USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 343 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 41 GLN : amide:sc= -1.49! C(o=-2.1!,f=-7!) USER MOD Set 1.2: A 44 ASN : amide:sc= -0.574! K(o=-2.1!,f=-4) USER MOD Set 2.1: A 29 ASN : amide:sc= -1.97! K(o=-3.9!,f=-0.92) USER MOD Set 2.2: A 33 GLN : amide:sc= -1.9! C(o=-3.9!,f=-0.92!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 19 HIS : no HD1:sc= -0.0374 X(o=-0.037,f=-0.43) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 24 ASN : amide:sc= -7.37! C(o=-7.4!,f=-0.81!) USER MOD Single : A 27 GLN : amide:sc= -1.54 K(o=-1.5,f=-9.3!) USER MOD Single : A 34 SER OG : rot -31:sc= 0.9 USER MOD Single : A 36 LYS NZ :NH3+ -160:sc= -0.199 (180deg=-0.976) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -94:sc= 0.109 USER MOD Single : A 50 LYS NZ :NH3+ 152:sc= -0.181 (180deg=-1.27!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -6.01! K(o=-6!,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.288 -2.238 71.075 1.00 23.31 N ATOM 168 CA GLN A 11 -6.602 -3.220 71.906 1.00 35.21 C ATOM 169 C GLN A 11 -6.750 -4.608 71.294 1.00 31.32 C ATOM 170 O GLN A 11 -5.812 -5.411 71.294 1.00 14.42 O ATOM 171 CB GLN A 11 -7.187 -3.211 73.320 1.00 43.44 C ATOM 172 CG GLN A 11 -6.333 -4.091 74.236 1.00 25.43 C ATOM 173 CD GLN A 11 -6.979 -4.193 75.613 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.094 -4.697 75.740 1.00 45.33 O ATOM 175 NE2 GLN A 11 -6.342 -3.738 76.657 1.00 62.12 N ATOM 0 HA GLN A 11 -5.544 -2.963 71.959 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.218 -2.192 73.705 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.214 -3.577 73.302 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.225 -5.085 73.802 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.331 -3.672 74.326 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -5.418 -3.321 76.549 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -6.768 -3.800 77.582 1.00 62.12 H new ATOM 184 N ASN A 12 -7.935 -4.873 70.751 1.00 13.41 N ATOM 185 CA ASN A 12 -8.203 -6.152 70.116 1.00 72.10 C ATOM 186 C ASN A 12 -7.197 -6.403 69.006 1.00 64.04 C ATOM 187 O ASN A 12 -6.784 -7.538 68.773 1.00 71.12 O ATOM 188 CB ASN A 12 -9.621 -6.182 69.544 1.00 65.50 C ATOM 189 CG ASN A 12 -9.997 -7.613 69.171 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.055 -8.485 70.037 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.257 -7.907 67.927 1.00 22.34 N ATOM 0 H ASN A 12 -8.719 -4.220 70.740 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.112 -6.936 70.868 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.327 -5.790 70.276 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.683 -5.539 68.666 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -10.509 -8.861 67.670 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.208 -7.182 67.211 1.00 22.34 H new ATOM 198 N ALA A 13 -6.828 -5.335 68.305 1.00 31.21 N ATOM 199 CA ALA A 13 -5.894 -5.461 67.198 1.00 71.52 C ATOM 200 C ALA A 13 -4.552 -5.996 67.673 1.00 24.53 C ATOM 201 O ALA A 13 -3.918 -6.787 66.977 1.00 54.55 O ATOM 202 CB ALA A 13 -5.686 -4.089 66.545 1.00 63.24 C ATOM 0 H ALA A 13 -7.158 -4.386 68.482 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.312 -6.162 66.476 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.986 -4.183 65.715 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.640 -3.714 66.174 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.284 -3.393 67.281 1.00 63.24 H new ATOM 208 N PHE A 14 -4.125 -5.585 68.861 1.00 65.22 N ATOM 209 CA PHE A 14 -2.855 -6.079 69.378 1.00 35.44 C ATOM 210 C PHE A 14 -2.840 -7.584 69.511 1.00 4.41 C ATOM 211 O PHE A 14 -1.873 -8.245 69.136 1.00 71.43 O ATOM 212 CB PHE A 14 -2.616 -5.512 70.776 1.00 55.01 C ATOM 213 CG PHE A 14 -1.262 -5.960 71.269 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.115 -5.216 70.970 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.159 -7.133 72.045 1.00 43.20 C ATOM 216 CE1 PHE A 14 1.134 -5.640 71.438 1.00 14.34 C ATOM 217 CE2 PHE A 14 0.091 -7.554 72.511 1.00 42.42 C ATOM 218 CZ PHE A 14 1.237 -6.808 72.208 1.00 2.31 C ATOM 0 H PHE A 14 -4.621 -4.932 69.468 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.086 -5.767 68.671 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.666 -4.423 70.753 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.395 -5.853 71.458 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.194 -4.316 70.379 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.044 -7.706 72.279 1.00 43.20 H new ATOM 0 HE1 PHE A 14 2.020 -5.067 71.206 1.00 14.34 H new ATOM 0 HE2 PHE A 14 0.172 -8.453 73.104 1.00 42.42 H new ATOM 0 HZ PHE A 14 2.202 -7.133 72.568 1.00 2.31 H new ATOM 228 N TRP A 15 -3.900 -8.118 70.092 1.00 12.23 N ATOM 229 CA TRP A 15 -3.962 -9.544 70.316 1.00 25.15 C ATOM 230 C TRP A 15 -3.867 -10.329 69.010 1.00 25.25 C ATOM 231 O TRP A 15 -3.250 -11.393 68.953 1.00 74.33 O ATOM 232 CB TRP A 15 -5.240 -9.924 71.060 1.00 34.13 C ATOM 233 CG TRP A 15 -5.076 -11.318 71.555 1.00 51.05 C ATOM 234 CD1 TRP A 15 -4.503 -11.612 72.737 1.00 42.54 C ATOM 235 CD2 TRP A 15 -5.427 -12.590 70.935 1.00 12.12 C ATOM 236 NE1 TRP A 15 -4.465 -12.972 72.892 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.032 -13.629 71.813 1.00 34.20 C ATOM 238 CE3 TRP A 15 -6.040 -12.945 69.720 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -5.239 -14.971 71.497 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -6.249 -14.296 69.399 1.00 73.32 C ATOM 241 CH2 TRP A 15 -5.851 -15.307 70.286 1.00 14.45 C ATOM 0 H TRP A 15 -4.714 -7.593 70.411 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.102 -9.807 70.931 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -5.417 -9.241 71.891 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -6.104 -9.852 70.399 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -4.132 -10.890 73.450 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -4.067 -13.444 73.704 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -6.352 -12.175 69.030 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.929 -15.745 72.183 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -6.719 -14.558 68.463 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -6.017 -16.344 70.034 1.00 14.45 H new ATOM 252 N GLU A 16 -4.524 -9.809 67.972 1.00 74.21 N ATOM 253 CA GLU A 16 -4.556 -10.483 66.677 1.00 41.10 C ATOM 254 C GLU A 16 -3.174 -10.625 66.056 1.00 51.32 C ATOM 255 O GLU A 16 -2.899 -11.614 65.376 1.00 41.00 O ATOM 256 CB GLU A 16 -5.462 -9.714 65.714 1.00 2.25 C ATOM 257 CG GLU A 16 -6.903 -9.752 66.227 1.00 70.52 C ATOM 258 CD GLU A 16 -7.827 -9.045 65.241 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.316 -8.426 64.321 1.00 0.43 O ATOM 260 OE2 GLU A 16 -9.031 -9.131 65.422 1.00 3.24 O ATOM 0 H GLU A 16 -5.038 -8.928 68.004 1.00 74.21 H new ATOM 0 HA GLU A 16 -4.945 -11.486 66.851 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.123 -8.682 65.626 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.408 -10.153 64.718 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.223 -10.785 66.361 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -6.963 -9.271 67.203 1.00 70.52 H new ATOM 267 N ILE A 17 -2.302 -9.650 66.274 1.00 1.12 N ATOM 268 CA ILE A 17 -0.970 -9.734 65.696 1.00 74.12 C ATOM 269 C ILE A 17 -0.282 -11.000 66.190 1.00 52.43 C ATOM 270 O ILE A 17 0.391 -11.694 65.431 1.00 71.24 O ATOM 271 CB ILE A 17 -0.132 -8.514 66.107 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.833 -7.199 65.713 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.228 -8.582 65.414 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.356 -7.259 64.273 1.00 11.10 C ATOM 0 H ILE A 17 -2.485 -8.815 66.830 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.059 -9.757 64.610 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.010 -8.530 67.190 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.661 -7.007 66.396 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.136 -6.367 65.815 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.827 -7.718 65.702 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.743 -9.496 65.711 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.086 -8.581 64.333 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.845 -6.317 64.024 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.523 -7.427 63.590 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.072 -8.076 64.180 1.00 11.10 H new ATOM 286 N LEU A 18 -0.457 -11.293 67.471 1.00 13.32 N ATOM 287 CA LEU A 18 0.145 -12.481 68.055 1.00 64.35 C ATOM 288 C LEU A 18 -0.387 -13.757 67.395 1.00 73.55 C ATOM 289 O LEU A 18 0.336 -14.742 67.248 1.00 1.11 O ATOM 290 CB LEU A 18 -0.177 -12.526 69.553 1.00 23.24 C ATOM 291 CG LEU A 18 0.317 -11.248 70.254 1.00 32.10 C ATOM 292 CD1 LEU A 18 0.088 -11.383 71.762 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.816 -11.021 69.981 1.00 62.50 C ATOM 0 H LEU A 18 -1.006 -10.729 68.120 1.00 13.32 H new ATOM 0 HA LEU A 18 1.222 -12.431 67.894 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.252 -12.633 69.696 1.00 23.24 H new ATOM 0 HB3 LEU A 18 0.293 -13.400 70.005 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.239 -10.395 69.865 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.436 -10.481 72.265 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -0.975 -11.520 71.958 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.640 -12.244 72.138 1.00 51.45 H new ATOM 0 HD21 LEU A 18 2.144 -10.112 70.486 1.00 62.50 H new ATOM 0 HD22 LEU A 18 2.387 -11.871 70.356 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.979 -10.919 68.908 1.00 62.50 H new ATOM 305 N HIS A 19 -1.673 -13.740 67.051 1.00 44.31 N ATOM 306 CA HIS A 19 -2.332 -14.909 66.464 1.00 21.24 C ATOM 307 C HIS A 19 -1.734 -15.404 65.138 1.00 30.12 C ATOM 308 O HIS A 19 -1.561 -16.602 64.969 1.00 12.43 O ATOM 309 CB HIS A 19 -3.810 -14.587 66.242 1.00 12.43 C ATOM 310 CG HIS A 19 -4.523 -15.810 65.738 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.719 -16.049 64.386 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.095 -16.872 66.393 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.384 -17.214 64.273 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.639 -17.756 65.466 1.00 31.43 N ATOM 0 H HIS A 19 -2.281 -12.930 67.168 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.182 -15.718 67.179 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.263 -14.248 67.174 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.911 -13.773 65.524 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.119 -17.002 67.465 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.676 -17.656 63.332 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.128 -18.631 65.657 1.00 31.43 H new ATOM 323 N LEU A 20 -1.443 -14.488 64.209 1.00 53.41 N ATOM 324 CA LEU A 20 -0.921 -14.857 62.871 1.00 33.53 C ATOM 325 C LEU A 20 0.019 -16.080 62.922 1.00 54.01 C ATOM 326 O LEU A 20 1.226 -15.910 63.106 1.00 31.14 O ATOM 327 CB LEU A 20 -0.158 -13.666 62.258 1.00 25.23 C ATOM 328 CG LEU A 20 -0.873 -12.341 62.544 1.00 15.11 C ATOM 329 CD1 LEU A 20 -0.064 -11.195 61.934 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.263 -12.356 61.911 1.00 14.15 C ATOM 0 H LEU A 20 -1.557 -13.484 64.350 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.782 -15.119 62.256 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.853 -13.631 62.664 1.00 25.23 H new ATOM 0 HB3 LEU A 20 -0.065 -13.806 61.181 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.965 -12.206 63.622 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.567 -10.249 62.133 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.932 -11.177 62.376 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.020 -11.342 60.857 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.767 -11.412 62.117 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -2.171 -12.490 60.833 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.845 -13.177 62.330 1.00 14.15 H new ATOM 342 N PRO A 21 -0.482 -17.312 62.808 1.00 5.43 N ATOM 343 CA PRO A 21 0.408 -18.518 62.919 1.00 4.55 C ATOM 344 C PRO A 21 1.422 -18.656 61.772 1.00 42.01 C ATOM 345 O PRO A 21 2.560 -19.078 61.982 1.00 40.55 O ATOM 346 CB PRO A 21 -0.582 -19.696 62.948 1.00 51.03 C ATOM 347 CG PRO A 21 -1.790 -19.210 62.211 1.00 52.01 C ATOM 348 CD PRO A 21 -1.886 -17.700 62.485 1.00 10.12 C ATOM 0 HA PRO A 21 1.043 -18.460 63.803 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.158 -20.579 62.470 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.831 -19.976 63.971 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.698 -19.406 61.143 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.688 -19.725 62.554 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.262 -17.158 61.617 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.562 -17.485 63.313 1.00 10.12 H new ATOM 356 N ASN A 22 0.985 -18.311 60.563 1.00 21.44 N ATOM 357 CA ASN A 22 1.836 -18.409 59.374 1.00 1.13 C ATOM 358 C ASN A 22 3.105 -17.562 59.507 1.00 54.44 C ATOM 359 O ASN A 22 4.158 -17.911 58.980 1.00 64.32 O ATOM 360 CB ASN A 22 1.056 -17.978 58.123 1.00 64.41 C ATOM 361 CG ASN A 22 -0.115 -18.917 57.860 1.00 1.31 C ATOM 362 OD1 ASN A 22 -0.160 -20.026 58.392 1.00 33.00 O ATOM 363 ND2 ASN A 22 -1.070 -18.534 57.052 1.00 41.12 N ATOM 0 H ASN A 22 0.045 -17.960 60.378 1.00 21.44 H new ATOM 0 HA ASN A 22 2.137 -19.452 59.277 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.689 -16.960 58.252 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.722 -17.970 57.260 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.856 -19.155 56.861 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -1.029 -17.614 56.613 1.00 41.12 H new ATOM 370 N LEU A 23 2.977 -16.424 60.187 1.00 72.44 N ATOM 371 CA LEU A 23 4.088 -15.479 60.345 1.00 24.15 C ATOM 372 C LEU A 23 4.953 -15.771 61.560 1.00 4.35 C ATOM 373 O LEU A 23 4.459 -16.158 62.619 1.00 20.33 O ATOM 374 CB LEU A 23 3.544 -14.044 60.471 1.00 62.31 C ATOM 375 CG LEU A 23 2.844 -13.577 59.176 1.00 5.24 C ATOM 376 CD1 LEU A 23 1.516 -14.324 58.921 1.00 2.41 C ATOM 377 CD2 LEU A 23 2.577 -12.068 59.301 1.00 50.21 C ATOM 0 H LEU A 23 2.112 -16.130 60.640 1.00 72.44 H new ATOM 0 HA LEU A 23 4.710 -15.589 59.457 1.00 24.15 H new ATOM 0 HB2 LEU A 23 2.840 -13.994 61.302 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.363 -13.365 60.706 1.00 62.31 H new ATOM 0 HG LEU A 23 3.495 -13.796 58.329 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.064 -13.958 57.999 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.711 -15.393 58.831 1.00 2.41 H new ATOM 0 HD13 LEU A 23 0.834 -14.149 59.753 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.082 -11.710 58.398 1.00 50.21 H new ATOM 0 HD22 LEU A 23 1.937 -11.882 60.164 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.522 -11.541 59.430 1.00 50.21 H new ATOM 389 N ASN A 24 6.259 -15.548 61.394 1.00 53.33 N ATOM 390 CA ASN A 24 7.208 -15.753 62.477 1.00 34.12 C ATOM 391 C ASN A 24 7.163 -14.549 63.407 1.00 21.20 C ATOM 392 O ASN A 24 6.496 -13.557 63.112 1.00 4.03 O ATOM 393 CB ASN A 24 8.626 -15.962 61.932 1.00 54.45 C ATOM 394 CG ASN A 24 9.181 -14.675 61.324 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.324 -14.653 60.866 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.442 -13.602 61.276 1.00 10.10 N ATOM 0 H ASN A 24 6.677 -15.227 60.521 1.00 53.33 H new ATOM 0 HA ASN A 24 6.934 -16.652 63.029 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.281 -16.299 62.735 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.616 -16.749 61.177 1.00 54.45 H new ATOM 0 HD21 ASN A 24 8.811 -12.747 60.860 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.495 -13.618 61.655 1.00 10.10 H new ATOM 403 N GLU A 25 7.826 -14.648 64.543 1.00 2.50 N ATOM 404 CA GLU A 25 7.795 -13.567 65.516 1.00 70.01 C ATOM 405 C GLU A 25 8.382 -12.244 65.003 1.00 23.41 C ATOM 406 O GLU A 25 7.919 -11.179 65.409 1.00 54.44 O ATOM 407 CB GLU A 25 8.566 -13.995 66.765 1.00 41.34 C ATOM 408 CG GLU A 25 7.860 -15.184 67.420 1.00 14.41 C ATOM 409 CD GLU A 25 8.575 -15.567 68.712 1.00 31.22 C ATOM 410 OE1 GLU A 25 9.632 -16.169 68.624 1.00 60.43 O ATOM 411 OE2 GLU A 25 8.055 -15.251 69.769 1.00 53.54 O ATOM 0 H GLU A 25 8.387 -15.455 64.815 1.00 2.50 H new ATOM 0 HA GLU A 25 6.743 -13.380 65.732 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.588 -14.267 66.499 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.630 -13.164 67.468 1.00 41.34 H new ATOM 0 HG2 GLU A 25 6.821 -14.930 67.631 1.00 14.41 H new ATOM 0 HG3 GLU A 25 7.848 -16.032 66.736 1.00 14.41 H new ATOM 418 N GLU A 26 9.417 -12.283 64.160 1.00 15.03 N ATOM 419 CA GLU A 26 10.017 -11.021 63.711 1.00 73.00 C ATOM 420 C GLU A 26 9.031 -10.128 62.944 1.00 60.10 C ATOM 421 O GLU A 26 9.005 -8.909 63.154 1.00 20.24 O ATOM 422 CB GLU A 26 11.232 -11.326 62.825 1.00 33.15 C ATOM 423 CG GLU A 26 11.967 -10.029 62.462 1.00 23.24 C ATOM 424 CD GLU A 26 13.113 -10.331 61.504 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.273 -11.487 61.148 1.00 33.33 O ATOM 426 OE2 GLU A 26 13.815 -9.402 61.139 1.00 64.52 O ATOM 0 H GLU A 26 9.843 -13.132 63.788 1.00 15.03 H new ATOM 0 HA GLU A 26 10.316 -10.470 64.602 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.910 -12.002 63.346 1.00 33.15 H new ATOM 0 HB3 GLU A 26 10.909 -11.835 61.917 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.274 -9.325 62.002 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.352 -9.554 63.365 1.00 23.24 H new ATOM 433 N GLN A 27 8.190 -10.712 62.089 1.00 53.11 N ATOM 434 CA GLN A 27 7.213 -9.892 61.376 1.00 10.33 C ATOM 435 C GLN A 27 6.252 -9.215 62.331 1.00 42.41 C ATOM 436 O GLN A 27 5.822 -8.085 62.100 1.00 34.43 O ATOM 437 CB GLN A 27 6.416 -10.701 60.351 1.00 64.43 C ATOM 438 CG GLN A 27 7.321 -11.192 59.220 1.00 31.30 C ATOM 439 CD GLN A 27 6.491 -12.029 58.256 1.00 54.30 C ATOM 440 OE1 GLN A 27 5.479 -12.591 58.653 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.819 -12.095 56.996 1.00 5.41 N ATOM 0 H GLN A 27 8.164 -11.710 61.879 1.00 53.11 H new ATOM 0 HA GLN A 27 7.788 -9.133 60.846 1.00 10.33 H new ATOM 0 HB2 GLN A 27 5.945 -11.553 60.841 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.615 -10.087 59.940 1.00 64.43 H new ATOM 0 HG2 GLN A 27 7.766 -10.345 58.698 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.142 -11.784 59.624 1.00 31.30 H new ATOM 0 HE21 GLN A 27 7.662 -11.627 56.663 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.232 -12.614 56.343 1.00 5.41 H new ATOM 450 N ARG A 28 5.890 -9.928 63.387 1.00 62.14 N ATOM 451 CA ARG A 28 4.944 -9.393 64.346 1.00 4.15 C ATOM 452 C ARG A 28 5.462 -8.104 64.961 1.00 35.40 C ATOM 453 O ARG A 28 4.702 -7.160 65.180 1.00 32.24 O ATOM 454 CB ARG A 28 4.715 -10.436 65.434 1.00 51.12 C ATOM 455 CG ARG A 28 4.080 -11.674 64.801 1.00 62.14 C ATOM 456 CD ARG A 28 3.751 -12.692 65.887 1.00 71.02 C ATOM 457 NE ARG A 28 3.337 -13.957 65.285 1.00 31.13 N ATOM 458 CZ ARG A 28 3.439 -15.105 65.949 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.917 -15.115 67.164 1.00 41.20 N ATOM 460 NH2 ARG A 28 3.061 -16.220 65.387 1.00 12.35 N ATOM 0 H ARG A 28 6.233 -10.865 63.597 1.00 62.14 H new ATOM 0 HA ARG A 28 4.007 -9.165 63.838 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.659 -10.698 65.911 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.066 -10.034 66.212 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.174 -11.396 64.263 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.762 -12.112 64.072 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.622 -12.851 66.522 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.956 -12.308 66.527 1.00 71.02 H new ATOM 0 HE ARG A 28 2.962 -13.960 64.336 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.212 -14.243 67.603 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.996 -15.995 67.674 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.687 -16.212 64.438 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.139 -17.100 65.897 1.00 12.35 H new ATOM 474 N ASN A 29 6.765 -8.057 65.219 1.00 24.15 N ATOM 475 CA ASN A 29 7.361 -6.858 65.783 1.00 60.44 C ATOM 476 C ASN A 29 7.136 -5.652 64.896 1.00 75.34 C ATOM 477 O ASN A 29 6.911 -4.545 65.387 1.00 70.51 O ATOM 478 CB ASN A 29 8.857 -7.054 66.014 1.00 73.24 C ATOM 479 CG ASN A 29 9.418 -5.842 66.750 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.147 -5.042 66.162 1.00 23.13 O ATOM 481 ND2 ASN A 29 9.072 -5.622 67.987 1.00 22.23 N ATOM 0 H ASN A 29 7.417 -8.823 65.049 1.00 24.15 H new ATOM 0 HA ASN A 29 6.871 -6.675 66.740 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.031 -7.959 66.596 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.370 -7.184 65.061 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.405 -4.787 68.469 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.468 -6.285 68.473 1.00 22.23 H new ATOM 488 N GLY A 30 7.232 -5.853 63.585 1.00 62.31 N ATOM 489 CA GLY A 30 7.065 -4.730 62.676 1.00 31.33 C ATOM 490 C GLY A 30 5.717 -4.043 62.855 1.00 73.22 C ATOM 491 O GLY A 30 5.645 -2.814 62.847 1.00 3.32 O ATOM 0 H GLY A 30 7.418 -6.752 63.142 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.864 -4.008 62.842 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.160 -5.079 61.648 1.00 31.33 H new ATOM 495 N PHE A 31 4.651 -4.820 63.039 1.00 73.50 N ATOM 496 CA PHE A 31 3.341 -4.211 63.239 1.00 73.42 C ATOM 497 C PHE A 31 3.264 -3.388 64.518 1.00 41.15 C ATOM 498 O PHE A 31 2.663 -2.313 64.529 1.00 74.33 O ATOM 499 CB PHE A 31 2.219 -5.257 63.233 1.00 34.44 C ATOM 500 CG PHE A 31 2.071 -5.837 61.846 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.366 -5.112 60.878 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.647 -7.071 61.514 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.230 -5.617 59.583 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.512 -7.575 60.213 1.00 64.45 C ATOM 505 CZ PHE A 31 1.802 -6.847 59.248 1.00 32.21 C ATOM 0 H PHE A 31 4.666 -5.840 63.054 1.00 73.50 H new ATOM 0 HA PHE A 31 3.201 -3.536 62.395 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.444 -6.049 63.947 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.281 -4.800 63.549 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.926 -4.159 61.133 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.193 -7.632 62.258 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.682 -5.056 58.840 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.955 -8.525 59.954 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.697 -7.237 58.246 1.00 32.21 H new ATOM 515 N ILE A 32 3.845 -3.895 65.606 1.00 5.31 N ATOM 516 CA ILE A 32 3.775 -3.166 66.864 1.00 13.12 C ATOM 517 C ILE A 32 4.432 -1.798 66.752 1.00 53.33 C ATOM 518 O ILE A 32 3.882 -0.797 67.212 1.00 22.52 O ATOM 519 CB ILE A 32 4.480 -3.968 67.967 1.00 3.21 C ATOM 520 CG1 ILE A 32 3.893 -5.389 68.090 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.312 -3.243 69.304 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.361 -5.356 68.112 1.00 12.55 C ATOM 0 H ILE A 32 4.353 -4.779 65.640 1.00 5.31 H new ATOM 0 HA ILE A 32 2.722 -3.027 67.110 1.00 13.12 H new ATOM 0 HB ILE A 32 5.535 -4.051 67.706 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.234 -6.000 67.254 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.262 -5.860 69.001 1.00 51.24 H new ATOM 0 HG21 ILE A 32 4.811 -3.809 70.090 1.00 2.52 H new ATOM 0 HG22 ILE A 32 4.754 -2.249 69.237 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.251 -3.154 69.539 1.00 2.52 H new ATOM 0 HD11 ILE A 32 1.976 -6.372 68.199 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.022 -4.765 68.963 1.00 12.55 H new ATOM 0 HD13 ILE A 32 1.993 -4.907 67.189 1.00 12.55 H new ATOM 534 N GLN A 33 5.613 -1.759 66.145 1.00 33.25 N ATOM 535 CA GLN A 33 6.326 -0.498 65.997 1.00 44.43 C ATOM 536 C GLN A 33 5.525 0.488 65.152 1.00 41.02 C ATOM 537 O GLN A 33 5.487 1.695 65.425 1.00 62.52 O ATOM 538 CB GLN A 33 7.670 -0.777 65.330 1.00 11.33 C ATOM 539 CG GLN A 33 8.508 -1.661 66.258 1.00 23.13 C ATOM 540 CD GLN A 33 9.841 -2.004 65.603 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.031 -1.758 64.413 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.762 -2.608 66.305 1.00 22.34 N ATOM 0 H GLN A 33 6.090 -2.572 65.754 1.00 33.25 H new ATOM 0 HA GLN A 33 6.474 -0.053 66.981 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.520 -1.273 64.371 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.192 0.158 65.127 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.682 -1.146 67.203 1.00 23.13 H new ATOM 0 HG3 GLN A 33 7.963 -2.576 66.489 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.601 -2.810 67.292 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.643 -2.877 65.867 1.00 22.34 H new ATOM 551 N SER A 34 4.877 -0.042 64.117 1.00 11.43 N ATOM 552 CA SER A 34 4.080 0.790 63.237 1.00 62.44 C ATOM 553 C SER A 34 2.903 1.402 63.973 1.00 44.14 C ATOM 554 O SER A 34 2.449 2.494 63.636 1.00 31.42 O ATOM 555 CB SER A 34 3.567 -0.040 62.061 1.00 73.44 C ATOM 556 OG SER A 34 2.626 -0.994 62.537 1.00 55.11 O ATOM 0 H SER A 34 4.891 -1.033 63.874 1.00 11.43 H new ATOM 0 HA SER A 34 4.715 1.597 62.872 1.00 62.44 H new ATOM 0 HB2 SER A 34 3.102 0.608 61.318 1.00 73.44 H new ATOM 0 HB3 SER A 34 4.397 -0.545 61.567 1.00 73.44 H new ATOM 0 HG SER A 34 2.860 -1.256 63.452 1.00 55.11 H new ATOM 562 N LEU A 35 2.395 0.684 64.971 1.00 61.32 N ATOM 563 CA LEU A 35 1.254 1.187 65.712 1.00 34.02 C ATOM 564 C LEU A 35 1.579 2.520 66.370 1.00 42.43 C ATOM 565 O LEU A 35 0.757 3.435 66.374 1.00 22.40 O ATOM 566 CB LEU A 35 0.872 0.156 66.787 1.00 22.42 C ATOM 567 CG LEU A 35 -0.393 0.585 67.554 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.637 0.421 66.675 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.539 -0.293 68.800 1.00 41.21 C ATOM 0 H LEU A 35 2.747 -0.223 65.276 1.00 61.32 H new ATOM 0 HA LEU A 35 0.422 1.343 65.025 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.704 -0.814 66.319 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.699 0.034 67.486 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.299 1.634 67.836 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.521 0.729 67.234 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.537 1.041 65.784 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.740 -0.624 66.381 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.432 0.002 69.351 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.626 -1.338 68.501 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.337 -0.170 69.437 1.00 41.21 H new ATOM 581 N LYS A 36 2.783 2.628 66.921 1.00 14.21 N ATOM 582 CA LYS A 36 3.184 3.866 67.566 1.00 33.34 C ATOM 583 C LYS A 36 3.209 5.045 66.602 1.00 11.12 C ATOM 584 O LYS A 36 2.842 6.162 66.968 1.00 20.33 O ATOM 585 CB LYS A 36 4.565 3.694 68.200 1.00 73.11 C ATOM 586 CG LYS A 36 4.483 2.651 69.316 1.00 31.42 C ATOM 587 CD LYS A 36 5.832 2.557 70.031 1.00 4.15 C ATOM 588 CE LYS A 36 5.785 1.431 71.065 1.00 25.42 C ATOM 589 NZ LYS A 36 4.507 1.508 71.826 1.00 71.12 N ATOM 0 H LYS A 36 3.484 1.887 66.933 1.00 14.21 H new ATOM 0 HA LYS A 36 2.440 4.087 68.332 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.287 3.381 67.446 1.00 73.11 H new ATOM 0 HB3 LYS A 36 4.915 4.645 68.601 1.00 73.11 H new ATOM 0 HG2 LYS A 36 3.702 2.924 70.026 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.212 1.680 68.901 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.626 2.368 69.308 1.00 4.15 H new ATOM 0 HD3 LYS A 36 6.063 3.504 70.519 1.00 4.15 H new ATOM 0 HE2 LYS A 36 5.867 0.464 70.569 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.632 1.513 71.746 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 4.605 0.990 72.723 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 4.280 2.504 72.024 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 3.742 1.084 71.264 1.00 71.12 H new ATOM 603 N ASP A 37 3.682 4.804 65.375 1.00 24.34 N ATOM 604 CA ASP A 37 3.779 5.893 64.402 1.00 34.10 C ATOM 605 C ASP A 37 2.431 6.535 64.066 1.00 0.00 C ATOM 606 O ASP A 37 2.337 7.756 63.935 1.00 4.30 O ATOM 607 CB ASP A 37 4.413 5.367 63.114 1.00 73.02 C ATOM 608 CG ASP A 37 5.866 4.977 63.366 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.381 5.335 64.412 1.00 72.31 O ATOM 610 OD2 ASP A 37 6.441 4.325 62.511 1.00 40.14 O ATOM 0 H ASP A 37 3.995 3.893 65.040 1.00 24.34 H new ATOM 0 HA ASP A 37 4.395 6.666 64.861 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.855 4.504 62.751 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.363 6.130 62.337 1.00 73.02 H new ATOM 615 N ASP A 38 1.393 5.712 63.916 1.00 14.53 N ATOM 616 CA ASP A 38 0.052 6.214 63.581 1.00 52.01 C ATOM 617 C ASP A 38 -1.039 5.549 64.421 1.00 55.12 C ATOM 618 O ASP A 38 -1.758 4.700 63.893 1.00 54.45 O ATOM 619 CB ASP A 38 -0.220 5.943 62.102 1.00 64.33 C ATOM 620 CG ASP A 38 0.900 6.531 61.251 1.00 75.33 C ATOM 621 OD1 ASP A 38 1.272 7.667 61.499 1.00 43.12 O ATOM 622 OD2 ASP A 38 1.369 5.838 60.364 1.00 43.15 O ATOM 0 H ASP A 38 1.450 4.699 64.020 1.00 14.53 H new ATOM 0 HA ASP A 38 0.029 7.283 63.795 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.295 4.870 61.928 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -1.176 6.380 61.813 1.00 64.33 H new ATOM 627 N PRO A 39 -1.210 5.859 65.680 1.00 2.35 N ATOM 628 CA PRO A 39 -2.278 5.180 66.469 1.00 63.52 C ATOM 629 C PRO A 39 -3.671 5.383 65.852 1.00 2.21 C ATOM 630 O PRO A 39 -4.519 4.494 65.917 1.00 61.23 O ATOM 631 CB PRO A 39 -2.165 5.818 67.874 1.00 53.14 C ATOM 632 CG PRO A 39 -1.382 7.085 67.677 1.00 51.34 C ATOM 633 CD PRO A 39 -0.462 6.843 66.479 1.00 64.23 C ATOM 0 HA PRO A 39 -2.151 4.098 66.493 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -3.150 6.026 68.291 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.660 5.148 68.570 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -2.048 7.928 67.491 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.803 7.326 68.569 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.278 7.760 65.920 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.510 6.457 66.788 1.00 64.23 H new ATOM 641 N SER A 40 -3.890 6.545 65.232 1.00 4.33 N ATOM 642 CA SER A 40 -5.174 6.831 64.585 1.00 13.21 C ATOM 643 C SER A 40 -5.478 5.831 63.467 1.00 51.10 C ATOM 644 O SER A 40 -6.627 5.453 63.240 1.00 32.13 O ATOM 645 CB SER A 40 -5.158 8.246 64.008 1.00 51.14 C ATOM 646 OG SER A 40 -4.828 9.168 65.038 1.00 23.14 O ATOM 0 H SER A 40 -3.203 7.296 65.164 1.00 4.33 H new ATOM 0 HA SER A 40 -5.954 6.743 65.341 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.432 8.313 63.198 1.00 51.14 H new ATOM 0 HB3 SER A 40 -6.132 8.490 63.584 1.00 51.14 H new ATOM 0 HG SER A 40 -4.815 10.077 64.672 1.00 23.14 H new ATOM 652 N GLN A 41 -4.423 5.439 62.762 1.00 64.11 N ATOM 653 CA GLN A 41 -4.522 4.509 61.635 1.00 21.21 C ATOM 654 C GLN A 41 -4.455 3.056 62.081 1.00 63.34 C ATOM 655 O GLN A 41 -4.306 2.167 61.248 1.00 64.12 O ATOM 656 CB GLN A 41 -3.385 4.781 60.646 1.00 4.21 C ATOM 657 CG GLN A 41 -3.417 6.247 60.202 1.00 53.11 C ATOM 658 CD GLN A 41 -4.738 6.547 59.501 1.00 73.40 C ATOM 659 OE1 GLN A 41 -5.121 5.833 58.576 1.00 23.22 O ATOM 660 NE2 GLN A 41 -5.467 7.550 59.893 1.00 31.31 N ATOM 0 H GLN A 41 -3.472 5.755 62.953 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.491 4.671 61.162 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.426 4.554 61.111 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.482 4.128 59.779 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -3.297 6.901 61.066 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -2.584 6.451 59.530 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -5.149 8.142 60.660 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -6.356 7.744 59.433 1.00 31.31 H new ATOM 669 N SER A 42 -4.507 2.809 63.381 1.00 22.41 N ATOM 670 CA SER A 42 -4.371 1.441 63.861 1.00 32.10 C ATOM 671 C SER A 42 -5.437 0.525 63.290 1.00 23.14 C ATOM 672 O SER A 42 -5.167 -0.655 63.064 1.00 21.14 O ATOM 673 CB SER A 42 -4.488 1.429 65.382 1.00 2.01 C ATOM 674 OG SER A 42 -5.818 1.770 65.749 1.00 23.11 O ATOM 0 H SER A 42 -4.639 3.515 64.105 1.00 22.41 H new ATOM 0 HA SER A 42 -3.397 1.075 63.536 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.232 0.444 65.771 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.784 2.137 65.819 1.00 2.01 H new ATOM 0 HG SER A 42 -5.871 2.732 65.929 1.00 23.11 H new ATOM 680 N ALA A 43 -6.628 1.032 63.014 1.00 65.21 N ATOM 681 CA ALA A 43 -7.625 0.154 62.432 1.00 63.33 C ATOM 682 C ALA A 43 -7.156 -0.290 61.050 1.00 54.34 C ATOM 683 O ALA A 43 -7.268 -1.463 60.678 1.00 22.33 O ATOM 684 CB ALA A 43 -8.961 0.889 62.310 1.00 1.04 C ATOM 0 H ALA A 43 -6.917 1.997 63.174 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.758 -0.718 63.073 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.704 0.223 61.872 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.294 1.205 63.299 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.838 1.764 61.672 1.00 1.04 H new ATOM 690 N ASN A 44 -6.601 0.663 60.298 1.00 0.42 N ATOM 691 CA ASN A 44 -6.087 0.372 58.969 1.00 64.12 C ATOM 692 C ASN A 44 -4.972 -0.670 59.011 1.00 64.33 C ATOM 693 O ASN A 44 -4.885 -1.533 58.138 1.00 73.11 O ATOM 694 CB ASN A 44 -5.583 1.667 58.332 1.00 33.42 C ATOM 695 CG ASN A 44 -6.742 2.652 58.203 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.858 2.252 57.871 1.00 74.23 O ATOM 697 ND2 ASN A 44 -6.556 3.915 58.474 1.00 54.12 N ATOM 0 H ASN A 44 -6.499 1.635 60.589 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.895 -0.045 58.369 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.789 2.100 58.941 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.156 1.460 57.351 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.335 4.570 58.411 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -5.632 4.247 58.749 1.00 54.12 H new ATOM 704 N LEU A 45 -4.125 -0.590 60.042 1.00 41.32 N ATOM 705 CA LEU A 45 -3.031 -1.543 60.186 1.00 63.54 C ATOM 706 C LEU A 45 -3.565 -2.950 60.365 1.00 61.15 C ATOM 707 O LEU A 45 -2.966 -3.920 59.900 1.00 54.24 O ATOM 708 CB LEU A 45 -2.139 -1.190 61.386 1.00 51.25 C ATOM 709 CG LEU A 45 -1.551 0.225 61.248 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.578 0.470 62.404 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.803 0.371 59.910 1.00 11.44 C ATOM 0 H LEU A 45 -4.177 0.115 60.777 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.436 -1.492 59.274 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.720 -1.257 62.306 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.330 -1.916 61.467 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.361 0.954 61.274 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.154 1.471 62.317 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.109 0.382 63.352 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.223 -0.268 62.368 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.394 1.378 59.830 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.009 -0.355 59.866 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.494 0.193 59.086 1.00 11.44 H new ATOM 723 N LEU A 46 -4.685 -3.059 61.070 1.00 71.41 N ATOM 724 CA LEU A 46 -5.266 -4.361 61.329 1.00 61.10 C ATOM 725 C LEU A 46 -5.571 -5.076 60.024 1.00 31.50 C ATOM 726 O LEU A 46 -5.341 -6.280 59.900 1.00 54.02 O ATOM 727 CB LEU A 46 -6.561 -4.150 62.133 1.00 60.53 C ATOM 728 CG LEU A 46 -7.131 -5.495 62.658 1.00 44.45 C ATOM 729 CD1 LEU A 46 -7.973 -5.236 63.917 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.033 -6.172 61.603 1.00 0.20 C ATOM 0 H LEU A 46 -5.199 -2.272 61.465 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.566 -4.978 61.892 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.364 -3.484 62.973 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.304 -3.659 61.505 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.290 -6.151 62.880 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.374 -6.180 64.287 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.348 -4.781 64.685 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -8.795 -4.563 63.673 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.416 -7.111 62.001 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.867 -5.513 61.361 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.453 -6.370 60.702 1.00 0.20 H new ATOM 742 N ALA A 47 -6.067 -4.335 59.039 1.00 34.35 N ATOM 743 CA ALA A 47 -6.373 -4.943 57.751 1.00 53.05 C ATOM 744 C ALA A 47 -5.118 -5.437 57.030 1.00 12.35 C ATOM 745 O ALA A 47 -5.134 -6.490 56.390 1.00 23.24 O ATOM 746 CB ALA A 47 -7.095 -3.928 56.864 1.00 33.42 C ATOM 0 H ALA A 47 -6.262 -3.336 59.104 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.010 -5.807 57.942 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.323 -4.384 55.901 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.021 -3.617 57.347 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.456 -3.059 56.711 1.00 33.42 H new ATOM 752 N GLU A 48 -4.040 -4.658 57.115 1.00 4.11 N ATOM 753 CA GLU A 48 -2.795 -5.013 56.443 1.00 71.31 C ATOM 754 C GLU A 48 -2.153 -6.284 56.985 1.00 53.14 C ATOM 755 O GLU A 48 -1.535 -7.034 56.230 1.00 1.34 O ATOM 756 CB GLU A 48 -1.798 -3.860 56.577 1.00 1.10 C ATOM 757 CG GLU A 48 -2.332 -2.634 55.835 1.00 43.35 C ATOM 758 CD GLU A 48 -1.315 -1.499 55.906 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.351 -1.641 56.640 1.00 1.25 O ATOM 760 OE2 GLU A 48 -1.515 -0.507 55.225 1.00 22.11 O ATOM 0 H GLU A 48 -4.005 -3.784 57.639 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.048 -5.201 55.400 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.641 -3.622 57.629 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -0.831 -4.153 56.169 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.534 -2.888 54.794 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.277 -2.315 56.275 1.00 43.35 H new ATOM 767 N ALA A 49 -2.253 -6.519 58.292 1.00 33.23 N ATOM 768 CA ALA A 49 -1.612 -7.702 58.849 1.00 2.00 C ATOM 769 C ALA A 49 -2.225 -8.979 58.306 1.00 71.01 C ATOM 770 O ALA A 49 -1.511 -9.919 57.956 1.00 35.52 O ATOM 771 CB ALA A 49 -1.733 -7.686 60.374 1.00 23.43 C ATOM 0 H ALA A 49 -2.751 -5.931 58.960 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.562 -7.680 58.557 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.252 -8.573 60.786 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.247 -6.793 60.768 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.786 -7.680 60.655 1.00 23.43 H new ATOM 777 N LYS A 50 -3.546 -9.005 58.209 1.00 4.25 N ATOM 778 CA LYS A 50 -4.218 -10.173 57.673 1.00 23.31 C ATOM 779 C LYS A 50 -3.788 -10.415 56.231 1.00 72.12 C ATOM 780 O LYS A 50 -3.669 -11.554 55.784 1.00 75.31 O ATOM 781 CB LYS A 50 -5.738 -9.974 57.722 1.00 25.20 C ATOM 782 CG LYS A 50 -6.224 -9.685 59.158 1.00 15.54 C ATOM 783 CD LYS A 50 -5.961 -10.874 60.094 1.00 73.13 C ATOM 784 CE LYS A 50 -6.654 -10.617 61.435 1.00 33.33 C ATOM 785 NZ LYS A 50 -8.114 -10.422 61.211 1.00 30.21 N ATOM 0 H LYS A 50 -4.163 -8.243 58.490 1.00 4.25 H new ATOM 0 HA LYS A 50 -3.945 -11.037 58.279 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.019 -9.148 57.068 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.235 -10.866 57.341 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -5.718 -8.800 59.543 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -7.291 -9.462 59.144 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -6.336 -11.795 59.647 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -4.889 -11.005 60.243 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -6.488 -11.457 62.109 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -6.228 -9.735 61.914 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -8.638 -10.715 62.060 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -8.304 -9.418 61.016 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -8.421 -10.997 60.400 1.00 30.21 H new ATOM 799 N LYS A 51 -3.608 -9.318 55.497 1.00 23.43 N ATOM 800 CA LYS A 51 -3.247 -9.403 54.088 1.00 54.50 C ATOM 801 C LYS A 51 -1.923 -10.133 53.855 1.00 75.32 C ATOM 802 O LYS A 51 -1.822 -10.960 52.947 1.00 61.01 O ATOM 803 CB LYS A 51 -3.143 -7.964 53.553 1.00 24.15 C ATOM 804 CG LYS A 51 -2.883 -7.913 52.038 1.00 5.50 C ATOM 805 CD LYS A 51 -4.160 -8.238 51.258 1.00 53.11 C ATOM 806 CE LYS A 51 -3.889 -8.032 49.772 1.00 31.35 C ATOM 807 NZ LYS A 51 -5.070 -8.481 48.979 1.00 54.42 N ATOM 0 H LYS A 51 -3.706 -8.367 55.854 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.012 -9.979 53.567 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.066 -7.429 53.778 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.339 -7.444 54.074 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.523 -6.923 51.759 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -2.099 -8.623 51.774 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -4.467 -9.267 51.447 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -4.977 -7.596 51.586 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -3.683 -6.980 49.572 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -3.003 -8.593 49.473 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -4.882 -8.339 47.966 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -5.247 -9.490 49.161 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -5.905 -7.928 49.257 1.00 54.42 H new ATOM 821 N LEU A 52 -0.909 -9.838 54.668 1.00 14.24 N ATOM 822 CA LEU A 52 0.381 -10.502 54.502 1.00 55.12 C ATOM 823 C LEU A 52 0.250 -12.000 54.736 1.00 73.34 C ATOM 824 O LEU A 52 0.923 -12.806 54.093 1.00 73.02 O ATOM 825 CB LEU A 52 1.446 -9.902 55.441 1.00 71.21 C ATOM 826 CG LEU A 52 2.832 -10.514 55.148 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.369 -10.007 53.795 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.803 -10.100 56.263 1.00 45.20 C ATOM 0 H LEU A 52 -0.953 -9.161 55.430 1.00 14.24 H new ATOM 0 HA LEU A 52 0.707 -10.338 53.475 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.485 -8.820 55.312 1.00 71.21 H new ATOM 0 HB3 LEU A 52 1.171 -10.090 56.479 1.00 71.21 H new ATOM 0 HG LEU A 52 2.742 -11.599 55.106 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.347 -10.448 53.603 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.680 -10.293 53.000 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.460 -8.921 53.823 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.786 -10.527 56.066 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.879 -9.013 56.294 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.434 -10.465 57.221 1.00 45.20 H new ATOM 840 N ASN A 53 -0.585 -12.357 55.710 1.00 30.55 N ATOM 841 CA ASN A 53 -0.759 -13.754 56.082 1.00 12.22 C ATOM 842 C ASN A 53 -1.175 -14.627 54.901 1.00 20.35 C ATOM 843 O ASN A 53 -0.673 -15.742 54.742 1.00 22.15 O ATOM 844 CB ASN A 53 -1.853 -13.812 57.156 1.00 4.55 C ATOM 845 CG ASN A 53 -1.988 -15.212 57.739 1.00 21.40 C ATOM 846 OD1 ASN A 53 -2.910 -15.948 57.384 1.00 11.02 O ATOM 847 ND2 ASN A 53 -1.155 -15.603 58.656 1.00 12.51 N ATOM 0 H ASN A 53 -1.147 -11.700 56.251 1.00 30.55 H new ATOM 0 HA ASN A 53 0.194 -14.139 56.444 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.620 -13.106 57.953 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.805 -13.503 56.724 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -1.263 -16.522 59.085 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.393 -14.991 58.947 1.00 12.51 H new ATOM 854 N ASP A 54 -2.084 -14.121 54.074 1.00 50.01 N ATOM 855 CA ASP A 54 -2.531 -14.876 52.910 1.00 62.34 C ATOM 856 C ASP A 54 -1.403 -15.162 51.915 1.00 11.11 C ATOM 857 O ASP A 54 -1.352 -16.232 51.309 1.00 73.25 O ATOM 858 CB ASP A 54 -3.645 -14.107 52.198 1.00 11.40 C ATOM 859 CG ASP A 54 -4.270 -14.979 51.114 1.00 5.23 C ATOM 860 OD1 ASP A 54 -3.899 -16.138 51.026 1.00 44.54 O ATOM 861 OD2 ASP A 54 -5.110 -14.474 50.388 1.00 12.01 O ATOM 0 H ASP A 54 -2.520 -13.205 54.185 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.894 -15.837 53.275 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.406 -13.805 52.917 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.244 -13.195 51.756 1.00 11.40 H new