7.358 0.444 1.00 0.00 O ATOM 312 CB LYS A 24 10.474 -5.862 -2.113 1.00 0.00 C ATOM 313 CG LYS A 24 9.240 -6.062 -2.995 1.00 0.00 C ATOM 314 CD LYS A 24 9.494 -5.554 -4.417 1.00 0.00 C ATOM 315 CE LYS A 24 9.542 -4.025 -4.451 1.00 0.00 C ATOM 316 NZ LYS A 24 8.192 -3.469 -4.690 1.00 0.00 N ATOM 0 H LYS A 24 11.333 -4.903 0.327 1.00 0.00 H new ATOM 0 HA LYS A 24 9.186 -6.715 -0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.742 -4.806 -2.091 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.322 -6.397 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.977 -7.119 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.390 -5.534 -2.563 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.435 -5.960 -4.790 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.707 -5.912 -5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.936 -3.647 -3.508 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.222 -3.694 -5.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.084 -2.579 -4.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.067 -3.286 -5.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.474 -4.150 -4.370 1.00 0.00 H new ATOM 326 N ASN A 25 10.725 -8.712 -0.757 1.00 0.00 N ATOM 327 CA ASN A 25 11.472 -9.919 -0.448 1.00 0.00 C ATOM 328 C ASN A 25 12.350 -10.289 -1.645 1.00 0.00 C ATOM 329 O ASN A 25 12.221 -9.704 -2.719 1.00 0.00 O ATOM 330 CB ASN A 25 10.532 -11.094 -0.171 1.00 0.00 C ATOM 331 CG ASN A 25 9.387 -10.673 0.751 1.00 0.00 C ATOM 332 OD1 ASN A 25 9.581 -10.044 1.779 1.00 0.00 O ATOM 333 ND2 ASN A 25 8.184 -11.054 0.329 1.00 0.00 N ATOM 0 H ASN A 25 9.913 -8.855 -1.357 1.00 0.00 H new ATOM 0 HA ASN A 25 12.076 -9.724 0.438 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.128 -11.470 -1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.090 -11.911 0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.355 -10.822 0.875 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.091 -11.578 -0.541 1.00 0.00 H new ATOM 339 N LYS A 26 13.225 -11.259 -1.419 1.00 0.00 N ATOM 340 CA LYS A 26 14.125 -11.714 -2.465 1.00 0.00 C ATOM 341 C LYS A 26 13.311 -12.070 -3.711 1.00 0.00 C ATOM 342 O LYS A 26 13.795 -11.929 -4.834 1.00 0.00 O ATOM 343 CB LYS A 26 15.003 -12.859 -1.957 1.00 0.00 C ATOM 344 CG LYS A 26 14.148 -14.022 -1.446 1.00 0.00 C ATOM 345 CD LYS A 26 13.819 -14.998 -2.577 1.00 0.00 C ATOM 346 CE LYS A 26 14.415 -16.379 -2.300 1.00 0.00 C ATOM 347 NZ LYS A 26 13.796 -16.979 -1.097 1.00 0.00 N ATOM 0 H LYS A 26 13.329 -11.742 -0.527 1.00 0.00 H new ATOM 0 HA LYS A 26 14.813 -10.918 -2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.654 -13.207 -2.760 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.649 -12.499 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.678 -14.546 -0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.225 -13.637 -1.013 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.738 -15.080 -2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.208 -14.613 -3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.257 -17.029 -3.160 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.492 -16.295 -2.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.867 -18.015 -1.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.291 -16.641 -0.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.795 -16.703 -1.048 1.00 0.00 H new ATOM 357 N LYS A 27 12.091 -12.527 -3.473 1.00 0.00 N ATOM 358 CA LYS A 27 11.206 -12.903 -4.562 1.00 0.00 C ATOM 359 C LYS A 27 10.809 -11.652 -5.347 1.00 0.00 C ATOM 360 O LYS A 27 10.769 -11.673 -6.577 1.00 0.00 O ATOM 361 CB LYS A 27 10.013 -13.701 -4.032 1.00 0.00 C ATOM 362 CG LYS A 27 10.430 -15.122 -3.649 1.00 0.00 C ATOM 363 CD LYS A 27 9.330 -16.128 -3.991 1.00 0.00 C ATOM 364 CE LYS A 27 9.001 -17.012 -2.787 1.00 0.00 C ATOM 365 NZ LYS A 27 7.659 -17.619 -2.940 1.00 0.00 N ATOM 0 H LYS A 27 11.694 -12.646 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 27 11.720 -13.566 -5.258 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.590 -13.196 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.231 -13.740 -4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.348 -15.389 -4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.648 -15.165 -2.582 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.434 -15.597 -4.312 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.649 -16.750 -4.827 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.752 -17.796 -2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.036 -16.419 -1.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.452 -18.216 -2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.944 -16.867 -3.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.637 -18.201 -3.802 1.00 0.00 H new ATOM 375 N GLY A 28 10.526 -10.591 -4.605 1.00 0.00 N ATOM 376 CA GLY A 28 10.134 -9.333 -5.218 1.00 0.00 C ATOM 377 C GLY A 28 8.703 -8.956 -4.827 1.00 0.00 C ATOM 378 O GLY A 28 8.115 -8.047 -5.412 1.00 0.00 O ATOM 0 H GLY A 28 10.560 -10.577 -3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.819 -8.544 -4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.210 -9.413 -6.302 1.00 0.00 H new ATOM 382 N LYS A 29 8.183 -9.674 -3.842 1.00 0.00 N ATOM 383 CA LYS A 29 6.833 -9.427 -3.367 1.00 0.00 C ATOM 384 C LYS A 29 6.844 -8.231 -2.414 1.00 0.00 C ATOM 385 O LYS A 29 7.713 -8.128 -1.550 1.00 0.00 O ATOM 386 CB LYS A 29 6.240 -10.697 -2.753 1.00 0.00 C ATOM 387 CG LYS A 29 6.255 -11.850 -3.758 1.00 0.00 C ATOM 388 CD LYS A 29 4.973 -11.867 -4.593 1.00 0.00 C ATOM 389 CE LYS A 29 4.219 -13.186 -4.414 1.00 0.00 C ATOM 390 NZ LYS A 29 2.889 -13.116 -5.062 1.00 0.00 N ATOM 0 H LYS A 29 8.673 -10.427 -3.360 1.00 0.00 H new ATOM 0 HA LYS A 29 6.178 -9.167 -4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.808 -10.976 -1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.217 -10.505 -2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.120 -11.753 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.361 -12.797 -3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.333 -11.035 -4.299 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.218 -11.724 -5.645 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.797 -14.003 -4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.102 -13.403 -3.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.391 -14.020 -4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.333 -12.349 -4.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.007 -12.930 -6.078 1.00 0.00 H new ATOM 400 N THR A 30 5.867 -7.356 -2.602 1.00 0.00 N ATOM 401 CA THR A 30 5.753 -6.170 -1.769 1.00 0.00 C ATOM 402 C THR A 30 4.997 -6.496 -0.479 1.00 0.00 C ATOM 403 O THR A 30 3.894 -7.038 -0.521 1.00 0.00 O ATOM 404 CB THR A 30 5.088 -5.071 -2.601 1.00 0.00 C ATOM 405 OG1 THR A 30 6.028 -4.805 -3.638 1.00 0.00 O ATOM 406 CG2 THR A 30 4.986 -3.745 -1.844 1.00 0.00 C ATOM 0 H THR A 30 5.147 -7.444 -3.319 1.00 0.00 H new ATOM 0 HA THR A 30 6.733 -5.812 -1.454 1.00 0.00 H new ATOM 0 HB THR A 30 4.092 -5.396 -2.902 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.684 -4.093 -4.217 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.507 -3.000 -2.479 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.394 -3.887 -0.940 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.985 -3.403 -1.573 1.00 0.00 H new ATOM 414 N GLU A 31 5.622 -6.152 0.637 1.00 0.00 N ATOM 415 CA GLU A 31 5.024 -6.400 1.938 1.00 0.00 C ATOM 416 C GLU A 31 4.941 -5.101 2.741 1.00 0.00 C ATOM 417 O GLU A 31 5.866 -4.291 2.714 1.00 0.00 O ATOM 418 CB GLU A 31 5.803 -7.470 2.705 1.00 0.00 C ATOM 419 CG GLU A 31 5.521 -8.864 2.140 1.00 0.00 C ATOM 420 CD GLU A 31 4.342 -9.521 2.864 1.00 0.00 C ATOM 421 OE1 GLU A 31 4.598 -10.140 3.920 1.00 0.00 O ATOM 422 OE2 GLU A 31 3.213 -9.389 2.346 1.00 0.00 O ATOM 0 H GLU A 31 6.537 -5.703 0.667 1.00 0.00 H new ATOM 0 HA GLU A 31 4.012 -6.774 1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.871 -7.259 2.647 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.529 -7.439 3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.303 -8.791 1.074 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.409 -9.488 2.242 1.00 0.00 H new ATOM 427 N TYR A 32 3.825 -4.943 3.438 1.00 0.00 N ATOM 428 CA TYR A 32 3.610 -3.756 4.248 1.00 0.00 C ATOM 429 C TYR A 32 3.387 -4.127 5.716 1.00 0.00 C ATOM 430 O TYR A 32 2.448 -4.852 6.040 1.00 0.00 O ATOM 431 CB TYR A 32 2.341 -3.098 3.702 1.00 0.00 C ATOM 432 CG TYR A 32 2.564 -2.277 2.430 1.00 0.00 C ATOM 433 CD1 TYR A 32 2.998 -0.969 2.520 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.332 -2.844 1.194 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.208 -0.197 1.323 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.542 -2.072 -0.003 1.00 0.00 C ATOM 437 CZ TYR A 32 2.970 -0.786 0.121 1.00 0.00 C ATOM 438 OH TYR A 32 3.167 -0.056 -1.010 1.00 0.00 O ATOM 0 H TYR A 32 3.060 -5.617 3.458 1.00 0.00 H new ATOM 0 HA TYR A 32 4.477 -3.097 4.201 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.602 -3.872 3.497 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.920 -2.450 4.471 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.180 -0.525 3.488 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.993 -3.867 1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.547 0.827 1.379 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.364 -2.503 -0.977 1.00 0.00 H new ATOM 0 HH TYR A 32 2.959 -0.605 -1.794 1.00 0.00 H new ATOM 447 N LEU A 33 4.265 -3.613 6.563 1.00 0.00 N ATOM 448 CA LEU A 33 4.176 -3.880 7.988 1.00 0.00 C ATOM 449 C LEU A 33 2.973 -3.135 8.568 1.00 0.00 C ATOM 450 O LEU A 33 2.987 -1.909 8.668 1.00 0.00 O ATOM 451 CB LEU A 33 5.499 -3.546 8.680 1.00 0.00 C ATOM 452 CG LEU A 33 5.537 -3.762 10.195 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.452 -5.249 10.539 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.771 -3.099 10.811 1.00 0.00 C ATOM 0 H LEU A 33 5.043 -3.012 6.290 1.00 0.00 H new ATOM 0 HA LEU A 33 4.010 -4.942 8.167 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.286 -4.150 8.227 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.740 -2.503 8.476 1.00 0.00 H new ATOM 0 HG LEU A 33 4.661 -3.282 10.632 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.481 -5.374 11.621 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.520 -5.659 10.151 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.295 -5.775 10.090 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.775 -3.267 11.888 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.672 -3.529 10.374 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.747 -2.028 10.611 1.00 0.00 H new ATOM 465 N VAL A 34 1.961 -3.905 8.936 1.00 0.00 N ATOM 466 CA VAL A 34 0.752 -3.332 9.504 1.00 0.00 C ATOM 467 C VAL A 34 0.542 -3.891 10.913 1.00 0.00 C ATOM 468 O VAL A 34 0.826 -5.060 11.171 1.00 0.00 O ATOM 469 CB VAL A 34 -0.436 -3.592 8.575 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.214 -4.854 7.739 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.742 -3.682 9.367 1.00 0.00 C ATOM 0 H VAL A 34 1.953 -4.922 8.852 1.00 0.00 H new ATOM 0 HA VAL A 34 0.847 -2.250 9.594 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.516 -2.747 7.891 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.073 -5.015 7.088 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.684 -4.735 7.132 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.094 -5.712 8.400 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.570 -3.867 8.683 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.676 -4.498 10.086 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.912 -2.745 9.897 1.00 0.00 H new ATOM 481 N ARG A 35 0.045 -3.029 11.789 1.00 0.00 N ATOM 482 CA ARG A 35 -0.206 -3.421 13.165 1.00 0.00 C ATOM 483 C ARG A 35 -1.583 -4.077 13.286 1.00 0.00 C ATOM 484 O ARG A 35 -2.328 -4.151 12.310 1.00 0.00 O ATOM 485 CB ARG A 35 -0.140 -2.214 14.102 1.00 0.00 C ATOM 486 CG ARG A 35 0.879 -2.443 15.221 1.00 0.00 C ATOM 487 CD ARG A 35 0.402 -1.816 16.532 1.00 0.00 C ATOM 488 NE ARG A 35 1.567 -1.411 17.352 1.00 0.00 N ATOM 489 CZ ARG A 35 1.490 -0.605 18.419 1.00 0.00 C ATOM 490 NH1 ARG A 35 0.305 -0.113 18.804 1.00 0.00 N ATOM 491 NH2 ARG A 35 2.599 -0.291 19.104 1.00 0.00 N ATOM 0 H ARG A 35 -0.190 -2.061 11.572 1.00 0.00 H new ATOM 0 HA ARG A 35 0.567 -4.133 13.454 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.131 -1.323 13.535 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.124 -2.030 14.533 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.037 -3.512 15.361 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.840 -2.014 14.937 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.225 -0.949 16.323 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.212 -2.528 17.084 1.00 0.00 H new ATOM 0 HE ARG A 35 2.485 -1.768 17.088 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.540 -0.352 18.284 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.247 0.501 19.617 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.502 -0.666 18.813 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.540 0.323 19.916 1.00 0.00 H new ATOM 502 N TRP A 36 -1.879 -4.538 14.493 1.00 0.00 N ATOM 503 CA TRP A 36 -3.152 -5.186 14.754 1.00 0.00 C ATOM 504 C TRP A 36 -3.374 -5.201 16.268 1.00 0.00 C ATOM 505 O TRP A 36 -2.415 -5.222 17.039 1.00 0.00 O ATOM 506 CB TRP A 36 -3.196 -6.583 14.132 1.00 0.00 C ATOM 507 CG TRP A 36 -2.440 -6.697 12.806 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.137 -6.946 12.617 1.00 0.00 C ATOM 509 CD2 TRP A 36 -2.999 -6.554 11.483 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.816 -6.974 11.276 1.00 0.00 N ATOM 511 CE2 TRP A 36 -1.985 -6.728 10.563 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.318 -6.286 11.076 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.184 -6.654 9.179 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.500 -6.215 9.690 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.489 -6.388 8.751 1.00 0.00 C ATOM 0 H TRP A 36 -1.259 -4.475 15.300 1.00 0.00 H new ATOM 0 HA TRP A 36 -3.967 -4.633 14.287 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.777 -7.298 14.840 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.236 -6.865 13.971 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.427 -7.105 13.415 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.108 -7.144 10.880 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.127 -6.146 11.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.373 -6.795 8.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.496 -6.012 9.324 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.710 -6.317 7.696 1.00 0.00 H new ATOM 525 N LYS A 37 -4.643 -5.188 16.650 1.00 0.00 N ATOM 526 CA LYS A 37 -5.001 -5.200 18.057 1.00 0.00 C ATOM 527 C LYS A 37 -4.625 -6.552 18.664 1.00 0.00 C ATOM 528 O LYS A 37 -4.756 -7.587 18.011 1.00 0.00 O ATOM 529 CB LYS A 37 -6.476 -4.833 18.237 1.00 0.00 C ATOM 530 CG LYS A 37 -7.303 -6.060 18.625 1.00 0.00 C ATOM 531 CD LYS A 37 -8.801 -5.767 18.526 1.00 0.00 C ATOM 532 CE LYS A 37 -9.596 -6.636 19.503 1.00 0.00 C ATOM 533 NZ LYS A 37 -9.387 -6.177 20.894 1.00 0.00 N ATOM 0 H LYS A 37 -5.436 -5.169 16.008 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.438 -4.440 18.600 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.573 -4.067 19.006 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.864 -4.406 17.312 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.049 -6.895 17.972 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.055 -6.363 19.642 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.984 -4.714 18.739 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.145 -5.951 17.508 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.657 -6.594 19.256 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.287 -7.677 19.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.169 -6.514 21.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.488 -6.557 21.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.357 -5.138 20.916 1.00 0.00 H new ATOM 543 N GLY A 38 -4.168 -6.501 19.907 1.00 0.00 N ATOM 544 CA GLY A 38 -3.772 -7.710 20.609 1.00 0.00 C ATOM 545 C GLY A 38 -2.290 -8.016 20.383 1.00 0.00 C ATOM 546 O GLY A 38 -1.565 -8.326 21.327 1.00 0.00 O ATOM 0 H GLY A 38 -4.063 -5.641 20.446 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.964 -7.595 21.676 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.377 -8.549 20.265 1.00 0.00 H new ATOM 550 N TYR A 39 -1.883 -7.917 19.126 1.00 0.00 N ATOM 551 CA TYR A 39 -0.500 -8.179 18.764 1.00 0.00 C ATOM 552 C TYR A 39 0.369 -6.940 18.990 1.00 0.00 C ATOM 553 O TYR A 39 0.034 -5.849 18.531 1.00 0.00 O ATOM 554 CB TYR A 39 -0.511 -8.514 17.272 1.00 0.00 C ATOM 555 CG TYR A 39 -1.265 -9.800 16.928 1.00 0.00 C ATOM 556 CD1 TYR A 39 -0.681 -11.027 17.166 1.00 0.00 C ATOM 557 CD2 TYR A 39 -2.531 -9.733 16.380 1.00 0.00 C ATOM 558 CE1 TYR A 39 -1.391 -12.237 16.843 1.00 0.00 C ATOM 559 CE2 TYR A 39 -3.241 -10.943 16.057 1.00 0.00 C ATOM 560 CZ TYR A 39 -2.636 -12.136 16.305 1.00 0.00 C ATOM 561 OH TYR A 39 -3.307 -13.279 15.999 1.00 0.00 O ATOM 0 H TYR A 39 -2.487 -7.659 18.345 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.090 -8.987 19.371 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.961 -7.684 16.727 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.518 -8.604 16.923 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.309 -11.080 17.595 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.988 -8.773 16.194 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.945 -13.204 17.024 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.231 -10.905 15.628 1.00 0.00 H new ATOM 0 HH TYR A 39 -4.184 -13.053 15.623 1.00 0.00 H new ATOM 570 N ASP A 40 1.470 -7.151 19.697 1.00 0.00 N ATOM 571 CA ASP A 40 2.390 -6.064 19.990 1.00 0.00 C ATOM 572 C ASP A 40 3.131 -5.671 18.710 1.00 0.00 C ATOM 573 O ASP A 40 2.780 -6.124 17.620 1.00 0.00 O ATOM 574 CB ASP A 40 3.431 -6.489 21.026 1.00 0.00 C ATOM 575 CG ASP A 40 2.857 -7.103 22.306 1.00 0.00 C ATOM 576 OD1 ASP A 40 2.499 -8.299 22.249 1.00 0.00 O ATOM 577 OD2 ASP A 40 2.791 -6.362 23.309 1.00 0.00 O ATOM 0 H ASP A 40 1.746 -8.057 20.075 1.00 0.00 H new ATOM 0 HA ASP A 40 1.811 -5.228 20.382 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.106 -7.211 20.566 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.030 -5.619 21.295 1.00 0.00 H new ATOM 581 N SER A 41 4.142 -4.832 18.884 1.00 0.00 N ATOM 582 CA SER A 41 4.935 -4.373 17.756 1.00 0.00 C ATOM 583 C SER A 41 5.722 -5.541 17.159 1.00 0.00 C ATOM 584 O SER A 41 5.666 -5.781 15.954 1.00 0.00 O ATOM 585 CB SER A 41 5.887 -3.250 18.173 1.00 0.00 C ATOM 586 OG SER A 41 6.610 -2.723 17.064 1.00 0.00 O ATOM 0 H SER A 41 4.430 -4.458 19.788 1.00 0.00 H new ATOM 0 HA SER A 41 4.257 -3.977 17.000 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.318 -2.450 18.648 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.589 -3.627 18.917 1.00 0.00 H new ATOM 0 HG SER A 41 7.205 -2.008 17.372 1.00 0.00 H new ATOM 591 N GLU A 42 6.437 -6.238 18.029 1.00 0.00 N ATOM 592 CA GLU A 42 7.234 -7.375 17.603 1.00 0.00 C ATOM 593 C GLU A 42 6.330 -8.486 17.066 1.00 0.00 C ATOM 594 O GLU A 42 6.808 -9.437 16.448 1.00 0.00 O ATOM 595 CB GLU A 42 8.112 -7.889 18.747 1.00 0.00 C ATOM 596 CG GLU A 42 9.548 -7.377 18.607 1.00 0.00 C ATOM 597 CD GLU A 42 10.448 -7.971 19.693 1.00 0.00 C ATOM 598 OE1 GLU A 42 10.161 -7.702 20.878 1.00 0.00 O ATOM 599 OE2 GLU A 42 11.405 -8.680 19.311 1.00 0.00 O ATOM 0 H GLU A 42 6.481 -6.037 19.028 1.00 0.00 H new ATOM 0 HA GLU A 42 7.894 -7.049 16.799 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.698 -7.565 19.702 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.109 -8.979 18.751 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.937 -7.639 17.623 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.559 -6.289 18.675 1.00 0.00 H new ATOM 604 N ASP A 43 5.038 -8.328 17.319 1.00 0.00 N ATOM 605 CA ASP A 43 4.063 -9.306 16.868 1.00 0.00 C ATOM 606 C ASP A 43 3.514 -8.882 15.504 1.00 0.00 C ATOM 607 O ASP A 43 2.998 -9.708 14.754 1.00 0.00 O ATOM 608 CB ASP A 43 2.887 -9.400 17.842 1.00 0.00 C ATOM 609 CG ASP A 43 3.165 -10.202 19.116 1.00 0.00 C ATOM 610 OD1 ASP A 43 4.286 -10.052 19.647 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.250 -10.946 19.528 1.00 0.00 O ATOM 0 H ASP A 43 4.645 -7.538 17.830 1.00 0.00 H new ATOM 0 HA ASP A 43 4.560 -10.274 16.807 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.587 -8.391 18.124 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.041 -9.851 17.324 1.00 0.00 H new ATOM 615 N ASP A 44 3.645 -7.593 15.224 1.00 0.00 N ATOM 616 CA ASP A 44 3.169 -7.048 13.965 1.00 0.00 C ATOM 617 C ASP A 44 3.509 -8.020 12.833 1.00 0.00 C ATOM 618 O ASP A 44 4.539 -8.691 12.875 1.00 0.00 O ATOM 619 CB ASP A 44 3.841 -5.709 13.654 1.00 0.00 C ATOM 620 CG ASP A 44 3.675 -4.637 14.734 1.00 0.00 C ATOM 621 OD1 ASP A 44 2.785 -4.827 15.592 1.00 0.00 O ATOM 622 OD2 ASP A 44 4.442 -3.652 14.678 1.00 0.00 O ATOM 0 H ASP A 44 4.074 -6.910 15.849 1.00 0.00 H new ATOM 0 HA ASP A 44 2.092 -6.901 14.048 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.905 -5.882 13.495 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.437 -5.325 12.717 1.00 0.00 H new ATOM 626 N THR A 45 2.623 -8.066 11.849 1.00 0.00 N ATOM 627 CA THR A 45 2.817 -8.945 10.708 1.00 0.00 C ATOM 628 C THR A 45 3.056 -8.126 9.438 1.00 0.00 C ATOM 629 O THR A 45 2.897 -6.906 9.443 1.00 0.00 O ATOM 630 CB THR A 45 1.602 -9.871 10.614 1.00 0.00 C ATOM 631 OG1 THR A 45 0.496 -8.981 10.488 1.00 0.00 O ATOM 632 CG2 THR A 45 1.333 -10.618 11.921 1.00 0.00 C ATOM 0 H THR A 45 1.769 -7.509 11.818 1.00 0.00 H new ATOM 0 HA THR A 45 3.707 -9.562 10.831 1.00 0.00 H new ATOM 0 HB THR A 45 1.756 -10.591 9.810 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.187 -8.715 11.379 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.461 -11.261 11.800 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.200 -11.227 12.177 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.146 -9.899 12.719 1.00 0.00 H new ATOM 640 N TRP A 46 3.434 -8.829 8.381 1.00 0.00 N ATOM 641 CA TRP A 46 3.696 -8.181 7.106 1.00 0.00 C ATOM 642 C TRP A 46 2.650 -8.670 6.103 1.00 0.00 C ATOM 643 O TRP A 46 2.636 -9.845 5.738 1.00 0.00 O ATOM 644 CB TRP A 46 5.132 -8.441 6.645 1.00 0.00 C ATOM 645 CG TRP A 46 6.191 -7.699 7.463 1.00 0.00 C ATOM 646 CD1 TRP A 46 6.634 -7.988 8.695 1.00 0.00 C ATOM 647 CD2 TRP A 46 6.928 -6.527 7.055 1.00 0.00 C ATOM 648 NE1 TRP A 46 7.598 -7.090 9.109 1.00 0.00 N ATOM 649 CE2 TRP A 46 7.782 -6.174 8.079 1.00 0.00 C ATOM 650 CE3 TRP A 46 6.874 -5.789 5.859 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.647 -5.076 8.012 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.744 -4.694 5.808 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.611 -4.326 6.831 1.00 0.00 C ATOM 0 H TRP A 46 3.565 -9.841 8.381 1.00 0.00 H new ATOM 0 HA TRP A 46 3.610 -7.098 7.199 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.331 -9.511 6.697 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.225 -8.150 5.599 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.281 -8.818 9.289 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.085 -7.097 10.005 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.213 -6.047 5.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.307 -4.821 8.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.742 -4.092 4.911 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.253 -3.466 6.715 1.00 0.00 H new ATOM 663 N GLU A 47 1.797 -7.745 5.688 1.00 0.00 N ATOM 664 CA GLU A 47 0.749 -8.067 4.734 1.00 0.00 C ATOM 665 C GLU A 47 1.096 -7.507 3.354 1.00 0.00 C ATOM 666 O GLU A 47 1.504 -6.352 3.233 1.00 0.00 O ATOM 667 CB GLU A 47 -0.606 -7.543 5.213 1.00 0.00 C ATOM 668 CG GLU A 47 -1.280 -8.544 6.155 1.00 0.00 C ATOM 669 CD GLU A 47 -2.012 -9.632 5.366 1.00 0.00 C ATOM 670 OE1 GLU A 47 -3.095 -9.313 4.831 1.00 0.00 O ATOM 671 OE2 GLU A 47 -1.471 -10.758 5.316 1.00 0.00 O ATOM 0 H GLU A 47 1.810 -6.772 5.995 1.00 0.00 H new ATOM 0 HA GLU A 47 0.676 -9.152 4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.471 -6.590 5.725 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.251 -7.355 4.355 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.531 -9.001 6.802 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.985 -8.022 6.802 1.00 0.00 H new ATOM 676 N PRO A 48 0.920 -8.374 2.320 1.00 0.00 N ATOM 677 CA PRO A 48 1.210 -7.977 0.954 1.00 0.00 C ATOM 678 C PRO A 48 0.122 -7.050 0.408 1.00 0.00 C ATOM 679 O PRO A 48 -1.065 -7.281 0.632 1.00 0.00 O ATOM 680 CB PRO A 48 1.321 -9.281 0.181 1.00 0.00 C ATOM 681 CG PRO A 48 0.633 -10.333 1.037 1.00 0.00 C ATOM 682 CD PRO A 48 0.439 -9.748 2.427 1.00 0.00 C ATOM 0 HA PRO A 48 2.131 -7.399 0.871 1.00 0.00 H new ATOM 0 HB2 PRO A 48 0.843 -9.198 -0.795 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.364 -9.543 0.004 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -0.327 -10.611 0.602 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.236 -11.240 1.085 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.608 -9.779 2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.001 -10.308 3.174 1.00 0.00 H new ATOM 687 N GLU A 49 0.566 -6.021 -0.298 1.00 0.00 N ATOM 688 CA GLU A 49 -0.356 -5.057 -0.877 1.00 0.00 C ATOM 689 C GLU A 49 -1.549 -5.777 -1.508 1.00 0.00 C ATOM 690 O GLU A 49 -2.697 -5.505 -1.161 1.00 0.00 O ATOM 691 CB GLU A 49 0.353 -4.169 -1.901 1.00 0.00 C ATOM 692 CG GLU A 49 -0.238 -2.758 -1.905 1.00 0.00 C ATOM 693 CD GLU A 49 -0.744 -2.378 -3.298 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.922 -2.686 -3.579 1.00 0.00 O ATOM 695 OE2 GLU A 49 0.061 -1.789 -4.052 1.00 0.00 O ATOM 0 H GLU A 49 1.551 -5.833 -0.483 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.726 -4.412 -0.080 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.417 -4.121 -1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.261 -4.608 -2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.058 -2.701 -1.189 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.518 -2.043 -1.581 1.00 0.00 H new ATOM 700 N GLN A 50 -1.236 -6.682 -2.423 1.00 0.00 N ATOM 701 CA GLN A 50 -2.269 -7.444 -3.106 1.00 0.00 C ATOM 702 C GLN A 50 -3.275 -7.999 -2.096 1.00 0.00 C ATOM 703 O GLN A 50 -4.454 -8.153 -2.409 1.00 0.00 O ATOM 704 CB GLN A 50 -1.657 -8.568 -3.945 1.00 0.00 C ATOM 705 CG GLN A 50 -2.744 -9.370 -4.663 1.00 0.00 C ATOM 706 CD GLN A 50 -2.337 -9.675 -6.107 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.256 -9.335 -6.559 1.00 0.00 O ATOM 708 NE2 GLN A 50 -3.260 -10.334 -6.801 1.00 0.00 N ATOM 0 H GLN A 50 -0.282 -6.905 -2.708 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.797 -6.775 -3.785 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.968 -8.147 -4.677 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.075 -9.230 -3.304 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.926 -10.302 -4.128 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.679 -8.810 -4.655 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.144 -10.588 -6.361 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.084 -10.586 -7.774 1.00 0.00 H new ATOM 715 N HIS A 51 -2.771 -8.284 -0.904 1.00 0.00 N ATOM 716 CA HIS A 51 -3.612 -8.818 0.154 1.00 0.00 C ATOM 717 C HIS A 51 -4.326 -7.671 0.871 1.00 0.00 C ATOM 718 O HIS A 51 -5.449 -7.836 1.348 1.00 0.00 O ATOM 719 CB HIS A 51 -2.795 -9.694 1.106 1.00 0.00 C ATOM 720 CG HIS A 51 -2.668 -11.132 0.662 1.00 0.00 C ATOM 721 ND1 HIS A 51 -2.509 -12.180 1.552 1.00 0.00 N ATOM 722 CD2 HIS A 51 -2.680 -11.684 -0.585 1.00 0.00 C ATOM 723 CE1 HIS A 51 -2.428 -13.307 0.860 1.00 0.00 C ATOM 724 NE2 HIS A 51 -2.534 -12.997 -0.464 1.00 0.00 N ATOM 0 H HIS A 51 -1.792 -8.155 -0.648 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.378 -9.464 -0.276 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.797 -9.267 1.210 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.257 -9.669 2.093 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.790 -11.144 -1.514 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -2.300 -14.297 1.272 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -2.506 -13.665 -1.234 1.00 0.00 H new ATOM 731 N LEU A 52 -3.647 -6.535 0.925 1.00 0.00 N ATOM 732 CA LEU A 52 -4.204 -5.360 1.574 1.00 0.00 C ATOM 733 C LEU A 52 -5.228 -4.706 0.646 1.00 0.00 C ATOM 734 O LEU A 52 -5.030 -3.579 0.193 1.00 0.00 O ATOM 735 CB LEU A 52 -3.086 -4.415 2.021 1.00 0.00 C ATOM 736 CG LEU A 52 -2.236 -4.893 3.200 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.899 -4.151 3.248 1.00 0.00 C ATOM 738 CD2 LEU A 52 -3.007 -4.771 4.517 1.00 0.00 C ATOM 0 H LEU A 52 -2.716 -6.403 0.530 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.734 -5.643 2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.426 -4.237 1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.532 -3.456 2.285 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.013 -5.950 3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.314 -4.509 4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.349 -4.332 2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.080 -3.082 3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.380 -5.117 5.339 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.281 -3.729 4.683 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.910 -5.380 4.468 1.00 0.00 H new ATOM 749 N VAL A 53 -6.301 -5.439 0.389 1.00 0.00 N ATOM 750 CA VAL A 53 -7.357 -4.944 -0.478 1.00 0.00 C ATOM 751 C VAL A 53 -8.310 -4.067 0.337 1.00 0.00 C ATOM 752 O VAL A 53 -8.595 -4.364 1.497 1.00 0.00 O ATOM 753 CB VAL A 53 -8.062 -6.115 -1.165 1.00 0.00 C ATOM 754 CG1 VAL A 53 -9.325 -5.645 -1.889 1.00 0.00 C ATOM 755 CG2 VAL A 53 -7.116 -6.838 -2.126 1.00 0.00 C ATOM 0 H VAL A 53 -6.462 -6.373 0.766 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.941 -4.323 -1.271 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.362 -6.825 -0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.807 -6.496 -2.369 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -10.011 -5.197 -1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -9.058 -4.906 -2.644 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.643 -7.666 -2.601 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.771 -6.141 -2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.259 -7.223 -1.573 1.00 0.00 H new ATOM 765 N ASN A 54 -8.778 -3.005 -0.302 1.00 0.00 N ATOM 766 CA ASN A 54 -9.692 -2.083 0.348 1.00 0.00 C ATOM 767 C ASN A 54 -8.974 -1.391 1.508 1.00 0.00 C ATOM 768 O ASN A 54 -9.609 -0.739 2.336 1.00 0.00 O ATOM 769 CB ASN A 54 -10.906 -2.820 0.916 1.00 0.00 C ATOM 770 CG ASN A 54 -12.184 -2.426 0.174 1.00 0.00 C ATOM 771 OD1 ASN A 54 -12.943 -1.570 0.599 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.380 -3.096 -0.959 1.00 0.00 N ATOM 0 H ASN A 54 -8.541 -2.763 -1.264 1.00 0.00 H new ATOM 0 HA ASN A 54 -10.025 -1.359 -0.395 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.752 -3.896 0.836 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -11.012 -2.591 1.976 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -13.205 -2.905 -1.528 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -11.706 -3.800 -1.258 1.00 0.00 H new ATOM 778 N CYS A 55 -7.660 -1.557 1.533 1.00 0.00 N ATOM 779 CA CYS A 55 -6.849 -0.958 2.578 1.00 0.00 C ATOM 780 C CYS A 55 -5.775 -0.092 1.916 1.00 0.00 C ATOM 781 O CYS A 55 -4.772 0.246 2.542 1.00 0.00 O ATOM 782 CB CYS A 55 -6.239 -2.018 3.499 1.00 0.00 C ATOM 783 SG CYS A 55 -7.494 -2.607 4.693 1.00 0.00 S ATOM 0 H CYS A 55 -7.137 -2.099 0.845 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.476 -0.334 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.867 -2.855 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.385 -1.600 4.033 1.00 0.00 H new ATOM 0 HG CYS A 55 -6.967 -3.507 5.468 1.00 0.00 H new ATOM 788 N GLU A 56 -6.022 0.242 0.658 1.00 0.00 N ATOM 789 CA GLU A 56 -5.090 1.062 -0.096 1.00 0.00 C ATOM 790 C GLU A 56 -4.900 2.417 0.588 1.00 0.00 C ATOM 791 O GLU A 56 -3.802 2.972 0.581 1.00 0.00 O ATOM 792 CB GLU A 56 -5.560 1.239 -1.541 1.00 0.00 C ATOM 793 CG GLU A 56 -4.554 0.634 -2.523 1.00 0.00 C ATOM 794 CD GLU A 56 -5.216 0.334 -3.870 1.00 0.00 C ATOM 795 OE1 GLU A 56 -6.029 1.178 -4.303 1.00 0.00 O ATOM 796 OE2 GLU A 56 -4.891 -0.733 -4.436 1.00 0.00 O ATOM 0 H GLU A 56 -6.855 -0.041 0.142 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.127 0.552 -0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.532 0.764 -1.672 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.692 2.299 -1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.722 1.323 -2.668 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.139 -0.283 -2.105 1.00 0.00 H new ATOM 801 N GLU A 57 -5.987 2.910 1.164 1.00 0.00 N ATOM 802 CA GLU A 57 -5.954 4.189 1.852 1.00 0.00 C ATOM 803 C GLU A 57 -4.684 4.305 2.698 1.00 0.00 C ATOM 804 O GLU A 57 -3.830 5.148 2.430 1.00 0.00 O ATOM 805 CB GLU A 57 -7.205 4.382 2.713 1.00 0.00 C ATOM 806 CG GLU A 57 -7.235 5.780 3.332 1.00 0.00 C ATOM 807 CD GLU A 57 -8.511 5.991 4.148 1.00 0.00 C ATOM 808 OE1 GLU A 57 -9.576 5.556 3.659 1.00 0.00 O ATOM 809 OE2 GLU A 57 -8.393 6.582 5.243 1.00 0.00 O ATOM 0 H GLU A 57 -6.896 2.447 1.168 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.942 4.981 1.103 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -8.096 4.231 2.104 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.227 3.631 3.502 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -6.363 5.917 3.972 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -7.174 6.531 2.545 1.00 0.00 H new ATOM 814 N TYR A 58 -4.600 3.445 3.703 1.00 0.00 N ATOM 815 CA TYR A 58 -3.450 3.439 4.590 1.00 0.00 C ATOM 816 C TYR A 58 -2.144 3.422 3.793 1.00 0.00 C ATOM 817 O TYR A 58 -1.305 4.308 3.948 1.00 0.00 O ATOM 818 CB TYR A 58 -3.552 2.149 5.406 1.00 0.00 C ATOM 819 CG TYR A 58 -4.879 1.988 6.150 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.338 2.998 6.969 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.617 0.832 5.999 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.588 2.846 7.670 1.00 0.00 C ATOM 823 CE2 TYR A 58 -6.867 0.679 6.699 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.290 1.693 7.499 1.00 0.00 C ATOM 825 OH TYR A 58 -8.470 1.549 8.160 1.00 0.00 O ATOM 0 H TYR A 58 -5.311 2.747 3.922 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.445 4.330 5.217 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.415 1.298 4.739 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.736 2.123 6.129 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.761 3.903 7.085 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.258 0.042 5.356 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.959 3.628 8.316 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.454 -0.221 6.590 1.00 0.00 H new ATOM 0 HH TYR A 58 -8.862 0.677 7.943 1.00 0.00 H new ATOM 834 N ILE A 59 -2.012 2.402 2.957 1.00 0.00 N ATOM 835 CA ILE A 59 -0.822 2.258 2.135 1.00 0.00 C ATOM 836 C ILE A 59 -0.537 3.581 1.421 1.00 0.00 C ATOM 837 O ILE A 59 0.568 4.114 1.514 1.00 0.00 O ATOM 838 CB ILE A 59 -0.967 1.067 1.186 1.00 0.00 C ATOM 839 CG1 ILE A 59 -1.139 -0.238 1.968 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.207 0.998 0.208 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.627 -1.364 1.054 1.00 0.00 C ATOM 0 H ILE A 59 -2.709 1.668 2.831 1.00 0.00 H new ATOM 0 HA ILE A 59 0.045 2.037 2.757 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.871 1.210 0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.190 -0.520 2.424 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.851 -0.089 2.779 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.079 0.142 -0.455 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.242 1.913 -0.383 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.138 0.889 0.764 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.741 -2.280 1.634 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.587 -1.089 0.618 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.901 -1.527 0.258 1.00 0.00 H new ATOM 852 N HIS A 60 -1.551 4.072 0.725 1.00 0.00 N ATOM 853 CA HIS A 60 -1.423 5.322 -0.005 1.00 0.00 C ATOM 854 C HIS A 60 -0.849 6.398 0.919 1.00 0.00 C ATOM 855 O HIS A 60 0.121 7.069 0.568 1.00 0.00 O ATOM 856 CB HIS A 60 -2.760 5.727 -0.627 1.00 0.00 C ATOM 857 CG HIS A 60 -3.018 5.113 -1.983 1.00 0.00 C ATOM 858 ND1 HIS A 60 -3.508 3.888 -2.328 1.00 0.00 N flip ATOM 859 CD2 HIS A 60 -2.764 5.781 -3.168 1.00 0.00 C flip ATOM 860 CE1 HIS A 60 -3.552 3.812 -3.652 1.00 0.00 C flip ATOM 861 NE2 HIS A 60 -3.092 4.984 -4.175 1.00 0.00 N flip ATOM 0 H HIS A 60 -2.466 3.627 0.651 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.727 5.194 -0.834 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.565 5.440 0.049 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.792 6.813 -0.719 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.366 6.781 -3.257 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.896 2.961 -4.222 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.014 5.208 -5.167 1.00 0.00 H new ATOM 868 N ASP A 61 -1.472 6.529 2.081 1.00 0.00 N ATOM 869 CA ASP A 61 -1.034 7.512 3.057 1.00 0.00 C ATOM 870 C ASP A 61 0.413 7.218 3.458 1.00 0.00 C ATOM 871 O ASP A 61 1.294 8.058 3.279 1.00 0.00 O ATOM 872 CB ASP A 61 -1.896 7.456 4.320 1.00 0.00 C ATOM 873 CG ASP A 61 -2.131 8.804 5.004 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.709 9.822 4.412 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.728 8.787 6.102 1.00 0.00 O ATOM 0 H ASP A 61 -2.276 5.971 2.368 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.122 8.499 2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -2.863 7.023 4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.424 6.781 5.034 1.00 0.00 H new ATOM 879 N PHE A 62 0.613 6.024 3.995 1.00 0.00 N ATOM 880 CA PHE A 62 1.938 5.607 4.423 1.00 0.00 C ATOM 881 C PHE A 62 2.973 5.857 3.324 1.00 0.00 C ATOM 882 O PHE A 62 4.038 6.414 3.585 1.00 0.00 O ATOM 883 CB PHE A 62 1.865 4.106 4.707 1.00 0.00 C ATOM 884 CG PHE A 62 3.222 3.400 4.675 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.729 2.954 3.495 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.922 3.219 5.827 1.00 0.00 C ATOM 887 CE1 PHE A 62 4.989 2.299 3.466 1.00 0.00 C ATOM 888 CE2 PHE A 62 5.182 2.565 5.797 1.00 0.00 C ATOM 889 CZ PHE A 62 5.689 2.118 4.617 1.00 0.00 C ATOM 0 H PHE A 62 -0.121 5.331 4.144 1.00 0.00 H new ATOM 0 HA PHE A 62 2.240 6.173 5.304 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.411 3.954 5.686 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.207 3.640 3.974 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.174 3.098 2.580 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.519 3.573 6.765 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.391 1.944 2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.738 2.422 6.712 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.647 1.620 4.594 1.00 0.00 H new ATOM 898 N ASN A 63 2.623 5.434 2.119 1.00 0.00 N ATOM 899 CA ASN A 63 3.508 5.604 0.980 1.00 0.00 C ATOM 900 C ASN A 63 3.899 7.079 0.859 1.00 0.00 C ATOM 901 O ASN A 63 5.073 7.402 0.685 1.00 0.00 O ATOM 902 CB ASN A 63 2.817 5.191 -0.321 1.00 0.00 C ATOM 903 CG ASN A 63 3.371 3.863 -0.838 1.00 0.00 C ATOM 904 OD1 ASN A 63 4.561 3.598 -0.797 1.00 0.00 O ATOM 905 ND2 ASN A 63 2.444 3.043 -1.326 1.00 0.00 N ATOM 0 H ASN A 63 1.738 4.974 1.906 1.00 0.00 H new ATOM 0 HA ASN A 63 4.385 4.976 1.138 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.744 5.101 -0.154 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.959 5.966 -1.074 1.00 0.00 H new ATOM 0 HD21 ASN A 63 2.713 2.131 -1.695 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.464 3.326 -1.331 1.00 0.00 H new ATOM 911 N ARG A 64 2.893 7.936 0.958 1.00 0.00 N ATOM 912 CA ARG A 64 3.117 9.368 0.863 1.00 0.00 C ATOM 913 C ARG A 64 4.109 9.822 1.936 1.00 0.00 C ATOM 914 O ARG A 64 5.123 10.444 1.624 1.00 0.00 O ATOM 915 CB ARG A 64 1.807 10.142 1.027 1.00 0.00 C ATOM 916 CG ARG A 64 0.806 9.764 -0.065 1.00 0.00 C ATOM 917 CD ARG A 64 0.779 10.820 -1.173 1.00 0.00 C ATOM 918 NE ARG A 64 0.485 10.180 -2.475 1.00 0.00 N ATOM 919 CZ ARG A 64 1.401 9.564 -3.233 1.00 0.00 C ATOM 920 NH1 ARG A 64 2.677 9.501 -2.825 1.00 0.00 N ATOM 921 NH2 ARG A 64 1.044 9.011 -4.401 1.00 0.00 N ATOM 0 H ARG A 64 1.920 7.665 1.103 1.00 0.00 H new ATOM 0 HA ARG A 64 3.526 9.576 -0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.378 9.933 2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.006 11.213 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 64 1.072 8.795 -0.487 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.189 9.661 0.368 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.024 11.574 -0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.739 11.335 -1.220 1.00 0.00 H new ATOM 0 HE ARG A 64 -0.476 10.210 -2.816 1.00 0.00 H new ATOM 0 HH11 ARG A 64 2.950 9.922 -1.937 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.375 9.032 -3.403 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.074 9.059 -4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 64 1.742 8.542 -4.978 1.00 0.00 H new ATOM 932 N ARG A 65 3.782 9.493 3.177 1.00 0.00 N ATOM 933 CA ARG A 65 4.630 9.860 4.296 1.00 0.00 C ATOM 934 C ARG A 65 6.060 9.367 4.063 1.00 0.00 C ATOM 935 O ARG A 65 7.016 10.122 4.232 1.00 0.00 O ATOM 936 CB ARG A 65 4.103 9.269 5.605 1.00 0.00 C ATOM 937 CG ARG A 65 3.307 10.309 6.396 1.00 0.00 C ATOM 938 CD ARG A 65 4.230 11.393 6.959 1.00 0.00 C ATOM 939 NE ARG A 65 4.800 10.951 8.251 1.00 0.00 N ATOM 940 CZ ARG A 65 5.855 11.526 8.843 1.00 0.00 C ATOM 941 NH1 ARG A 65 6.462 12.571 8.262 1.00 0.00 N ATOM 942 NH2 ARG A 65 6.303 11.059 10.016 1.00 0.00 N ATOM 0 H ARG A 65 2.940 8.976 3.431 1.00 0.00 H new ATOM 0 HA ARG A 65 4.624 10.947 4.373 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.470 8.408 5.390 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.937 8.909 6.207 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.556 10.765 5.751 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.773 9.821 7.212 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.032 11.603 6.251 1.00 0.00 H new ATOM 0 HD3 ARG A 65 3.674 12.321 7.096 1.00 0.00 H new ATOM 0 HE ARG A 65 4.362 10.158 8.720 1.00 0.00 H new ATOM 0 HH11 ARG A 65 6.120 12.928 7.370 1.00 0.00 H new ATOM 0 HH12 ARG A 65 7.265 13.009 8.712 1.00 0.00 H new ATOM 0 HH21 ARG A 65 5.841 10.265 10.459 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.106 11.497 10.466 1.00 0.00 H new