USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 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= -6.73! C(o=-6.8!,f=-9.6!) USER MOD Set 1.2: A 33 GLN : amide:sc= -0.0761 X(o=-6.8,f=-6.7) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 12 ASN : amide:sc= -0.887! C(o=-0.89!,f=-7.2!) USER MOD Single : A 19 HIS : no HD1:sc= -0.439 X(o=-0.44,f=-0.13) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.406! F(o=-1.7,f=-0.41!) USER MOD Single : A 24 ASN : amide:sc= -0.183 K(o=-0.18,f=-1) USER MOD Single : A 27 GLN : amide:sc= -3.33 K(o=-3.3,f=-8.6!) USER MOD Single : A 34 SER OG : rot 160:sc= -1.12! USER MOD Single : A 36 LYS NZ :NH3+ -153:sc= -0.298 (180deg=-1.17) 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 -96:sc= 0.757 USER MOD Single : A 44 ASN : amide:sc= -0.0932 X(o=-0.093,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -4.58 K(o=-4.6,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.134 1.129 0.678 1.00 0.00 N ATOM 182 CA GLN A 11 89.574 1.671 -0.600 1.00 0.00 C ATOM 183 C GLN A 11 90.217 3.036 -0.430 1.00 0.00 C ATOM 184 O GLN A 11 91.052 3.442 -1.238 1.00 0.00 O ATOM 185 CB GLN A 11 88.412 1.741 -1.591 1.00 0.00 C ATOM 186 CG GLN A 11 88.826 2.215 -2.976 1.00 0.00 C ATOM 187 CD GLN A 11 87.642 2.481 -3.886 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.542 1.977 -3.657 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.864 3.274 -4.928 1.00 0.00 N ATOM 0 HA GLN A 11 90.328 0.995 -1.003 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.955 0.755 -1.674 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.649 2.413 -1.198 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.417 3.126 -2.881 1.00 0.00 H new ATOM 0 HG3 GLN A 11 89.469 1.464 -3.435 1.00 0.00 H new ATOM 0 HE21 GLN A 11 88.792 3.670 -5.079 1.00 0.00 H new ATOM 0 HE22 GLN A 11 87.107 3.487 -5.577 1.00 0.00 H new ATOM 198 N ASN A 12 89.837 3.744 0.625 1.00 0.00 N ATOM 199 CA ASN A 12 90.395 5.061 0.879 1.00 0.00 C ATOM 200 C ASN A 12 91.919 4.995 0.881 1.00 0.00 C ATOM 201 O ASN A 12 92.587 5.883 0.345 1.00 0.00 O ATOM 202 CB ASN A 12 89.879 5.617 2.211 1.00 0.00 C ATOM 203 CG ASN A 12 90.437 4.882 3.417 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.799 3.709 3.332 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.506 5.571 4.550 1.00 0.00 N ATOM 0 H ASN A 12 89.151 3.431 1.312 1.00 0.00 H new ATOM 0 HA ASN A 12 90.076 5.733 0.083 1.00 0.00 H new ATOM 0 HB2 ASN A 12 90.140 6.673 2.283 1.00 0.00 H new ATOM 0 HB3 ASN A 12 88.791 5.556 2.227 1.00 0.00 H new ATOM 0 HD21 ASN A 12 90.870 5.129 5.394 1.00 0.00 H new ATOM 0 HD22 ASN A 12 90.195 6.542 4.576 1.00 0.00 H new ATOM 212 N ALA A 13 92.472 3.952 1.499 1.00 0.00 N ATOM 213 CA ALA A 13 93.919 3.808 1.575 1.00 0.00 C ATOM 214 C ALA A 13 94.557 3.864 0.190 1.00 0.00 C ATOM 215 O ALA A 13 95.644 4.410 0.026 1.00 0.00 O ATOM 216 CB ALA A 13 94.285 2.506 2.272 1.00 0.00 C ATOM 0 H ALA A 13 91.944 3.204 1.949 1.00 0.00 H new ATOM 0 HA ALA A 13 94.308 4.644 2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.370 2.412 2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.874 2.506 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.873 1.666 1.713 1.00 0.00 H new ATOM 222 N PHE A 14 93.876 3.307 -0.804 1.00 0.00 N ATOM 223 CA PHE A 14 94.393 3.298 -2.170 1.00 0.00 C ATOM 224 C PHE A 14 94.708 4.706 -2.636 1.00 0.00 C ATOM 225 O PHE A 14 95.834 5.012 -3.031 1.00 0.00 O ATOM 226 CB PHE A 14 93.349 2.685 -3.100 1.00 0.00 C ATOM 227 CG PHE A 14 93.639 2.858 -4.569 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.943 2.911 -5.038 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.600 2.976 -5.478 1.00 0.00 C ATOM 230 CE1 PHE A 14 95.202 3.077 -6.386 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.853 3.141 -6.826 1.00 0.00 C ATOM 232 CZ PHE A 14 94.156 3.192 -7.281 1.00 0.00 C ATOM 0 H PHE A 14 92.968 2.857 -0.692 1.00 0.00 H new ATOM 0 HA PHE A 14 95.310 2.709 -2.191 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.268 1.620 -2.882 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.379 3.130 -2.880 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.765 2.822 -4.343 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.579 2.938 -5.128 1.00 0.00 H new ATOM 0 HE1 PHE A 14 96.222 3.117 -6.739 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.033 3.230 -7.523 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.357 3.322 -8.334 1.00 0.00 H new ATOM 242 N TRP A 15 93.701 5.555 -2.585 1.00 0.00 N ATOM 243 CA TRP A 15 93.855 6.944 -3.002 1.00 0.00 C ATOM 244 C TRP A 15 94.959 7.632 -2.208 1.00 0.00 C ATOM 245 O TRP A 15 95.915 8.135 -2.781 1.00 0.00 O ATOM 246 CB TRP A 15 92.555 7.706 -2.797 1.00 0.00 C ATOM 247 CG TRP A 15 91.672 7.743 -4.002 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.445 6.734 -4.894 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.889 8.854 -4.442 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.565 7.154 -5.863 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.210 8.454 -5.607 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.698 10.151 -3.959 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.352 9.306 -6.297 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.846 10.997 -4.645 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.182 10.571 -5.803 1.00 0.00 C ATOM 0 H TRP A 15 92.765 5.312 -2.260 1.00 0.00 H new ATOM 0 HA TRP A 15 94.120 6.944 -4.059 1.00 0.00 H new ATOM 0 HB2 TRP A 15 92.006 7.252 -1.972 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.789 8.728 -2.500 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.891 5.752 -4.845 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.231 6.591 -6.645 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.206 10.486 -3.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.839 8.980 -7.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.690 12.002 -4.282 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.522 11.255 -6.316 1.00 0.00 H new ATOM 266 N GLU A 16 94.811 7.645 -0.885 1.00 0.00 N ATOM 267 CA GLU A 16 95.785 8.271 0.012 1.00 0.00 C ATOM 268 C GLU A 16 97.193 7.715 -0.213 1.00 0.00 C ATOM 269 O GLU A 16 98.199 8.431 -0.071 1.00 0.00 O ATOM 270 CB GLU A 16 95.372 8.051 1.470 1.00 0.00 C ATOM 271 CG GLU A 16 93.946 8.483 1.775 1.00 0.00 C ATOM 272 CD GLU A 16 93.642 8.475 3.260 1.00 0.00 C ATOM 273 OE1 GLU A 16 93.921 7.451 3.919 1.00 0.00 O ATOM 274 OE2 GLU A 16 93.122 9.492 3.766 1.00 0.00 O ATOM 0 H GLU A 16 94.016 7.224 -0.404 1.00 0.00 H new ATOM 0 HA GLU A 16 95.802 9.338 -0.208 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.482 6.994 1.714 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.055 8.600 2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 16 93.781 9.485 1.379 1.00 0.00 H new ATOM 0 HG3 GLU A 16 93.251 7.819 1.262 1.00 0.00 H new ATOM 281 N ILE A 17 97.250 6.482 -0.701 1.00 0.00 N ATOM 282 CA ILE A 17 98.526 5.890 -1.053 1.00 0.00 C ATOM 283 C ILE A 17 98.996 6.576 -2.319 1.00 0.00 C ATOM 284 O ILE A 17 100.153 6.957 -2.445 1.00 0.00 O ATOM 285 CB ILE A 17 98.455 4.356 -1.263 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.304 3.605 0.071 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.700 3.867 -1.982 1.00 0.00 C ATOM 288 CD1 ILE A 17 98.955 4.288 1.257 1.00 0.00 C ATOM 0 H ILE A 17 96.439 5.884 -0.859 1.00 0.00 H new ATOM 0 HA ILE A 17 99.223 6.036 -0.228 1.00 0.00 H new ATOM 0 HB ILE A 17 97.574 4.150 -1.871 1.00 0.00 H new ATOM 0 HG12 ILE A 17 97.242 3.475 0.281 1.00 0.00 H new ATOM 0 HG13 ILE A 17 98.732 2.609 -0.038 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.638 2.788 -2.124 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.775 4.357 -2.953 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.581 4.105 -1.386 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.798 3.688 2.153 1.00 0.00 H new ATOM 0 HD12 ILE A 17 100.024 4.394 1.074 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.511 5.274 1.398 1.00 0.00 H new ATOM 300 N LEU A 18 98.051 6.773 -3.229 1.00 0.00 N ATOM 301 CA LEU A 18 98.302 7.472 -4.477 1.00 0.00 C ATOM 302 C LEU A 18 98.272 8.980 -4.251 1.00 0.00 C ATOM 303 O LEU A 18 98.672 9.759 -5.116 1.00 0.00 O ATOM 304 CB LEU A 18 97.227 7.106 -5.509 1.00 0.00 C ATOM 305 CG LEU A 18 97.731 6.414 -6.780 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.842 5.428 -6.464 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.582 5.716 -7.492 1.00 0.00 C ATOM 0 H LEU A 18 97.089 6.451 -3.120 1.00 0.00 H new ATOM 0 HA LEU A 18 99.284 7.176 -4.845 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.496 6.455 -5.029 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.702 8.017 -5.798 1.00 0.00 H new ATOM 0 HG LEU A 18 98.141 7.177 -7.442 1.00 0.00 H new ATOM 0 HD11 LEU A 18 99.179 4.953 -7.385 1.00 0.00 H new ATOM 0 HD12 LEU A 18 99.676 5.956 -6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.469 4.667 -5.778 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.955 5.229 -8.393 1.00 0.00 H new ATOM 0 HD22 LEU A 18 96.144 4.969 -6.830 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.823 6.450 -7.764 1.00 0.00 H new ATOM 319 N HIS A 19 97.743 9.383 -3.100 1.00 0.00 N ATOM 320 CA HIS A 19 97.596 10.786 -2.777 1.00 0.00 C ATOM 321 C HIS A 19 98.673 11.292 -1.832 1.00 0.00 C ATOM 322 O HIS A 19 98.670 12.472 -1.515 1.00 0.00 O ATOM 323 CB HIS A 19 96.215 11.041 -2.165 1.00 0.00 C ATOM 324 CG HIS A 19 95.245 11.689 -3.104 1.00 0.00 C ATOM 325 ND1 HIS A 19 93.902 11.822 -2.820 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.424 12.239 -4.329 1.00 0.00 C ATOM 327 CE1 HIS A 19 93.297 12.422 -3.829 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.198 12.686 -4.757 1.00 0.00 N ATOM 0 H HIS A 19 97.409 8.748 -2.375 1.00 0.00 H new ATOM 0 HA HIS A 19 97.703 11.336 -3.712 1.00 0.00 H new ATOM 0 HB2 HIS A 19 95.798 10.093 -1.825 1.00 0.00 H new ATOM 0 HB3 HIS A 19 96.330 11.673 -1.284 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.357 12.312 -4.868 1.00 0.00 H new ATOM 0 HE1 HIS A 19 92.244 12.657 -3.885 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.013 13.147 -5.648 1.00 0.00 H new ATOM 337 N LEU A 20 99.606 10.434 -1.402 1.00 0.00 N ATOM 338 CA LEU A 20 100.685 10.888 -0.515 1.00 0.00 C ATOM 339 C LEU A 20 101.674 11.810 -1.259 1.00 0.00 C ATOM 340 O LEU A 20 102.659 11.358 -1.872 1.00 0.00 O ATOM 341 CB LEU A 20 101.429 9.692 0.101 1.00 0.00 C ATOM 342 CG LEU A 20 100.716 8.993 1.270 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.706 8.201 2.107 1.00 0.00 C ATOM 344 CD2 LEU A 20 99.970 9.996 2.143 1.00 0.00 C ATOM 0 H LEU A 20 99.638 9.444 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 20 100.227 11.463 0.290 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.608 8.956 -0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.405 10.034 0.447 1.00 0.00 H new ATOM 0 HG LEU A 20 99.986 8.304 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.180 7.714 2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.186 7.445 1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.463 8.874 2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 20 99.476 9.470 2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 20 100.676 10.720 2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.223 10.516 1.543 1.00 0.00 H new ATOM 356 N PRO A 21 101.466 13.138 -1.183 1.00 0.00 N ATOM 357 CA PRO A 21 102.346 14.097 -1.830 1.00 0.00 C ATOM 358 C PRO A 21 103.629 14.222 -1.053 1.00 0.00 C ATOM 359 O PRO A 21 103.723 15.046 -0.151 1.00 0.00 O ATOM 360 CB PRO A 21 101.551 15.416 -1.800 1.00 0.00 C ATOM 361 CG PRO A 21 100.206 15.064 -1.246 1.00 0.00 C ATOM 362 CD PRO A 21 100.415 13.825 -0.428 1.00 0.00 C ATOM 0 HA PRO A 21 102.624 13.808 -2.844 1.00 0.00 H new ATOM 0 HB2 PRO A 21 102.049 16.159 -1.177 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.464 15.844 -2.799 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.810 15.875 -0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.487 14.888 -2.046 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.728 14.056 0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.507 13.226 -0.354 1.00 0.00 H new ATOM 370 N ASN A 22 104.619 13.415 -1.432 1.00 0.00 N ATOM 371 CA ASN A 22 105.943 13.432 -0.774 1.00 0.00 C ATOM 372 C ASN A 22 106.448 12.024 -0.552 1.00 0.00 C ATOM 373 O ASN A 22 107.580 11.826 -0.115 1.00 0.00 O ATOM 374 CB ASN A 22 105.931 14.155 0.587 1.00 0.00 C ATOM 375 CG ASN A 22 106.354 15.607 0.482 1.00 0.00 C ATOM 376 OD1 ASN A 22 107.493 15.932 1.084 1.00 0.00 O flip ATOM 377 ND2 ASN A 22 105.672 16.426 -0.133 1.00 0.00 N flip ATOM 0 H ASN A 22 104.538 12.738 -2.191 1.00 0.00 H new ATOM 0 HA ASN A 22 106.601 13.979 -1.450 1.00 0.00 H new ATOM 0 HB2 ASN A 22 104.929 14.103 1.013 1.00 0.00 H new ATOM 0 HB3 ASN A 22 106.597 13.636 1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 22 104.804 16.133 -0.581 1.00 0.00 H new ATOM 0 HD22 ASN A 22 105.975 17.398 -0.195 1.00 0.00 H new ATOM 384 N LEU A 23 105.623 11.047 -0.880 1.00 0.00 N ATOM 385 CA LEU A 23 106.023 9.669 -0.735 1.00 0.00 C ATOM 386 C LEU A 23 106.458 9.150 -2.083 1.00 0.00 C ATOM 387 O LEU A 23 105.757 9.362 -3.073 1.00 0.00 O ATOM 388 CB LEU A 23 104.874 8.818 -0.191 1.00 0.00 C ATOM 389 CG LEU A 23 105.122 7.308 -0.223 1.00 0.00 C ATOM 390 CD1 LEU A 23 106.256 6.936 0.717 1.00 0.00 C ATOM 391 CD2 LEU A 23 103.856 6.548 0.141 1.00 0.00 C ATOM 0 H LEU A 23 104.681 11.185 -1.245 1.00 0.00 H new ATOM 0 HA LEU A 23 106.847 9.608 -0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.674 9.117 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 23 103.975 9.036 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 23 105.408 7.029 -1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.419 5.859 0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 23 107.166 7.451 0.410 1.00 0.00 H new ATOM 0 HD13 LEU A 23 105.997 7.231 1.734 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.054 5.477 0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.537 6.831 1.144 1.00 0.00 H new ATOM 0 HD23 LEU A 23 103.068 6.791 -0.572 1.00 0.00 H new ATOM 403 N ASN A 24 107.586 8.442 -2.135 1.00 0.00 N ATOM 404 CA ASN A 24 108.021 7.880 -3.407 1.00 0.00 C ATOM 405 C ASN A 24 106.779 7.297 -4.058 1.00 0.00 C ATOM 406 O ASN A 24 106.050 6.549 -3.405 1.00 0.00 O ATOM 407 CB ASN A 24 109.087 6.799 -3.195 1.00 0.00 C ATOM 408 CG ASN A 24 110.397 7.136 -3.878 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.766 8.304 -3.998 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.109 6.110 -4.329 1.00 0.00 N ATOM 0 H ASN A 24 108.195 8.250 -1.340 1.00 0.00 H new ATOM 0 HA ASN A 24 108.477 8.642 -4.038 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.261 6.669 -2.127 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.716 5.848 -3.576 1.00 0.00 H new ATOM 0 HD21 ASN A 24 112.000 6.274 -4.797 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.765 5.158 -4.208 1.00 0.00 H new ATOM 417 N GLU A 25 106.494 7.626 -5.310 1.00 0.00 N ATOM 418 CA GLU A 25 105.300 7.102 -5.942 1.00 0.00 C ATOM 419 C GLU A 25 105.473 5.612 -6.213 1.00 0.00 C ATOM 420 O GLU A 25 104.508 4.851 -6.217 1.00 0.00 O ATOM 421 CB GLU A 25 104.996 7.917 -7.196 1.00 0.00 C ATOM 422 CG GLU A 25 105.995 7.707 -8.324 1.00 0.00 C ATOM 423 CD GLU A 25 107.148 8.691 -8.276 1.00 0.00 C ATOM 424 OE1 GLU A 25 108.117 8.433 -7.531 1.00 0.00 O ATOM 425 OE2 GLU A 25 107.083 9.718 -8.984 1.00 0.00 O ATOM 0 H GLU A 25 107.061 8.240 -5.895 1.00 0.00 H new ATOM 0 HA GLU A 25 104.437 7.198 -5.283 1.00 0.00 H new ATOM 0 HB2 GLU A 25 103.999 7.658 -7.553 1.00 0.00 H new ATOM 0 HB3 GLU A 25 104.976 8.975 -6.934 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.387 6.691 -8.272 1.00 0.00 H new ATOM 0 HG3 GLU A 25 105.482 7.802 -9.281 1.00 0.00 H new ATOM 432 N GLU A 26 106.728 5.198 -6.344 1.00 0.00 N ATOM 433 CA GLU A 26 107.070 3.791 -6.502 1.00 0.00 C ATOM 434 C GLU A 26 106.784 3.092 -5.171 1.00 0.00 C ATOM 435 O GLU A 26 106.399 1.919 -5.116 1.00 0.00 O ATOM 436 CB GLU A 26 108.543 3.628 -6.885 1.00 0.00 C ATOM 437 CG GLU A 26 108.745 2.994 -8.251 1.00 0.00 C ATOM 438 CD GLU A 26 110.100 3.317 -8.853 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.126 3.043 -8.194 1.00 0.00 O ATOM 440 OE2 GLU A 26 110.135 3.844 -9.985 1.00 0.00 O ATOM 0 H GLU A 26 107.533 5.825 -6.344 1.00 0.00 H new ATOM 0 HA GLU A 26 106.476 3.349 -7.302 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.024 4.606 -6.872 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.041 3.017 -6.132 1.00 0.00 H new ATOM 0 HG2 GLU A 26 108.639 1.913 -8.164 1.00 0.00 H new ATOM 0 HG3 GLU A 26 107.961 3.338 -8.926 1.00 0.00 H new ATOM 447 N GLN A 27 106.867 3.903 -4.115 1.00 0.00 N ATOM 448 CA GLN A 27 106.526 3.475 -2.771 1.00 0.00 C ATOM 449 C GLN A 27 105.008 3.439 -2.651 1.00 0.00 C ATOM 450 O GLN A 27 104.431 2.551 -2.019 1.00 0.00 O ATOM 451 CB GLN A 27 107.121 4.418 -1.720 1.00 0.00 C ATOM 452 CG GLN A 27 108.301 3.825 -0.964 1.00 0.00 C ATOM 453 CD GLN A 27 107.919 2.602 -0.152 1.00 0.00 C ATOM 454 OE1 GLN A 27 107.538 2.710 1.014 1.00 0.00 O ATOM 455 NE2 GLN A 27 108.019 1.429 -0.766 1.00 0.00 N ATOM 0 H GLN A 27 107.173 4.874 -4.175 1.00 0.00 H new ATOM 0 HA GLN A 27 106.943 2.484 -2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.440 5.338 -2.209 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.343 4.690 -1.006 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.084 3.556 -1.673 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.719 4.581 -0.300 1.00 0.00 H new ATOM 0 HE21 GLN A 27 108.339 1.385 -1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 27 107.776 0.571 -0.270 1.00 0.00 H new ATOM 464 N ARG A 28 104.369 4.432 -3.279 1.00 0.00 N ATOM 465 CA ARG A 28 102.920 4.546 -3.263 1.00 0.00 C ATOM 466 C ARG A 28 102.278 3.361 -3.975 1.00 0.00 C ATOM 467 O ARG A 28 101.507 2.623 -3.369 1.00 0.00 O ATOM 468 CB ARG A 28 102.475 5.873 -3.901 1.00 0.00 C ATOM 469 CG ARG A 28 102.970 7.103 -3.146 1.00 0.00 C ATOM 470 CD ARG A 28 102.087 8.328 -3.380 1.00 0.00 C ATOM 471 NE ARG A 28 102.861 9.494 -3.803 1.00 0.00 N ATOM 472 CZ ARG A 28 103.119 9.796 -5.073 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.681 9.016 -6.053 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.820 10.882 -5.365 1.00 0.00 N ATOM 0 H ARG A 28 104.841 5.167 -3.805 1.00 0.00 H new ATOM 0 HA ARG A 28 102.587 4.538 -2.225 1.00 0.00 H new ATOM 0 HB2 ARG A 28 102.839 5.915 -4.927 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.386 5.898 -3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 28 103.003 6.882 -2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.990 7.330 -3.456 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.340 8.095 -4.139 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.547 8.565 -2.463 1.00 0.00 H new ATOM 0 HE ARG A 28 103.226 10.114 -3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 28 102.142 8.178 -5.835 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.883 9.255 -7.024 1.00 0.00 H new ATOM 0 HH21 ARG A 28 104.161 11.485 -4.617 1.00 0.00 H new ATOM 0 HH22 ARG A 28 104.018 11.115 -6.338 1.00 0.00 H new ATOM 488 N ASN A 29 102.593 3.155 -5.256 1.00 0.00 N ATOM 489 CA ASN A 29 102.017 2.034 -5.989 1.00 0.00 C ATOM 490 C ASN A 29 102.354 0.716 -5.303 1.00 0.00 C ATOM 491 O ASN A 29 101.477 -0.126 -5.111 1.00 0.00 O ATOM 492 CB ASN A 29 102.494 2.018 -7.444 1.00 0.00 C ATOM 493 CG ASN A 29 103.998 1.967 -7.570 1.00 0.00 C ATOM 494 OD1 ASN A 29 104.636 2.979 -7.851 1.00 0.00 O ATOM 495 ND2 ASN A 29 104.572 0.786 -7.374 1.00 0.00 N ATOM 0 H ASN A 29 103.232 3.739 -5.796 1.00 0.00 H new ATOM 0 HA ASN A 29 100.934 2.158 -5.992 1.00 0.00 H new ATOM 0 HB2 ASN A 29 102.063 1.156 -7.953 1.00 0.00 H new ATOM 0 HB3 ASN A 29 102.122 2.907 -7.953 1.00 0.00 H new ATOM 0 HD21 ASN A 29 105.584 0.691 -7.455 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.001 -0.027 -7.142 1.00 0.00 H new ATOM 502 N GLY A 30 103.620 0.541 -4.913 1.00 0.00 N ATOM 503 CA GLY A 30 104.002 -0.683 -4.231 1.00 0.00 C ATOM 504 C GLY A 30 103.164 -0.904 -2.987 1.00 0.00 C ATOM 505 O GLY A 30 102.845 -2.043 -2.624 1.00 0.00 O ATOM 0 H GLY A 30 104.373 1.214 -5.055 1.00 0.00 H new ATOM 0 HA2 GLY A 30 103.885 -1.530 -4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.056 -0.636 -3.958 1.00 0.00 H new ATOM 509 N PHE A 31 102.783 0.200 -2.351 1.00 0.00 N ATOM 510 CA PHE A 31 101.955 0.150 -1.155 1.00 0.00 C ATOM 511 C PHE A 31 100.555 -0.348 -1.502 1.00 0.00 C ATOM 512 O PHE A 31 99.940 -1.093 -0.737 1.00 0.00 O ATOM 513 CB PHE A 31 101.876 1.535 -0.504 1.00 0.00 C ATOM 514 CG PHE A 31 102.907 1.754 0.569 1.00 0.00 C ATOM 515 CD1 PHE A 31 103.106 0.803 1.553 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.677 2.908 0.590 1.00 0.00 C ATOM 517 CE1 PHE A 31 104.052 0.993 2.541 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.626 3.104 1.576 1.00 0.00 C ATOM 519 CZ PHE A 31 104.814 2.145 2.552 1.00 0.00 C ATOM 0 H PHE A 31 103.037 1.143 -2.647 1.00 0.00 H new ATOM 0 HA PHE A 31 102.409 -0.544 -0.447 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.997 2.297 -1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.883 1.670 -0.075 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.514 -0.100 1.549 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.534 3.660 -0.171 1.00 0.00 H new ATOM 0 HE1 PHE A 31 104.196 0.242 3.304 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.220 4.006 1.583 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.556 2.296 3.323 1.00 0.00 H new ATOM 529 N ILE A 32 100.059 0.067 -2.667 1.00 0.00 N ATOM 530 CA ILE A 32 98.731 -0.339 -3.116 1.00 0.00 C ATOM 531 C ILE A 32 98.691 -1.822 -3.437 1.00 0.00 C ATOM 532 O ILE A 32 97.785 -2.524 -3.010 1.00 0.00 O ATOM 533 CB ILE A 32 98.259 0.427 -4.371 1.00 0.00 C ATOM 534 CG1 ILE A 32 98.806 1.851 -4.388 1.00 0.00 C ATOM 535 CG2 ILE A 32 96.739 0.442 -4.432 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.346 2.657 -5.578 1.00 0.00 C ATOM 0 H ILE A 32 100.555 0.681 -3.313 1.00 0.00 H new ATOM 0 HA ILE A 32 98.063 -0.105 -2.287 1.00 0.00 H new ATOM 0 HB ILE A 32 98.646 -0.089 -5.250 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.501 2.360 -3.474 1.00 0.00 H new ATOM 0 HG13 ILE A 32 99.895 1.814 -4.383 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.416 0.984 -5.320 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.367 -0.581 -4.476 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.344 0.934 -3.543 1.00 0.00 H new ATOM 0 HD11 ILE A 32 98.773 3.659 -5.526 1.00 0.00 H new ATOM 0 HD12 ILE A 32 98.675 2.170 -6.496 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.258 2.725 -5.573 1.00 0.00 H new ATOM 548 N GLN A 33 99.676 -2.293 -4.194 1.00 0.00 N ATOM 549 CA GLN A 33 99.730 -3.702 -4.569 1.00 0.00 C ATOM 550 C GLN A 33 99.758 -4.590 -3.329 1.00 0.00 C ATOM 551 O GLN A 33 98.961 -5.529 -3.199 1.00 0.00 O ATOM 552 CB GLN A 33 100.959 -3.979 -5.436 1.00 0.00 C ATOM 553 CG GLN A 33 101.014 -3.143 -6.705 1.00 0.00 C ATOM 554 CD GLN A 33 102.251 -3.429 -7.534 1.00 0.00 C ATOM 555 OE1 GLN A 33 102.334 -4.453 -8.211 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.222 -2.523 -7.482 1.00 0.00 N ATOM 0 H GLN A 33 100.442 -1.726 -4.558 1.00 0.00 H new ATOM 0 HA GLN A 33 98.833 -3.933 -5.144 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.857 -3.790 -4.848 1.00 0.00 H new ATOM 0 HB3 GLN A 33 100.971 -5.035 -5.706 1.00 0.00 H new ATOM 0 HG2 GLN A 33 100.125 -3.339 -7.305 1.00 0.00 H new ATOM 0 HG3 GLN A 33 100.994 -2.086 -6.441 1.00 0.00 H new ATOM 0 HE21 GLN A 33 103.110 -1.688 -6.907 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.079 -2.663 -8.017 1.00 0.00 H new ATOM 565 N SER A 34 100.661 -4.278 -2.402 1.00 0.00 N ATOM 566 CA SER A 34 100.764 -5.049 -1.170 1.00 0.00 C ATOM 567 C SER A 34 99.447 -4.990 -0.403 1.00 0.00 C ATOM 568 O SER A 34 99.000 -5.984 0.168 1.00 0.00 O ATOM 569 CB SER A 34 101.911 -4.526 -0.301 1.00 0.00 C ATOM 570 OG SER A 34 101.965 -5.213 0.939 1.00 0.00 O ATOM 0 H SER A 34 101.323 -3.506 -2.480 1.00 0.00 H new ATOM 0 HA SER A 34 100.975 -6.087 -1.427 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.857 -4.648 -0.829 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.780 -3.459 -0.124 1.00 0.00 H new ATOM 0 HG SER A 34 102.856 -5.108 1.333 1.00 0.00 H new ATOM 576 N LEU A 35 98.811 -3.821 -0.434 1.00 0.00 N ATOM 577 CA LEU A 35 97.518 -3.624 0.213 1.00 0.00 C ATOM 578 C LEU A 35 96.389 -4.250 -0.607 1.00 0.00 C ATOM 579 O LEU A 35 95.394 -4.710 -0.056 1.00 0.00 O ATOM 580 CB LEU A 35 97.235 -2.130 0.403 1.00 0.00 C ATOM 581 CG LEU A 35 95.757 -1.775 0.591 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.170 -2.560 1.756 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.585 -0.275 0.800 1.00 0.00 C ATOM 0 H LEU A 35 99.174 -2.992 -0.904 1.00 0.00 H new ATOM 0 HA LEU A 35 97.560 -4.114 1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.792 -1.777 1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.617 -1.589 -0.463 1.00 0.00 H new ATOM 0 HG LEU A 35 95.215 -2.050 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.119 -2.298 1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.257 -3.628 1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.713 -2.317 2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.528 -0.045 0.931 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.137 0.034 1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.967 0.260 -0.069 1.00 0.00 H new ATOM 595 N LYS A 36 96.540 -4.219 -1.930 1.00 0.00 N ATOM 596 CA LYS A 36 95.524 -4.729 -2.847 1.00 0.00 C ATOM 597 C LYS A 36 95.444 -6.245 -2.872 1.00 0.00 C ATOM 598 O LYS A 36 94.405 -6.795 -3.240 1.00 0.00 O ATOM 599 CB LYS A 36 95.755 -4.206 -4.268 1.00 0.00 C ATOM 600 CG LYS A 36 94.485 -3.693 -4.933 1.00 0.00 C ATOM 601 CD LYS A 36 94.410 -4.102 -6.396 1.00 0.00 C ATOM 602 CE LYS A 36 95.161 -3.124 -7.286 1.00 0.00 C ATOM 603 NZ LYS A 36 94.670 -1.727 -7.119 1.00 0.00 N ATOM 0 H LYS A 36 97.366 -3.841 -2.394 1.00 0.00 H new ATOM 0 HA LYS A 36 94.571 -4.360 -2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.491 -3.403 -4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.179 -5.004 -4.877 1.00 0.00 H new ATOM 0 HG2 LYS A 36 93.615 -4.080 -4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.448 -2.606 -4.857 1.00 0.00 H new ATOM 0 HD2 LYS A 36 94.828 -5.101 -6.518 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.367 -4.153 -6.708 1.00 0.00 H new ATOM 0 HE2 LYS A 36 96.225 -3.165 -7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 36 95.052 -3.425 -8.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 94.839 -1.193 -7.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 93.651 -1.740 -6.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 95.177 -1.272 -6.333 1.00 0.00 H new ATOM 617 N ASP A 37 96.499 -6.939 -2.458 1.00 0.00 N ATOM 618 CA ASP A 37 96.454 -8.394 -2.428 1.00 0.00 C ATOM 619 C ASP A 37 95.873 -8.880 -1.099 1.00 0.00 C ATOM 620 O ASP A 37 95.617 -10.071 -0.920 1.00 0.00 O ATOM 621 CB ASP A 37 97.852 -8.981 -2.642 1.00 0.00 C ATOM 622 CG ASP A 37 98.780 -8.729 -1.470 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.760 -9.532 -0.513 1.00 0.00 O ATOM 624 OD2 ASP A 37 99.527 -7.729 -1.509 1.00 0.00 O ATOM 0 H ASP A 37 97.378 -6.527 -2.145 1.00 0.00 H new ATOM 0 HA ASP A 37 95.809 -8.735 -3.238 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.769 -10.055 -2.809 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.288 -8.551 -3.544 1.00 0.00 H new ATOM 629 N ASP A 38 95.677 -7.946 -0.166 1.00 0.00 N ATOM 630 CA ASP A 38 95.138 -8.273 1.149 1.00 0.00 C ATOM 631 C ASP A 38 94.543 -7.037 1.824 1.00 0.00 C ATOM 632 O ASP A 38 95.250 -6.060 2.071 1.00 0.00 O ATOM 633 CB ASP A 38 96.242 -8.849 2.034 1.00 0.00 C ATOM 634 CG ASP A 38 95.740 -9.953 2.942 1.00 0.00 C ATOM 635 OD1 ASP A 38 95.209 -10.956 2.419 1.00 0.00 O ATOM 636 OD2 ASP A 38 95.879 -9.817 4.175 1.00 0.00 O ATOM 0 H ASP A 38 95.885 -6.957 -0.300 1.00 0.00 H new ATOM 0 HA ASP A 38 94.347 -9.011 1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.043 -9.237 1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 38 96.671 -8.051 2.640 1.00 0.00 H new ATOM 641 N PRO A 39 93.237 -7.061 2.147 1.00 0.00 N ATOM 642 CA PRO A 39 92.572 -5.934 2.809 1.00 0.00 C ATOM 643 C PRO A 39 92.942 -5.832 4.285 1.00 0.00 C ATOM 644 O PRO A 39 92.897 -4.748 4.878 1.00 0.00 O ATOM 645 CB PRO A 39 91.089 -6.269 2.662 1.00 0.00 C ATOM 646 CG PRO A 39 91.044 -7.756 2.597 1.00 0.00 C ATOM 647 CD PRO A 39 92.310 -8.185 1.905 1.00 0.00 C ATOM 0 HA PRO A 39 92.858 -4.977 2.372 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.512 -5.892 3.506 1.00 0.00 H new ATOM 0 HB3 PRO A 39 90.669 -5.820 1.762 1.00 0.00 H new ATOM 0 HG2 PRO A 39 90.981 -8.187 3.596 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.166 -8.095 2.047 1.00 0.00 H new ATOM 0 HD2 PRO A 39 92.695 -9.118 2.316 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.149 -8.349 0.840 1.00 0.00 H new ATOM 655 N SER A 40 93.319 -6.970 4.867 1.00 0.00 N ATOM 656 CA SER A 40 93.706 -7.023 6.271 1.00 0.00 C ATOM 657 C SER A 40 94.999 -6.253 6.497 1.00 0.00 C ATOM 658 O SER A 40 95.198 -5.639 7.545 1.00 0.00 O ATOM 659 CB SER A 40 93.869 -8.476 6.724 1.00 0.00 C ATOM 660 OG SER A 40 94.134 -8.551 8.114 1.00 0.00 O ATOM 0 H SER A 40 93.364 -7.868 4.385 1.00 0.00 H new ATOM 0 HA SER A 40 92.918 -6.559 6.863 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.963 -9.036 6.493 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.683 -8.944 6.170 1.00 0.00 H new ATOM 0 HG SER A 40 94.232 -9.490 8.378 1.00 0.00 H new ATOM 666 N GLN A 41 95.869 -6.280 5.495 1.00 0.00 N ATOM 667 CA GLN A 41 97.143 -5.577 5.563 1.00 0.00 C ATOM 668 C GLN A 41 96.943 -4.067 5.424 1.00 0.00 C ATOM 669 O GLN A 41 97.881 -3.291 5.609 1.00 0.00 O ATOM 670 CB GLN A 41 98.070 -6.077 4.457 1.00 0.00 C ATOM 671 CG GLN A 41 98.550 -7.503 4.666 1.00 0.00 C ATOM 672 CD GLN A 41 99.887 -7.769 4.005 1.00 0.00 C ATOM 673 OE1 GLN A 41 99.949 -8.145 2.835 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.966 -7.573 4.753 1.00 0.00 N ATOM 0 H GLN A 41 95.714 -6.784 4.622 1.00 0.00 H new ATOM 0 HA GLN A 41 97.593 -5.777 6.536 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.549 -6.014 3.501 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.935 -5.417 4.393 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.631 -7.703 5.735 1.00 0.00 H new ATOM 0 HG3 GLN A 41 97.808 -8.195 4.268 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.867 -7.261 5.719 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.894 -7.735 4.362 1.00 0.00 H new ATOM 683 N SER A 42 95.712 -3.659 5.104 1.00 0.00 N ATOM 684 CA SER A 42 95.384 -2.245 4.941 1.00 0.00 C ATOM 685 C SER A 42 96.007 -1.382 6.037 1.00 0.00 C ATOM 686 O SER A 42 96.299 -0.209 5.817 1.00 0.00 O ATOM 687 CB SER A 42 93.866 -2.053 4.924 1.00 0.00 C ATOM 688 OG SER A 42 93.295 -2.392 6.176 1.00 0.00 O ATOM 0 H SER A 42 94.926 -4.292 4.953 1.00 0.00 H new ATOM 0 HA SER A 42 95.803 -1.921 3.988 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.630 -1.017 4.682 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.427 -2.671 4.141 1.00 0.00 H new ATOM 0 HG SER A 42 92.966 -3.315 6.147 1.00 0.00 H new ATOM 694 N ALA A 43 96.221 -1.961 7.212 1.00 0.00 N ATOM 695 CA ALA A 43 96.817 -1.224 8.320 1.00 0.00 C ATOM 696 C ALA A 43 98.328 -1.104 8.151 1.00 0.00 C ATOM 697 O ALA A 43 98.902 -0.032 8.341 1.00 0.00 O ATOM 698 CB ALA A 43 96.482 -1.900 9.642 1.00 0.00 C ATOM 0 H ALA A 43 95.993 -2.933 7.422 1.00 0.00 H new ATOM 0 HA ALA A 43 96.399 -0.217 8.323 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.933 -1.340 10.461 1.00 0.00 H new ATOM 0 HB2 ALA A 43 95.400 -1.927 9.773 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.873 -2.918 9.640 1.00 0.00 H new ATOM 704 N ASN A 44 98.966 -2.216 7.803 1.00 0.00 N ATOM 705 CA ASN A 44 100.413 -2.244 7.620 1.00 0.00 C ATOM 706 C ASN A 44 100.839 -1.384 6.435 1.00 0.00 C ATOM 707 O ASN A 44 101.894 -0.751 6.464 1.00 0.00 O ATOM 708 CB ASN A 44 100.893 -3.683 7.420 1.00 0.00 C ATOM 709 CG ASN A 44 102.400 -3.778 7.269 1.00 0.00 C ATOM 710 OD1 ASN A 44 103.133 -3.805 8.257 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.869 -3.829 6.028 1.00 0.00 N ATOM 0 H ASN A 44 98.504 -3.111 7.642 1.00 0.00 H new ATOM 0 HA ASN A 44 100.872 -1.833 8.519 1.00 0.00 H new ATOM 0 HB2 ASN A 44 100.577 -4.289 8.269 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.415 -4.102 6.534 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.874 -3.893 5.865 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.225 -3.804 5.238 1.00 0.00 H new ATOM 718 N LEU A 45 100.016 -1.366 5.392 1.00 0.00 N ATOM 719 CA LEU A 45 100.316 -0.583 4.200 1.00 0.00 C ATOM 720 C LEU A 45 100.022 0.900 4.412 1.00 0.00 C ATOM 721 O LEU A 45 100.846 1.754 4.086 1.00 0.00 O ATOM 722 CB LEU A 45 99.526 -1.113 3.003 1.00 0.00 C ATOM 723 CG LEU A 45 100.058 -2.413 2.397 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.513 -2.266 1.981 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.901 -3.555 3.382 1.00 0.00 C ATOM 0 H LEU A 45 99.138 -1.884 5.348 1.00 0.00 H new ATOM 0 HA LEU A 45 101.382 -0.685 3.997 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.492 -1.270 3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.514 -0.347 2.227 1.00 0.00 H new ATOM 0 HG LEU A 45 99.474 -2.636 1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.866 -3.205 1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.601 -1.473 1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.117 -2.015 2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.284 -4.474 2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.460 -3.331 4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.846 -3.682 3.627 1.00 0.00 H new ATOM 737 N LEU A 46 98.843 1.205 4.948 1.00 0.00 N ATOM 738 CA LEU A 46 98.453 2.591 5.186 1.00 0.00 C ATOM 739 C LEU A 46 99.310 3.230 6.276 1.00 0.00 C ATOM 740 O LEU A 46 99.573 4.432 6.245 1.00 0.00 O ATOM 741 CB LEU A 46 96.972 2.670 5.570 1.00 0.00 C ATOM 742 CG LEU A 46 96.165 3.752 4.852 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.734 3.778 5.368 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.819 5.113 5.024 1.00 0.00 C ATOM 0 H LEU A 46 98.145 0.515 5.224 1.00 0.00 H new ATOM 0 HA LEU A 46 98.612 3.145 4.261 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.510 1.703 5.370 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.901 2.841 6.644 1.00 0.00 H new ATOM 0 HG LEU A 46 96.145 3.516 3.788 1.00 0.00 H new ATOM 0 HD11 LEU A 46 94.173 4.554 4.847 1.00 0.00 H new ATOM 0 HD12 LEU A 46 94.266 2.810 5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.737 3.989 6.437 1.00 0.00 H new ATOM 0 HD21 LEU A 46 96.229 5.868 4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 46 96.873 5.359 6.084 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.825 5.089 4.606 1.00 0.00 H new ATOM 756 N ALA A 47 99.765 2.421 7.226 1.00 0.00 N ATOM 757 CA ALA A 47 100.604 2.920 8.307 1.00 0.00 C ATOM 758 C ALA A 47 102.032 3.128 7.824 1.00 0.00 C ATOM 759 O ALA A 47 102.640 4.169 8.071 1.00 0.00 O ATOM 760 CB ALA A 47 100.575 1.960 9.487 1.00 0.00 C ATOM 0 H ALA A 47 99.568 1.421 7.269 1.00 0.00 H new ATOM 0 HA ALA A 47 100.209 3.882 8.634 1.00 0.00 H new ATOM 0 HB1 ALA A 47 101.207 2.347 10.286 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.552 1.860 9.849 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.946 0.985 9.172 1.00 0.00 H new ATOM 766 N GLU A 48 102.556 2.128 7.127 1.00 0.00 N ATOM 767 CA GLU A 48 103.910 2.191 6.597 1.00 0.00 C ATOM 768 C GLU A 48 104.060 3.364 5.639 1.00 0.00 C ATOM 769 O GLU A 48 105.066 4.070 5.663 1.00 0.00 O ATOM 770 CB GLU A 48 104.256 0.885 5.879 1.00 0.00 C ATOM 771 CG GLU A 48 104.738 -0.214 6.813 1.00 0.00 C ATOM 772 CD GLU A 48 106.220 -0.497 6.666 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.622 -1.021 5.606 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.979 -0.195 7.610 1.00 0.00 O ATOM 0 H GLU A 48 102.061 1.261 6.916 1.00 0.00 H new ATOM 0 HA GLU A 48 104.597 2.334 7.431 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.377 0.532 5.340 1.00 0.00 H new ATOM 0 HB3 GLU A 48 105.028 1.083 5.135 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.527 0.072 7.843 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.176 -1.127 6.614 1.00 0.00 H new ATOM 781 N ALA A 49 103.052 3.568 4.797 1.00 0.00 N ATOM 782 CA ALA A 49 103.070 4.659 3.831 1.00 0.00 C ATOM 783 C ALA A 49 102.767 5.999 4.491 1.00 0.00 C ATOM 784 O ALA A 49 103.266 7.040 4.058 1.00 0.00 O ATOM 785 CB ALA A 49 102.076 4.386 2.712 1.00 0.00 C ATOM 0 H ALA A 49 102.212 2.991 4.765 1.00 0.00 H new ATOM 0 HA ALA A 49 104.075 4.716 3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 49 102.099 5.208 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.343 3.458 2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 49 101.073 4.296 3.130 1.00 0.00 H new ATOM 791 N LYS A 50 101.948 5.973 5.541 1.00 0.00 N ATOM 792 CA LYS A 50 101.587 7.195 6.247 1.00 0.00 C ATOM 793 C LYS A 50 102.778 7.760 7.014 1.00 0.00 C ATOM 794 O LYS A 50 102.969 8.975 7.066 1.00 0.00 O ATOM 795 CB LYS A 50 100.420 6.940 7.203 1.00 0.00 C ATOM 796 CG LYS A 50 99.955 8.186 7.938 1.00 0.00 C ATOM 797 CD LYS A 50 98.911 8.948 7.137 1.00 0.00 C ATOM 798 CE LYS A 50 97.501 8.516 7.506 1.00 0.00 C ATOM 799 NZ LYS A 50 96.481 9.084 6.580 1.00 0.00 N ATOM 0 H LYS A 50 101.526 5.124 5.918 1.00 0.00 H new ATOM 0 HA LYS A 50 101.279 7.930 5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.583 6.526 6.640 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.717 6.187 7.933 1.00 0.00 H new ATOM 0 HG2 LYS A 50 99.539 7.905 8.906 1.00 0.00 H new ATOM 0 HG3 LYS A 50 100.809 8.834 8.134 1.00 0.00 H new ATOM 0 HD2 LYS A 50 99.023 10.017 7.315 1.00 0.00 H new ATOM 0 HD3 LYS A 50 99.076 8.783 6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 50 97.439 7.428 7.489 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.280 8.832 8.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 95.534 8.764 6.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 96.521 10.123 6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.675 8.762 5.610 1.00 0.00 H new ATOM 813 N LYS A 51 103.584 6.879 7.601 1.00 0.00 N ATOM 814 CA LYS A 51 104.759 7.308 8.351 1.00 0.00 C ATOM 815 C LYS A 51 105.912 7.654 7.413 1.00 0.00 C ATOM 816 O LYS A 51 106.570 8.679 7.581 1.00 0.00 O ATOM 817 CB LYS A 51 105.187 6.227 9.348 1.00 0.00 C ATOM 818 CG LYS A 51 105.659 4.938 8.696 1.00 0.00 C ATOM 819 CD LYS A 51 106.056 3.901 9.738 1.00 0.00 C ATOM 820 CE LYS A 51 105.057 2.754 9.794 1.00 0.00 C ATOM 821 NZ LYS A 51 104.675 2.410 11.192 1.00 0.00 N ATOM 0 H LYS A 51 103.445 5.869 7.572 1.00 0.00 H new ATOM 0 HA LYS A 51 104.492 8.207 8.907 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.988 6.621 9.973 1.00 0.00 H new ATOM 0 HB3 LYS A 51 104.349 6.003 10.008 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.866 4.536 8.065 1.00 0.00 H new ATOM 0 HG3 LYS A 51 106.509 5.147 8.046 1.00 0.00 H new ATOM 0 HD2 LYS A 51 107.047 3.511 9.505 1.00 0.00 H new ATOM 0 HD3 LYS A 51 106.122 4.375 10.717 1.00 0.00 H new ATOM 0 HE2 LYS A 51 104.164 3.024 9.231 1.00 0.00 H new ATOM 0 HE3 LYS A 51 105.486 1.877 9.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 103.994 1.624 11.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 105.523 2.127 11.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 104.242 3.239 11.647 1.00 0.00 H new ATOM 835 N LEU A 52 106.154 6.795 6.423 1.00 0.00 N ATOM 836 CA LEU A 52 107.232 7.022 5.461 1.00 0.00 C ATOM 837 C LEU A 52 107.079 8.383 4.792 1.00 0.00 C ATOM 838 O LEU A 52 108.018 9.180 4.761 1.00 0.00 O ATOM 839 CB LEU A 52 107.252 5.917 4.402 1.00 0.00 C ATOM 840 CG LEU A 52 108.638 5.355 4.078 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.530 4.206 3.087 1.00 0.00 C ATOM 842 CD2 LEU A 52 109.543 6.448 3.530 1.00 0.00 C ATOM 0 H LEU A 52 105.621 5.940 6.266 1.00 0.00 H new ATOM 0 HA LEU A 52 108.177 7.004 6.003 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.615 5.099 4.740 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.811 6.306 3.484 1.00 0.00 H new ATOM 0 HG LEU A 52 109.078 4.974 5.000 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.525 3.819 2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 52 107.918 3.412 3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 52 108.069 4.562 2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 52 110.524 6.029 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 52 109.107 6.859 2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 52 109.647 7.240 4.272 1.00 0.00 H new ATOM 854 N ASN A 53 105.887 8.652 4.270 1.00 0.00 N ATOM 855 CA ASN A 53 105.612 9.927 3.617 1.00 0.00 C ATOM 856 C ASN A 53 105.942 11.085 4.552 1.00 0.00 C ATOM 857 O ASN A 53 106.404 12.159 4.104 1.00 0.00 O ATOM 858 CB ASN A 53 104.147 10.001 3.191 1.00 0.00 C ATOM 859 CG ASN A 53 103.855 11.218 2.337 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.629 11.565 1.446 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.734 11.875 2.608 1.00 0.00 N ATOM 0 H ASN A 53 105.098 8.006 4.286 1.00 0.00 H new ATOM 0 HA ASN A 53 106.241 10.002 2.730 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.887 9.100 2.636 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.514 10.023 4.078 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.485 12.704 2.068 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.121 11.551 3.356 1.00 0.00 H new ATOM 868 N ASP A 54 105.767 10.836 5.862 1.00 0.00 N ATOM 869 CA ASP A 54 106.091 11.815 6.884 1.00 0.00 C ATOM 870 C ASP A 54 107.594 11.831 7.080 1.00 0.00 C ATOM 871 O ASP A 54 108.187 12.879 7.334 1.00 0.00 O ATOM 872 CB ASP A 54 105.380 11.487 8.200 1.00 0.00 C ATOM 873 CG ASP A 54 103.910 11.857 8.171 1.00 0.00 C ATOM 874 OD1 ASP A 54 103.572 12.905 7.580 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.095 11.099 8.739 1.00 0.00 O ATOM 0 H ASP A 54 105.400 9.957 6.227 1.00 0.00 H new ATOM 0 HA ASP A 54 105.750 12.800 6.565 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.480 10.422 8.408 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.869 12.018 9.016 1.00 0.00 H new ATOM 880 N ALA A 55 108.226 10.667 6.867 1.00 0.00 N ATOM 881 CA ALA A 55 109.676 10.590 6.926 1.00 0.00 C ATOM 882 C ALA A 55 110.167 11.605 5.916 1.00 0.00 C ATOM 883 O ALA A 55 111.182 12.278 6.100 1.00 0.00 O ATOM 884 CB ALA A 55 110.169 9.188 6.592 1.00 0.00 C ATOM 0 H ALA A 55 107.757 9.786 6.657 1.00 0.00 H new ATOM 0 HA ALA A 55 110.053 10.802 7.926 1.00 0.00 H new ATOM 0 HB1 ALA A 55 111.257 9.163 6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.755 8.477 7.307 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.848 8.920 5.585 1.00 0.00 H new