USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 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 34 SER OG : rot 173:sc= -0.924! USER MOD Set 1.2: A 41 GLN :FLIP amide:sc= -1.42 F(o=-4,f=-2.3) 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=-0.25) USER MOD Single : A 19 HIS : no HD1:sc= -0.263 X(o=-0.26,f=-0.12) USER MOD Single : A 22 ASN : amide:sc= -0.126 K(o=-0.13,f=-1) USER MOD Single : A 24 ASN : amide:sc= -0.361 X(o=-0.36,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.133 K(o=-0.13,f=-3.2!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 36 LYS NZ :NH3+ -132:sc= -0.156 (180deg=-1.55!) USER MOD Single : A 40 SER OG : rot -29:sc= 0.143 USER MOD Single : A 42 SER OG : rot 180:sc= -0.473 USER MOD Single : A 44 ASN : amide:sc= -0.0485 X(o=-0.048,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 157:sc= -0.166 (180deg=-0.882) USER MOD Single : A 51 LYS NZ :NH3+ -150:sc= 1.43 (180deg=0.547) USER MOD Single : A 53 ASN : amide:sc= -1.28 K(o=-1.3,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.046 1.313 0.839 1.00 0.00 N ATOM 182 CA GLN A 11 89.382 2.015 -0.397 1.00 0.00 C ATOM 183 C GLN A 11 90.092 3.333 -0.125 1.00 0.00 C ATOM 184 O GLN A 11 90.943 3.761 -0.909 1.00 0.00 O ATOM 185 CB GLN A 11 88.121 2.276 -1.219 1.00 0.00 C ATOM 186 CG GLN A 11 88.379 2.382 -2.712 1.00 0.00 C ATOM 187 CD GLN A 11 87.301 1.710 -3.539 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.111 1.970 -3.358 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.712 0.839 -4.452 1.00 0.00 N ATOM 0 HA GLN A 11 90.061 1.373 -0.959 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.407 1.472 -1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.656 3.199 -0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.444 3.433 -2.992 1.00 0.00 H new ATOM 0 HG3 GLN A 11 89.344 1.930 -2.943 1.00 0.00 H new ATOM 0 HE21 GLN A 11 88.708 0.654 -4.568 1.00 0.00 H new ATOM 0 HE22 GLN A 11 87.032 0.355 -5.038 1.00 0.00 H new ATOM 198 N ASN A 12 89.751 3.976 0.987 1.00 0.00 N ATOM 199 CA ASN A 12 90.363 5.251 1.332 1.00 0.00 C ATOM 200 C ASN A 12 91.879 5.135 1.282 1.00 0.00 C ATOM 201 O ASN A 12 92.566 6.044 0.812 1.00 0.00 O ATOM 202 CB ASN A 12 89.918 5.697 2.727 1.00 0.00 C ATOM 203 CG ASN A 12 88.758 6.673 2.680 1.00 0.00 C ATOM 204 OD1 ASN A 12 87.894 6.586 1.808 1.00 0.00 O ATOM 205 ND2 ASN A 12 88.735 7.610 3.621 1.00 0.00 N ATOM 0 H ASN A 12 89.061 3.638 1.658 1.00 0.00 H new ATOM 0 HA ASN A 12 90.040 5.998 0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.630 4.822 3.310 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.759 6.161 3.242 1.00 0.00 H new ATOM 0 HD21 ASN A 12 87.980 8.295 3.640 1.00 0.00 H new ATOM 0 HD22 ASN A 12 89.473 7.644 4.325 1.00 0.00 H new ATOM 212 N ALA A 13 92.397 4.011 1.760 1.00 0.00 N ATOM 213 CA ALA A 13 93.832 3.784 1.758 1.00 0.00 C ATOM 214 C ALA A 13 94.415 3.941 0.358 1.00 0.00 C ATOM 215 O ALA A 13 95.482 4.524 0.189 1.00 0.00 O ATOM 216 CB ALA A 13 94.146 2.402 2.307 1.00 0.00 C ATOM 0 H ALA A 13 91.846 3.247 2.152 1.00 0.00 H new ATOM 0 HA ALA A 13 94.293 4.535 2.400 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.224 2.244 2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.774 2.323 3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.665 1.646 1.686 1.00 0.00 H new ATOM 222 N PHE A 14 93.736 3.381 -0.641 1.00 0.00 N ATOM 223 CA PHE A 14 94.225 3.417 -2.019 1.00 0.00 C ATOM 224 C PHE A 14 94.515 4.830 -2.502 1.00 0.00 C ATOM 225 O PHE A 14 95.622 5.121 -2.945 1.00 0.00 O ATOM 226 CB PHE A 14 93.178 2.780 -2.925 1.00 0.00 C ATOM 227 CG PHE A 14 93.643 2.541 -4.333 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.785 3.599 -5.215 1.00 0.00 C ATOM 229 CD2 PHE A 14 93.927 1.259 -4.777 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.203 3.385 -6.515 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.344 1.038 -6.076 1.00 0.00 C ATOM 232 CZ PHE A 14 94.482 2.103 -6.946 1.00 0.00 C ATOM 0 H PHE A 14 92.846 2.897 -0.523 1.00 0.00 H new ATOM 0 HA PHE A 14 95.165 2.867 -2.053 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.868 1.829 -2.491 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.297 3.421 -2.950 1.00 0.00 H new ATOM 0 HD1 PHE A 14 93.567 4.603 -4.883 1.00 0.00 H new ATOM 0 HD2 PHE A 14 93.821 0.424 -4.101 1.00 0.00 H new ATOM 0 HE1 PHE A 14 94.311 4.219 -7.193 1.00 0.00 H new ATOM 0 HE2 PHE A 14 94.562 0.035 -6.411 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.808 1.933 -7.962 1.00 0.00 H new ATOM 242 N TRP A 15 93.522 5.698 -2.432 1.00 0.00 N ATOM 243 CA TRP A 15 93.692 7.079 -2.881 1.00 0.00 C ATOM 244 C TRP A 15 94.741 7.806 -2.043 1.00 0.00 C ATOM 245 O TRP A 15 95.709 8.347 -2.575 1.00 0.00 O ATOM 246 CB TRP A 15 92.368 7.826 -2.819 1.00 0.00 C ATOM 247 CG TRP A 15 91.669 7.899 -4.138 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.509 6.887 -5.040 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.039 9.050 -4.707 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.815 7.339 -6.136 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.515 8.665 -5.955 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.867 10.369 -4.279 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.830 9.554 -6.779 1.00 0.00 C ATOM 254 CZ3 TRP A 15 90.188 11.251 -5.098 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.676 10.841 -6.335 1.00 0.00 C ATOM 0 H TRP A 15 92.593 5.479 -2.072 1.00 0.00 H new ATOM 0 HA TRP A 15 94.037 7.053 -3.915 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.716 7.336 -2.096 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.546 8.837 -2.453 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.874 5.879 -4.911 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.564 6.780 -6.951 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.258 10.693 -3.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.434 9.240 -7.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 90.050 12.273 -4.779 1.00 0.00 H new ATOM 0 HH2 TRP A 15 89.149 11.554 -6.952 1.00 0.00 H new ATOM 266 N GLU A 16 94.550 7.795 -0.728 1.00 0.00 N ATOM 267 CA GLU A 16 95.486 8.432 0.200 1.00 0.00 C ATOM 268 C GLU A 16 96.899 7.891 -0.020 1.00 0.00 C ATOM 269 O GLU A 16 97.895 8.594 0.173 1.00 0.00 O ATOM 270 CB GLU A 16 95.046 8.185 1.643 1.00 0.00 C ATOM 271 CG GLU A 16 93.905 9.082 2.091 1.00 0.00 C ATOM 272 CD GLU A 16 94.389 10.327 2.808 1.00 0.00 C ATOM 273 OE1 GLU A 16 94.735 10.226 4.004 1.00 0.00 O ATOM 274 OE2 GLU A 16 94.424 11.402 2.174 1.00 0.00 O ATOM 0 H GLU A 16 93.751 7.350 -0.276 1.00 0.00 H new ATOM 0 HA GLU A 16 95.489 9.506 0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.742 7.144 1.748 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.898 8.337 2.305 1.00 0.00 H new ATOM 0 HG2 GLU A 16 93.315 9.374 1.222 1.00 0.00 H new ATOM 0 HG3 GLU A 16 93.244 8.521 2.752 1.00 0.00 H new ATOM 281 N ILE A 17 96.951 6.664 -0.523 1.00 0.00 N ATOM 282 CA ILE A 17 98.214 6.041 -0.874 1.00 0.00 C ATOM 283 C ILE A 17 98.688 6.626 -2.196 1.00 0.00 C ATOM 284 O ILE A 17 99.852 6.968 -2.359 1.00 0.00 O ATOM 285 CB ILE A 17 98.115 4.506 -0.980 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.043 3.885 0.415 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.312 3.950 -1.743 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.372 2.529 0.438 1.00 0.00 C ATOM 0 H ILE A 17 96.131 6.083 -0.696 1.00 0.00 H new ATOM 0 HA ILE A 17 98.928 6.249 -0.077 1.00 0.00 H new ATOM 0 HB ILE A 17 97.206 4.251 -1.525 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.053 3.789 0.814 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.502 4.561 1.077 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.229 2.865 -1.810 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.333 4.375 -2.746 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.231 4.212 -1.219 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.356 2.148 1.459 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.350 2.622 0.069 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.926 1.838 -0.198 1.00 0.00 H new ATOM 300 N LEU A 18 97.755 6.718 -3.137 1.00 0.00 N ATOM 301 CA LEU A 18 98.025 7.249 -4.467 1.00 0.00 C ATOM 302 C LEU A 18 98.407 8.720 -4.410 1.00 0.00 C ATOM 303 O LEU A 18 99.164 9.211 -5.248 1.00 0.00 O ATOM 304 CB LEU A 18 96.776 7.095 -5.345 1.00 0.00 C ATOM 305 CG LEU A 18 97.033 6.773 -6.822 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.127 5.727 -6.971 1.00 0.00 C ATOM 307 CD2 LEU A 18 95.749 6.302 -7.490 1.00 0.00 C ATOM 0 H LEU A 18 96.788 6.426 -2.998 1.00 0.00 H new ATOM 0 HA LEU A 18 98.859 6.689 -4.889 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.154 6.305 -4.924 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.200 8.019 -5.289 1.00 0.00 H new ATOM 0 HG LEU A 18 97.371 7.684 -7.316 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.289 5.518 -8.028 1.00 0.00 H new ATOM 0 HD12 LEU A 18 99.051 6.101 -6.530 1.00 0.00 H new ATOM 0 HD13 LEU A 18 97.827 4.811 -6.462 1.00 0.00 H new ATOM 0 HD21 LEU A 18 95.946 6.077 -8.538 1.00 0.00 H new ATOM 0 HD22 LEU A 18 95.386 5.405 -6.988 1.00 0.00 H new ATOM 0 HD23 LEU A 18 94.995 7.086 -7.423 1.00 0.00 H new ATOM 319 N HIS A 19 97.861 9.422 -3.431 1.00 0.00 N ATOM 320 CA HIS A 19 98.125 10.840 -3.281 1.00 0.00 C ATOM 321 C HIS A 19 99.493 11.092 -2.667 1.00 0.00 C ATOM 322 O HIS A 19 100.315 11.791 -3.259 1.00 0.00 O ATOM 323 CB HIS A 19 97.038 11.491 -2.427 1.00 0.00 C ATOM 324 CG HIS A 19 95.880 11.996 -3.230 1.00 0.00 C ATOM 325 ND1 HIS A 19 94.650 12.291 -2.680 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.770 12.256 -4.554 1.00 0.00 C ATOM 327 CE1 HIS A 19 93.834 12.708 -3.631 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.490 12.697 -4.777 1.00 0.00 N ATOM 0 H HIS A 19 97.232 9.031 -2.729 1.00 0.00 H new ATOM 0 HA HIS A 19 98.118 11.287 -4.275 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.677 10.767 -1.696 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.472 12.319 -1.867 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.545 12.138 -5.296 1.00 0.00 H new ATOM 0 HE1 HIS A 19 92.805 13.007 -3.495 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.107 12.972 -5.682 1.00 0.00 H new ATOM 337 N LEU A 20 99.718 10.547 -1.466 1.00 0.00 N ATOM 338 CA LEU A 20 100.980 10.739 -0.741 1.00 0.00 C ATOM 339 C LEU A 20 101.855 11.837 -1.364 1.00 0.00 C ATOM 340 O LEU A 20 102.944 11.600 -1.913 1.00 0.00 O ATOM 341 CB LEU A 20 101.745 9.423 -0.579 1.00 0.00 C ATOM 342 CG LEU A 20 101.005 8.344 0.224 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.969 7.274 0.702 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.276 8.959 1.411 1.00 0.00 C ATOM 0 H LEU A 20 99.039 9.967 -0.973 1.00 0.00 H new ATOM 0 HA LEU A 20 100.716 11.086 0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.973 9.027 -1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.697 9.630 -0.091 1.00 0.00 H new ATOM 0 HG LEU A 20 100.270 7.881 -0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.423 6.520 1.269 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.448 6.806 -0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.729 7.727 1.339 1.00 0.00 H new ATOM 0 HD21 LEU A 20 99.759 8.176 1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 20 100.996 9.452 2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.551 9.690 1.054 1.00 0.00 H new ATOM 356 N PRO A 21 101.381 13.083 -1.279 1.00 0.00 N ATOM 357 CA PRO A 21 102.110 14.217 -1.819 1.00 0.00 C ATOM 358 C PRO A 21 103.510 14.302 -1.237 1.00 0.00 C ATOM 359 O PRO A 21 103.698 14.852 -0.153 1.00 0.00 O ATOM 360 CB PRO A 21 101.275 15.430 -1.393 1.00 0.00 C ATOM 361 CG PRO A 21 99.910 14.888 -1.146 1.00 0.00 C ATOM 362 CD PRO A 21 100.110 13.485 -0.648 1.00 0.00 C ATOM 0 HA PRO A 21 102.240 14.148 -2.899 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.684 15.895 -0.496 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.262 16.194 -2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.377 15.491 -0.411 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.314 14.898 -2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.171 13.448 0.440 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.289 12.832 -0.944 1.00 0.00 H new ATOM 370 N ASN A 22 104.487 13.787 -1.992 1.00 0.00 N ATOM 371 CA ASN A 22 105.914 13.835 -1.600 1.00 0.00 C ATOM 372 C ASN A 22 106.469 12.462 -1.257 1.00 0.00 C ATOM 373 O ASN A 22 107.675 12.301 -1.065 1.00 0.00 O ATOM 374 CB ASN A 22 106.156 14.787 -0.426 1.00 0.00 C ATOM 375 CG ASN A 22 107.589 15.284 -0.369 1.00 0.00 C ATOM 376 OD1 ASN A 22 107.859 16.459 -0.621 1.00 0.00 O ATOM 377 ND2 ASN A 22 108.516 14.393 -0.039 1.00 0.00 N ATOM 0 H ASN A 22 104.320 13.327 -2.887 1.00 0.00 H new ATOM 0 HA ASN A 22 106.444 14.212 -2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 22 105.482 15.640 -0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.914 14.278 0.507 1.00 0.00 H new ATOM 0 HD21 ASN A 22 109.496 14.672 0.014 1.00 0.00 H new ATOM 0 HD22 ASN A 22 108.249 13.429 0.162 1.00 0.00 H new ATOM 384 N LEU A 23 105.610 11.467 -1.232 1.00 0.00 N ATOM 385 CA LEU A 23 106.068 10.120 -0.970 1.00 0.00 C ATOM 386 C LEU A 23 106.483 9.515 -2.290 1.00 0.00 C ATOM 387 O LEU A 23 105.840 9.768 -3.309 1.00 0.00 O ATOM 388 CB LEU A 23 104.995 9.264 -0.299 1.00 0.00 C ATOM 389 CG LEU A 23 105.501 7.927 0.251 1.00 0.00 C ATOM 390 CD1 LEU A 23 104.824 7.586 1.569 1.00 0.00 C ATOM 391 CD2 LEU A 23 105.278 6.820 -0.766 1.00 0.00 C ATOM 0 H LEU A 23 104.606 11.561 -1.387 1.00 0.00 H new ATOM 0 HA LEU A 23 106.907 10.154 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.552 9.834 0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.201 9.069 -1.020 1.00 0.00 H new ATOM 0 HG LEU A 23 106.571 8.020 0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.202 6.632 1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.037 8.366 2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 23 103.747 7.515 1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.642 5.876 -0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 23 104.213 6.735 -0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.818 7.054 -1.683 1.00 0.00 H new ATOM 403 N ASN A 24 107.533 8.703 -2.296 1.00 0.00 N ATOM 404 CA ASN A 24 107.953 8.081 -3.541 1.00 0.00 C ATOM 405 C ASN A 24 106.746 7.394 -4.153 1.00 0.00 C ATOM 406 O ASN A 24 106.222 6.439 -3.581 1.00 0.00 O ATOM 407 CB ASN A 24 109.080 7.073 -3.298 1.00 0.00 C ATOM 408 CG ASN A 24 110.439 7.622 -3.689 1.00 0.00 C ATOM 409 OD1 ASN A 24 111.237 8.001 -2.832 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.709 7.669 -4.989 1.00 0.00 N ATOM 0 H ASN A 24 108.094 8.466 -1.478 1.00 0.00 H new ATOM 0 HA ASN A 24 108.340 8.840 -4.221 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.093 6.793 -2.245 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.881 6.165 -3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.607 8.030 -5.311 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.018 7.344 -5.665 1.00 0.00 H new ATOM 417 N GLU A 25 106.275 7.879 -5.296 1.00 0.00 N ATOM 418 CA GLU A 25 105.110 7.290 -5.928 1.00 0.00 C ATOM 419 C GLU A 25 105.345 5.805 -6.199 1.00 0.00 C ATOM 420 O GLU A 25 104.408 5.010 -6.211 1.00 0.00 O ATOM 421 CB GLU A 25 104.775 8.066 -7.200 1.00 0.00 C ATOM 422 CG GLU A 25 105.837 7.953 -8.281 1.00 0.00 C ATOM 423 CD GLU A 25 105.512 6.885 -9.307 1.00 0.00 C ATOM 424 OE1 GLU A 25 104.577 7.096 -10.107 1.00 0.00 O ATOM 425 OE2 GLU A 25 106.193 5.838 -9.309 1.00 0.00 O ATOM 0 H GLU A 25 106.680 8.670 -5.797 1.00 0.00 H new ATOM 0 HA GLU A 25 104.252 7.357 -5.260 1.00 0.00 H new ATOM 0 HB2 GLU A 25 103.826 7.705 -7.596 1.00 0.00 H new ATOM 0 HB3 GLU A 25 104.636 9.117 -6.948 1.00 0.00 H new ATOM 0 HG2 GLU A 25 105.943 8.914 -8.784 1.00 0.00 H new ATOM 0 HG3 GLU A 25 106.798 7.728 -7.819 1.00 0.00 H new ATOM 432 N GLU A 26 106.613 5.434 -6.348 1.00 0.00 N ATOM 433 CA GLU A 26 106.991 4.038 -6.538 1.00 0.00 C ATOM 434 C GLU A 26 106.751 3.291 -5.227 1.00 0.00 C ATOM 435 O GLU A 26 106.406 2.106 -5.207 1.00 0.00 O ATOM 436 CB GLU A 26 108.459 3.924 -6.955 1.00 0.00 C ATOM 437 CG GLU A 26 109.431 4.488 -5.929 1.00 0.00 C ATOM 438 CD GLU A 26 110.669 3.628 -5.763 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.531 2.387 -5.738 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.776 4.196 -5.656 1.00 0.00 O ATOM 0 H GLU A 26 107.399 6.084 -6.341 1.00 0.00 H new ATOM 0 HA GLU A 26 106.388 3.601 -7.333 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.697 2.875 -7.130 1.00 0.00 H new ATOM 0 HB3 GLU A 26 108.600 4.446 -7.902 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.729 5.492 -6.230 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.926 4.580 -4.968 1.00 0.00 H new ATOM 447 N GLN A 27 106.854 4.051 -4.138 1.00 0.00 N ATOM 448 CA GLN A 27 106.576 3.543 -2.808 1.00 0.00 C ATOM 449 C GLN A 27 105.063 3.433 -2.658 1.00 0.00 C ATOM 450 O GLN A 27 104.545 2.468 -2.095 1.00 0.00 O ATOM 451 CB GLN A 27 107.171 4.454 -1.730 1.00 0.00 C ATOM 452 CG GLN A 27 108.361 3.843 -1.008 1.00 0.00 C ATOM 453 CD GLN A 27 109.443 3.366 -1.959 1.00 0.00 C ATOM 454 OE1 GLN A 27 110.088 4.166 -2.637 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.647 2.054 -2.013 1.00 0.00 N ATOM 0 H GLN A 27 107.132 5.032 -4.159 1.00 0.00 H new ATOM 0 HA GLN A 27 107.038 2.564 -2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.478 5.394 -2.189 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.397 4.693 -1.000 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.783 4.580 -0.325 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.021 3.004 -0.401 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.089 1.427 -1.433 1.00 0.00 H new ATOM 0 HE22 GLN A 27 110.361 1.674 -2.634 1.00 0.00 H new ATOM 464 N ARG A 28 104.362 4.433 -3.207 1.00 0.00 N ATOM 465 CA ARG A 28 102.904 4.459 -3.182 1.00 0.00 C ATOM 466 C ARG A 28 102.369 3.225 -3.895 1.00 0.00 C ATOM 467 O ARG A 28 101.636 2.426 -3.314 1.00 0.00 O ATOM 468 CB ARG A 28 102.365 5.729 -3.863 1.00 0.00 C ATOM 469 CG ARG A 28 102.708 7.020 -3.131 1.00 0.00 C ATOM 470 CD ARG A 28 101.838 8.191 -3.583 1.00 0.00 C ATOM 471 NE ARG A 28 102.628 9.391 -3.852 1.00 0.00 N ATOM 472 CZ ARG A 28 102.897 9.855 -5.073 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.443 9.229 -6.152 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.626 10.954 -5.213 1.00 0.00 N ATOM 0 H ARG A 28 104.787 5.234 -3.674 1.00 0.00 H new ATOM 0 HA ARG A 28 102.571 4.462 -2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 28 102.763 5.782 -4.876 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.281 5.650 -3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.584 6.871 -2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.757 7.263 -3.300 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.290 7.909 -4.482 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.097 8.410 -2.814 1.00 0.00 H new ATOM 0 HE ARG A 28 102.998 9.907 -3.054 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.882 8.383 -6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.656 9.594 -7.081 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.978 11.441 -4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.834 11.313 -6.145 1.00 0.00 H new ATOM 488 N ASN A 29 102.762 3.072 -5.160 1.00 0.00 N ATOM 489 CA ASN A 29 102.346 1.933 -5.970 1.00 0.00 C ATOM 490 C ASN A 29 102.611 0.625 -5.237 1.00 0.00 C ATOM 491 O ASN A 29 101.731 -0.232 -5.141 1.00 0.00 O ATOM 492 CB ASN A 29 103.090 1.939 -7.308 1.00 0.00 C ATOM 493 CG ASN A 29 102.750 0.738 -8.170 1.00 0.00 C ATOM 494 OD1 ASN A 29 103.604 -0.106 -8.443 1.00 0.00 O ATOM 495 ND2 ASN A 29 101.498 0.654 -8.601 1.00 0.00 N ATOM 0 H ASN A 29 103.372 3.729 -5.646 1.00 0.00 H new ATOM 0 HA ASN A 29 101.275 2.017 -6.155 1.00 0.00 H new ATOM 0 HB2 ASN A 29 102.846 2.852 -7.851 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.164 1.956 -7.122 1.00 0.00 H new ATOM 0 HD21 ASN A 29 101.211 -0.133 -9.183 1.00 0.00 H new ATOM 0 HD22 ASN A 29 100.823 1.376 -8.350 1.00 0.00 H new ATOM 502 N GLY A 30 103.822 0.480 -4.706 1.00 0.00 N ATOM 503 CA GLY A 30 104.159 -0.727 -3.975 1.00 0.00 C ATOM 504 C GLY A 30 103.210 -0.962 -2.817 1.00 0.00 C ATOM 505 O GLY A 30 102.874 -2.103 -2.494 1.00 0.00 O ATOM 0 H GLY A 30 104.570 1.171 -4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.129 -1.582 -4.650 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.180 -0.653 -3.600 1.00 0.00 H new ATOM 509 N PHE A 31 102.776 0.131 -2.195 1.00 0.00 N ATOM 510 CA PHE A 31 101.858 0.061 -1.067 1.00 0.00 C ATOM 511 C PHE A 31 100.481 -0.418 -1.517 1.00 0.00 C ATOM 512 O PHE A 31 99.801 -1.150 -0.797 1.00 0.00 O ATOM 513 CB PHE A 31 101.748 1.434 -0.394 1.00 0.00 C ATOM 514 CG PHE A 31 102.768 1.653 0.684 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.879 0.755 1.728 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.618 2.748 0.650 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.816 0.939 2.723 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.561 2.938 1.643 1.00 0.00 C ATOM 519 CZ PHE A 31 104.660 2.031 2.681 1.00 0.00 C ATOM 0 H PHE A 31 103.048 1.079 -2.456 1.00 0.00 H new ATOM 0 HA PHE A 31 102.250 -0.658 -0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.857 2.211 -1.151 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.751 1.542 0.032 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.223 -0.102 1.765 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.543 3.459 -0.160 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.890 0.230 3.534 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.219 3.794 1.608 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.396 2.176 3.458 1.00 0.00 H new ATOM 529 N ILE A 32 100.074 0.003 -2.710 1.00 0.00 N ATOM 530 CA ILE A 32 98.772 -0.385 -3.251 1.00 0.00 C ATOM 531 C ILE A 32 98.753 -1.861 -3.624 1.00 0.00 C ATOM 532 O ILE A 32 97.764 -2.555 -3.398 1.00 0.00 O ATOM 533 CB ILE A 32 98.368 0.437 -4.497 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.013 1.827 -4.478 1.00 0.00 C ATOM 535 CG2 ILE A 32 96.852 0.550 -4.568 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.554 2.726 -5.607 1.00 0.00 C ATOM 0 H ILE A 32 100.622 0.610 -3.320 1.00 0.00 H new ATOM 0 HA ILE A 32 98.053 -0.184 -2.457 1.00 0.00 H new ATOM 0 HB ILE A 32 98.730 -0.081 -5.385 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.788 2.309 -3.527 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.096 1.716 -4.531 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.571 1.130 -5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.416 -0.447 -4.636 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.482 1.048 -3.672 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.052 3.692 -5.528 1.00 0.00 H new ATOM 0 HD12 ILE A 32 98.803 2.266 -6.563 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.475 2.868 -5.543 1.00 0.00 H new ATOM 548 N GLN A 33 99.853 -2.334 -4.197 1.00 0.00 N ATOM 549 CA GLN A 33 99.956 -3.730 -4.600 1.00 0.00 C ATOM 550 C GLN A 33 99.904 -4.642 -3.380 1.00 0.00 C ATOM 551 O GLN A 33 99.125 -5.601 -3.338 1.00 0.00 O ATOM 552 CB GLN A 33 101.255 -3.961 -5.372 1.00 0.00 C ATOM 553 CG GLN A 33 101.271 -3.300 -6.740 1.00 0.00 C ATOM 554 CD GLN A 33 101.052 -4.289 -7.867 1.00 0.00 C ATOM 555 OE1 GLN A 33 100.215 -5.186 -7.767 1.00 0.00 O ATOM 556 NE2 GLN A 33 101.807 -4.131 -8.948 1.00 0.00 N ATOM 0 H GLN A 33 100.683 -1.774 -4.392 1.00 0.00 H new ATOM 0 HA GLN A 33 99.112 -3.967 -5.248 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.091 -3.582 -4.784 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.411 -5.033 -5.493 1.00 0.00 H new ATOM 0 HG2 GLN A 33 100.497 -2.534 -6.778 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.226 -2.795 -6.885 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.489 -3.373 -8.988 1.00 0.00 H new ATOM 0 HE22 GLN A 33 101.705 -4.767 -9.739 1.00 0.00 H new ATOM 565 N SER A 34 100.725 -4.324 -2.382 1.00 0.00 N ATOM 566 CA SER A 34 100.767 -5.103 -1.151 1.00 0.00 C ATOM 567 C SER A 34 99.437 -5.001 -0.418 1.00 0.00 C ATOM 568 O SER A 34 98.977 -5.961 0.199 1.00 0.00 O ATOM 569 CB SER A 34 101.903 -4.613 -0.248 1.00 0.00 C ATOM 570 OG SER A 34 101.909 -5.312 0.985 1.00 0.00 O ATOM 0 H SER A 34 101.369 -3.533 -2.403 1.00 0.00 H new ATOM 0 HA SER A 34 100.949 -6.147 -1.408 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.859 -4.751 -0.753 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.791 -3.545 -0.064 1.00 0.00 H new ATOM 0 HG SER A 34 102.707 -5.064 1.498 1.00 0.00 H new ATOM 576 N LEU A 35 98.826 -3.825 -0.498 1.00 0.00 N ATOM 577 CA LEU A 35 97.546 -3.577 0.151 1.00 0.00 C ATOM 578 C LEU A 35 96.408 -4.282 -0.581 1.00 0.00 C ATOM 579 O LEU A 35 95.592 -4.961 0.042 1.00 0.00 O ATOM 580 CB LEU A 35 97.265 -2.073 0.203 1.00 0.00 C ATOM 581 CG LEU A 35 95.821 -1.704 0.544 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.374 -2.454 1.786 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.678 -0.201 0.736 1.00 0.00 C ATOM 0 H LEU A 35 99.199 -3.025 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 35 97.603 -3.975 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.926 -1.619 0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.519 -1.636 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 35 95.180 -1.995 -0.288 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.344 -2.186 2.022 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.437 -3.527 1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 35 96.019 -2.189 2.623 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.642 0.038 0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.325 0.125 1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.964 0.312 -0.182 1.00 0.00 H new ATOM 595 N LYS A 36 96.334 -4.103 -1.900 1.00 0.00 N ATOM 596 CA LYS A 36 95.261 -4.717 -2.673 1.00 0.00 C ATOM 597 C LYS A 36 95.266 -6.230 -2.503 1.00 0.00 C ATOM 598 O LYS A 36 94.285 -6.806 -2.033 1.00 0.00 O ATOM 599 CB LYS A 36 95.407 -4.360 -4.154 1.00 0.00 C ATOM 600 CG LYS A 36 94.165 -4.655 -4.979 1.00 0.00 C ATOM 601 CD LYS A 36 92.964 -3.863 -4.486 1.00 0.00 C ATOM 602 CE LYS A 36 93.228 -2.365 -4.517 1.00 0.00 C ATOM 603 NZ LYS A 36 93.373 -1.797 -3.147 1.00 0.00 N ATOM 0 H LYS A 36 96.993 -3.547 -2.445 1.00 0.00 H new ATOM 0 HA LYS A 36 94.311 -4.331 -2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 36 95.647 -3.300 -4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.249 -4.913 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 36 94.356 -4.414 -6.025 1.00 0.00 H new ATOM 0 HG3 LYS A 36 93.942 -5.721 -4.934 1.00 0.00 H new ATOM 0 HD2 LYS A 36 92.097 -4.093 -5.105 1.00 0.00 H new ATOM 0 HD3 LYS A 36 92.719 -4.169 -3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 36 94.135 -2.168 -5.089 1.00 0.00 H new ATOM 0 HE3 LYS A 36 92.410 -1.863 -5.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 92.787 -0.942 -3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 93.065 -2.500 -2.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 94.369 -1.552 -2.976 1.00 0.00 H new ATOM 617 N ASP A 37 96.358 -6.882 -2.900 1.00 0.00 N ATOM 618 CA ASP A 37 96.449 -8.334 -2.798 1.00 0.00 C ATOM 619 C ASP A 37 96.169 -8.820 -1.379 1.00 0.00 C ATOM 620 O ASP A 37 95.827 -9.984 -1.171 1.00 0.00 O ATOM 621 CB ASP A 37 97.834 -8.805 -3.246 1.00 0.00 C ATOM 622 CG ASP A 37 97.793 -9.547 -4.568 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.504 -8.904 -5.599 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.047 -10.769 -4.571 1.00 0.00 O ATOM 0 H ASP A 37 97.185 -6.431 -3.292 1.00 0.00 H new ATOM 0 HA ASP A 37 95.688 -8.760 -3.452 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.496 -7.944 -3.336 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.259 -9.455 -2.481 1.00 0.00 H new ATOM 629 N ASP A 38 96.322 -7.932 -0.404 1.00 0.00 N ATOM 630 CA ASP A 38 96.088 -8.293 0.985 1.00 0.00 C ATOM 631 C ASP A 38 95.285 -7.217 1.712 1.00 0.00 C ATOM 632 O ASP A 38 95.843 -6.219 2.169 1.00 0.00 O ATOM 633 CB ASP A 38 97.420 -8.515 1.697 1.00 0.00 C ATOM 634 CG ASP A 38 97.430 -9.792 2.516 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.690 -9.860 3.519 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.178 -10.724 2.152 1.00 0.00 O ATOM 0 H ASP A 38 96.605 -6.963 -0.550 1.00 0.00 H new ATOM 0 HA ASP A 38 95.508 -9.216 0.999 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.222 -8.553 0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.627 -7.666 2.349 1.00 0.00 H new ATOM 641 N PRO A 39 93.960 -7.408 1.841 1.00 0.00 N ATOM 642 CA PRO A 39 93.093 -6.451 2.531 1.00 0.00 C ATOM 643 C PRO A 39 93.314 -6.471 4.038 1.00 0.00 C ATOM 644 O PRO A 39 93.111 -5.468 4.721 1.00 0.00 O ATOM 645 CB PRO A 39 91.684 -6.942 2.197 1.00 0.00 C ATOM 646 CG PRO A 39 91.844 -8.403 1.953 1.00 0.00 C ATOM 647 CD PRO A 39 93.207 -8.575 1.340 1.00 0.00 C ATOM 0 HA PRO A 39 93.285 -5.424 2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.992 -6.750 3.017 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.285 -6.435 1.319 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.761 -8.965 2.883 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.066 -8.774 1.286 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.670 -9.513 1.647 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.159 -8.584 0.251 1.00 0.00 H new ATOM 655 N SER A 40 93.771 -7.613 4.542 1.00 0.00 N ATOM 656 CA SER A 40 94.051 -7.762 5.964 1.00 0.00 C ATOM 657 C SER A 40 95.279 -6.948 6.354 1.00 0.00 C ATOM 658 O SER A 40 95.543 -6.729 7.536 1.00 0.00 O ATOM 659 CB SER A 40 94.266 -9.236 6.314 1.00 0.00 C ATOM 660 OG SER A 40 94.385 -9.414 7.715 1.00 0.00 O ATOM 0 H SER A 40 93.955 -8.448 3.986 1.00 0.00 H new ATOM 0 HA SER A 40 93.193 -7.390 6.523 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.431 -9.828 5.938 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.165 -9.603 5.820 1.00 0.00 H new ATOM 0 HG SER A 40 94.764 -8.605 8.117 1.00 0.00 H new ATOM 666 N GLN A 41 96.026 -6.502 5.348 1.00 0.00 N ATOM 667 CA GLN A 41 97.226 -5.711 5.575 1.00 0.00 C ATOM 668 C GLN A 41 96.923 -4.214 5.528 1.00 0.00 C ATOM 669 O GLN A 41 97.794 -3.395 5.809 1.00 0.00 O ATOM 670 CB GLN A 41 98.281 -6.060 4.530 1.00 0.00 C ATOM 671 CG GLN A 41 98.684 -7.526 4.547 1.00 0.00 C ATOM 672 CD GLN A 41 99.864 -7.827 3.639 1.00 0.00 C ATOM 673 OE1 GLN A 41 99.904 -7.181 2.480 1.00 0.00 O flip ATOM 674 NE2 GLN A 41 100.729 -8.635 3.977 1.00 0.00 N flip ATOM 0 H GLN A 41 95.818 -6.677 4.365 1.00 0.00 H new ATOM 0 HA GLN A 41 97.604 -5.947 6.570 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.900 -5.807 3.541 1.00 0.00 H new ATOM 0 HB3 GLN A 41 99.165 -5.445 4.698 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.934 -7.817 5.567 1.00 0.00 H new ATOM 0 HG3 GLN A 41 97.833 -8.135 4.242 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.660 -9.110 4.877 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.515 -8.830 3.357 1.00 0.00 H new ATOM 683 N SER A 42 95.688 -3.863 5.166 1.00 0.00 N ATOM 684 CA SER A 42 95.267 -2.462 5.079 1.00 0.00 C ATOM 685 C SER A 42 95.898 -1.594 6.169 1.00 0.00 C ATOM 686 O SER A 42 96.314 -0.468 5.907 1.00 0.00 O ATOM 687 CB SER A 42 93.741 -2.367 5.162 1.00 0.00 C ATOM 688 OG SER A 42 93.205 -1.731 4.014 1.00 0.00 O ATOM 0 H SER A 42 94.957 -4.533 4.927 1.00 0.00 H new ATOM 0 HA SER A 42 95.612 -2.082 4.118 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.316 -3.366 5.259 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.456 -1.811 6.055 1.00 0.00 H new ATOM 0 HG SER A 42 92.229 -1.685 4.091 1.00 0.00 H new ATOM 694 N ALA A 43 95.962 -2.114 7.388 1.00 0.00 N ATOM 695 CA ALA A 43 96.537 -1.367 8.502 1.00 0.00 C ATOM 696 C ALA A 43 98.046 -1.191 8.349 1.00 0.00 C ATOM 697 O ALA A 43 98.577 -0.098 8.551 1.00 0.00 O ATOM 698 CB ALA A 43 96.215 -2.059 9.818 1.00 0.00 C ATOM 0 H ALA A 43 95.625 -3.046 7.631 1.00 0.00 H new ATOM 0 HA ALA A 43 96.090 -0.373 8.500 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.649 -1.493 10.642 1.00 0.00 H new ATOM 0 HB2 ALA A 43 95.134 -2.114 9.945 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.631 -3.066 9.811 1.00 0.00 H new ATOM 704 N ASN A 44 98.731 -2.273 7.999 1.00 0.00 N ATOM 705 CA ASN A 44 100.181 -2.249 7.827 1.00 0.00 C ATOM 706 C ASN A 44 100.601 -1.380 6.642 1.00 0.00 C ATOM 707 O ASN A 44 101.614 -0.685 6.707 1.00 0.00 O ATOM 708 CB ASN A 44 100.713 -3.671 7.636 1.00 0.00 C ATOM 709 CG ASN A 44 102.226 -3.735 7.712 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.797 -3.923 8.786 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.884 -3.578 6.569 1.00 0.00 N ATOM 0 H ASN A 44 98.304 -3.183 7.828 1.00 0.00 H new ATOM 0 HA ASN A 44 100.609 -1.814 8.730 1.00 0.00 H new ATOM 0 HB2 ASN A 44 100.285 -4.322 8.399 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.384 -4.053 6.670 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.903 -3.611 6.559 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.370 -3.424 5.702 1.00 0.00 H new ATOM 718 N LEU A 45 99.832 -1.429 5.559 1.00 0.00 N ATOM 719 CA LEU A 45 100.151 -0.649 4.364 1.00 0.00 C ATOM 720 C LEU A 45 99.826 0.831 4.557 1.00 0.00 C ATOM 721 O LEU A 45 100.672 1.696 4.331 1.00 0.00 O ATOM 722 CB LEU A 45 99.388 -1.192 3.151 1.00 0.00 C ATOM 723 CG LEU A 45 99.931 -2.496 2.558 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.363 -2.328 2.076 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.843 -3.611 3.577 1.00 0.00 C ATOM 0 H LEU A 45 98.988 -1.996 5.482 1.00 0.00 H new ATOM 0 HA LEU A 45 101.223 -0.743 4.189 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.349 -1.350 3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.391 -0.430 2.371 1.00 0.00 H new ATOM 0 HG LEU A 45 99.317 -2.757 1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.720 -3.270 1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.400 -1.556 1.308 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.997 -2.037 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.232 -4.532 3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.431 -3.348 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.803 -3.758 3.867 1.00 0.00 H new ATOM 737 N LEU A 46 98.593 1.115 4.963 1.00 0.00 N ATOM 738 CA LEU A 46 98.152 2.491 5.172 1.00 0.00 C ATOM 739 C LEU A 46 99.034 3.216 6.186 1.00 0.00 C ATOM 740 O LEU A 46 99.462 4.345 5.948 1.00 0.00 O ATOM 741 CB LEU A 46 96.695 2.515 5.639 1.00 0.00 C ATOM 742 CG LEU A 46 95.827 3.607 5.011 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.354 3.308 5.238 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.189 4.971 5.580 1.00 0.00 C ATOM 0 H LEU A 46 97.880 0.411 5.154 1.00 0.00 H new ATOM 0 HA LEU A 46 98.236 3.013 4.219 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.245 1.546 5.422 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.679 2.639 6.722 1.00 0.00 H new ATOM 0 HG LEU A 46 96.015 3.623 3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.749 4.094 4.785 1.00 0.00 H new ATOM 0 HD12 LEU A 46 94.103 2.350 4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.152 3.266 6.308 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.561 5.735 5.121 1.00 0.00 H new ATOM 0 HD22 LEU A 46 96.029 4.969 6.658 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.236 5.187 5.369 1.00 0.00 H new ATOM 756 N ALA A 47 99.298 2.572 7.318 1.00 0.00 N ATOM 757 CA ALA A 47 100.121 3.173 8.362 1.00 0.00 C ATOM 758 C ALA A 47 101.575 3.311 7.921 1.00 0.00 C ATOM 759 O ALA A 47 102.231 4.307 8.226 1.00 0.00 O ATOM 760 CB ALA A 47 100.032 2.350 9.638 1.00 0.00 C ATOM 0 H ALA A 47 98.955 1.636 7.536 1.00 0.00 H new ATOM 0 HA ALA A 47 99.737 4.175 8.554 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.650 2.808 10.410 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.996 2.314 9.976 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.386 1.337 9.443 1.00 0.00 H new ATOM 766 N GLU A 48 102.075 2.309 7.207 1.00 0.00 N ATOM 767 CA GLU A 48 103.454 2.323 6.732 1.00 0.00 C ATOM 768 C GLU A 48 103.700 3.502 5.795 1.00 0.00 C ATOM 769 O GLU A 48 104.653 4.262 5.974 1.00 0.00 O ATOM 770 CB GLU A 48 103.785 1.011 6.020 1.00 0.00 C ATOM 771 CG GLU A 48 104.254 -0.089 6.960 1.00 0.00 C ATOM 772 CD GLU A 48 105.666 0.138 7.464 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.619 -0.164 6.716 1.00 0.00 O ATOM 774 OE2 GLU A 48 105.818 0.616 8.607 1.00 0.00 O ATOM 0 H GLU A 48 101.547 1.477 6.944 1.00 0.00 H new ATOM 0 HA GLU A 48 104.106 2.432 7.598 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.902 0.666 5.482 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.559 1.196 5.276 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.574 -0.150 7.810 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.206 -1.048 6.444 1.00 0.00 H new ATOM 781 N ALA A 49 102.838 3.649 4.795 1.00 0.00 N ATOM 782 CA ALA A 49 102.967 4.736 3.832 1.00 0.00 C ATOM 783 C ALA A 49 102.625 6.078 4.468 1.00 0.00 C ATOM 784 O ALA A 49 103.172 7.113 4.089 1.00 0.00 O ATOM 785 CB ALA A 49 102.076 4.482 2.626 1.00 0.00 C ATOM 0 H ALA A 49 102.044 3.030 4.630 1.00 0.00 H new ATOM 0 HA ALA A 49 104.005 4.773 3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 49 102.183 5.302 1.916 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.369 3.547 2.148 1.00 0.00 H new ATOM 0 HB3 ALA A 49 101.037 4.415 2.949 1.00 0.00 H new ATOM 791 N LYS A 50 101.715 6.052 5.435 1.00 0.00 N ATOM 792 CA LYS A 50 101.297 7.266 6.124 1.00 0.00 C ATOM 793 C LYS A 50 102.461 7.898 6.881 1.00 0.00 C ATOM 794 O LYS A 50 102.739 9.087 6.728 1.00 0.00 O ATOM 795 CB LYS A 50 100.148 6.960 7.088 1.00 0.00 C ATOM 796 CG LYS A 50 98.775 7.021 6.435 1.00 0.00 C ATOM 797 CD LYS A 50 97.920 8.134 7.023 1.00 0.00 C ATOM 798 CE LYS A 50 96.733 7.577 7.795 1.00 0.00 C ATOM 799 NZ LYS A 50 97.141 6.506 8.747 1.00 0.00 N ATOM 0 H LYS A 50 101.253 5.203 5.759 1.00 0.00 H new ATOM 0 HA LYS A 50 100.953 7.977 5.373 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.296 5.967 7.513 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.180 7.669 7.915 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.889 7.178 5.362 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.268 6.065 6.565 1.00 0.00 H new ATOM 0 HD2 LYS A 50 98.528 8.751 7.684 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.563 8.782 6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 50 96.246 8.383 8.343 1.00 0.00 H new ATOM 0 HE3 LYS A 50 95.999 7.179 7.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.432 6.425 9.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.213 5.600 8.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 98.064 6.744 9.163 1.00 0.00 H new ATOM 813 N LYS A 51 103.139 7.099 7.700 1.00 0.00 N ATOM 814 CA LYS A 51 104.270 7.594 8.477 1.00 0.00 C ATOM 815 C LYS A 51 105.470 7.876 7.576 1.00 0.00 C ATOM 816 O LYS A 51 106.210 8.838 7.793 1.00 0.00 O ATOM 817 CB LYS A 51 104.652 6.593 9.571 1.00 0.00 C ATOM 818 CG LYS A 51 104.784 5.160 9.077 1.00 0.00 C ATOM 819 CD LYS A 51 106.133 4.562 9.444 1.00 0.00 C ATOM 820 CE LYS A 51 107.062 4.498 8.243 1.00 0.00 C ATOM 821 NZ LYS A 51 106.820 3.284 7.416 1.00 0.00 N ATOM 0 H LYS A 51 102.926 6.112 7.842 1.00 0.00 H new ATOM 0 HA LYS A 51 103.969 8.529 8.949 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.597 6.901 10.018 1.00 0.00 H new ATOM 0 HB3 LYS A 51 103.900 6.627 10.360 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.987 4.552 9.506 1.00 0.00 H new ATOM 0 HG3 LYS A 51 104.657 5.135 7.995 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.595 5.159 10.230 1.00 0.00 H new ATOM 0 HD3 LYS A 51 105.990 3.560 9.848 1.00 0.00 H new ATOM 0 HE2 LYS A 51 106.924 5.388 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 51 108.097 4.504 8.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 107.707 2.994 6.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 106.476 2.513 8.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 106.107 3.496 6.689 1.00 0.00 H new ATOM 835 N LEU A 52 105.657 7.038 6.559 1.00 0.00 N ATOM 836 CA LEU A 52 106.766 7.207 5.626 1.00 0.00 C ATOM 837 C LEU A 52 106.736 8.602 5.003 1.00 0.00 C ATOM 838 O LEU A 52 107.719 9.336 5.061 1.00 0.00 O ATOM 839 CB LEU A 52 106.711 6.137 4.531 1.00 0.00 C ATOM 840 CG LEU A 52 107.996 5.970 3.717 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.138 5.497 4.605 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.774 4.994 2.571 1.00 0.00 C ATOM 0 H LEU A 52 105.056 6.238 6.361 1.00 0.00 H new ATOM 0 HA LEU A 52 107.699 7.094 6.178 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.465 5.180 4.992 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.897 6.380 3.848 1.00 0.00 H new ATOM 0 HG LEU A 52 108.267 6.940 3.300 1.00 0.00 H new ATOM 0 HD11 LEU A 52 110.042 5.385 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.313 6.229 5.393 1.00 0.00 H new ATOM 0 HD13 LEU A 52 108.878 4.538 5.052 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.697 4.886 2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.479 4.024 2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.987 5.372 1.918 1.00 0.00 H new ATOM 854 N ASN A 53 105.602 8.953 4.403 1.00 0.00 N ATOM 855 CA ASN A 53 105.443 10.258 3.758 1.00 0.00 C ATOM 856 C ASN A 53 105.872 11.390 4.696 1.00 0.00 C ATOM 857 O ASN A 53 106.559 12.320 4.278 1.00 0.00 O ATOM 858 CB ASN A 53 103.986 10.450 3.307 1.00 0.00 C ATOM 859 CG ASN A 53 103.652 11.892 2.966 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.543 12.713 2.743 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.363 12.206 2.920 1.00 0.00 N ATOM 0 H ASN A 53 104.778 8.354 4.349 1.00 0.00 H new ATOM 0 HA ASN A 53 106.089 10.289 2.881 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.796 9.824 2.435 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.319 10.106 4.098 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.078 13.159 2.693 1.00 0.00 H new ATOM 0 HD22 ASN A 53 101.658 11.495 3.112 1.00 0.00 H new ATOM 868 N ASP A 54 105.524 11.289 5.972 1.00 0.00 N ATOM 869 CA ASP A 54 105.919 12.291 6.955 1.00 0.00 C ATOM 870 C ASP A 54 107.408 12.172 7.265 1.00 0.00 C ATOM 871 O ASP A 54 108.058 13.140 7.660 1.00 0.00 O ATOM 872 CB ASP A 54 105.100 12.135 8.238 1.00 0.00 C ATOM 873 CG ASP A 54 103.727 12.769 8.129 1.00 0.00 C ATOM 874 OD1 ASP A 54 102.922 12.303 7.296 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.456 13.732 8.878 1.00 0.00 O ATOM 0 H ASP A 54 104.968 10.523 6.352 1.00 0.00 H new ATOM 0 HA ASP A 54 105.726 13.279 6.536 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.990 11.075 8.469 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.641 12.588 9.069 1.00 0.00 H new ATOM 880 N ALA A 55 107.933 10.967 7.071 1.00 0.00 N ATOM 881 CA ALA A 55 109.342 10.691 7.311 1.00 0.00 C ATOM 882 C ALA A 55 110.224 11.254 6.194 1.00 0.00 C ATOM 883 O ALA A 55 111.259 11.865 6.463 1.00 0.00 O ATOM 884 CB ALA A 55 109.565 9.193 7.455 1.00 0.00 C ATOM 0 H ALA A 55 107.398 10.162 6.746 1.00 0.00 H new ATOM 0 HA ALA A 55 109.626 11.187 8.239 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.622 8.998 7.634 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.979 8.817 8.294 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.253 8.689 6.540 1.00 0.00 H new