USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 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 :FLIP amide:sc= -0.0715 F(o=-1.2,f=-0.22) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -0.151 F(o=-2,f=-0.22) USER MOD Set 2.1: A 22 ASN :FLIP amide:sc= -2.6! C(o=-11!,f=-9.8!) USER MOD Set 2.2: A 53 ASN : amide:sc= -7.18! C(o=-9.8!,f=-14!) USER MOD Single : A 11 GLN : amide:sc= -0.861 X(o=-0.86,f=-0.61) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 19 HIS : no HD1:sc= -0.359 X(o=-0.36,f=-0.49) USER MOD Single : A 24 ASN : amide:sc= -0.022 X(o=-0.022,f=-0.0041) USER MOD Single : A 27 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.13) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -6.27 K(o=-6.3,f=-14!) USER MOD Single : A 42 SER OG : rot -79:sc= 0.321 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 142:sc= -1.31 (180deg=-3.23!) USER MOD Single : A 51 LYS NZ :NH3+ -142:sc= 1.62 (180deg=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.962 1.660 1.551 1.00 0.00 N ATOM 182 CA GLN A 11 89.138 2.506 0.373 1.00 0.00 C ATOM 183 C GLN A 11 89.984 3.731 0.675 1.00 0.00 C ATOM 184 O GLN A 11 90.878 4.078 -0.105 1.00 0.00 O ATOM 185 CB GLN A 11 87.781 2.953 -0.166 1.00 0.00 C ATOM 186 CG GLN A 11 87.867 3.713 -1.480 1.00 0.00 C ATOM 187 CD GLN A 11 87.998 5.210 -1.278 1.00 0.00 C ATOM 188 OE1 GLN A 11 88.909 5.843 -1.811 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.084 5.785 -0.505 1.00 0.00 N ATOM 0 HA GLN A 11 89.657 1.909 -0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.148 2.077 -0.304 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.294 3.584 0.578 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.722 3.350 -2.050 1.00 0.00 H new ATOM 0 HG3 GLN A 11 86.977 3.506 -2.074 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.346 5.222 -0.083 1.00 0.00 H new ATOM 0 HE22 GLN A 11 87.120 6.790 -0.333 1.00 0.00 H new ATOM 198 N ASN A 12 89.725 4.375 1.809 1.00 0.00 N ATOM 199 CA ASN A 12 90.481 5.563 2.178 1.00 0.00 C ATOM 200 C ASN A 12 91.963 5.264 2.074 1.00 0.00 C ATOM 201 O ASN A 12 92.749 6.104 1.635 1.00 0.00 O ATOM 202 CB ASN A 12 90.128 6.002 3.600 1.00 0.00 C ATOM 203 CG ASN A 12 90.640 7.393 3.919 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.375 8.348 3.188 1.00 0.00 O ATOM 205 ND2 ASN A 12 91.378 7.515 5.016 1.00 0.00 N ATOM 0 H ASN A 12 89.007 4.098 2.479 1.00 0.00 H new ATOM 0 HA ASN A 12 90.226 6.376 1.498 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.046 5.978 3.727 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.548 5.291 4.312 1.00 0.00 H new ATOM 0 HD21 ASN A 12 91.750 8.427 5.282 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.573 6.697 5.593 1.00 0.00 H new ATOM 212 N ALA A 13 92.341 4.054 2.462 1.00 0.00 N ATOM 213 CA ALA A 13 93.730 3.653 2.388 1.00 0.00 C ATOM 214 C ALA A 13 94.265 3.851 0.973 1.00 0.00 C ATOM 215 O ALA A 13 95.320 4.451 0.785 1.00 0.00 O ATOM 216 CB ALA A 13 93.887 2.204 2.820 1.00 0.00 C ATOM 0 H ALA A 13 91.708 3.342 2.827 1.00 0.00 H new ATOM 0 HA ALA A 13 94.309 4.279 3.067 1.00 0.00 H new ATOM 0 HB1 ALA A 13 94.937 1.918 2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.539 2.091 3.847 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.297 1.563 2.165 1.00 0.00 H new ATOM 222 N PHE A 14 93.555 3.316 -0.022 1.00 0.00 N ATOM 223 CA PHE A 14 93.992 3.403 -1.413 1.00 0.00 C ATOM 224 C PHE A 14 94.240 4.832 -1.854 1.00 0.00 C ATOM 225 O PHE A 14 95.320 5.163 -2.331 1.00 0.00 O ATOM 226 CB PHE A 14 92.912 2.795 -2.307 1.00 0.00 C ATOM 227 CG PHE A 14 93.241 2.805 -3.775 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.150 1.903 -4.307 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.635 3.719 -4.623 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.447 1.915 -5.658 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.930 3.735 -5.973 1.00 0.00 C ATOM 232 CZ PHE A 14 93.837 2.832 -6.491 1.00 0.00 C ATOM 0 H PHE A 14 92.675 2.818 0.112 1.00 0.00 H new ATOM 0 HA PHE A 14 94.934 2.861 -1.498 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.735 1.766 -1.994 1.00 0.00 H new ATOM 0 HB3 PHE A 14 91.981 3.340 -2.152 1.00 0.00 H new ATOM 0 HD1 PHE A 14 94.631 1.184 -3.660 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.924 4.427 -4.224 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.156 1.207 -6.061 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.451 4.453 -6.622 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.069 2.843 -7.546 1.00 0.00 H new ATOM 242 N TRP A 15 93.230 5.666 -1.719 1.00 0.00 N ATOM 243 CA TRP A 15 93.345 7.060 -2.135 1.00 0.00 C ATOM 244 C TRP A 15 94.537 7.753 -1.480 1.00 0.00 C ATOM 245 O TRP A 15 95.248 8.514 -2.137 1.00 0.00 O ATOM 246 CB TRP A 15 92.063 7.822 -1.830 1.00 0.00 C ATOM 247 CG TRP A 15 91.319 8.232 -3.063 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.150 7.497 -4.201 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.650 9.477 -3.284 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.412 8.208 -5.116 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.093 9.428 -4.576 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.466 10.628 -2.514 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.364 10.486 -5.113 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.743 11.679 -3.048 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.200 11.601 -4.337 1.00 0.00 C ATOM 0 H TRP A 15 92.323 5.411 -1.328 1.00 0.00 H new ATOM 0 HA TRP A 15 93.510 7.061 -3.212 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.416 7.200 -1.212 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.305 8.710 -1.246 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.540 6.502 -4.359 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.145 7.882 -6.045 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.881 10.696 -1.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.943 10.429 -6.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.595 12.574 -2.462 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.640 12.438 -4.726 1.00 0.00 H new ATOM 266 N GLU A 16 94.770 7.487 -0.197 1.00 0.00 N ATOM 267 CA GLU A 16 95.903 8.107 0.483 1.00 0.00 C ATOM 268 C GLU A 16 97.194 7.562 -0.114 1.00 0.00 C ATOM 269 O GLU A 16 98.072 8.317 -0.530 1.00 0.00 O ATOM 270 CB GLU A 16 95.851 7.826 1.987 1.00 0.00 C ATOM 271 CG GLU A 16 95.708 9.080 2.835 1.00 0.00 C ATOM 272 CD GLU A 16 94.591 8.975 3.857 1.00 0.00 C ATOM 273 OE1 GLU A 16 94.840 8.432 4.954 1.00 0.00 O ATOM 274 OE2 GLU A 16 93.469 9.436 3.561 1.00 0.00 O ATOM 0 H GLU A 16 94.206 6.863 0.380 1.00 0.00 H new ATOM 0 HA GLU A 16 95.861 9.187 0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.014 7.159 2.195 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.759 7.300 2.282 1.00 0.00 H new ATOM 0 HG2 GLU A 16 96.649 9.274 3.350 1.00 0.00 H new ATOM 0 HG3 GLU A 16 95.520 9.934 2.184 1.00 0.00 H new ATOM 281 N ILE A 17 97.292 6.239 -0.159 1.00 0.00 N ATOM 282 CA ILE A 17 98.472 5.587 -0.717 1.00 0.00 C ATOM 283 C ILE A 17 98.768 6.160 -2.102 1.00 0.00 C ATOM 284 O ILE A 17 99.881 6.591 -2.380 1.00 0.00 O ATOM 285 CB ILE A 17 98.298 4.050 -0.826 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.100 3.406 0.553 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.496 3.423 -1.525 1.00 0.00 C ATOM 288 CD1 ILE A 17 98.847 4.089 1.678 1.00 0.00 C ATOM 0 H ILE A 17 96.574 5.599 0.182 1.00 0.00 H new ATOM 0 HA ILE A 17 99.303 5.780 -0.038 1.00 0.00 H new ATOM 0 HB ILE A 17 97.402 3.864 -1.419 1.00 0.00 H new ATOM 0 HG12 ILE A 17 97.036 3.404 0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 17 98.418 2.365 0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.355 2.344 -1.592 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.591 3.839 -2.528 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.401 3.636 -0.957 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.650 3.568 2.615 1.00 0.00 H new ATOM 0 HD12 ILE A 17 99.917 4.068 1.470 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.513 5.123 1.761 1.00 0.00 H new ATOM 300 N LEU A 18 97.760 6.131 -2.965 1.00 0.00 N ATOM 301 CA LEU A 18 97.877 6.617 -4.337 1.00 0.00 C ATOM 302 C LEU A 18 98.349 8.064 -4.429 1.00 0.00 C ATOM 303 O LEU A 18 99.179 8.397 -5.273 1.00 0.00 O ATOM 304 CB LEU A 18 96.528 6.479 -5.043 1.00 0.00 C ATOM 305 CG LEU A 18 96.368 5.199 -5.857 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.419 5.135 -6.955 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.464 3.986 -4.948 1.00 0.00 C ATOM 0 H LEU A 18 96.835 5.769 -2.734 1.00 0.00 H new ATOM 0 HA LEU A 18 98.637 6.005 -4.823 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.735 6.521 -4.296 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.389 7.335 -5.704 1.00 0.00 H new ATOM 0 HG LEU A 18 95.384 5.201 -6.327 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.292 4.216 -7.527 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.306 5.993 -7.617 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.413 5.150 -6.508 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.348 3.078 -5.540 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.436 3.977 -4.455 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.676 4.032 -4.196 1.00 0.00 H new ATOM 319 N HIS A 19 97.804 8.928 -3.592 1.00 0.00 N ATOM 320 CA HIS A 19 98.175 10.334 -3.626 1.00 0.00 C ATOM 321 C HIS A 19 99.548 10.556 -2.995 1.00 0.00 C ATOM 322 O HIS A 19 100.443 11.126 -3.618 1.00 0.00 O ATOM 323 CB HIS A 19 97.115 11.176 -2.906 1.00 0.00 C ATOM 324 CG HIS A 19 96.203 11.917 -3.835 1.00 0.00 C ATOM 325 ND1 HIS A 19 96.624 12.452 -5.034 1.00 0.00 N ATOM 326 CD2 HIS A 19 94.883 12.212 -3.738 1.00 0.00 C ATOM 327 CE1 HIS A 19 95.606 13.043 -5.633 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.538 12.911 -4.868 1.00 0.00 N ATOM 0 H HIS A 19 97.109 8.686 -2.886 1.00 0.00 H new ATOM 0 HA HIS A 19 98.230 10.647 -4.669 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.518 10.525 -2.268 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.614 11.892 -2.253 1.00 0.00 H new ATOM 0 HD2 HIS A 19 94.226 11.946 -2.923 1.00 0.00 H new ATOM 0 HE1 HIS A 19 95.641 13.548 -6.587 1.00 0.00 H new ATOM 0 HE2 HIS A 19 93.608 13.270 -5.082 1.00 0.00 H new ATOM 337 N LEU A 20 99.684 10.112 -1.743 1.00 0.00 N ATOM 338 CA LEU A 20 100.919 10.252 -0.955 1.00 0.00 C ATOM 339 C LEU A 20 101.890 11.309 -1.511 1.00 0.00 C ATOM 340 O LEU A 20 103.097 11.052 -1.685 1.00 0.00 O ATOM 341 CB LEU A 20 101.617 8.901 -0.797 1.00 0.00 C ATOM 342 CG LEU A 20 101.203 8.112 0.448 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.988 6.815 0.551 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.388 8.953 1.702 1.00 0.00 C ATOM 0 H LEU A 20 98.934 9.639 -1.239 1.00 0.00 H new ATOM 0 HA LEU A 20 100.612 10.613 0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.412 8.295 -1.680 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.694 9.065 -0.766 1.00 0.00 H new ATOM 0 HG LEU A 20 100.146 7.862 0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.677 6.271 1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.798 6.204 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 20 103.053 7.038 0.615 1.00 0.00 H new ATOM 0 HD21 LEU A 20 101.088 8.374 2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.436 9.238 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.773 9.850 1.632 1.00 0.00 H new ATOM 356 N PRO A 21 101.406 12.547 -1.728 1.00 0.00 N ATOM 357 CA PRO A 21 102.260 13.622 -2.205 1.00 0.00 C ATOM 358 C PRO A 21 103.317 13.902 -1.169 1.00 0.00 C ATOM 359 O PRO A 21 103.074 14.649 -0.224 1.00 0.00 O ATOM 360 CB PRO A 21 101.314 14.824 -2.365 1.00 0.00 C ATOM 361 CG PRO A 21 99.937 14.255 -2.299 1.00 0.00 C ATOM 362 CD PRO A 21 100.040 13.020 -1.451 1.00 0.00 C ATOM 0 HA PRO A 21 102.773 13.389 -3.138 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.474 15.558 -1.575 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.483 15.334 -3.313 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.240 14.970 -1.863 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.566 14.014 -3.295 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.896 13.242 -0.394 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.291 12.277 -1.726 1.00 0.00 H new ATOM 370 N ASN A 22 104.489 13.292 -1.338 1.00 0.00 N ATOM 371 CA ASN A 22 105.615 13.446 -0.414 1.00 0.00 C ATOM 372 C ASN A 22 106.377 12.133 -0.433 1.00 0.00 C ATOM 373 O ASN A 22 107.564 12.087 -0.743 1.00 0.00 O ATOM 374 CB ASN A 22 105.173 13.785 1.010 1.00 0.00 C ATOM 375 CG ASN A 22 105.091 15.284 1.256 1.00 0.00 C ATOM 376 OD1 ASN A 22 106.022 16.040 0.680 1.00 0.00 O flip ATOM 377 ND2 ASN A 22 104.197 15.757 1.957 1.00 0.00 N flip ATOM 0 H ASN A 22 104.687 12.673 -2.124 1.00 0.00 H new ATOM 0 HA ASN A 22 106.236 14.282 -0.736 1.00 0.00 H new ATOM 0 HB2 ASN A 22 104.199 13.335 1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.873 13.342 1.719 1.00 0.00 H new ATOM 0 HD21 ASN A 22 103.502 15.142 2.381 1.00 0.00 H new ATOM 0 HD22 ASN A 22 104.151 16.764 2.114 1.00 0.00 H new ATOM 384 N LEU A 23 105.639 11.052 -0.195 1.00 0.00 N ATOM 385 CA LEU A 23 106.227 9.721 -0.289 1.00 0.00 C ATOM 386 C LEU A 23 106.554 9.560 -1.754 1.00 0.00 C ATOM 387 O LEU A 23 105.922 10.245 -2.562 1.00 0.00 O ATOM 388 CB LEU A 23 105.257 8.633 0.170 1.00 0.00 C ATOM 389 CG LEU A 23 105.757 7.199 -0.023 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.996 6.538 1.322 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.765 6.391 -0.847 1.00 0.00 C ATOM 0 H LEU A 23 104.651 11.070 0.060 1.00 0.00 H new ATOM 0 HA LEU A 23 107.101 9.621 0.355 1.00 0.00 H new ATOM 0 HB2 LEU A 23 105.036 8.786 1.226 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.319 8.751 -0.372 1.00 0.00 H new ATOM 0 HG LEU A 23 106.702 7.233 -0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.351 5.519 1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.744 7.103 1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 23 105.064 6.516 1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.139 5.375 -0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.804 6.363 -0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.641 6.856 -1.825 1.00 0.00 H new ATOM 403 N ASN A 24 107.493 8.721 -2.184 1.00 0.00 N ATOM 404 CA ASN A 24 107.737 8.648 -3.615 1.00 0.00 C ATOM 405 C ASN A 24 106.638 7.851 -4.291 1.00 0.00 C ATOM 406 O ASN A 24 106.254 6.782 -3.816 1.00 0.00 O ATOM 407 CB ASN A 24 109.100 8.006 -3.884 1.00 0.00 C ATOM 408 CG ASN A 24 110.149 9.024 -4.285 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.326 10.044 -3.619 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.850 8.752 -5.379 1.00 0.00 N ATOM 0 H ASN A 24 108.067 8.115 -1.598 1.00 0.00 H new ATOM 0 HA ASN A 24 107.739 9.658 -4.025 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.433 7.478 -2.990 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.999 7.262 -4.674 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.569 9.401 -5.698 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.669 7.894 -5.900 1.00 0.00 H new ATOM 417 N GLU A 25 106.120 8.378 -5.391 1.00 0.00 N ATOM 418 CA GLU A 25 105.047 7.722 -6.117 1.00 0.00 C ATOM 419 C GLU A 25 105.414 6.282 -6.471 1.00 0.00 C ATOM 420 O GLU A 25 104.533 5.448 -6.675 1.00 0.00 O ATOM 421 CB GLU A 25 104.725 8.525 -7.374 1.00 0.00 C ATOM 422 CG GLU A 25 103.766 7.827 -8.327 1.00 0.00 C ATOM 423 CD GLU A 25 104.469 7.249 -9.541 1.00 0.00 C ATOM 424 OE1 GLU A 25 105.034 8.034 -10.331 1.00 0.00 O ATOM 425 OE2 GLU A 25 104.456 6.010 -9.701 1.00 0.00 O ATOM 0 H GLU A 25 106.428 9.260 -5.800 1.00 0.00 H new ATOM 0 HA GLU A 25 104.164 7.681 -5.479 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.296 9.483 -7.080 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.654 8.740 -7.903 1.00 0.00 H new ATOM 0 HG2 GLU A 25 103.249 7.028 -7.796 1.00 0.00 H new ATOM 0 HG3 GLU A 25 103.005 8.535 -8.655 1.00 0.00 H new ATOM 432 N GLU A 26 106.709 5.978 -6.511 1.00 0.00 N ATOM 433 CA GLU A 26 107.142 4.617 -6.801 1.00 0.00 C ATOM 434 C GLU A 26 106.873 3.742 -5.580 1.00 0.00 C ATOM 435 O GLU A 26 106.466 2.576 -5.694 1.00 0.00 O ATOM 436 CB GLU A 26 108.628 4.578 -7.182 1.00 0.00 C ATOM 437 CG GLU A 26 109.568 4.998 -6.062 1.00 0.00 C ATOM 438 CD GLU A 26 110.590 3.928 -5.722 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.215 2.938 -5.058 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.765 4.081 -6.117 1.00 0.00 O ATOM 0 H GLU A 26 107.464 6.644 -6.349 1.00 0.00 H new ATOM 0 HA GLU A 26 106.580 4.236 -7.654 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.885 3.567 -7.497 1.00 0.00 H new ATOM 0 HB3 GLU A 26 108.789 5.230 -8.041 1.00 0.00 H new ATOM 0 HG2 GLU A 26 110.087 5.911 -6.352 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.984 5.233 -5.172 1.00 0.00 H new ATOM 447 N GLN A 27 107.044 4.343 -4.403 1.00 0.00 N ATOM 448 CA GLN A 27 106.774 3.659 -3.152 1.00 0.00 C ATOM 449 C GLN A 27 105.272 3.489 -3.014 1.00 0.00 C ATOM 450 O GLN A 27 104.789 2.486 -2.489 1.00 0.00 O ATOM 451 CB GLN A 27 107.340 4.446 -1.967 1.00 0.00 C ATOM 452 CG GLN A 27 108.752 4.035 -1.580 1.00 0.00 C ATOM 453 CD GLN A 27 108.808 2.672 -0.916 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.452 1.750 -1.419 1.00 0.00 O ATOM 455 NE2 GLN A 27 108.136 2.537 0.221 1.00 0.00 N ATOM 0 H GLN A 27 107.369 5.304 -4.296 1.00 0.00 H new ATOM 0 HA GLN A 27 107.259 2.683 -3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.334 5.508 -2.211 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.684 4.313 -1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.380 4.026 -2.471 1.00 0.00 H new ATOM 0 HG3 GLN A 27 109.170 4.781 -0.904 1.00 0.00 H new ATOM 0 HE21 GLN A 27 107.616 3.327 0.603 1.00 0.00 H new ATOM 0 HE22 GLN A 27 108.140 1.643 0.713 1.00 0.00 H new ATOM 464 N ARG A 28 104.535 4.469 -3.539 1.00 0.00 N ATOM 465 CA ARG A 28 103.083 4.420 -3.528 1.00 0.00 C ATOM 466 C ARG A 28 102.639 3.158 -4.247 1.00 0.00 C ATOM 467 O ARG A 28 101.942 2.317 -3.681 1.00 0.00 O ATOM 468 CB ARG A 28 102.492 5.646 -4.234 1.00 0.00 C ATOM 469 CG ARG A 28 102.468 6.908 -3.386 1.00 0.00 C ATOM 470 CD ARG A 28 101.506 7.946 -3.959 1.00 0.00 C ATOM 471 NE ARG A 28 102.199 9.139 -4.449 1.00 0.00 N ATOM 472 CZ ARG A 28 102.075 9.623 -5.685 1.00 0.00 C ATOM 473 NH1 ARG A 28 101.331 8.995 -6.588 1.00 0.00 N ATOM 474 NH2 ARG A 28 102.706 10.741 -6.022 1.00 0.00 N ATOM 0 H ARG A 28 104.925 5.304 -3.976 1.00 0.00 H new ATOM 0 HA ARG A 28 102.731 4.417 -2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.068 5.842 -5.139 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.474 5.414 -4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.171 6.658 -2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.471 7.331 -3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.937 7.499 -4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 28 100.789 8.236 -3.191 1.00 0.00 H new ATOM 0 HE ARG A 28 102.816 9.631 -3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 28 100.847 8.133 -6.339 1.00 0.00 H new ATOM 0 HH12 ARG A 28 101.244 9.375 -7.530 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.284 11.227 -5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 28 102.613 11.114 -6.967 1.00 0.00 H new ATOM 488 N ASN A 29 103.071 3.034 -5.505 1.00 0.00 N ATOM 489 CA ASN A 29 102.743 1.879 -6.330 1.00 0.00 C ATOM 490 C ASN A 29 103.029 0.580 -5.588 1.00 0.00 C ATOM 491 O ASN A 29 102.182 -0.313 -5.539 1.00 0.00 O ATOM 492 CB ASN A 29 103.545 1.923 -7.635 1.00 0.00 C ATOM 493 CG ASN A 29 103.358 0.672 -8.474 1.00 0.00 C ATOM 494 OD1 ASN A 29 104.402 -0.143 -8.564 1.00 0.00 O flip ATOM 495 ND2 ASN A 29 102.286 0.440 -9.032 1.00 0.00 N flip ATOM 0 H ASN A 29 103.653 3.728 -5.973 1.00 0.00 H new ATOM 0 HA ASN A 29 101.678 1.915 -6.560 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.241 2.794 -8.215 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.603 2.047 -7.404 1.00 0.00 H new ATOM 0 HD21 ASN A 29 101.509 1.094 -8.936 1.00 0.00 H new ATOM 0 HD22 ASN A 29 102.174 -0.406 -9.590 1.00 0.00 H new ATOM 502 N GLY A 30 104.217 0.480 -4.993 1.00 0.00 N ATOM 503 CA GLY A 30 104.549 -0.722 -4.249 1.00 0.00 C ATOM 504 C GLY A 30 103.572 -0.957 -3.112 1.00 0.00 C ATOM 505 O GLY A 30 103.182 -2.094 -2.829 1.00 0.00 O ATOM 0 H GLY A 30 104.943 1.196 -5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.542 -1.581 -4.920 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.560 -0.637 -3.850 1.00 0.00 H new ATOM 509 N PHE A 31 103.170 0.135 -2.469 1.00 0.00 N ATOM 510 CA PHE A 31 102.226 0.079 -1.362 1.00 0.00 C ATOM 511 C PHE A 31 100.858 -0.402 -1.840 1.00 0.00 C ATOM 512 O PHE A 31 100.170 -1.151 -1.143 1.00 0.00 O ATOM 513 CB PHE A 31 102.103 1.462 -0.713 1.00 0.00 C ATOM 514 CG PHE A 31 102.886 1.598 0.560 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.424 1.025 1.729 1.00 0.00 C ATOM 516 CD2 PHE A 31 104.086 2.293 0.586 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.140 1.138 2.904 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.808 2.411 1.758 1.00 0.00 C ATOM 519 CZ PHE A 31 104.335 1.832 2.919 1.00 0.00 C ATOM 0 H PHE A 31 103.488 1.076 -2.700 1.00 0.00 H new ATOM 0 HA PHE A 31 102.598 -0.632 -0.624 1.00 0.00 H new ATOM 0 HB2 PHE A 31 102.442 2.218 -1.421 1.00 0.00 H new ATOM 0 HB3 PHE A 31 101.052 1.666 -0.507 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.491 0.482 1.724 1.00 0.00 H new ATOM 0 HD2 PHE A 31 104.460 2.747 -0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 31 102.767 0.685 3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.741 2.955 1.766 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.898 1.921 3.837 1.00 0.00 H new ATOM 529 N ILE A 32 100.470 0.031 -3.036 1.00 0.00 N ATOM 530 CA ILE A 32 99.182 -0.358 -3.608 1.00 0.00 C ATOM 531 C ILE A 32 99.155 -1.849 -3.912 1.00 0.00 C ATOM 532 O ILE A 32 98.137 -2.514 -3.724 1.00 0.00 O ATOM 533 CB ILE A 32 98.850 0.406 -4.913 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.538 1.775 -4.945 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.343 0.553 -5.058 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.096 2.664 -6.089 1.00 0.00 C ATOM 0 H ILE A 32 101.026 0.649 -3.627 1.00 0.00 H new ATOM 0 HA ILE A 32 98.434 -0.104 -2.857 1.00 0.00 H new ATOM 0 HB ILE A 32 99.230 -0.170 -5.757 1.00 0.00 H new ATOM 0 HG12 ILE A 32 99.344 2.289 -4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.616 1.626 -5.010 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.117 1.091 -5.978 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.883 -0.434 -5.093 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.948 1.108 -4.207 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.630 3.613 -6.039 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.316 2.173 -7.037 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.024 2.846 -6.015 1.00 0.00 H new ATOM 548 N GLN A 33 100.282 -2.365 -4.384 1.00 0.00 N ATOM 549 CA GLN A 33 100.386 -3.778 -4.720 1.00 0.00 C ATOM 550 C GLN A 33 100.255 -4.647 -3.473 1.00 0.00 C ATOM 551 O GLN A 33 99.463 -5.601 -3.445 1.00 0.00 O ATOM 552 CB GLN A 33 101.719 -4.057 -5.414 1.00 0.00 C ATOM 553 CG GLN A 33 101.838 -3.405 -6.781 1.00 0.00 C ATOM 554 CD GLN A 33 103.237 -3.506 -7.356 1.00 0.00 C ATOM 555 OE1 GLN A 33 104.026 -2.452 -7.181 1.00 0.00 O flip ATOM 556 NE2 GLN A 33 103.604 -4.519 -7.950 1.00 0.00 N flip ATOM 0 H GLN A 33 101.135 -1.828 -4.542 1.00 0.00 H new ATOM 0 HA GLN A 33 99.570 -4.027 -5.398 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.531 -3.703 -4.779 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.845 -5.134 -5.522 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.133 -3.875 -7.466 1.00 0.00 H new ATOM 0 HG3 GLN A 33 101.556 -2.355 -6.704 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.964 -5.305 -8.061 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.548 -4.573 -8.331 1.00 0.00 H new ATOM 565 N SER A 34 101.026 -4.313 -2.436 1.00 0.00 N ATOM 566 CA SER A 34 100.992 -5.063 -1.187 1.00 0.00 C ATOM 567 C SER A 34 99.601 -5.036 -0.569 1.00 0.00 C ATOM 568 O SER A 34 99.123 -6.045 -0.050 1.00 0.00 O ATOM 569 CB SER A 34 102.010 -4.488 -0.198 1.00 0.00 C ATOM 570 OG SER A 34 102.240 -5.384 0.876 1.00 0.00 O ATOM 0 H SER A 34 101.679 -3.529 -2.440 1.00 0.00 H new ATOM 0 HA SER A 34 101.249 -6.099 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.949 -4.285 -0.714 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.647 -3.536 0.190 1.00 0.00 H new ATOM 0 HG SER A 34 102.895 -4.994 1.493 1.00 0.00 H new ATOM 576 N LEU A 35 98.947 -3.883 -0.642 1.00 0.00 N ATOM 577 CA LEU A 35 97.602 -3.738 -0.107 1.00 0.00 C ATOM 578 C LEU A 35 96.583 -4.412 -1.013 1.00 0.00 C ATOM 579 O LEU A 35 95.621 -5.017 -0.545 1.00 0.00 O ATOM 580 CB LEU A 35 97.241 -2.263 0.049 1.00 0.00 C ATOM 581 CG LEU A 35 95.789 -1.990 0.457 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.351 -2.935 1.568 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.621 -0.541 0.890 1.00 0.00 C ATOM 0 H LEU A 35 99.327 -3.037 -1.066 1.00 0.00 H new ATOM 0 HA LEU A 35 97.581 -4.219 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.901 -1.820 0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.439 -1.754 -0.895 1.00 0.00 H new ATOM 0 HG LEU A 35 95.152 -2.168 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.317 -2.722 1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.430 -3.965 1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.992 -2.795 2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.584 -0.365 1.176 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.272 -0.338 1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.887 0.119 0.064 1.00 0.00 H new ATOM 595 N LYS A 36 96.784 -4.280 -2.320 1.00 0.00 N ATOM 596 CA LYS A 36 95.858 -4.856 -3.282 1.00 0.00 C ATOM 597 C LYS A 36 95.652 -6.344 -3.035 1.00 0.00 C ATOM 598 O LYS A 36 94.522 -6.789 -2.834 1.00 0.00 O ATOM 599 CB LYS A 36 96.365 -4.635 -4.708 1.00 0.00 C ATOM 600 CG LYS A 36 95.367 -5.050 -5.776 1.00 0.00 C ATOM 601 CD LYS A 36 96.066 -5.559 -7.027 1.00 0.00 C ATOM 602 CE LYS A 36 96.541 -6.993 -6.857 1.00 0.00 C ATOM 603 NZ LYS A 36 96.053 -7.873 -7.955 1.00 0.00 N ATOM 0 H LYS A 36 97.574 -3.783 -2.733 1.00 0.00 H new ATOM 0 HA LYS A 36 94.899 -4.353 -3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.609 -3.581 -4.839 1.00 0.00 H new ATOM 0 HB3 LYS A 36 97.289 -5.196 -4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 36 94.713 -5.828 -5.382 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.733 -4.201 -6.032 1.00 0.00 H new ATOM 0 HD2 LYS A 36 95.384 -5.499 -7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 36 96.917 -4.918 -7.256 1.00 0.00 H new ATOM 0 HE2 LYS A 36 97.631 -7.014 -6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 36 96.192 -7.380 -5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 96.398 -8.842 -7.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 95.013 -7.873 -7.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 96.406 -7.519 -8.867 1.00 0.00 H new ATOM 617 N ASP A 37 96.728 -7.124 -3.091 1.00 0.00 N ATOM 618 CA ASP A 37 96.620 -8.573 -2.914 1.00 0.00 C ATOM 619 C ASP A 37 96.075 -8.983 -1.543 1.00 0.00 C ATOM 620 O ASP A 37 95.568 -10.094 -1.393 1.00 0.00 O ATOM 621 CB ASP A 37 97.987 -9.227 -3.144 1.00 0.00 C ATOM 622 CG ASP A 37 98.063 -9.961 -4.470 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.452 -11.043 -4.585 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.736 -9.453 -5.392 1.00 0.00 O ATOM 0 H ASP A 37 97.676 -6.784 -3.256 1.00 0.00 H new ATOM 0 HA ASP A 37 95.899 -8.923 -3.653 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.763 -8.462 -3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.193 -9.926 -2.333 1.00 0.00 H new ATOM 629 N ASP A 38 96.190 -8.116 -0.539 1.00 0.00 N ATOM 630 CA ASP A 38 95.710 -8.465 0.798 1.00 0.00 C ATOM 631 C ASP A 38 94.939 -7.321 1.459 1.00 0.00 C ATOM 632 O ASP A 38 95.424 -6.192 1.529 1.00 0.00 O ATOM 633 CB ASP A 38 96.890 -8.870 1.681 1.00 0.00 C ATOM 634 CG ASP A 38 96.672 -10.208 2.360 1.00 0.00 C ATOM 635 OD1 ASP A 38 95.683 -10.340 3.110 1.00 0.00 O ATOM 636 OD2 ASP A 38 97.491 -11.126 2.139 1.00 0.00 O ATOM 0 H ASP A 38 96.602 -7.186 -0.621 1.00 0.00 H new ATOM 0 HA ASP A 38 95.019 -9.301 0.687 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.795 -8.917 1.075 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.053 -8.104 2.439 1.00 0.00 H new ATOM 641 N PRO A 39 93.724 -7.606 1.969 1.00 0.00 N ATOM 642 CA PRO A 39 92.891 -6.606 2.634 1.00 0.00 C ATOM 643 C PRO A 39 93.265 -6.412 4.098 1.00 0.00 C ATOM 644 O PRO A 39 93.241 -5.295 4.608 1.00 0.00 O ATOM 645 CB PRO A 39 91.497 -7.197 2.514 1.00 0.00 C ATOM 646 CG PRO A 39 91.708 -8.673 2.546 1.00 0.00 C ATOM 647 CD PRO A 39 93.068 -8.928 1.943 1.00 0.00 C ATOM 0 HA PRO A 39 92.998 -5.617 2.188 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.857 -6.871 3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.013 -6.886 1.588 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.661 -9.049 3.568 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.931 -9.188 1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.629 -9.663 2.520 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.988 -9.314 0.927 1.00 0.00 H new ATOM 655 N SER A 40 93.630 -7.498 4.769 1.00 0.00 N ATOM 656 CA SER A 40 94.027 -7.419 6.170 1.00 0.00 C ATOM 657 C SER A 40 95.369 -6.697 6.313 1.00 0.00 C ATOM 658 O SER A 40 95.987 -6.719 7.377 1.00 0.00 O ATOM 659 CB SER A 40 94.118 -8.818 6.778 1.00 0.00 C ATOM 660 OG SER A 40 92.898 -9.184 7.398 1.00 0.00 O ATOM 0 H SER A 40 93.659 -8.436 4.370 1.00 0.00 H new ATOM 0 HA SER A 40 93.268 -6.850 6.707 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.366 -9.541 6.000 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.925 -8.848 7.510 1.00 0.00 H new ATOM 0 HG SER A 40 92.981 -10.084 7.778 1.00 0.00 H new ATOM 666 N GLN A 41 95.817 -6.068 5.226 1.00 0.00 N ATOM 667 CA GLN A 41 97.078 -5.350 5.208 1.00 0.00 C ATOM 668 C GLN A 41 96.855 -3.839 5.097 1.00 0.00 C ATOM 669 O GLN A 41 97.771 -3.053 5.328 1.00 0.00 O ATOM 670 CB GLN A 41 97.916 -5.838 4.025 1.00 0.00 C ATOM 671 CG GLN A 41 98.527 -7.221 4.221 1.00 0.00 C ATOM 672 CD GLN A 41 97.628 -8.171 4.991 1.00 0.00 C ATOM 673 OE1 GLN A 41 96.529 -8.503 4.548 1.00 0.00 O ATOM 674 NE2 GLN A 41 98.092 -8.610 6.155 1.00 0.00 N ATOM 0 H GLN A 41 95.313 -6.046 4.339 1.00 0.00 H new ATOM 0 HA GLN A 41 97.602 -5.544 6.144 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.291 -5.852 3.132 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.717 -5.122 3.841 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.750 -7.653 3.246 1.00 0.00 H new ATOM 0 HG3 GLN A 41 99.475 -7.120 4.750 1.00 0.00 H new ATOM 0 HE21 GLN A 41 99.009 -8.309 6.485 1.00 0.00 H new ATOM 0 HE22 GLN A 41 97.531 -9.248 6.720 1.00 0.00 H new ATOM 683 N SER A 42 95.635 -3.442 4.732 1.00 0.00 N ATOM 684 CA SER A 42 95.289 -2.026 4.578 1.00 0.00 C ATOM 685 C SER A 42 95.854 -1.170 5.710 1.00 0.00 C ATOM 686 O SER A 42 96.456 -0.127 5.465 1.00 0.00 O ATOM 687 CB SER A 42 93.769 -1.856 4.517 1.00 0.00 C ATOM 688 OG SER A 42 93.146 -2.447 5.644 1.00 0.00 O ATOM 0 H SER A 42 94.866 -4.083 4.537 1.00 0.00 H new ATOM 0 HA SER A 42 95.737 -1.685 3.645 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.520 -0.796 4.474 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.385 -2.311 3.604 1.00 0.00 H new ATOM 0 HG SER A 42 93.088 -3.417 5.515 1.00 0.00 H new ATOM 694 N ALA A 43 95.658 -1.608 6.948 1.00 0.00 N ATOM 695 CA ALA A 43 96.154 -0.865 8.100 1.00 0.00 C ATOM 696 C ALA A 43 97.679 -0.830 8.109 1.00 0.00 C ATOM 697 O ALA A 43 98.287 0.171 8.489 1.00 0.00 O ATOM 698 CB ALA A 43 95.629 -1.478 9.389 1.00 0.00 C ATOM 0 H ALA A 43 95.162 -2.469 7.179 1.00 0.00 H new ATOM 0 HA ALA A 43 95.792 0.160 8.027 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.007 -0.913 10.241 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.539 -1.448 9.389 1.00 0.00 H new ATOM 0 HB3 ALA A 43 95.963 -2.513 9.462 1.00 0.00 H new ATOM 704 N ASN A 44 98.286 -1.933 7.688 1.00 0.00 N ATOM 705 CA ASN A 44 99.739 -2.044 7.645 1.00 0.00 C ATOM 706 C ASN A 44 100.335 -1.163 6.549 1.00 0.00 C ATOM 707 O ASN A 44 101.372 -0.532 6.749 1.00 0.00 O ATOM 708 CB ASN A 44 100.151 -3.500 7.423 1.00 0.00 C ATOM 709 CG ASN A 44 101.600 -3.755 7.793 1.00 0.00 C ATOM 710 OD1 ASN A 44 101.949 -3.823 8.971 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.452 -3.896 6.784 1.00 0.00 N ATOM 0 H ASN A 44 97.792 -2.767 7.370 1.00 0.00 H new ATOM 0 HA ASN A 44 100.127 -1.700 8.604 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.508 -4.151 8.015 1.00 0.00 H new ATOM 0 HB3 ASN A 44 99.994 -3.763 6.377 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.440 -4.068 6.971 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.119 -3.832 5.822 1.00 0.00 H new ATOM 718 N LEU A 45 99.673 -1.113 5.395 1.00 0.00 N ATOM 719 CA LEU A 45 100.147 -0.293 4.284 1.00 0.00 C ATOM 720 C LEU A 45 99.813 1.177 4.516 1.00 0.00 C ATOM 721 O LEU A 45 100.674 2.043 4.398 1.00 0.00 O ATOM 722 CB LEU A 45 99.543 -0.765 2.956 1.00 0.00 C ATOM 723 CG LEU A 45 100.174 -2.027 2.356 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.661 -1.837 2.094 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.948 -3.210 3.274 1.00 0.00 C ATOM 0 H LEU A 45 98.813 -1.627 5.206 1.00 0.00 H new ATOM 0 HA LEU A 45 101.230 -0.402 4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.479 -0.948 3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.629 0.044 2.230 1.00 0.00 H new ATOM 0 HG LEU A 45 99.691 -2.221 1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.075 -2.751 1.669 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.805 -1.014 1.394 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.169 -1.610 3.031 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.400 -4.101 2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.403 -3.010 4.244 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.878 -3.372 3.402 1.00 0.00 H new ATOM 737 N LEU A 46 98.553 1.448 4.842 1.00 0.00 N ATOM 738 CA LEU A 46 98.095 2.813 5.088 1.00 0.00 C ATOM 739 C LEU A 46 98.927 3.492 6.173 1.00 0.00 C ATOM 740 O LEU A 46 99.454 4.586 5.969 1.00 0.00 O ATOM 741 CB LEU A 46 96.618 2.812 5.491 1.00 0.00 C ATOM 742 CG LEU A 46 96.056 4.176 5.900 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.033 5.126 4.710 1.00 0.00 C ATOM 744 CD2 LEU A 46 94.662 4.025 6.493 1.00 0.00 C ATOM 0 H LEU A 46 97.828 0.738 4.942 1.00 0.00 H new ATOM 0 HA LEU A 46 98.217 3.376 4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.030 2.429 4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.484 2.118 6.320 1.00 0.00 H new ATOM 0 HG LEU A 46 96.709 4.600 6.663 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.630 6.090 5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 46 97.047 5.261 4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 46 95.406 4.708 3.923 1.00 0.00 H new ATOM 0 HD21 LEU A 46 94.280 5.005 6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 46 93.998 3.577 5.753 1.00 0.00 H new ATOM 0 HD23 LEU A 46 94.709 3.384 7.373 1.00 0.00 H new ATOM 756 N ALA A 47 99.034 2.842 7.326 1.00 0.00 N ATOM 757 CA ALA A 47 99.794 3.389 8.443 1.00 0.00 C ATOM 758 C ALA A 47 101.266 3.557 8.083 1.00 0.00 C ATOM 759 O ALA A 47 101.866 4.598 8.351 1.00 0.00 O ATOM 760 CB ALA A 47 99.649 2.495 9.665 1.00 0.00 C ATOM 0 H ALA A 47 98.604 1.936 7.512 1.00 0.00 H new ATOM 0 HA ALA A 47 99.391 4.375 8.673 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.221 2.914 10.493 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.598 2.431 9.946 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.024 1.498 9.433 1.00 0.00 H new ATOM 766 N GLU A 48 101.844 2.524 7.481 1.00 0.00 N ATOM 767 CA GLU A 48 103.248 2.553 7.090 1.00 0.00 C ATOM 768 C GLU A 48 103.513 3.639 6.050 1.00 0.00 C ATOM 769 O GLU A 48 104.526 4.331 6.109 1.00 0.00 O ATOM 770 CB GLU A 48 103.673 1.190 6.538 1.00 0.00 C ATOM 771 CG GLU A 48 103.890 0.135 7.612 1.00 0.00 C ATOM 772 CD GLU A 48 105.344 0.011 8.025 1.00 0.00 C ATOM 773 OE1 GLU A 48 105.770 0.760 8.929 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.055 -0.835 7.445 1.00 0.00 O ATOM 0 H GLU A 48 101.361 1.655 7.253 1.00 0.00 H new ATOM 0 HA GLU A 48 103.836 2.782 7.979 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.912 0.836 5.843 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.594 1.310 5.968 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.288 0.383 8.486 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.537 -0.829 7.245 1.00 0.00 H new ATOM 781 N ALA A 49 102.600 3.777 5.096 1.00 0.00 N ATOM 782 CA ALA A 49 102.742 4.773 4.041 1.00 0.00 C ATOM 783 C ALA A 49 102.486 6.181 4.564 1.00 0.00 C ATOM 784 O ALA A 49 103.157 7.132 4.162 1.00 0.00 O ATOM 785 CB ALA A 49 101.803 4.457 2.885 1.00 0.00 C ATOM 0 H ALA A 49 101.753 3.212 5.031 1.00 0.00 H new ATOM 0 HA ALA A 49 103.771 4.734 3.682 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.920 5.209 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.043 3.474 2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.773 4.461 3.241 1.00 0.00 H new ATOM 791 N LYS A 50 101.515 6.313 5.461 1.00 0.00 N ATOM 792 CA LYS A 50 101.187 7.615 6.028 1.00 0.00 C ATOM 793 C LYS A 50 102.352 8.150 6.853 1.00 0.00 C ATOM 794 O LYS A 50 102.798 9.280 6.651 1.00 0.00 O ATOM 795 CB LYS A 50 99.922 7.527 6.887 1.00 0.00 C ATOM 796 CG LYS A 50 98.646 7.880 6.133 1.00 0.00 C ATOM 797 CD LYS A 50 98.764 9.220 5.421 1.00 0.00 C ATOM 798 CE LYS A 50 97.543 10.092 5.661 1.00 0.00 C ATOM 799 NZ LYS A 50 97.365 11.108 4.587 1.00 0.00 N ATOM 0 H LYS A 50 100.946 5.541 5.809 1.00 0.00 H new ATOM 0 HA LYS A 50 100.999 8.306 5.206 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.832 6.516 7.283 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.026 8.196 7.741 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.426 7.099 5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 50 97.808 7.911 6.830 1.00 0.00 H new ATOM 0 HD2 LYS A 50 99.657 9.740 5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.888 9.054 4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 50 96.654 9.464 5.717 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.640 10.595 6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.352 11.221 4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.758 12.018 4.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.861 10.795 3.728 1.00 0.00 H new ATOM 813 N LYS A 51 102.849 7.333 7.777 1.00 0.00 N ATOM 814 CA LYS A 51 103.971 7.736 8.616 1.00 0.00 C ATOM 815 C LYS A 51 105.231 7.896 7.772 1.00 0.00 C ATOM 816 O LYS A 51 106.033 8.812 7.988 1.00 0.00 O ATOM 817 CB LYS A 51 104.211 6.713 9.732 1.00 0.00 C ATOM 818 CG LYS A 51 104.466 5.297 9.232 1.00 0.00 C ATOM 819 CD LYS A 51 105.821 4.772 9.688 1.00 0.00 C ATOM 820 CE LYS A 51 106.738 4.488 8.508 1.00 0.00 C ATOM 821 NZ LYS A 51 106.465 3.157 7.899 1.00 0.00 N ATOM 0 H LYS A 51 102.495 6.395 7.962 1.00 0.00 H new ATOM 0 HA LYS A 51 103.727 8.695 9.074 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.064 7.035 10.329 1.00 0.00 H new ATOM 0 HB3 LYS A 51 103.345 6.703 10.394 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.679 4.636 9.595 1.00 0.00 H new ATOM 0 HG3 LYS A 51 104.418 5.282 8.143 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.291 5.501 10.347 1.00 0.00 H new ATOM 0 HD3 LYS A 51 105.682 3.860 10.269 1.00 0.00 H new ATOM 0 HE2 LYS A 51 106.610 5.265 7.754 1.00 0.00 H new ATOM 0 HE3 LYS A 51 107.776 4.530 8.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 107.362 2.716 7.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 105.988 2.548 8.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 105.854 3.275 7.065 1.00 0.00 H new ATOM 835 N LEU A 52 105.389 7.006 6.797 1.00 0.00 N ATOM 836 CA LEU A 52 106.538 7.044 5.909 1.00 0.00 C ATOM 837 C LEU A 52 106.554 8.345 5.125 1.00 0.00 C ATOM 838 O LEU A 52 107.555 9.046 5.099 1.00 0.00 O ATOM 839 CB LEU A 52 106.517 5.852 4.949 1.00 0.00 C ATOM 840 CG LEU A 52 107.699 5.784 3.982 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.018 5.897 4.735 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.647 4.499 3.169 1.00 0.00 C ATOM 0 H LEU A 52 104.732 6.250 6.604 1.00 0.00 H new ATOM 0 HA LEU A 52 107.442 6.985 6.515 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.492 4.933 5.534 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.594 5.886 4.370 1.00 0.00 H new ATOM 0 HG LEU A 52 107.631 6.627 3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.846 5.846 4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.053 6.848 5.267 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.100 5.078 5.450 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.495 4.466 2.486 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.689 3.642 3.841 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.719 4.467 2.598 1.00 0.00 H new ATOM 854 N ASN A 53 105.446 8.645 4.462 1.00 0.00 N ATOM 855 CA ASN A 53 105.338 9.850 3.645 1.00 0.00 C ATOM 856 C ASN A 53 105.804 11.095 4.413 1.00 0.00 C ATOM 857 O ASN A 53 106.699 11.817 3.958 1.00 0.00 O ATOM 858 CB ASN A 53 103.876 10.013 3.176 1.00 0.00 C ATOM 859 CG ASN A 53 103.403 11.462 3.104 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.206 12.390 3.066 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.089 11.662 3.084 1.00 0.00 N ATOM 0 H ASN A 53 104.604 8.069 4.473 1.00 0.00 H new ATOM 0 HA ASN A 53 105.991 9.746 2.778 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.769 9.558 2.192 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.224 9.463 3.855 1.00 0.00 H new ATOM 0 HD21 ASN A 53 101.718 12.611 3.036 1.00 0.00 H new ATOM 0 HD22 ASN A 53 101.451 10.866 3.117 1.00 0.00 H new ATOM 868 N ASP A 54 105.193 11.355 5.561 1.00 0.00 N ATOM 869 CA ASP A 54 105.548 12.528 6.355 1.00 0.00 C ATOM 870 C ASP A 54 107.031 12.547 6.713 1.00 0.00 C ATOM 871 O ASP A 54 107.693 13.577 6.583 1.00 0.00 O ATOM 872 CB ASP A 54 104.689 12.593 7.624 1.00 0.00 C ATOM 873 CG ASP A 54 105.191 11.685 8.732 1.00 0.00 C ATOM 874 OD1 ASP A 54 106.253 11.989 9.315 1.00 0.00 O ATOM 875 OD2 ASP A 54 104.519 10.674 9.020 1.00 0.00 O ATOM 0 H ASP A 54 104.455 10.776 5.962 1.00 0.00 H new ATOM 0 HA ASP A 54 105.349 13.409 5.745 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.666 13.620 7.987 1.00 0.00 H new ATOM 0 HB3 ASP A 54 103.664 12.320 7.375 1.00 0.00 H new ATOM 880 N ALA A 55 107.548 11.419 7.182 1.00 0.00 N ATOM 881 CA ALA A 55 108.949 11.338 7.576 1.00 0.00 C ATOM 882 C ALA A 55 109.899 11.418 6.381 1.00 0.00 C ATOM 883 O ALA A 55 111.000 11.957 6.495 1.00 0.00 O ATOM 884 CB ALA A 55 109.196 10.055 8.353 1.00 0.00 C ATOM 0 H ALA A 55 107.023 10.552 7.299 1.00 0.00 H new ATOM 0 HA ALA A 55 109.157 12.200 8.210 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.245 10.002 8.644 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.571 10.044 9.246 1.00 0.00 H new ATOM 0 HB3 ALA A 55 108.949 9.197 7.727 1.00 0.00 H new