USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 29 ASN : amide:sc= 0 X(o=-1.5,f=-1.5) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -1.46 X(o=-1.9,f=-1.5) USER MOD Set 2.1: A 22 ASN : amide:sc= -10.4! C(o=-22!,f=-35!) USER MOD Set 2.2: A 53 ASN : amide:sc= -11.8! C(o=-22!,f=-32!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.37 X(o=-0.37,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -2.48 X(o=-2.5,f=-2.9!) USER MOD Single : A 27 GLN : amide:sc= -0.431 X(o=-0.43,f=-0.39) USER MOD Single : A 34 SER OG : rot 158:sc= -1.24! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -92:sc= 1.31 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 50 LYS NZ :NH3+ -167:sc= -0.726 (180deg=-1.33) USER MOD Single : A 51 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0438) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.692 1.297 1.467 1.00 0.00 N ATOM 182 CA GLN A 11 89.790 2.143 0.277 1.00 0.00 C ATOM 183 C GLN A 11 90.501 3.458 0.568 1.00 0.00 C ATOM 184 O GLN A 11 91.260 3.957 -0.265 1.00 0.00 O ATOM 185 CB GLN A 11 88.406 2.433 -0.295 1.00 0.00 C ATOM 186 CG GLN A 11 88.374 2.487 -1.814 1.00 0.00 C ATOM 187 CD GLN A 11 86.966 2.419 -2.374 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.598 1.453 -3.042 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.171 3.450 -2.108 1.00 0.00 N ATOM 0 HA GLN A 11 90.380 1.590 -0.454 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.712 1.665 0.048 1.00 0.00 H new ATOM 0 HB3 GLN A 11 88.050 3.384 0.102 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.850 3.408 -2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.960 1.660 -2.215 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.517 4.230 -1.550 1.00 0.00 H new ATOM 0 HE22 GLN A 11 85.214 3.461 -2.462 1.00 0.00 H new ATOM 198 N ASN A 12 90.258 4.020 1.750 1.00 0.00 N ATOM 199 CA ASN A 12 90.879 5.287 2.118 1.00 0.00 C ATOM 200 C ASN A 12 92.380 5.208 1.912 1.00 0.00 C ATOM 201 O ASN A 12 93.017 6.184 1.515 1.00 0.00 O ATOM 202 CB ASN A 12 90.575 5.632 3.578 1.00 0.00 C ATOM 203 CG ASN A 12 91.217 6.937 4.008 1.00 0.00 C ATOM 204 OD1 ASN A 12 91.806 7.027 5.086 1.00 0.00 O ATOM 205 ND2 ASN A 12 91.110 7.958 3.164 1.00 0.00 N ATOM 0 H ASN A 12 89.643 3.623 2.460 1.00 0.00 H new ATOM 0 HA ASN A 12 90.468 6.070 1.481 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.496 5.698 3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.930 4.826 4.221 1.00 0.00 H new ATOM 0 HD21 ASN A 12 91.525 8.860 3.399 1.00 0.00 H new ATOM 0 HD22 ASN A 12 90.613 7.840 2.281 1.00 0.00 H new ATOM 212 N ALA A 13 92.941 4.037 2.174 1.00 0.00 N ATOM 213 CA ALA A 13 94.366 3.832 2.002 1.00 0.00 C ATOM 214 C ALA A 13 94.792 4.150 0.574 1.00 0.00 C ATOM 215 O ALA A 13 95.803 4.813 0.355 1.00 0.00 O ATOM 216 CB ALA A 13 94.742 2.403 2.361 1.00 0.00 C ATOM 0 H ALA A 13 92.431 3.218 2.505 1.00 0.00 H new ATOM 0 HA ALA A 13 94.891 4.511 2.673 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.815 2.264 2.227 1.00 0.00 H new ATOM 0 HB2 ALA A 13 94.478 2.207 3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 13 94.203 1.711 1.713 1.00 0.00 H new ATOM 222 N PHE A 14 94.038 3.646 -0.402 1.00 0.00 N ATOM 223 CA PHE A 14 94.364 3.841 -1.813 1.00 0.00 C ATOM 224 C PHE A 14 94.496 5.308 -2.195 1.00 0.00 C ATOM 225 O PHE A 14 95.522 5.726 -2.726 1.00 0.00 O ATOM 226 CB PHE A 14 93.251 3.212 -2.653 1.00 0.00 C ATOM 227 CG PHE A 14 93.520 3.170 -4.131 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.270 2.147 -4.688 1.00 0.00 C ATOM 229 CD2 PHE A 14 93.003 4.148 -4.967 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.501 2.102 -6.051 1.00 0.00 C ATOM 231 CE2 PHE A 14 93.229 4.106 -6.329 1.00 0.00 C ATOM 232 CZ PHE A 14 93.979 3.082 -6.872 1.00 0.00 C ATOM 0 H PHE A 14 93.194 3.097 -0.240 1.00 0.00 H new ATOM 0 HA PHE A 14 95.330 3.372 -1.998 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.081 2.195 -2.301 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.329 3.767 -2.482 1.00 0.00 H new ATOM 0 HD1 PHE A 14 94.679 1.376 -4.051 1.00 0.00 H new ATOM 0 HD2 PHE A 14 92.416 4.952 -4.548 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.089 1.301 -6.473 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.819 4.874 -6.969 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.157 3.047 -7.937 1.00 0.00 H new ATOM 242 N TRP A 15 93.448 6.075 -1.953 1.00 0.00 N ATOM 243 CA TRP A 15 93.444 7.492 -2.312 1.00 0.00 C ATOM 244 C TRP A 15 94.489 8.297 -1.538 1.00 0.00 C ATOM 245 O TRP A 15 95.175 9.142 -2.115 1.00 0.00 O ATOM 246 CB TRP A 15 92.057 8.091 -2.100 1.00 0.00 C ATOM 247 CG TRP A 15 91.403 8.541 -3.372 1.00 0.00 C ATOM 248 CD1 TRP A 15 90.809 7.750 -4.314 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.282 9.888 -3.845 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.325 8.523 -5.342 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.602 9.838 -5.077 1.00 0.00 C ATOM 252 CE3 TRP A 15 91.681 11.130 -3.345 1.00 0.00 C ATOM 253 CZ2 TRP A 15 90.313 10.984 -5.814 1.00 0.00 C ATOM 254 CZ3 TRP A 15 91.393 12.267 -4.078 1.00 0.00 C ATOM 255 CH2 TRP A 15 90.715 12.187 -5.300 1.00 0.00 C ATOM 0 H TRP A 15 92.589 5.747 -1.511 1.00 0.00 H new ATOM 0 HA TRP A 15 93.709 7.552 -3.368 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.420 7.352 -1.614 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.136 8.940 -1.420 1.00 0.00 H new ATOM 0 HD1 TRP A 15 90.731 6.674 -4.259 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.839 8.174 -6.168 1.00 0.00 H new ATOM 0 HE3 TRP A 15 92.205 11.201 -2.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.790 10.925 -6.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 91.696 13.233 -3.701 1.00 0.00 H new ATOM 0 HH2 TRP A 15 90.505 13.093 -5.849 1.00 0.00 H new ATOM 266 N GLU A 16 94.620 8.039 -0.239 1.00 0.00 N ATOM 267 CA GLU A 16 95.608 8.774 0.546 1.00 0.00 C ATOM 268 C GLU A 16 96.996 8.366 0.083 1.00 0.00 C ATOM 269 O GLU A 16 97.821 9.204 -0.278 1.00 0.00 O ATOM 270 CB GLU A 16 95.440 8.479 2.038 1.00 0.00 C ATOM 271 CG GLU A 16 96.481 9.157 2.914 1.00 0.00 C ATOM 272 CD GLU A 16 97.415 8.167 3.583 1.00 0.00 C ATOM 273 OE1 GLU A 16 96.948 7.070 3.955 1.00 0.00 O ATOM 274 OE2 GLU A 16 98.612 8.488 3.735 1.00 0.00 O ATOM 0 H GLU A 16 94.074 7.350 0.279 1.00 0.00 H new ATOM 0 HA GLU A 16 95.467 9.845 0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.447 8.800 2.354 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.492 7.402 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 16 97.065 9.849 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 16 95.977 9.749 3.678 1.00 0.00 H new ATOM 281 N ILE A 17 97.238 7.062 0.094 1.00 0.00 N ATOM 282 CA ILE A 17 98.518 6.516 -0.328 1.00 0.00 C ATOM 283 C ILE A 17 98.904 7.054 -1.707 1.00 0.00 C ATOM 284 O ILE A 17 100.044 7.454 -1.927 1.00 0.00 O ATOM 285 CB ILE A 17 98.488 4.972 -0.363 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.371 4.414 1.058 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.731 4.420 -1.049 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.965 2.956 1.104 1.00 0.00 C ATOM 0 H ILE A 17 96.560 6.361 0.392 1.00 0.00 H new ATOM 0 HA ILE A 17 99.264 6.830 0.402 1.00 0.00 H new ATOM 0 HB ILE A 17 97.616 4.659 -0.938 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.328 4.532 1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.641 5.004 1.612 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.687 3.331 -1.061 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.778 4.793 -2.072 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.619 4.741 -0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.902 2.628 2.142 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.994 2.834 0.625 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.707 2.355 0.578 1.00 0.00 H new ATOM 300 N LEU A 18 97.944 7.041 -2.629 1.00 0.00 N ATOM 301 CA LEU A 18 98.168 7.506 -3.999 1.00 0.00 C ATOM 302 C LEU A 18 98.607 8.966 -4.061 1.00 0.00 C ATOM 303 O LEU A 18 99.625 9.287 -4.672 1.00 0.00 O ATOM 304 CB LEU A 18 96.897 7.316 -4.835 1.00 0.00 C ATOM 305 CG LEU A 18 96.930 6.130 -5.803 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.387 4.862 -5.095 1.00 0.00 C ATOM 307 CD2 LEU A 18 95.564 5.925 -6.438 1.00 0.00 C ATOM 0 H LEU A 18 96.995 6.711 -2.451 1.00 0.00 H new ATOM 0 HA LEU A 18 98.979 6.904 -4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.051 7.190 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.716 8.227 -5.406 1.00 0.00 H new ATOM 0 HG LEU A 18 97.649 6.354 -6.591 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.402 4.034 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.388 5.012 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 18 96.699 4.631 -4.282 1.00 0.00 H new ATOM 0 HD21 LEU A 18 95.605 5.078 -7.123 1.00 0.00 H new ATOM 0 HD22 LEU A 18 94.827 5.727 -5.660 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.280 6.823 -6.987 1.00 0.00 H new ATOM 319 N HIS A 19 97.839 9.852 -3.441 1.00 0.00 N ATOM 320 CA HIS A 19 98.171 11.271 -3.448 1.00 0.00 C ATOM 321 C HIS A 19 99.557 11.498 -2.855 1.00 0.00 C ATOM 322 O HIS A 19 100.404 12.155 -3.461 1.00 0.00 O ATOM 323 CB HIS A 19 97.124 12.056 -2.652 1.00 0.00 C ATOM 324 CG HIS A 19 96.292 12.971 -3.495 1.00 0.00 C ATOM 325 ND1 HIS A 19 96.437 14.342 -3.485 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.304 12.706 -4.383 1.00 0.00 C ATOM 327 CE1 HIS A 19 95.577 14.880 -4.332 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.878 13.909 -4.890 1.00 0.00 N ATOM 0 H HIS A 19 96.988 9.616 -2.930 1.00 0.00 H new ATOM 0 HA HIS A 19 98.174 11.624 -4.479 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.469 11.353 -2.138 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.628 12.642 -1.884 1.00 0.00 H new ATOM 0 HD2 HIS A 19 94.922 11.730 -4.644 1.00 0.00 H new ATOM 0 HE1 HIS A 19 95.465 15.935 -4.534 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.141 14.032 -5.585 1.00 0.00 H new ATOM 337 N LEU A 20 99.757 10.939 -1.661 1.00 0.00 N ATOM 338 CA LEU A 20 101.014 11.035 -0.907 1.00 0.00 C ATOM 339 C LEU A 20 102.066 11.942 -1.566 1.00 0.00 C ATOM 340 O LEU A 20 103.156 11.498 -1.958 1.00 0.00 O ATOM 341 CB LEU A 20 101.591 9.638 -0.663 1.00 0.00 C ATOM 342 CG LEU A 20 100.890 8.802 0.421 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.699 7.552 0.732 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.653 9.603 1.696 1.00 0.00 C ATOM 0 H LEU A 20 99.040 10.397 -1.180 1.00 0.00 H new ATOM 0 HA LEU A 20 100.764 11.506 0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.558 9.083 -1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.642 9.742 -0.392 1.00 0.00 H new ATOM 0 HG LEU A 20 99.916 8.512 0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.190 6.971 1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.800 6.950 -0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.688 7.838 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.156 8.974 2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.609 9.944 2.094 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.025 10.465 1.472 1.00 0.00 H new ATOM 356 N PRO A 21 101.782 13.246 -1.654 1.00 0.00 N ATOM 357 CA PRO A 21 102.730 14.192 -2.218 1.00 0.00 C ATOM 358 C PRO A 21 103.969 14.241 -1.346 1.00 0.00 C ATOM 359 O PRO A 21 104.004 14.995 -0.378 1.00 0.00 O ATOM 360 CB PRO A 21 101.984 15.536 -2.189 1.00 0.00 C ATOM 361 CG PRO A 21 100.552 15.192 -1.943 1.00 0.00 C ATOM 362 CD PRO A 21 100.562 13.906 -1.171 1.00 0.00 C ATOM 0 HA PRO A 21 103.058 13.930 -3.224 1.00 0.00 H new ATOM 0 HB2 PRO A 21 102.373 16.184 -1.403 1.00 0.00 H new ATOM 0 HB3 PRO A 21 102.103 16.071 -3.131 1.00 0.00 H new ATOM 0 HG2 PRO A 21 100.052 15.981 -1.381 1.00 0.00 H new ATOM 0 HG3 PRO A 21 100.011 15.079 -2.882 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.595 14.080 -0.096 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.673 13.308 -1.370 1.00 0.00 H new ATOM 370 N ASN A 22 104.989 13.455 -1.719 1.00 0.00 N ATOM 371 CA ASN A 22 106.275 13.411 -0.984 1.00 0.00 C ATOM 372 C ASN A 22 106.703 11.985 -0.685 1.00 0.00 C ATOM 373 O ASN A 22 107.728 11.762 -0.041 1.00 0.00 O ATOM 374 CB ASN A 22 106.245 14.183 0.344 1.00 0.00 C ATOM 375 CG ASN A 22 105.393 13.510 1.399 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.631 12.358 1.748 1.00 0.00 O ATOM 377 ND2 ASN A 22 104.408 14.228 1.923 1.00 0.00 N ATOM 0 H ASN A 22 104.954 12.836 -2.529 1.00 0.00 H new ATOM 0 HA ASN A 22 106.990 13.892 -1.652 1.00 0.00 H new ATOM 0 HB2 ASN A 22 107.263 14.289 0.720 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.865 15.189 0.165 1.00 0.00 H new ATOM 0 HD21 ASN A 22 103.812 13.825 2.647 1.00 0.00 H new ATOM 0 HD22 ASN A 22 104.246 15.183 1.602 1.00 0.00 H new ATOM 384 N LEU A 23 105.945 11.020 -1.167 1.00 0.00 N ATOM 385 CA LEU A 23 106.303 9.636 -0.953 1.00 0.00 C ATOM 386 C LEU A 23 106.809 9.058 -2.242 1.00 0.00 C ATOM 387 O LEU A 23 106.286 9.378 -3.309 1.00 0.00 O ATOM 388 CB LEU A 23 105.125 8.801 -0.443 1.00 0.00 C ATOM 389 CG LEU A 23 105.488 7.358 -0.065 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.399 7.158 1.437 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.591 6.363 -0.783 1.00 0.00 C ATOM 0 H LEU A 23 105.089 11.167 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 23 107.077 9.605 -0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.695 9.295 0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.351 8.779 -1.211 1.00 0.00 H new ATOM 0 HG LEU A 23 106.516 7.180 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.660 6.129 1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.090 7.837 1.936 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.382 7.364 1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.870 5.349 -0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.552 6.545 -0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.706 6.481 -1.860 1.00 0.00 H new ATOM 403 N ASN A 24 107.795 8.178 -2.163 1.00 0.00 N ATOM 404 CA ASN A 24 108.289 7.553 -3.378 1.00 0.00 C ATOM 405 C ASN A 24 107.071 7.050 -4.142 1.00 0.00 C ATOM 406 O ASN A 24 106.314 6.234 -3.620 1.00 0.00 O ATOM 407 CB ASN A 24 109.244 6.399 -3.053 1.00 0.00 C ATOM 408 CG ASN A 24 110.584 6.537 -3.746 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.961 7.623 -4.189 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.314 5.432 -3.842 1.00 0.00 N ATOM 0 H ASN A 24 108.256 7.888 -1.301 1.00 0.00 H new ATOM 0 HA ASN A 24 108.854 8.268 -3.976 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.400 6.354 -1.975 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.782 5.457 -3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 24 112.226 5.461 -4.297 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.962 4.554 -3.461 1.00 0.00 H new ATOM 417 N GLU A 25 106.849 7.530 -5.357 1.00 0.00 N ATOM 418 CA GLU A 25 105.687 7.090 -6.111 1.00 0.00 C ATOM 419 C GLU A 25 105.794 5.588 -6.393 1.00 0.00 C ATOM 420 O GLU A 25 104.791 4.900 -6.586 1.00 0.00 O ATOM 421 CB GLU A 25 105.546 7.941 -7.372 1.00 0.00 C ATOM 422 CG GLU A 25 104.577 7.377 -8.401 1.00 0.00 C ATOM 423 CD GLU A 25 105.268 6.967 -9.688 1.00 0.00 C ATOM 424 OE1 GLU A 25 106.063 6.004 -9.655 1.00 0.00 O ATOM 425 OE2 GLU A 25 105.014 7.610 -10.728 1.00 0.00 O ATOM 0 H GLU A 25 107.444 8.209 -5.832 1.00 0.00 H new ATOM 0 HA GLU A 25 104.773 7.232 -5.534 1.00 0.00 H new ATOM 0 HB2 GLU A 25 105.215 8.940 -7.087 1.00 0.00 H new ATOM 0 HB3 GLU A 25 106.527 8.050 -7.835 1.00 0.00 H new ATOM 0 HG2 GLU A 25 104.064 6.514 -7.977 1.00 0.00 H new ATOM 0 HG3 GLU A 25 103.814 8.123 -8.624 1.00 0.00 H new ATOM 432 N GLU A 26 107.025 5.087 -6.325 1.00 0.00 N ATOM 433 CA GLU A 26 107.316 3.664 -6.471 1.00 0.00 C ATOM 434 C GLU A 26 106.938 2.969 -5.159 1.00 0.00 C ATOM 435 O GLU A 26 106.546 1.801 -5.128 1.00 0.00 O ATOM 436 CB GLU A 26 108.798 3.437 -6.792 1.00 0.00 C ATOM 437 CG GLU A 26 109.740 3.800 -5.652 1.00 0.00 C ATOM 438 CD GLU A 26 110.580 2.625 -5.189 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.117 1.473 -5.322 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.704 2.857 -4.693 1.00 0.00 O ATOM 0 H GLU A 26 107.853 5.661 -6.166 1.00 0.00 H new ATOM 0 HA GLU A 26 106.739 3.251 -7.299 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.947 2.389 -7.053 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.063 4.025 -7.671 1.00 0.00 H new ATOM 0 HG2 GLU A 26 110.398 4.607 -5.973 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.158 4.178 -4.812 1.00 0.00 H new ATOM 447 N GLN A 27 106.992 3.769 -4.095 1.00 0.00 N ATOM 448 CA GLN A 27 106.592 3.333 -2.768 1.00 0.00 C ATOM 449 C GLN A 27 105.070 3.275 -2.733 1.00 0.00 C ATOM 450 O GLN A 27 104.478 2.324 -2.220 1.00 0.00 O ATOM 451 CB GLN A 27 107.126 4.280 -1.689 1.00 0.00 C ATOM 452 CG GLN A 27 108.444 3.828 -1.082 1.00 0.00 C ATOM 453 CD GLN A 27 108.336 2.487 -0.382 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.080 1.554 -0.685 1.00 0.00 O ATOM 455 NE2 GLN A 27 107.407 2.385 0.561 1.00 0.00 N ATOM 0 H GLN A 27 107.315 4.736 -4.134 1.00 0.00 H new ATOM 0 HA GLN A 27 107.011 2.349 -2.560 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.255 5.273 -2.120 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.383 4.371 -0.897 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.198 3.764 -1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.788 4.578 -0.370 1.00 0.00 H new ATOM 0 HE21 GLN A 27 106.812 3.184 0.779 1.00 0.00 H new ATOM 0 HE22 GLN A 27 107.288 1.507 1.067 1.00 0.00 H new ATOM 464 N ARG A 28 104.447 4.300 -3.322 1.00 0.00 N ATOM 465 CA ARG A 28 102.992 4.376 -3.409 1.00 0.00 C ATOM 466 C ARG A 28 102.464 3.133 -4.111 1.00 0.00 C ATOM 467 O ARG A 28 101.628 2.410 -3.574 1.00 0.00 O ATOM 468 CB ARG A 28 102.559 5.630 -4.182 1.00 0.00 C ATOM 469 CG ARG A 28 102.818 6.932 -3.440 1.00 0.00 C ATOM 470 CD ARG A 28 101.793 8.001 -3.787 1.00 0.00 C ATOM 471 NE ARG A 28 102.173 8.783 -4.958 1.00 0.00 N ATOM 472 CZ ARG A 28 103.155 9.682 -4.966 1.00 0.00 C ATOM 473 NH1 ARG A 28 103.869 9.904 -3.871 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.421 10.361 -6.074 1.00 0.00 N ATOM 0 H ARG A 28 104.933 5.090 -3.746 1.00 0.00 H new ATOM 0 HA ARG A 28 102.582 4.434 -2.401 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.085 5.656 -5.136 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.495 5.557 -4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.799 6.747 -2.366 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.817 7.295 -3.683 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.828 7.528 -3.968 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.666 8.668 -2.934 1.00 0.00 H new ATOM 0 HE ARG A 28 101.655 8.632 -5.824 1.00 0.00 H new ATOM 0 HH11 ARG A 28 103.667 9.385 -3.017 1.00 0.00 H new ATOM 0 HH12 ARG A 28 104.620 10.594 -3.883 1.00 0.00 H new ATOM 0 HH21 ARG A 28 102.874 10.194 -6.918 1.00 0.00 H new ATOM 0 HH22 ARG A 28 104.173 11.050 -6.082 1.00 0.00 H new ATOM 488 N ASN A 29 102.985 2.888 -5.313 1.00 0.00 N ATOM 489 CA ASN A 29 102.599 1.727 -6.105 1.00 0.00 C ATOM 490 C ASN A 29 102.785 0.446 -5.295 1.00 0.00 C ATOM 491 O ASN A 29 101.899 -0.407 -5.255 1.00 0.00 O ATOM 492 CB ASN A 29 103.428 1.676 -7.397 1.00 0.00 C ATOM 493 CG ASN A 29 103.564 0.273 -7.961 1.00 0.00 C ATOM 494 OD1 ASN A 29 102.616 -0.281 -8.518 1.00 0.00 O ATOM 495 ND2 ASN A 29 104.750 -0.308 -7.817 1.00 0.00 N ATOM 0 H ASN A 29 103.681 3.485 -5.760 1.00 0.00 H new ATOM 0 HA ASN A 29 101.545 1.813 -6.370 1.00 0.00 H new ATOM 0 HB2 ASN A 29 102.964 2.319 -8.145 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.421 2.080 -7.201 1.00 0.00 H new ATOM 0 HD21 ASN A 29 104.903 -1.251 -8.175 1.00 0.00 H new ATOM 0 HD22 ASN A 29 105.508 0.189 -7.348 1.00 0.00 H new ATOM 502 N GLY A 30 103.938 0.325 -4.639 1.00 0.00 N ATOM 503 CA GLY A 30 104.203 -0.849 -3.829 1.00 0.00 C ATOM 504 C GLY A 30 103.161 -1.032 -2.745 1.00 0.00 C ATOM 505 O GLY A 30 102.802 -2.156 -2.395 1.00 0.00 O ATOM 0 H GLY A 30 104.688 1.016 -4.655 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.224 -1.733 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.189 -0.761 -3.374 1.00 0.00 H new ATOM 509 N PHE A 31 102.668 0.084 -2.219 1.00 0.00 N ATOM 510 CA PHE A 31 101.653 0.055 -1.174 1.00 0.00 C ATOM 511 C PHE A 31 100.314 -0.419 -1.739 1.00 0.00 C ATOM 512 O PHE A 31 99.584 -1.170 -1.091 1.00 0.00 O ATOM 513 CB PHE A 31 101.502 1.443 -0.541 1.00 0.00 C ATOM 514 CG PHE A 31 102.541 1.738 0.507 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.832 0.801 1.483 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.227 2.944 0.518 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.785 1.055 2.450 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.181 3.205 1.483 1.00 0.00 C ATOM 519 CZ PHE A 31 104.461 2.259 2.450 1.00 0.00 C ATOM 0 H PHE A 31 102.956 1.021 -2.500 1.00 0.00 H new ATOM 0 HA PHE A 31 101.970 -0.648 -0.404 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.561 2.199 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.512 1.524 -0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.306 -0.142 1.489 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.013 3.687 -0.236 1.00 0.00 H new ATOM 0 HE1 PHE A 31 104.001 0.313 3.205 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.707 4.148 1.481 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.207 2.461 3.204 1.00 0.00 H new ATOM 529 N ILE A 32 99.999 0.032 -2.947 1.00 0.00 N ATOM 530 CA ILE A 32 98.742 -0.343 -3.601 1.00 0.00 C ATOM 531 C ILE A 32 98.708 -1.835 -3.921 1.00 0.00 C ATOM 532 O ILE A 32 97.671 -2.485 -3.788 1.00 0.00 O ATOM 533 CB ILE A 32 98.483 0.439 -4.915 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.310 1.722 -4.981 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.001 0.762 -5.051 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.069 2.523 -6.240 1.00 0.00 C ATOM 0 H ILE A 32 100.591 0.656 -3.496 1.00 0.00 H new ATOM 0 HA ILE A 32 97.960 -0.088 -2.886 1.00 0.00 H new ATOM 0 HB ILE A 32 98.791 -0.197 -5.745 1.00 0.00 H new ATOM 0 HG12 ILE A 32 99.078 2.341 -4.114 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.368 1.468 -4.917 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.832 1.311 -5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.427 -0.164 -5.068 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.682 1.371 -4.205 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.687 3.421 -6.224 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.328 1.920 -7.110 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.018 2.807 -6.295 1.00 0.00 H new ATOM 548 N GLN A 33 99.846 -2.371 -4.353 1.00 0.00 N ATOM 549 CA GLN A 33 99.938 -3.786 -4.702 1.00 0.00 C ATOM 550 C GLN A 33 99.870 -4.671 -3.460 1.00 0.00 C ATOM 551 O GLN A 33 99.111 -5.641 -3.421 1.00 0.00 O ATOM 552 CB GLN A 33 101.227 -4.067 -5.480 1.00 0.00 C ATOM 553 CG GLN A 33 102.490 -3.645 -4.750 1.00 0.00 C ATOM 554 CD GLN A 33 103.746 -3.895 -5.564 1.00 0.00 C ATOM 555 OE1 GLN A 33 104.060 -2.971 -6.465 1.00 0.00 O flip ATOM 556 NE2 GLN A 33 104.426 -4.905 -5.383 1.00 0.00 N flip ATOM 0 H GLN A 33 100.715 -1.849 -4.470 1.00 0.00 H new ATOM 0 HA GLN A 33 99.084 -4.025 -5.336 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.284 -5.134 -5.697 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.182 -3.549 -6.438 1.00 0.00 H new ATOM 0 HG2 GLN A 33 102.426 -2.585 -4.504 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.559 -4.188 -3.807 1.00 0.00 H new ATOM 0 HE21 GLN A 33 104.147 -5.589 -4.679 1.00 0.00 H new ATOM 0 HE22 GLN A 33 105.269 -5.058 -5.937 1.00 0.00 H new ATOM 565 N SER A 34 100.663 -4.333 -2.445 1.00 0.00 N ATOM 566 CA SER A 34 100.684 -5.103 -1.206 1.00 0.00 C ATOM 567 C SER A 34 99.318 -5.074 -0.535 1.00 0.00 C ATOM 568 O SER A 34 98.859 -6.077 0.011 1.00 0.00 O ATOM 569 CB SER A 34 101.747 -4.552 -0.255 1.00 0.00 C ATOM 570 OG SER A 34 101.673 -5.182 1.012 1.00 0.00 O ATOM 0 H SER A 34 101.297 -3.534 -2.457 1.00 0.00 H new ATOM 0 HA SER A 34 100.931 -6.136 -1.449 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.737 -4.705 -0.684 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.613 -3.477 -0.138 1.00 0.00 H new ATOM 0 HG SER A 34 102.534 -5.094 1.472 1.00 0.00 H new ATOM 576 N LEU A 35 98.673 -3.915 -0.582 1.00 0.00 N ATOM 577 CA LEU A 35 97.356 -3.747 0.018 1.00 0.00 C ATOM 578 C LEU A 35 96.298 -4.512 -0.773 1.00 0.00 C ATOM 579 O LEU A 35 95.489 -5.239 -0.205 1.00 0.00 O ATOM 580 CB LEU A 35 96.992 -2.259 0.080 1.00 0.00 C ATOM 581 CG LEU A 35 95.520 -1.955 0.366 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.004 -2.836 1.493 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.339 -0.483 0.708 1.00 0.00 C ATOM 0 H LEU A 35 99.042 -3.076 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 35 97.386 -4.150 1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.600 -1.786 0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.263 -1.796 -0.869 1.00 0.00 H new ATOM 0 HG LEU A 35 94.940 -2.173 -0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 35 93.956 -2.607 1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.100 -3.884 1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.586 -2.650 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.287 -0.283 0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 35 95.930 -0.239 1.591 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.671 0.129 -0.131 1.00 0.00 H new ATOM 595 N LYS A 36 96.295 -4.329 -2.090 1.00 0.00 N ATOM 596 CA LYS A 36 95.310 -4.996 -2.934 1.00 0.00 C ATOM 597 C LYS A 36 95.319 -6.504 -2.687 1.00 0.00 C ATOM 598 O LYS A 36 94.301 -7.081 -2.305 1.00 0.00 O ATOM 599 CB LYS A 36 95.593 -4.709 -4.410 1.00 0.00 C ATOM 600 CG LYS A 36 94.944 -3.431 -4.920 1.00 0.00 C ATOM 601 CD LYS A 36 95.831 -2.718 -5.931 1.00 0.00 C ATOM 602 CE LYS A 36 95.059 -2.344 -7.187 1.00 0.00 C ATOM 603 NZ LYS A 36 95.922 -2.380 -8.400 1.00 0.00 N ATOM 0 H LYS A 36 96.954 -3.733 -2.590 1.00 0.00 H new ATOM 0 HA LYS A 36 94.324 -4.607 -2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.671 -4.643 -4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 36 95.240 -5.549 -5.008 1.00 0.00 H new ATOM 0 HG2 LYS A 36 93.985 -3.668 -5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.740 -2.766 -4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 36 96.249 -1.819 -5.479 1.00 0.00 H new ATOM 0 HD3 LYS A 36 96.670 -3.361 -6.197 1.00 0.00 H new ATOM 0 HE2 LYS A 36 94.222 -3.030 -7.316 1.00 0.00 H new ATOM 0 HE3 LYS A 36 94.638 -1.345 -7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 95.359 -2.119 -9.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 96.707 -1.707 -8.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 96.304 -3.339 -8.526 1.00 0.00 H new ATOM 617 N ASP A 37 96.461 -7.145 -2.924 1.00 0.00 N ATOM 618 CA ASP A 37 96.577 -8.591 -2.742 1.00 0.00 C ATOM 619 C ASP A 37 96.177 -9.033 -1.334 1.00 0.00 C ATOM 620 O ASP A 37 95.729 -10.163 -1.140 1.00 0.00 O ATOM 621 CB ASP A 37 98.006 -9.048 -3.041 1.00 0.00 C ATOM 622 CG ASP A 37 99.020 -8.444 -2.088 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.829 -8.570 -0.860 1.00 0.00 O ATOM 624 OD2 ASP A 37 100.005 -7.848 -2.570 1.00 0.00 O ATOM 0 H ASP A 37 97.316 -6.689 -3.241 1.00 0.00 H new ATOM 0 HA ASP A 37 95.885 -9.059 -3.443 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.057 -10.135 -2.979 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.265 -8.774 -4.064 1.00 0.00 H new ATOM 629 N ASP A 38 96.347 -8.155 -0.351 1.00 0.00 N ATOM 630 CA ASP A 38 96.006 -8.492 1.029 1.00 0.00 C ATOM 631 C ASP A 38 95.117 -7.422 1.662 1.00 0.00 C ATOM 632 O ASP A 38 95.570 -6.309 1.929 1.00 0.00 O ATOM 633 CB ASP A 38 97.276 -8.665 1.858 1.00 0.00 C ATOM 634 CG ASP A 38 97.057 -9.544 3.075 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.258 -9.152 3.952 1.00 0.00 O ATOM 636 OD2 ASP A 38 97.685 -10.621 3.151 1.00 0.00 O ATOM 0 H ASP A 38 96.715 -7.213 -0.481 1.00 0.00 H new ATOM 0 HA ASP A 38 95.451 -9.430 1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.057 -9.100 1.235 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.633 -7.687 2.179 1.00 0.00 H new ATOM 641 N PRO A 39 93.836 -7.745 1.915 1.00 0.00 N ATOM 642 CA PRO A 39 92.887 -6.803 2.519 1.00 0.00 C ATOM 643 C PRO A 39 93.123 -6.613 4.012 1.00 0.00 C ATOM 644 O PRO A 39 92.915 -5.523 4.556 1.00 0.00 O ATOM 645 CB PRO A 39 91.538 -7.482 2.278 1.00 0.00 C ATOM 646 CG PRO A 39 91.858 -8.934 2.286 1.00 0.00 C ATOM 647 CD PRO A 39 93.209 -9.053 1.637 1.00 0.00 C ATOM 0 HA PRO A 39 92.971 -5.804 2.092 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.819 -7.228 3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.101 -7.175 1.328 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.876 -9.326 3.303 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.108 -9.504 1.738 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.787 -9.874 2.060 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.126 -9.240 0.566 1.00 0.00 H new ATOM 655 N SER A 40 93.593 -7.672 4.659 1.00 0.00 N ATOM 656 CA SER A 40 93.888 -7.623 6.083 1.00 0.00 C ATOM 657 C SER A 40 95.116 -6.757 6.333 1.00 0.00 C ATOM 658 O SER A 40 95.361 -6.314 7.455 1.00 0.00 O ATOM 659 CB SER A 40 94.117 -9.034 6.632 1.00 0.00 C ATOM 660 OG SER A 40 93.427 -9.224 7.855 1.00 0.00 O ATOM 0 H SER A 40 93.778 -8.574 4.220 1.00 0.00 H new ATOM 0 HA SER A 40 93.034 -7.185 6.600 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.780 -9.770 5.903 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.184 -9.200 6.783 1.00 0.00 H new ATOM 0 HG SER A 40 93.588 -10.133 8.184 1.00 0.00 H new ATOM 666 N GLN A 41 95.883 -6.521 5.273 1.00 0.00 N ATOM 667 CA GLN A 41 97.085 -5.710 5.363 1.00 0.00 C ATOM 668 C GLN A 41 96.770 -4.221 5.210 1.00 0.00 C ATOM 669 O GLN A 41 97.651 -3.380 5.378 1.00 0.00 O ATOM 670 CB GLN A 41 98.086 -6.139 4.292 1.00 0.00 C ATOM 671 CG GLN A 41 98.667 -7.525 4.519 1.00 0.00 C ATOM 672 CD GLN A 41 99.930 -7.495 5.355 1.00 0.00 C ATOM 673 OE1 GLN A 41 99.896 -7.732 6.562 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.055 -7.202 4.713 1.00 0.00 N ATOM 0 H GLN A 41 95.689 -6.883 4.339 1.00 0.00 H new ATOM 0 HA GLN A 41 97.518 -5.864 6.351 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.596 -6.115 3.319 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.900 -5.415 4.257 1.00 0.00 H new ATOM 0 HG2 GLN A 41 97.923 -8.151 5.012 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.884 -7.987 3.556 1.00 0.00 H new ATOM 0 HE21 GLN A 41 101.036 -7.012 3.711 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.938 -7.167 5.222 1.00 0.00 H new ATOM 683 N SER A 42 95.516 -3.894 4.884 1.00 0.00 N ATOM 684 CA SER A 42 95.110 -2.497 4.708 1.00 0.00 C ATOM 685 C SER A 42 95.659 -1.604 5.820 1.00 0.00 C ATOM 686 O SER A 42 95.955 -0.432 5.595 1.00 0.00 O ATOM 687 CB SER A 42 93.584 -2.390 4.663 1.00 0.00 C ATOM 688 OG SER A 42 92.989 -3.114 5.726 1.00 0.00 O ATOM 0 H SER A 42 94.769 -4.573 4.737 1.00 0.00 H new ATOM 0 HA SER A 42 95.527 -2.151 3.762 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.288 -1.343 4.722 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.218 -2.771 3.710 1.00 0.00 H new ATOM 0 HG SER A 42 92.779 -4.023 5.425 1.00 0.00 H new ATOM 694 N ALA A 43 95.794 -2.165 7.017 1.00 0.00 N ATOM 695 CA ALA A 43 96.308 -1.414 8.157 1.00 0.00 C ATOM 696 C ALA A 43 97.824 -1.258 8.082 1.00 0.00 C ATOM 697 O ALA A 43 98.366 -0.196 8.390 1.00 0.00 O ATOM 698 CB ALA A 43 95.912 -2.101 9.455 1.00 0.00 C ATOM 0 H ALA A 43 95.555 -3.135 7.223 1.00 0.00 H new ATOM 0 HA ALA A 43 95.869 -0.417 8.131 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.300 -1.533 10.300 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.825 -2.154 9.522 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.326 -3.109 9.474 1.00 0.00 H new ATOM 704 N ASN A 44 98.503 -2.325 7.677 1.00 0.00 N ATOM 705 CA ASN A 44 99.957 -2.313 7.567 1.00 0.00 C ATOM 706 C ASN A 44 100.421 -1.422 6.418 1.00 0.00 C ATOM 707 O ASN A 44 101.452 -0.758 6.516 1.00 0.00 O ATOM 708 CB ASN A 44 100.485 -3.737 7.373 1.00 0.00 C ATOM 709 CG ASN A 44 100.296 -4.596 8.608 1.00 0.00 C ATOM 710 OD1 ASN A 44 99.337 -5.362 8.705 1.00 0.00 O ATOM 711 ND2 ASN A 44 101.212 -4.471 9.562 1.00 0.00 N ATOM 0 H ASN A 44 98.069 -3.211 7.419 1.00 0.00 H new ATOM 0 HA ASN A 44 100.359 -1.904 8.494 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.973 -4.200 6.530 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.544 -3.698 7.120 1.00 0.00 H new ATOM 0 HD21 ASN A 44 101.137 -5.022 10.417 1.00 0.00 H new ATOM 0 HD22 ASN A 44 101.991 -3.824 9.440 1.00 0.00 H new ATOM 718 N LEU A 45 99.655 -1.407 5.330 1.00 0.00 N ATOM 719 CA LEU A 45 99.998 -0.588 4.170 1.00 0.00 C ATOM 720 C LEU A 45 99.653 0.880 4.414 1.00 0.00 C ATOM 721 O LEU A 45 100.488 1.765 4.224 1.00 0.00 O ATOM 722 CB LEU A 45 99.271 -1.093 2.918 1.00 0.00 C ATOM 723 CG LEU A 45 99.825 -2.381 2.300 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.315 -2.264 2.016 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.552 -3.562 3.207 1.00 0.00 C ATOM 0 H LEU A 45 98.797 -1.949 5.227 1.00 0.00 H new ATOM 0 HA LEU A 45 101.073 -0.670 4.012 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.223 -1.255 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.300 -0.308 2.162 1.00 0.00 H new ATOM 0 HG LEU A 45 99.315 -2.541 1.350 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.676 -3.195 1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.489 -1.444 1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.849 -2.070 2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 45 99.952 -4.469 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.031 -3.398 4.172 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.477 -3.671 3.349 1.00 0.00 H new ATOM 737 N LEU A 46 98.415 1.132 4.828 1.00 0.00 N ATOM 738 CA LEU A 46 97.956 2.492 5.090 1.00 0.00 C ATOM 739 C LEU A 46 98.824 3.184 6.137 1.00 0.00 C ATOM 740 O LEU A 46 99.189 4.350 5.978 1.00 0.00 O ATOM 741 CB LEU A 46 96.496 2.484 5.548 1.00 0.00 C ATOM 742 CG LEU A 46 95.728 3.783 5.296 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.227 3.532 5.322 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.113 4.837 6.323 1.00 0.00 C ATOM 0 H LEU A 46 97.711 0.412 4.989 1.00 0.00 H new ATOM 0 HA LEU A 46 98.038 3.051 4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 46 95.977 1.670 5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.468 2.265 6.615 1.00 0.00 H new ATOM 0 HG LEU A 46 95.995 4.154 4.306 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.698 4.468 5.141 1.00 0.00 H new ATOM 0 HD12 LEU A 46 93.965 2.811 4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 46 93.941 3.137 6.297 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.557 5.754 6.129 1.00 0.00 H new ATOM 0 HD22 LEU A 46 95.876 4.474 7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.182 5.039 6.254 1.00 0.00 H new ATOM 756 N ALA A 47 99.153 2.468 7.210 1.00 0.00 N ATOM 757 CA ALA A 47 99.976 3.031 8.276 1.00 0.00 C ATOM 758 C ALA A 47 101.424 3.196 7.828 1.00 0.00 C ATOM 759 O ALA A 47 102.076 4.187 8.156 1.00 0.00 O ATOM 760 CB ALA A 47 99.902 2.155 9.518 1.00 0.00 C ATOM 0 H ALA A 47 98.864 1.502 7.363 1.00 0.00 H new ATOM 0 HA ALA A 47 99.585 4.020 8.517 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.520 2.587 10.305 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.869 2.095 9.860 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.264 1.155 9.280 1.00 0.00 H new ATOM 766 N GLU A 48 101.921 2.221 7.075 1.00 0.00 N ATOM 767 CA GLU A 48 103.291 2.262 6.581 1.00 0.00 C ATOM 768 C GLU A 48 103.494 3.449 5.645 1.00 0.00 C ATOM 769 O GLU A 48 104.482 4.174 5.752 1.00 0.00 O ATOM 770 CB GLU A 48 103.631 0.959 5.857 1.00 0.00 C ATOM 771 CG GLU A 48 104.106 -0.146 6.786 1.00 0.00 C ATOM 772 CD GLU A 48 105.617 -0.222 6.877 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.248 0.818 7.160 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.170 -1.322 6.667 1.00 0.00 O ATOM 0 H GLU A 48 101.395 1.393 6.794 1.00 0.00 H new ATOM 0 HA GLU A 48 103.958 2.379 7.435 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.751 0.614 5.315 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.405 1.156 5.115 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.694 0.019 7.781 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.718 -1.102 6.435 1.00 0.00 H new ATOM 781 N ALA A 49 102.551 3.644 4.729 1.00 0.00 N ATOM 782 CA ALA A 49 102.628 4.747 3.777 1.00 0.00 C ATOM 783 C ALA A 49 102.403 6.087 4.470 1.00 0.00 C ATOM 784 O ALA A 49 103.009 7.094 4.107 1.00 0.00 O ATOM 785 CB ALA A 49 101.616 4.549 2.658 1.00 0.00 C ATOM 0 H ALA A 49 101.726 3.054 4.626 1.00 0.00 H new ATOM 0 HA ALA A 49 103.630 4.756 3.347 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.684 5.379 1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.827 3.615 2.138 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.611 4.511 3.079 1.00 0.00 H new ATOM 791 N LYS A 50 101.528 6.091 5.470 1.00 0.00 N ATOM 792 CA LYS A 50 101.222 7.306 6.216 1.00 0.00 C ATOM 793 C LYS A 50 102.475 7.871 6.882 1.00 0.00 C ATOM 794 O LYS A 50 102.817 9.038 6.692 1.00 0.00 O ATOM 795 CB LYS A 50 100.152 7.024 7.273 1.00 0.00 C ATOM 796 CG LYS A 50 98.741 6.956 6.710 1.00 0.00 C ATOM 797 CD LYS A 50 97.991 8.261 6.924 1.00 0.00 C ATOM 798 CE LYS A 50 97.274 8.278 8.265 1.00 0.00 C ATOM 799 NZ LYS A 50 96.251 7.200 8.364 1.00 0.00 N ATOM 0 H LYS A 50 101.018 5.265 5.783 1.00 0.00 H new ATOM 0 HA LYS A 50 100.843 8.047 5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.382 6.081 7.768 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.193 7.802 8.035 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.784 6.731 5.644 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.197 6.140 7.187 1.00 0.00 H new ATOM 0 HD2 LYS A 50 98.690 9.096 6.873 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.267 8.402 6.121 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.003 8.161 9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 50 96.795 9.247 8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 95.640 7.376 9.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 95.673 7.189 7.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.725 6.281 8.475 1.00 0.00 H new ATOM 813 N LYS A 51 103.154 7.037 7.667 1.00 0.00 N ATOM 814 CA LYS A 51 104.367 7.459 8.362 1.00 0.00 C ATOM 815 C LYS A 51 105.488 7.773 7.374 1.00 0.00 C ATOM 816 O LYS A 51 106.168 8.791 7.501 1.00 0.00 O ATOM 817 CB LYS A 51 104.823 6.381 9.352 1.00 0.00 C ATOM 818 CG LYS A 51 104.954 4.998 8.734 1.00 0.00 C ATOM 819 CD LYS A 51 106.408 4.649 8.451 1.00 0.00 C ATOM 820 CE LYS A 51 106.760 3.260 8.961 1.00 0.00 C ATOM 821 NZ LYS A 51 106.778 3.200 10.450 1.00 0.00 N ATOM 0 H LYS A 51 102.885 6.068 7.837 1.00 0.00 H new ATOM 0 HA LYS A 51 104.134 8.369 8.914 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.784 6.672 9.775 1.00 0.00 H new ATOM 0 HB3 LYS A 51 104.112 6.334 10.177 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.525 4.256 9.407 1.00 0.00 H new ATOM 0 HG3 LYS A 51 104.382 4.957 7.807 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.593 4.701 7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 51 107.058 5.386 8.923 1.00 0.00 H new ATOM 0 HE2 LYS A 51 106.038 2.539 8.578 1.00 0.00 H new ATOM 0 HE3 LYS A 51 107.737 2.969 8.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 107.245 2.323 10.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 107.299 4.019 10.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 105.802 3.217 10.810 1.00 0.00 H new ATOM 835 N LEU A 52 105.676 6.899 6.387 1.00 0.00 N ATOM 836 CA LEU A 52 106.717 7.098 5.381 1.00 0.00 C ATOM 837 C LEU A 52 106.547 8.449 4.684 1.00 0.00 C ATOM 838 O LEU A 52 107.459 9.280 4.684 1.00 0.00 O ATOM 839 CB LEU A 52 106.686 5.960 4.357 1.00 0.00 C ATOM 840 CG LEU A 52 108.049 5.528 3.810 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.892 6.739 3.439 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.776 4.661 4.826 1.00 0.00 C ATOM 0 H LEU A 52 105.124 6.050 6.263 1.00 0.00 H new ATOM 0 HA LEU A 52 107.685 7.094 5.881 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.207 5.095 4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.058 6.265 3.520 1.00 0.00 H new ATOM 0 HG LEU A 52 107.885 4.941 2.906 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.856 6.407 3.053 1.00 0.00 H new ATOM 0 HD12 LEU A 52 108.376 7.321 2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.049 7.358 4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.743 4.362 4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.925 5.226 5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 52 108.181 3.773 5.038 1.00 0.00 H new ATOM 854 N ASN A 53 105.367 8.676 4.107 1.00 0.00 N ATOM 855 CA ASN A 53 105.079 9.939 3.430 1.00 0.00 C ATOM 856 C ASN A 53 105.425 11.108 4.348 1.00 0.00 C ATOM 857 O ASN A 53 106.068 12.069 3.934 1.00 0.00 O ATOM 858 CB ASN A 53 103.600 9.992 3.026 1.00 0.00 C ATOM 859 CG ASN A 53 103.310 11.061 1.990 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.882 11.062 0.903 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.405 11.972 2.317 1.00 0.00 N ATOM 0 H ASN A 53 104.599 8.005 4.095 1.00 0.00 H new ATOM 0 HA ASN A 53 105.687 10.011 2.528 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.301 9.021 2.632 1.00 0.00 H new ATOM 0 HB3 ASN A 53 102.993 10.177 3.912 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.161 12.709 1.655 1.00 0.00 H new ATOM 0 HD22 ASN A 53 101.952 11.936 3.230 1.00 0.00 H new ATOM 868 N ASP A 54 105.026 11.007 5.609 1.00 0.00 N ATOM 869 CA ASP A 54 105.325 12.050 6.579 1.00 0.00 C ATOM 870 C ASP A 54 106.835 12.260 6.682 1.00 0.00 C ATOM 871 O ASP A 54 107.318 13.391 6.625 1.00 0.00 O ATOM 872 CB ASP A 54 104.746 11.685 7.948 1.00 0.00 C ATOM 873 CG ASP A 54 103.248 11.912 8.016 1.00 0.00 C ATOM 874 OD1 ASP A 54 102.799 13.023 7.664 1.00 0.00 O ATOM 875 OD2 ASP A 54 102.523 10.978 8.420 1.00 0.00 O ATOM 0 H ASP A 54 104.498 10.218 5.982 1.00 0.00 H new ATOM 0 HA ASP A 54 104.865 12.979 6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.963 10.639 8.165 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.237 12.279 8.718 1.00 0.00 H new ATOM 880 N ALA A 55 107.574 11.167 6.863 1.00 0.00 N ATOM 881 CA ALA A 55 109.024 11.233 7.006 1.00 0.00 C ATOM 882 C ALA A 55 109.697 11.925 5.821 1.00 0.00 C ATOM 883 O ALA A 55 110.700 12.618 5.999 1.00 0.00 O ATOM 884 CB ALA A 55 109.592 9.832 7.189 1.00 0.00 C ATOM 0 H ALA A 55 107.190 10.224 6.914 1.00 0.00 H new ATOM 0 HA ALA A 55 109.236 11.834 7.890 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.675 9.890 7.295 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.163 9.380 8.083 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.344 9.223 6.320 1.00 0.00 H new