USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot -30:sc= 0.0281 USER MOD Set 1.2: A 41 GLN : amide:sc= -2.01! C(o=-2!,f=-3.3!) USER MOD Set 2.1: A 29 ASN :FLIP amide:sc= -1.78 F(o=-10,f=-6.8) USER MOD Set 2.2: A 33 GLN : amide:sc= -5.06! C(o=-6.8!,f=-13!) USER MOD Single : A 11 GLN : amide:sc= -1.82! C(o=-1.8!,f=-2.1!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 22 ASN : amide:sc=-0.00211 X(o=-0.0021,f=-0.041) USER MOD Single : A 24 ASN : amide:sc= -1.05 K(o=-1,f=-2!) USER MOD Single : A 27 GLN : amide:sc= -5.41! C(o=-5.4!,f=-6.8!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 44:sc= 1.11 USER MOD Single : A 42 SER OG : rot -92:sc= 1.3 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ -155:sc= 0.554 (180deg=-0.667!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= 0.0238 F(o=-0.68,f=0.024) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.293 1.153 1.337 1.00 0.00 N ATOM 182 CA GLN A 11 89.636 1.904 0.130 1.00 0.00 C ATOM 183 C GLN A 11 90.305 3.234 0.469 1.00 0.00 C ATOM 184 O GLN A 11 91.094 3.756 -0.322 1.00 0.00 O ATOM 185 CB GLN A 11 88.387 2.145 -0.725 1.00 0.00 C ATOM 186 CG GLN A 11 88.579 3.176 -1.828 1.00 0.00 C ATOM 187 CD GLN A 11 88.359 4.596 -1.345 1.00 0.00 C ATOM 188 OE1 GLN A 11 89.287 5.404 -1.313 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.125 4.908 -0.965 1.00 0.00 N ATOM 0 HA GLN A 11 90.347 1.305 -0.439 1.00 0.00 H new ATOM 0 HB2 GLN A 11 88.080 1.201 -1.174 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.573 2.469 -0.077 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.587 3.086 -2.232 1.00 0.00 H new ATOM 0 HG3 GLN A 11 87.888 2.963 -2.644 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.385 4.207 -1.008 1.00 0.00 H new ATOM 0 HE22 GLN A 11 86.917 5.849 -0.630 1.00 0.00 H new ATOM 198 N ASN A 12 90.002 3.776 1.645 1.00 0.00 N ATOM 199 CA ASN A 12 90.588 5.047 2.061 1.00 0.00 C ATOM 200 C ASN A 12 92.104 4.987 1.941 1.00 0.00 C ATOM 201 O ASN A 12 92.749 5.948 1.502 1.00 0.00 O ATOM 202 CB ASN A 12 90.188 5.373 3.501 1.00 0.00 C ATOM 203 CG ASN A 12 90.649 6.752 3.931 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.154 7.766 3.439 1.00 0.00 O ATOM 205 ND2 ASN A 12 91.601 6.796 4.856 1.00 0.00 N ATOM 0 H ASN A 12 89.361 3.361 2.321 1.00 0.00 H new ATOM 0 HA ASN A 12 90.211 5.834 1.408 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.104 5.309 3.598 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.613 4.626 4.171 1.00 0.00 H new ATOM 0 HD21 ASN A 12 91.950 7.696 5.186 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.983 5.930 5.236 1.00 0.00 H new ATOM 212 N ALA A 13 92.673 3.850 2.329 1.00 0.00 N ATOM 213 CA ALA A 13 94.111 3.668 2.259 1.00 0.00 C ATOM 214 C ALA A 13 94.615 3.953 0.851 1.00 0.00 C ATOM 215 O ALA A 13 95.662 4.575 0.677 1.00 0.00 O ATOM 216 CB ALA A 13 94.489 2.257 2.684 1.00 0.00 C ATOM 0 H ALA A 13 92.160 3.047 2.693 1.00 0.00 H new ATOM 0 HA ALA A 13 94.583 4.373 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.571 2.137 2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 13 94.159 2.085 3.709 1.00 0.00 H new ATOM 0 HB3 ALA A 13 94.008 1.537 2.022 1.00 0.00 H new ATOM 222 N PHE A 14 93.889 3.475 -0.160 1.00 0.00 N ATOM 223 CA PHE A 14 94.308 3.666 -1.542 1.00 0.00 C ATOM 224 C PHE A 14 94.546 5.130 -1.849 1.00 0.00 C ATOM 225 O PHE A 14 95.622 5.504 -2.284 1.00 0.00 O ATOM 226 CB PHE A 14 93.234 3.140 -2.488 1.00 0.00 C ATOM 227 CG PHE A 14 93.625 3.207 -3.937 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.412 4.366 -4.667 1.00 0.00 C ATOM 229 CD2 PHE A 14 94.205 2.119 -4.568 1.00 0.00 C ATOM 230 CE1 PHE A 14 93.769 4.438 -5.999 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.564 2.185 -5.901 1.00 0.00 C ATOM 232 CZ PHE A 14 94.346 3.346 -6.618 1.00 0.00 C ATOM 0 H PHE A 14 93.017 2.958 -0.047 1.00 0.00 H new ATOM 0 HA PHE A 14 95.240 3.118 -1.682 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.008 2.106 -2.229 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.319 3.713 -2.340 1.00 0.00 H new ATOM 0 HD1 PHE A 14 92.961 5.223 -4.188 1.00 0.00 H new ATOM 0 HD2 PHE A 14 94.379 1.209 -4.012 1.00 0.00 H new ATOM 0 HE1 PHE A 14 93.597 5.347 -6.556 1.00 0.00 H new ATOM 0 HE2 PHE A 14 95.015 1.330 -6.382 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.626 3.400 -7.660 1.00 0.00 H new ATOM 242 N TRP A 15 93.541 5.953 -1.623 1.00 0.00 N ATOM 243 CA TRP A 15 93.665 7.385 -1.887 1.00 0.00 C ATOM 244 C TRP A 15 94.866 7.983 -1.152 1.00 0.00 C ATOM 245 O TRP A 15 95.738 8.599 -1.766 1.00 0.00 O ATOM 246 CB TRP A 15 92.393 8.114 -1.474 1.00 0.00 C ATOM 247 CG TRP A 15 91.491 8.427 -2.625 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.231 7.634 -3.705 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.732 9.624 -2.811 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.355 8.265 -4.553 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.032 9.490 -4.025 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.576 10.796 -2.067 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.188 10.486 -4.511 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.739 11.784 -2.549 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.053 11.623 -3.761 1.00 0.00 C ATOM 0 H TRP A 15 92.633 5.664 -1.260 1.00 0.00 H new ATOM 0 HA TRP A 15 93.820 7.512 -2.958 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.851 7.504 -0.752 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.662 9.042 -0.969 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.653 6.653 -3.869 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.002 7.886 -5.432 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.100 10.927 -1.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.660 10.365 -5.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.611 12.695 -1.983 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.404 12.413 -4.110 1.00 0.00 H new ATOM 266 N GLU A 16 94.906 7.790 0.163 1.00 0.00 N ATOM 267 CA GLU A 16 96.005 8.302 0.984 1.00 0.00 C ATOM 268 C GLU A 16 97.356 7.773 0.488 1.00 0.00 C ATOM 269 O GLU A 16 98.392 8.435 0.615 1.00 0.00 O ATOM 270 CB GLU A 16 95.800 7.912 2.450 1.00 0.00 C ATOM 271 CG GLU A 16 94.711 8.712 3.147 1.00 0.00 C ATOM 272 CD GLU A 16 95.175 9.307 4.462 1.00 0.00 C ATOM 273 OE1 GLU A 16 95.468 8.530 5.395 1.00 0.00 O ATOM 274 OE2 GLU A 16 95.244 10.550 4.560 1.00 0.00 O ATOM 0 H GLU A 16 94.191 7.283 0.685 1.00 0.00 H new ATOM 0 HA GLU A 16 96.009 9.389 0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.551 6.852 2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.739 8.047 2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 16 94.376 9.513 2.488 1.00 0.00 H new ATOM 0 HG3 GLU A 16 93.851 8.067 3.328 1.00 0.00 H new ATOM 281 N ILE A 17 97.308 6.600 -0.130 1.00 0.00 N ATOM 282 CA ILE A 17 98.503 5.986 -0.699 1.00 0.00 C ATOM 283 C ILE A 17 98.860 6.682 -2.012 1.00 0.00 C ATOM 284 O ILE A 17 99.990 7.118 -2.210 1.00 0.00 O ATOM 285 CB ILE A 17 98.330 4.457 -0.915 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.797 3.685 0.324 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.112 3.977 -2.133 1.00 0.00 C ATOM 288 CD1 ILE A 17 98.129 4.112 1.611 1.00 0.00 C ATOM 0 H ILE A 17 96.455 6.054 -0.251 1.00 0.00 H new ATOM 0 HA ILE A 17 99.319 6.112 0.013 1.00 0.00 H new ATOM 0 HB ILE A 17 97.270 4.268 -1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 17 98.611 2.622 0.167 1.00 0.00 H new ATOM 0 HG13 ILE A 17 99.875 3.808 0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.970 2.903 -2.257 1.00 0.00 H new ATOM 0 HG22 ILE A 17 98.754 4.495 -3.023 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.172 4.189 -1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.517 3.516 2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 17 98.336 5.166 1.796 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.052 3.962 1.529 1.00 0.00 H new ATOM 300 N LEU A 18 97.871 6.776 -2.895 1.00 0.00 N ATOM 301 CA LEU A 18 98.025 7.409 -4.200 1.00 0.00 C ATOM 302 C LEU A 18 98.342 8.888 -4.061 1.00 0.00 C ATOM 303 O LEU A 18 99.042 9.461 -4.895 1.00 0.00 O ATOM 304 CB LEU A 18 96.731 7.250 -5.010 1.00 0.00 C ATOM 305 CG LEU A 18 96.632 5.989 -5.874 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.730 5.967 -6.923 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.690 4.739 -5.012 1.00 0.00 C ATOM 0 H LEU A 18 96.933 6.412 -2.724 1.00 0.00 H new ATOM 0 HA LEU A 18 98.853 6.921 -4.713 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.889 7.260 -4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.622 8.120 -5.658 1.00 0.00 H new ATOM 0 HG LEU A 18 95.670 6.005 -6.387 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.640 5.063 -7.525 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.636 6.842 -7.566 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.703 5.981 -6.432 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.618 3.856 -5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.633 4.717 -4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.861 4.746 -4.305 1.00 0.00 H new ATOM 319 N HIS A 19 97.825 9.506 -3.010 1.00 0.00 N ATOM 320 CA HIS A 19 98.064 10.919 -2.781 1.00 0.00 C ATOM 321 C HIS A 19 99.499 11.141 -2.333 1.00 0.00 C ATOM 322 O HIS A 19 100.228 11.924 -2.940 1.00 0.00 O ATOM 323 CB HIS A 19 97.089 11.465 -1.735 1.00 0.00 C ATOM 324 CG HIS A 19 96.078 12.412 -2.303 1.00 0.00 C ATOM 325 ND1 HIS A 19 95.208 12.065 -3.316 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.800 13.701 -1.996 1.00 0.00 C ATOM 327 CE1 HIS A 19 94.441 13.101 -3.609 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.779 14.104 -2.822 1.00 0.00 N ATOM 0 H HIS A 19 97.241 9.053 -2.307 1.00 0.00 H new ATOM 0 HA HIS A 19 97.901 11.455 -3.716 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.570 10.631 -1.263 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.653 11.973 -0.953 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.289 14.300 -1.243 1.00 0.00 H new ATOM 0 HE1 HIS A 19 93.669 13.122 -4.364 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.351 15.030 -2.826 1.00 0.00 H new ATOM 337 N LEU A 20 99.888 10.444 -1.261 1.00 0.00 N ATOM 338 CA LEU A 20 101.235 10.543 -0.689 1.00 0.00 C ATOM 339 C LEU A 20 102.108 11.614 -1.372 1.00 0.00 C ATOM 340 O LEU A 20 103.075 11.336 -2.107 1.00 0.00 O ATOM 341 CB LEU A 20 101.912 9.173 -0.690 1.00 0.00 C ATOM 342 CG LEU A 20 101.401 8.200 0.387 1.00 0.00 C ATOM 343 CD1 LEU A 20 102.402 7.085 0.626 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.113 8.929 1.694 1.00 0.00 C ATOM 0 H LEU A 20 99.278 9.795 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 20 101.122 10.876 0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.772 8.715 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.984 9.313 -0.554 1.00 0.00 H new ATOM 0 HG LEU A 20 100.471 7.765 0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 20 102.019 6.410 1.391 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.559 6.532 -0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 20 103.348 7.511 0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.753 8.217 2.436 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.026 9.401 2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.353 9.692 1.525 1.00 0.00 H new ATOM 356 N PRO A 21 101.777 12.880 -1.127 1.00 0.00 N ATOM 357 CA PRO A 21 102.519 13.986 -1.700 1.00 0.00 C ATOM 358 C PRO A 21 104.002 13.904 -1.371 1.00 0.00 C ATOM 359 O PRO A 21 104.425 14.338 -0.300 1.00 0.00 O ATOM 360 CB PRO A 21 101.894 15.224 -1.048 1.00 0.00 C ATOM 361 CG PRO A 21 100.535 14.788 -0.623 1.00 0.00 C ATOM 362 CD PRO A 21 100.664 13.333 -0.273 1.00 0.00 C ATOM 0 HA PRO A 21 102.461 13.995 -2.788 1.00 0.00 H new ATOM 0 HB2 PRO A 21 102.484 15.563 -0.197 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.840 16.056 -1.750 1.00 0.00 H new ATOM 0 HG2 PRO A 21 100.188 15.367 0.233 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.809 14.935 -1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.884 13.191 0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.746 12.785 -0.484 1.00 0.00 H new ATOM 370 N ASN A 22 104.790 13.404 -2.332 1.00 0.00 N ATOM 371 CA ASN A 22 106.262 13.335 -2.191 1.00 0.00 C ATOM 372 C ASN A 22 106.771 11.934 -1.939 1.00 0.00 C ATOM 373 O ASN A 22 107.925 11.630 -2.244 1.00 0.00 O ATOM 374 CB ASN A 22 106.766 14.234 -1.067 1.00 0.00 C ATOM 375 CG ASN A 22 108.243 14.545 -1.187 1.00 0.00 C ATOM 376 OD1 ASN A 22 108.705 15.044 -2.213 1.00 0.00 O ATOM 377 ND2 ASN A 22 108.992 14.250 -0.132 1.00 0.00 N ATOM 0 H ASN A 22 104.439 13.040 -3.218 1.00 0.00 H new ATOM 0 HA ASN A 22 106.650 13.680 -3.150 1.00 0.00 H new ATOM 0 HB2 ASN A 22 106.201 15.166 -1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 22 106.577 13.751 -0.108 1.00 0.00 H new ATOM 0 HD21 ASN A 22 109.995 14.436 -0.150 1.00 0.00 H new ATOM 0 HD22 ASN A 22 108.565 13.837 0.697 1.00 0.00 H new ATOM 384 N LEU A 23 105.921 11.070 -1.415 1.00 0.00 N ATOM 385 CA LEU A 23 106.357 9.707 -1.189 1.00 0.00 C ATOM 386 C LEU A 23 106.831 9.171 -2.515 1.00 0.00 C ATOM 387 O LEU A 23 106.241 9.498 -3.546 1.00 0.00 O ATOM 388 CB LEU A 23 105.252 8.809 -0.647 1.00 0.00 C ATOM 389 CG LEU A 23 105.682 7.352 -0.434 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.805 7.037 1.044 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.713 6.395 -1.108 1.00 0.00 C ATOM 0 H LEU A 23 104.959 11.277 -1.147 1.00 0.00 H new ATOM 0 HA LEU A 23 107.145 9.712 -0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.899 9.216 0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.408 8.831 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 23 106.662 7.221 -0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.111 5.998 1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.550 7.692 1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.842 7.193 1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.041 5.369 -0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.716 6.530 -0.688 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.686 6.599 -2.178 1.00 0.00 H new ATOM 403 N ASN A 24 107.859 8.338 -2.529 1.00 0.00 N ATOM 404 CA ASN A 24 108.299 7.791 -3.801 1.00 0.00 C ATOM 405 C ASN A 24 107.095 7.130 -4.449 1.00 0.00 C ATOM 406 O ASN A 24 106.557 6.171 -3.903 1.00 0.00 O ATOM 407 CB ASN A 24 109.429 6.778 -3.601 1.00 0.00 C ATOM 408 CG ASN A 24 110.383 6.736 -4.779 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.670 5.669 -5.323 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.882 7.900 -5.178 1.00 0.00 N ATOM 0 H ASN A 24 108.386 8.035 -1.710 1.00 0.00 H new ATOM 0 HA ASN A 24 108.692 8.583 -4.438 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.983 7.030 -2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.002 5.787 -3.447 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.531 7.934 -5.964 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.617 8.760 -4.698 1.00 0.00 H new ATOM 417 N GLU A 25 106.632 7.640 -5.586 1.00 0.00 N ATOM 418 CA GLU A 25 105.463 7.060 -6.225 1.00 0.00 C ATOM 419 C GLU A 25 105.672 5.565 -6.466 1.00 0.00 C ATOM 420 O GLU A 25 104.716 4.790 -6.494 1.00 0.00 O ATOM 421 CB GLU A 25 105.146 7.819 -7.513 1.00 0.00 C ATOM 422 CG GLU A 25 106.149 7.585 -8.630 1.00 0.00 C ATOM 423 CD GLU A 25 107.399 8.430 -8.479 1.00 0.00 C ATOM 424 OE1 GLU A 25 107.271 9.669 -8.393 1.00 0.00 O ATOM 425 OE2 GLU A 25 108.506 7.852 -8.447 1.00 0.00 O ATOM 0 H GLU A 25 107.041 8.437 -6.073 1.00 0.00 H new ATOM 0 HA GLU A 25 104.600 7.157 -5.566 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.155 7.526 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.104 8.886 -7.293 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.427 6.531 -8.648 1.00 0.00 H new ATOM 0 HG3 GLU A 25 105.679 7.807 -9.588 1.00 0.00 H new ATOM 432 N GLU A 26 106.936 5.162 -6.566 1.00 0.00 N ATOM 433 CA GLU A 26 107.285 3.754 -6.717 1.00 0.00 C ATOM 434 C GLU A 26 106.960 3.038 -5.407 1.00 0.00 C ATOM 435 O GLU A 26 106.579 1.865 -5.384 1.00 0.00 O ATOM 436 CB GLU A 26 108.768 3.596 -7.058 1.00 0.00 C ATOM 437 CG GLU A 26 109.186 2.155 -7.303 1.00 0.00 C ATOM 438 CD GLU A 26 109.212 1.798 -8.776 1.00 0.00 C ATOM 439 OE1 GLU A 26 108.141 1.461 -9.325 1.00 0.00 O ATOM 440 OE2 GLU A 26 110.303 1.854 -9.382 1.00 0.00 O ATOM 0 H GLU A 26 107.737 5.793 -6.545 1.00 0.00 H new ATOM 0 HA GLU A 26 106.712 3.318 -7.535 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.993 4.187 -7.946 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.365 4.005 -6.243 1.00 0.00 H new ATOM 0 HG2 GLU A 26 110.175 1.990 -6.875 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.498 1.488 -6.783 1.00 0.00 H new ATOM 447 N GLN A 27 107.037 3.811 -4.324 1.00 0.00 N ATOM 448 CA GLN A 27 106.682 3.333 -3.001 1.00 0.00 C ATOM 449 C GLN A 27 105.165 3.265 -2.914 1.00 0.00 C ATOM 450 O GLN A 27 104.599 2.330 -2.347 1.00 0.00 O ATOM 451 CB GLN A 27 107.252 4.241 -1.906 1.00 0.00 C ATOM 452 CG GLN A 27 108.468 3.653 -1.209 1.00 0.00 C ATOM 453 CD GLN A 27 109.171 4.656 -0.315 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.230 5.846 -0.624 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.710 4.177 0.800 1.00 0.00 N ATOM 0 H GLN A 27 107.347 4.782 -4.346 1.00 0.00 H new ATOM 0 HA GLN A 27 107.111 2.344 -2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.523 5.201 -2.345 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.476 4.436 -1.165 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.160 2.794 -0.613 1.00 0.00 H new ATOM 0 HG3 GLN A 27 109.169 3.286 -1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.637 3.183 1.016 1.00 0.00 H new ATOM 0 HE22 GLN A 27 110.197 4.803 1.441 1.00 0.00 H new ATOM 464 N ARG A 28 104.512 4.260 -3.523 1.00 0.00 N ATOM 465 CA ARG A 28 103.057 4.312 -3.560 1.00 0.00 C ATOM 466 C ARG A 28 102.537 3.066 -4.258 1.00 0.00 C ATOM 467 O ARG A 28 101.759 2.302 -3.690 1.00 0.00 O ATOM 468 CB ARG A 28 102.573 5.566 -4.302 1.00 0.00 C ATOM 469 CG ARG A 28 102.546 6.818 -3.439 1.00 0.00 C ATOM 470 CD ARG A 28 101.693 7.919 -4.059 1.00 0.00 C ATOM 471 NE ARG A 28 102.239 8.383 -5.330 1.00 0.00 N ATOM 472 CZ ARG A 28 102.068 9.613 -5.812 1.00 0.00 C ATOM 473 NH1 ARG A 28 101.363 10.511 -5.135 1.00 0.00 N ATOM 474 NH2 ARG A 28 102.606 9.949 -6.977 1.00 0.00 N ATOM 0 H ARG A 28 104.973 5.038 -3.995 1.00 0.00 H new ATOM 0 HA ARG A 28 102.677 4.355 -2.539 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.221 5.742 -5.160 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.571 5.383 -4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.156 6.570 -2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.563 7.183 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.679 7.549 -4.213 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.624 8.758 -3.366 1.00 0.00 H new ATOM 0 HE ARG A 28 102.786 7.724 -5.884 1.00 0.00 H new ATOM 0 HH11 ARG A 28 100.947 10.262 -4.238 1.00 0.00 H new ATOM 0 HH12 ARG A 28 101.237 11.450 -5.512 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.150 9.266 -7.503 1.00 0.00 H new ATOM 0 HH22 ARG A 28 102.475 10.891 -7.346 1.00 0.00 H new ATOM 488 N ASN A 29 103.001 2.856 -5.491 1.00 0.00 N ATOM 489 CA ASN A 29 102.611 1.689 -6.270 1.00 0.00 C ATOM 490 C ASN A 29 102.833 0.421 -5.455 1.00 0.00 C ATOM 491 O ASN A 29 101.967 -0.452 -5.396 1.00 0.00 O ATOM 492 CB ASN A 29 103.412 1.633 -7.575 1.00 0.00 C ATOM 493 CG ASN A 29 103.200 0.339 -8.337 1.00 0.00 C ATOM 494 OD1 ASN A 29 104.206 -0.528 -8.318 1.00 0.00 O flip ATOM 495 ND2 ASN A 29 102.146 0.121 -8.935 1.00 0.00 N flip ATOM 0 H ASN A 29 103.649 3.483 -5.969 1.00 0.00 H new ATOM 0 HA ASN A 29 101.552 1.765 -6.517 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.127 2.473 -8.208 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.472 1.748 -7.351 1.00 0.00 H new ATOM 0 HD21 ASN A 29 101.399 0.816 -8.923 1.00 0.00 H new ATOM 0 HD22 ASN A 29 102.019 -0.755 -9.443 1.00 0.00 H new ATOM 502 N GLY A 30 103.993 0.337 -4.804 1.00 0.00 N ATOM 503 CA GLY A 30 104.287 -0.819 -3.979 1.00 0.00 C ATOM 504 C GLY A 30 103.250 -0.992 -2.888 1.00 0.00 C ATOM 505 O GLY A 30 102.899 -2.113 -2.516 1.00 0.00 O ATOM 0 H GLY A 30 104.727 1.044 -4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.318 -1.714 -4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.275 -0.708 -3.531 1.00 0.00 H new ATOM 509 N PHE A 31 102.761 0.134 -2.378 1.00 0.00 N ATOM 510 CA PHE A 31 101.755 0.132 -1.325 1.00 0.00 C ATOM 511 C PHE A 31 100.411 -0.365 -1.853 1.00 0.00 C ATOM 512 O PHE A 31 99.660 -1.033 -1.140 1.00 0.00 O ATOM 513 CB PHE A 31 101.608 1.542 -0.740 1.00 0.00 C ATOM 514 CG PHE A 31 102.445 1.759 0.487 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.175 1.052 1.641 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.508 2.652 0.483 1.00 0.00 C ATOM 517 CE1 PHE A 31 102.942 1.225 2.774 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.279 2.833 1.616 1.00 0.00 C ATOM 519 CZ PHE A 31 103.996 2.117 2.763 1.00 0.00 C ATOM 0 H PHE A 31 103.048 1.065 -2.680 1.00 0.00 H new ATOM 0 HA PHE A 31 102.081 -0.549 -0.539 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.887 2.274 -1.497 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.561 1.720 -0.495 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.352 0.353 1.657 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.735 3.210 -0.413 1.00 0.00 H new ATOM 0 HE1 PHE A 31 102.719 0.663 3.669 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.101 3.533 1.604 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.598 2.255 3.649 1.00 0.00 H new ATOM 529 N ILE A 32 100.117 -0.040 -3.109 1.00 0.00 N ATOM 530 CA ILE A 32 98.861 -0.457 -3.731 1.00 0.00 C ATOM 531 C ILE A 32 98.851 -1.958 -3.995 1.00 0.00 C ATOM 532 O ILE A 32 97.838 -2.621 -3.808 1.00 0.00 O ATOM 533 CB ILE A 32 98.592 0.269 -5.072 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.219 1.665 -5.089 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.094 0.356 -5.327 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.914 2.452 -6.347 1.00 0.00 C ATOM 0 H ILE A 32 100.727 0.508 -3.715 1.00 0.00 H new ATOM 0 HA ILE A 32 98.077 -0.190 -3.022 1.00 0.00 H new ATOM 0 HB ILE A 32 99.057 -0.311 -5.869 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.862 2.225 -4.225 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.300 1.570 -4.983 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.915 0.868 -6.272 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.674 -0.649 -5.373 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.619 0.911 -4.518 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.391 3.431 -6.289 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.296 1.914 -7.214 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.836 2.579 -6.444 1.00 0.00 H new ATOM 548 N GLN A 33 99.989 -2.481 -4.435 1.00 0.00 N ATOM 549 CA GLN A 33 100.100 -3.911 -4.731 1.00 0.00 C ATOM 550 C GLN A 33 100.027 -4.753 -3.459 1.00 0.00 C ATOM 551 O GLN A 33 99.256 -5.718 -3.389 1.00 0.00 O ATOM 552 CB GLN A 33 101.379 -4.249 -5.514 1.00 0.00 C ATOM 553 CG GLN A 33 102.572 -3.348 -5.231 1.00 0.00 C ATOM 554 CD GLN A 33 103.143 -2.737 -6.496 1.00 0.00 C ATOM 555 OE1 GLN A 33 102.440 -2.053 -7.239 1.00 0.00 O ATOM 556 NE2 GLN A 33 104.423 -2.986 -6.749 1.00 0.00 N ATOM 0 H GLN A 33 100.842 -1.946 -4.595 1.00 0.00 H new ATOM 0 HA GLN A 33 99.247 -4.158 -5.364 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.661 -5.278 -5.291 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.155 -4.204 -6.580 1.00 0.00 H new ATOM 0 HG2 GLN A 33 102.270 -2.552 -4.550 1.00 0.00 H new ATOM 0 HG3 GLN A 33 103.348 -3.923 -4.726 1.00 0.00 H new ATOM 0 HE21 GLN A 33 104.968 -3.559 -6.105 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.861 -2.604 -7.588 1.00 0.00 H new ATOM 565 N SER A 34 100.815 -4.388 -2.448 1.00 0.00 N ATOM 566 CA SER A 34 100.818 -5.118 -1.185 1.00 0.00 C ATOM 567 C SER A 34 99.449 -5.052 -0.523 1.00 0.00 C ATOM 568 O SER A 34 98.951 -6.045 0.008 1.00 0.00 O ATOM 569 CB SER A 34 101.882 -4.547 -0.242 1.00 0.00 C ATOM 570 OG SER A 34 102.075 -5.391 0.880 1.00 0.00 O ATOM 0 H SER A 34 101.456 -3.595 -2.480 1.00 0.00 H new ATOM 0 HA SER A 34 101.054 -6.161 -1.395 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.823 -4.430 -0.779 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.581 -3.555 0.093 1.00 0.00 H new ATOM 0 HG SER A 34 101.239 -5.860 1.084 1.00 0.00 H new ATOM 576 N LEU A 35 98.841 -3.874 -0.572 1.00 0.00 N ATOM 577 CA LEU A 35 97.522 -3.662 0.006 1.00 0.00 C ATOM 578 C LEU A 35 96.440 -4.307 -0.861 1.00 0.00 C ATOM 579 O LEU A 35 95.523 -4.945 -0.347 1.00 0.00 O ATOM 580 CB LEU A 35 97.260 -2.160 0.148 1.00 0.00 C ATOM 581 CG LEU A 35 95.817 -1.771 0.469 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.291 -2.580 1.645 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.719 -0.279 0.757 1.00 0.00 C ATOM 0 H LEU A 35 99.244 -3.046 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 35 97.491 -4.129 0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.907 -1.769 0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.553 -1.669 -0.780 1.00 0.00 H new ATOM 0 HG LEU A 35 95.200 -1.995 -0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.263 -2.288 1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.323 -3.642 1.400 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.910 -2.391 2.522 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.685 -0.019 0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.351 -0.031 1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.051 0.283 -0.116 1.00 0.00 H new ATOM 595 N LYS A 36 96.546 -4.121 -2.179 1.00 0.00 N ATOM 596 CA LYS A 36 95.557 -4.663 -3.111 1.00 0.00 C ATOM 597 C LYS A 36 95.344 -6.158 -2.916 1.00 0.00 C ATOM 598 O LYS A 36 94.222 -6.592 -2.653 1.00 0.00 O ATOM 599 CB LYS A 36 95.971 -4.396 -4.560 1.00 0.00 C ATOM 600 CG LYS A 36 95.509 -3.045 -5.087 1.00 0.00 C ATOM 601 CD LYS A 36 94.024 -3.050 -5.417 1.00 0.00 C ATOM 602 CE LYS A 36 93.257 -2.056 -4.559 1.00 0.00 C ATOM 603 NZ LYS A 36 92.237 -1.312 -5.348 1.00 0.00 N ATOM 0 H LYS A 36 97.304 -3.601 -2.622 1.00 0.00 H new ATOM 0 HA LYS A 36 94.617 -4.154 -2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 36 97.057 -4.454 -4.635 1.00 0.00 H new ATOM 0 HB3 LYS A 36 95.565 -5.183 -5.196 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.714 -2.274 -4.344 1.00 0.00 H new ATOM 0 HG3 LYS A 36 96.080 -2.788 -5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 36 93.884 -2.807 -6.470 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.620 -4.051 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 36 92.768 -2.584 -3.741 1.00 0.00 H new ATOM 0 HE3 LYS A 36 93.955 -1.349 -4.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 91.736 -0.645 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 92.706 -0.787 -6.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 91.555 -1.984 -5.755 1.00 0.00 H new ATOM 617 N ASP A 37 96.402 -6.956 -3.050 1.00 0.00 N ATOM 618 CA ASP A 37 96.262 -8.400 -2.886 1.00 0.00 C ATOM 619 C ASP A 37 95.804 -8.735 -1.473 1.00 0.00 C ATOM 620 O ASP A 37 94.852 -9.491 -1.276 1.00 0.00 O ATOM 621 CB ASP A 37 97.589 -9.099 -3.187 1.00 0.00 C ATOM 622 CG ASP A 37 97.922 -9.093 -4.667 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.105 -9.603 -5.461 1.00 0.00 O ATOM 624 OD2 ASP A 37 99.001 -8.579 -5.031 1.00 0.00 O ATOM 0 H ASP A 37 97.346 -6.636 -3.267 1.00 0.00 H new ATOM 0 HA ASP A 37 95.509 -8.755 -3.590 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.390 -8.606 -2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.543 -10.128 -2.832 1.00 0.00 H new ATOM 629 N ASP A 38 96.491 -8.162 -0.496 1.00 0.00 N ATOM 630 CA ASP A 38 96.165 -8.389 0.903 1.00 0.00 C ATOM 631 C ASP A 38 95.374 -7.210 1.471 1.00 0.00 C ATOM 632 O ASP A 38 95.942 -6.161 1.774 1.00 0.00 O ATOM 633 CB ASP A 38 97.442 -8.604 1.711 1.00 0.00 C ATOM 634 CG ASP A 38 97.293 -9.703 2.745 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.430 -9.567 3.637 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.040 -10.701 2.662 1.00 0.00 O ATOM 0 H ASP A 38 97.280 -7.534 -0.648 1.00 0.00 H new ATOM 0 HA ASP A 38 95.546 -9.284 0.973 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.259 -8.854 1.034 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.714 -7.674 2.210 1.00 0.00 H new ATOM 641 N PRO A 39 94.045 -7.365 1.616 1.00 0.00 N ATOM 642 CA PRO A 39 93.178 -6.306 2.143 1.00 0.00 C ATOM 643 C PRO A 39 93.268 -6.173 3.658 1.00 0.00 C ATOM 644 O PRO A 39 93.019 -5.101 4.214 1.00 0.00 O ATOM 645 CB PRO A 39 91.784 -6.780 1.740 1.00 0.00 C ATOM 646 CG PRO A 39 91.888 -8.264 1.759 1.00 0.00 C ATOM 647 CD PRO A 39 93.278 -8.581 1.276 1.00 0.00 C ATOM 0 HA PRO A 39 93.451 -5.324 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 39 91.025 -6.424 2.437 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.508 -6.412 0.752 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.724 -8.655 2.763 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.136 -8.718 1.113 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.684 -9.463 1.771 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.295 -8.780 0.205 1.00 0.00 H new ATOM 655 N SER A 40 93.674 -7.250 4.321 1.00 0.00 N ATOM 656 CA SER A 40 93.829 -7.233 5.769 1.00 0.00 C ATOM 657 C SER A 40 95.052 -6.413 6.157 1.00 0.00 C ATOM 658 O SER A 40 95.263 -6.106 7.330 1.00 0.00 O ATOM 659 CB SER A 40 93.959 -8.658 6.309 1.00 0.00 C ATOM 660 OG SER A 40 94.591 -9.506 5.366 1.00 0.00 O ATOM 0 H SER A 40 93.901 -8.142 3.880 1.00 0.00 H new ATOM 0 HA SER A 40 92.943 -6.774 6.207 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.533 -8.648 7.236 1.00 0.00 H new ATOM 0 HB3 SER A 40 92.971 -9.050 6.550 1.00 0.00 H new ATOM 0 HG SER A 40 95.365 -9.046 4.979 1.00 0.00 H new ATOM 666 N GLN A 41 95.857 -6.065 5.158 1.00 0.00 N ATOM 667 CA GLN A 41 97.060 -5.286 5.380 1.00 0.00 C ATOM 668 C GLN A 41 96.775 -3.787 5.337 1.00 0.00 C ATOM 669 O GLN A 41 97.662 -2.982 5.603 1.00 0.00 O ATOM 670 CB GLN A 41 98.110 -5.650 4.337 1.00 0.00 C ATOM 671 CG GLN A 41 98.564 -7.098 4.422 1.00 0.00 C ATOM 672 CD GLN A 41 99.752 -7.391 3.527 1.00 0.00 C ATOM 673 OE1 GLN A 41 99.803 -6.950 2.379 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.716 -8.140 4.050 1.00 0.00 N ATOM 0 H GLN A 41 95.692 -6.314 4.183 1.00 0.00 H new ATOM 0 HA GLN A 41 97.436 -5.523 6.375 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.705 -5.461 3.343 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.975 -4.997 4.459 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.825 -7.333 5.454 1.00 0.00 H new ATOM 0 HG3 GLN A 41 97.736 -7.751 4.146 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.632 -8.484 5.006 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.540 -8.371 3.495 1.00 0.00 H new ATOM 683 N SER A 42 95.538 -3.415 4.992 1.00 0.00 N ATOM 684 CA SER A 42 95.148 -2.000 4.917 1.00 0.00 C ATOM 685 C SER A 42 95.841 -1.145 5.982 1.00 0.00 C ATOM 686 O SER A 42 96.378 -0.082 5.678 1.00 0.00 O ATOM 687 CB SER A 42 93.634 -1.856 5.081 1.00 0.00 C ATOM 688 OG SER A 42 93.059 -3.039 5.608 1.00 0.00 O ATOM 0 H SER A 42 94.791 -4.070 4.761 1.00 0.00 H new ATOM 0 HA SER A 42 95.461 -1.643 3.936 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.416 -1.017 5.742 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.181 -1.628 4.116 1.00 0.00 H new ATOM 0 HG SER A 42 92.768 -3.617 4.872 1.00 0.00 H new ATOM 694 N ALA A 43 95.812 -1.605 7.230 1.00 0.00 N ATOM 695 CA ALA A 43 96.425 -0.867 8.331 1.00 0.00 C ATOM 696 C ALA A 43 97.944 -0.819 8.199 1.00 0.00 C ATOM 697 O ALA A 43 98.563 0.223 8.412 1.00 0.00 O ATOM 698 CB ALA A 43 96.031 -1.486 9.662 1.00 0.00 C ATOM 0 H ALA A 43 95.372 -2.483 7.504 1.00 0.00 H new ATOM 0 HA ALA A 43 96.057 0.158 8.290 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.494 -0.927 10.475 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.947 -1.454 9.771 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.369 -2.522 9.696 1.00 0.00 H new ATOM 704 N ASN A 44 98.537 -1.953 7.849 1.00 0.00 N ATOM 705 CA ASN A 44 99.982 -2.045 7.689 1.00 0.00 C ATOM 706 C ASN A 44 100.468 -1.157 6.547 1.00 0.00 C ATOM 707 O ASN A 44 101.454 -0.436 6.688 1.00 0.00 O ATOM 708 CB ASN A 44 100.394 -3.495 7.431 1.00 0.00 C ATOM 709 CG ASN A 44 101.879 -3.721 7.641 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.640 -3.855 6.682 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.298 -3.766 8.900 1.00 0.00 N ATOM 0 H ASN A 44 98.038 -2.824 7.670 1.00 0.00 H new ATOM 0 HA ASN A 44 100.445 -1.698 8.613 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.832 -4.153 8.094 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.129 -3.769 6.410 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.286 -3.917 9.104 1.00 0.00 H new ATOM 0 HD22 ASN A 44 101.632 -3.650 9.664 1.00 0.00 H new ATOM 718 N LEU A 45 99.773 -1.214 5.414 1.00 0.00 N ATOM 719 CA LEU A 45 100.145 -0.414 4.253 1.00 0.00 C ATOM 720 C LEU A 45 99.776 1.052 4.457 1.00 0.00 C ATOM 721 O LEU A 45 100.580 1.946 4.195 1.00 0.00 O ATOM 722 CB LEU A 45 99.465 -0.952 2.989 1.00 0.00 C ATOM 723 CG LEU A 45 100.157 -2.146 2.317 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.647 -1.899 2.114 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.938 -3.398 3.139 1.00 0.00 C ATOM 0 H LEU A 45 98.952 -1.804 5.276 1.00 0.00 H new ATOM 0 HA LEU A 45 101.226 -0.485 4.132 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.446 -1.242 3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.394 -0.141 2.264 1.00 0.00 H new ATOM 0 HG LEU A 45 99.712 -2.277 1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.098 -2.768 1.636 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.788 -1.023 1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.123 -1.729 3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.432 -4.241 2.656 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.355 -3.256 4.136 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.870 -3.600 3.217 1.00 0.00 H new ATOM 737 N LEU A 46 98.557 1.293 4.925 1.00 0.00 N ATOM 738 CA LEU A 46 98.084 2.652 5.164 1.00 0.00 C ATOM 739 C LEU A 46 98.986 3.373 6.160 1.00 0.00 C ATOM 740 O LEU A 46 99.473 4.470 5.891 1.00 0.00 O ATOM 741 CB LEU A 46 96.644 2.631 5.683 1.00 0.00 C ATOM 742 CG LEU A 46 96.063 4.001 6.042 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.101 4.932 4.837 1.00 0.00 C ATOM 744 CD2 LEU A 46 94.641 3.854 6.563 1.00 0.00 C ATOM 0 H LEU A 46 97.878 0.565 5.147 1.00 0.00 H new ATOM 0 HA LEU A 46 98.112 3.192 4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.008 2.171 4.926 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.602 1.993 6.566 1.00 0.00 H new ATOM 0 HG LEU A 46 96.675 4.440 6.830 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.684 5.901 5.112 1.00 0.00 H new ATOM 0 HD12 LEU A 46 97.133 5.061 4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 46 95.514 4.501 4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 46 94.242 4.837 6.814 1.00 0.00 H new ATOM 0 HD22 LEU A 46 94.018 3.395 5.796 1.00 0.00 H new ATOM 0 HD23 LEU A 46 94.643 3.225 7.453 1.00 0.00 H new ATOM 756 N ALA A 47 99.205 2.747 7.312 1.00 0.00 N ATOM 757 CA ALA A 47 100.049 3.328 8.348 1.00 0.00 C ATOM 758 C ALA A 47 101.482 3.498 7.856 1.00 0.00 C ATOM 759 O ALA A 47 102.070 4.571 7.988 1.00 0.00 O ATOM 760 CB ALA A 47 100.018 2.464 9.600 1.00 0.00 C ATOM 0 H ALA A 47 98.809 1.838 7.551 1.00 0.00 H new ATOM 0 HA ALA A 47 99.656 4.315 8.591 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.653 2.910 10.366 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.995 2.397 9.971 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.384 1.465 9.362 1.00 0.00 H new ATOM 766 N GLU A 48 102.041 2.432 7.293 1.00 0.00 N ATOM 767 CA GLU A 48 103.409 2.463 6.784 1.00 0.00 C ATOM 768 C GLU A 48 103.579 3.556 5.731 1.00 0.00 C ATOM 769 O GLU A 48 104.543 4.321 5.767 1.00 0.00 O ATOM 770 CB GLU A 48 103.784 1.104 6.191 1.00 0.00 C ATOM 771 CG GLU A 48 104.064 0.038 7.237 1.00 0.00 C ATOM 772 CD GLU A 48 105.363 0.277 7.982 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.391 0.525 7.318 1.00 0.00 O ATOM 774 OE2 GLU A 48 105.352 0.217 9.229 1.00 0.00 O ATOM 0 H GLU A 48 101.569 1.535 7.177 1.00 0.00 H new ATOM 0 HA GLU A 48 104.074 2.685 7.619 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.975 0.763 5.545 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.666 1.223 5.561 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.240 0.010 7.951 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.101 -0.938 6.754 1.00 0.00 H new ATOM 781 N ALA A 49 102.638 3.624 4.794 1.00 0.00 N ATOM 782 CA ALA A 49 102.687 4.623 3.732 1.00 0.00 C ATOM 783 C ALA A 49 102.450 6.024 4.287 1.00 0.00 C ATOM 784 O ALA A 49 103.074 6.990 3.847 1.00 0.00 O ATOM 785 CB ALA A 49 101.663 4.301 2.651 1.00 0.00 C ATOM 0 H ALA A 49 101.833 2.999 4.749 1.00 0.00 H new ATOM 0 HA ALA A 49 103.683 4.597 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.713 5.056 1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.879 3.321 2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.664 4.295 3.086 1.00 0.00 H new ATOM 791 N LYS A 50 101.544 6.127 5.254 1.00 0.00 N ATOM 792 CA LYS A 50 101.225 7.412 5.866 1.00 0.00 C ATOM 793 C LYS A 50 102.414 7.953 6.653 1.00 0.00 C ATOM 794 O LYS A 50 102.877 9.066 6.405 1.00 0.00 O ATOM 795 CB LYS A 50 100.008 7.277 6.783 1.00 0.00 C ATOM 796 CG LYS A 50 98.694 7.629 6.104 1.00 0.00 C ATOM 797 CD LYS A 50 98.546 9.132 5.921 1.00 0.00 C ATOM 798 CE LYS A 50 98.731 9.539 4.467 1.00 0.00 C ATOM 799 NZ LYS A 50 97.949 10.760 4.128 1.00 0.00 N ATOM 0 H LYS A 50 101.019 5.338 5.630 1.00 0.00 H new ATOM 0 HA LYS A 50 100.992 8.117 5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.954 6.253 7.153 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.144 7.923 7.651 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.642 7.136 5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 50 97.863 7.250 6.699 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.560 9.446 6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 50 99.279 9.649 6.540 1.00 0.00 H new ATOM 0 HE2 LYS A 50 99.788 9.719 4.272 1.00 0.00 H new ATOM 0 HE3 LYS A 50 98.423 8.719 3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 97.748 10.771 3.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.054 10.757 4.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 98.498 11.606 4.382 1.00 0.00 H new ATOM 813 N LYS A 51 102.904 7.163 7.604 1.00 0.00 N ATOM 814 CA LYS A 51 104.037 7.571 8.426 1.00 0.00 C ATOM 815 C LYS A 51 105.264 7.852 7.566 1.00 0.00 C ATOM 816 O LYS A 51 105.951 8.855 7.759 1.00 0.00 O ATOM 817 CB LYS A 51 104.360 6.489 9.458 1.00 0.00 C ATOM 818 CG LYS A 51 103.245 6.257 10.465 1.00 0.00 C ATOM 819 CD LYS A 51 103.626 5.199 11.490 1.00 0.00 C ATOM 820 CE LYS A 51 103.750 5.790 12.886 1.00 0.00 C ATOM 821 NZ LYS A 51 102.419 6.072 13.494 1.00 0.00 N ATOM 0 H LYS A 51 102.534 6.238 7.824 1.00 0.00 H new ATOM 0 HA LYS A 51 103.764 8.490 8.945 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.570 5.554 8.938 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.269 6.767 9.992 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.015 7.192 10.975 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.340 5.948 9.942 1.00 0.00 H new ATOM 0 HD2 LYS A 51 102.875 4.409 11.494 1.00 0.00 H new ATOM 0 HD3 LYS A 51 104.572 4.739 11.204 1.00 0.00 H new ATOM 0 HE2 LYS A 51 104.301 5.099 13.524 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.330 6.712 12.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 102.550 6.474 14.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 101.902 6.751 12.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 101.875 5.188 13.563 1.00 0.00 H new ATOM 835 N LEU A 52 105.537 6.963 6.613 1.00 0.00 N ATOM 836 CA LEU A 52 106.685 7.131 5.728 1.00 0.00 C ATOM 837 C LEU A 52 106.632 8.492 5.040 1.00 0.00 C ATOM 838 O LEU A 52 107.562 9.285 5.147 1.00 0.00 O ATOM 839 CB LEU A 52 106.725 6.012 4.684 1.00 0.00 C ATOM 840 CG LEU A 52 107.699 6.242 3.529 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.117 6.418 4.050 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.629 5.093 2.536 1.00 0.00 C ATOM 0 H LEU A 52 104.983 6.125 6.435 1.00 0.00 H new ATOM 0 HA LEU A 52 107.593 7.079 6.329 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.990 5.080 5.183 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.723 5.881 4.274 1.00 0.00 H new ATOM 0 HG LEU A 52 107.411 7.158 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.795 6.581 3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.155 7.278 4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.419 5.522 4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.329 5.274 1.720 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.890 4.162 3.038 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.618 5.019 2.136 1.00 0.00 H new ATOM 854 N ASN A 53 105.528 8.760 4.350 1.00 0.00 N ATOM 855 CA ASN A 53 105.341 10.034 3.662 1.00 0.00 C ATOM 856 C ASN A 53 105.425 11.187 4.657 1.00 0.00 C ATOM 857 O ASN A 53 105.871 12.279 4.323 1.00 0.00 O ATOM 858 CB ASN A 53 103.990 10.054 2.946 1.00 0.00 C ATOM 859 CG ASN A 53 103.780 11.324 2.145 1.00 0.00 C ATOM 860 OD1 ASN A 53 102.648 11.981 2.365 1.00 0.00 O flip ATOM 861 ND2 ASN A 53 104.625 11.709 1.338 1.00 0.00 N flip ATOM 0 H ASN A 53 104.747 8.111 4.252 1.00 0.00 H new ATOM 0 HA ASN A 53 106.132 10.151 2.922 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.921 9.193 2.281 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.191 9.954 3.681 1.00 0.00 H new ATOM 0 HD21 ASN A 53 105.481 11.172 1.201 1.00 0.00 H new ATOM 0 HD22 ASN A 53 104.469 12.565 0.806 1.00 0.00 H new ATOM 868 N ASP A 54 105.003 10.937 5.888 1.00 0.00 N ATOM 869 CA ASP A 54 105.042 11.962 6.922 1.00 0.00 C ATOM 870 C ASP A 54 106.478 12.399 7.205 1.00 0.00 C ATOM 871 O ASP A 54 106.764 13.593 7.298 1.00 0.00 O ATOM 872 CB ASP A 54 104.388 11.445 8.206 1.00 0.00 C ATOM 873 CG ASP A 54 102.969 11.952 8.375 1.00 0.00 C ATOM 874 OD1 ASP A 54 102.120 11.638 7.513 1.00 0.00 O ATOM 875 OD2 ASP A 54 102.706 12.661 9.368 1.00 0.00 O ATOM 0 H ASP A 54 104.631 10.038 6.195 1.00 0.00 H new ATOM 0 HA ASP A 54 104.485 12.827 6.562 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.383 10.355 8.195 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.986 11.752 9.064 1.00 0.00 H new ATOM 880 N ALA A 55 107.375 11.428 7.356 1.00 0.00 N ATOM 881 CA ALA A 55 108.777 11.717 7.645 1.00 0.00 C ATOM 882 C ALA A 55 109.581 12.021 6.380 1.00 0.00 C ATOM 883 O ALA A 55 110.540 12.792 6.421 1.00 0.00 O ATOM 884 CB ALA A 55 109.405 10.554 8.399 1.00 0.00 C ATOM 0 H ALA A 55 107.156 10.434 7.283 1.00 0.00 H new ATOM 0 HA ALA A 55 108.802 12.612 8.266 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.450 10.779 8.610 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.871 10.398 9.336 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.344 9.651 7.792 1.00 0.00 H new