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 Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.138 X(o=0.14,f=-0.36) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.44 F(o=-1.5,f=-0.44) USER MOD Single : A 22 ASN : amide:sc= -1.37! C(o=-1.4!,f=-3!) USER MOD Single : A 24 ASN : amide:sc= -1.16 K(o=-1.2,f=-2.7!) USER MOD Single : A 27 GLN : amide:sc= -0.527 X(o=-0.53,f=-0.79) USER MOD Single : A 29 ASN : amide:sc= -0.313 K(o=-0.31,f=-1.6) USER MOD Single : A 33 GLN : amide:sc= -0.262 K(o=-0.26,f=-2.7!) USER MOD Single : A 34 SER OG : rot 154:sc= -1.27! USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.003) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00137 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 50 LYS NZ :NH3+ 146:sc= -0.653 (180deg=-2.35!) USER MOD Single : A 51 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0509) USER MOD Single : A 53 ASN : amide:sc= -1.75! C(o=-1.8!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.845 1.639 1.440 1.00 0.00 N ATOM 182 CA GLN A 11 89.090 2.250 0.139 1.00 0.00 C ATOM 183 C GLN A 11 89.882 3.540 0.286 1.00 0.00 C ATOM 184 O GLN A 11 90.702 3.879 -0.569 1.00 0.00 O ATOM 185 CB GLN A 11 87.768 2.528 -0.578 1.00 0.00 C ATOM 186 CG GLN A 11 87.855 2.378 -2.088 1.00 0.00 C ATOM 187 CD GLN A 11 86.542 1.938 -2.708 1.00 0.00 C ATOM 188 OE1 GLN A 11 85.619 2.737 -2.867 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.452 0.661 -3.062 1.00 0.00 N ATOM 0 HA GLN A 11 89.676 1.550 -0.457 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.007 1.848 -0.196 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.440 3.540 -0.339 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.159 3.328 -2.527 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.630 1.651 -2.333 1.00 0.00 H new ATOM 0 HE21 GLN A 11 87.242 0.033 -2.912 1.00 0.00 H new ATOM 0 HE22 GLN A 11 85.593 0.308 -3.484 1.00 0.00 H new ATOM 198 N ASN A 12 89.641 4.255 1.381 1.00 0.00 N ATOM 199 CA ASN A 12 90.337 5.509 1.635 1.00 0.00 C ATOM 200 C ASN A 12 91.841 5.304 1.541 1.00 0.00 C ATOM 201 O ASN A 12 92.563 6.163 1.034 1.00 0.00 O ATOM 202 CB ASN A 12 89.969 6.059 3.016 1.00 0.00 C ATOM 203 CG ASN A 12 90.696 7.350 3.337 1.00 0.00 C ATOM 204 OD1 ASN A 12 91.408 7.444 4.337 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.519 8.355 2.486 1.00 0.00 N ATOM 0 H ASN A 12 88.972 3.988 2.103 1.00 0.00 H new ATOM 0 HA ASN A 12 90.030 6.232 0.879 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.893 6.230 3.061 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.205 5.314 3.776 1.00 0.00 H new ATOM 0 HD21 ASN A 12 90.982 9.249 2.649 1.00 0.00 H new ATOM 0 HD22 ASN A 12 89.920 8.233 1.670 1.00 0.00 H new ATOM 212 N ALA A 13 92.312 4.165 2.038 1.00 0.00 N ATOM 213 CA ALA A 13 93.734 3.865 2.008 1.00 0.00 C ATOM 214 C ALA A 13 94.283 3.968 0.591 1.00 0.00 C ATOM 215 O ALA A 13 95.387 4.466 0.384 1.00 0.00 O ATOM 216 CB ALA A 13 93.997 2.479 2.577 1.00 0.00 C ATOM 0 H ALA A 13 91.733 3.441 2.463 1.00 0.00 H new ATOM 0 HA ALA A 13 94.248 4.601 2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.066 2.270 2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.648 2.437 3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.465 1.735 1.983 1.00 0.00 H new ATOM 222 N PHE A 14 93.521 3.480 -0.385 1.00 0.00 N ATOM 223 CA PHE A 14 93.963 3.503 -1.774 1.00 0.00 C ATOM 224 C PHE A 14 94.323 4.906 -2.223 1.00 0.00 C ATOM 225 O PHE A 14 95.429 5.148 -2.687 1.00 0.00 O ATOM 226 CB PHE A 14 92.848 2.976 -2.672 1.00 0.00 C ATOM 227 CG PHE A 14 93.147 3.087 -4.143 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.055 2.235 -4.750 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.523 4.055 -4.914 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.333 2.346 -6.100 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.796 4.170 -6.263 1.00 0.00 C ATOM 232 CZ PHE A 14 93.703 3.314 -6.857 1.00 0.00 C ATOM 0 H PHE A 14 92.600 3.066 -0.240 1.00 0.00 H new ATOM 0 HA PHE A 14 94.850 2.875 -1.850 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.661 1.931 -2.427 1.00 0.00 H new ATOM 0 HB3 PHE A 14 91.931 3.523 -2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 14 94.551 1.476 -4.163 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.814 4.728 -4.454 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.043 1.676 -6.562 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.301 4.928 -6.852 1.00 0.00 H new ATOM 0 HZ PHE A 14 93.919 3.402 -7.912 1.00 0.00 H new ATOM 242 N TRP A 15 93.379 5.816 -2.096 1.00 0.00 N ATOM 243 CA TRP A 15 93.600 7.202 -2.509 1.00 0.00 C ATOM 244 C TRP A 15 94.762 7.834 -1.743 1.00 0.00 C ATOM 245 O TRP A 15 95.733 8.288 -2.340 1.00 0.00 O ATOM 246 CB TRP A 15 92.331 8.025 -2.312 1.00 0.00 C ATOM 247 CG TRP A 15 91.967 8.829 -3.519 1.00 0.00 C ATOM 248 CD1 TRP A 15 92.090 8.442 -4.822 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.431 10.157 -3.541 1.00 0.00 C ATOM 250 NE1 TRP A 15 91.661 9.446 -5.653 1.00 0.00 N ATOM 251 CE2 TRP A 15 91.252 10.509 -4.892 1.00 0.00 C ATOM 252 CE3 TRP A 15 91.083 11.083 -2.551 1.00 0.00 C ATOM 253 CZ2 TRP A 15 90.742 11.745 -5.278 1.00 0.00 C ATOM 254 CZ3 TRP A 15 90.577 12.311 -2.937 1.00 0.00 C ATOM 255 CH2 TRP A 15 90.410 12.631 -4.291 1.00 0.00 C ATOM 0 H TRP A 15 92.452 5.630 -1.713 1.00 0.00 H new ATOM 0 HA TRP A 15 93.859 7.195 -3.568 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.506 7.358 -2.064 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.466 8.695 -1.463 1.00 0.00 H new ATOM 0 HD1 TRP A 15 92.469 7.486 -5.151 1.00 0.00 H new ATOM 0 HE1 TRP A 15 91.649 9.407 -6.672 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.207 10.843 -1.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 90.613 11.996 -6.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 90.306 13.035 -2.183 1.00 0.00 H new ATOM 0 HH2 TRP A 15 90.011 13.598 -4.561 1.00 0.00 H new ATOM 266 N GLU A 16 94.661 7.840 -0.419 1.00 0.00 N ATOM 267 CA GLU A 16 95.710 8.392 0.444 1.00 0.00 C ATOM 268 C GLU A 16 97.058 7.728 0.155 1.00 0.00 C ATOM 269 O GLU A 16 98.119 8.334 0.321 1.00 0.00 O ATOM 270 CB GLU A 16 95.340 8.202 1.918 1.00 0.00 C ATOM 271 CG GLU A 16 95.236 9.506 2.693 1.00 0.00 C ATOM 272 CD GLU A 16 93.903 10.200 2.489 1.00 0.00 C ATOM 273 OE1 GLU A 16 92.869 9.501 2.456 1.00 0.00 O ATOM 274 OE2 GLU A 16 93.894 11.443 2.361 1.00 0.00 O ATOM 0 H GLU A 16 93.858 7.467 0.088 1.00 0.00 H new ATOM 0 HA GLU A 16 95.797 9.458 0.233 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.388 7.676 1.980 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.087 7.566 2.392 1.00 0.00 H new ATOM 0 HG2 GLU A 16 95.379 9.306 3.755 1.00 0.00 H new ATOM 0 HG3 GLU A 16 96.040 10.174 2.384 1.00 0.00 H new ATOM 281 N ILE A 17 96.983 6.501 -0.347 1.00 0.00 N ATOM 282 CA ILE A 17 98.171 5.756 -0.737 1.00 0.00 C ATOM 283 C ILE A 17 98.681 6.250 -2.087 1.00 0.00 C ATOM 284 O ILE A 17 99.871 6.490 -2.266 1.00 0.00 O ATOM 285 CB ILE A 17 97.915 4.235 -0.789 1.00 0.00 C ATOM 286 CG1 ILE A 17 97.956 3.655 0.624 1.00 0.00 C ATOM 287 CG2 ILE A 17 98.945 3.544 -1.675 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.362 2.271 0.729 1.00 0.00 C ATOM 0 H ILE A 17 96.107 6.000 -0.494 1.00 0.00 H new ATOM 0 HA ILE A 17 98.930 5.932 0.025 1.00 0.00 H new ATOM 0 HB ILE A 17 96.928 4.062 -1.218 1.00 0.00 H new ATOM 0 HG12 ILE A 17 98.991 3.623 0.964 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.419 4.323 1.297 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.746 2.473 -1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 17 98.883 3.946 -2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 17 99.944 3.719 -1.276 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.426 1.925 1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.317 2.299 0.420 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.913 1.588 0.082 1.00 0.00 H new ATOM 300 N LEU A 18 97.750 6.380 -3.028 1.00 0.00 N ATOM 301 CA LEU A 18 98.046 6.826 -4.383 1.00 0.00 C ATOM 302 C LEU A 18 98.383 8.303 -4.409 1.00 0.00 C ATOM 303 O LEU A 18 99.168 8.760 -5.240 1.00 0.00 O ATOM 304 CB LEU A 18 96.833 6.576 -5.288 1.00 0.00 C ATOM 305 CG LEU A 18 96.773 5.198 -5.947 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.943 5.012 -6.898 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.751 4.102 -4.892 1.00 0.00 C ATOM 0 H LEU A 18 96.763 6.177 -2.869 1.00 0.00 H new ATOM 0 HA LEU A 18 98.906 6.262 -4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.927 6.717 -4.698 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.824 7.334 -6.071 1.00 0.00 H new ATOM 0 HG LEU A 18 95.851 5.130 -6.525 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.885 4.026 -7.358 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.907 5.777 -7.674 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.878 5.100 -6.345 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.708 3.128 -5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.654 4.164 -4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.875 4.228 -4.255 1.00 0.00 H new ATOM 319 N HIS A 19 97.786 9.046 -3.496 1.00 0.00 N ATOM 320 CA HIS A 19 98.022 10.468 -3.415 1.00 0.00 C ATOM 321 C HIS A 19 99.379 10.743 -2.789 1.00 0.00 C ATOM 322 O HIS A 19 100.247 11.339 -3.428 1.00 0.00 O ATOM 323 CB HIS A 19 96.915 11.147 -2.604 1.00 0.00 C ATOM 324 CG HIS A 19 96.436 12.431 -3.206 1.00 0.00 C ATOM 325 ND1 HIS A 19 96.488 13.701 -2.740 1.00 0.00 N flip ATOM 326 CD2 HIS A 19 95.822 12.502 -4.439 1.00 0.00 C flip ATOM 327 CE1 HIS A 19 95.912 14.507 -3.691 1.00 0.00 C flip ATOM 328 NE2 HIS A 19 95.520 13.760 -4.706 1.00 0.00 N flip ATOM 0 H HIS A 19 97.134 8.684 -2.801 1.00 0.00 H new ATOM 0 HA HIS A 19 98.015 10.879 -4.425 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.072 10.462 -2.510 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.281 11.342 -1.596 1.00 0.00 H new ATOM 0 HD2 HIS A 19 95.620 11.661 -5.085 1.00 0.00 H new ATOM 0 HE1 HIS A 19 95.798 15.579 -3.620 1.00 0.00 H new ATOM 0 HE2 HIS A 19 95.062 14.097 -5.553 1.00 0.00 H new ATOM 337 N LEU A 20 99.548 10.320 -1.529 1.00 0.00 N ATOM 338 CA LEU A 20 100.794 10.534 -0.788 1.00 0.00 C ATOM 339 C LEU A 20 101.639 11.655 -1.411 1.00 0.00 C ATOM 340 O LEU A 20 102.810 11.465 -1.769 1.00 0.00 O ATOM 341 CB LEU A 20 101.598 9.235 -0.684 1.00 0.00 C ATOM 342 CG LEU A 20 101.299 8.375 0.551 1.00 0.00 C ATOM 343 CD1 LEU A 20 102.281 7.218 0.643 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.343 9.211 1.823 1.00 0.00 C ATOM 0 H LEU A 20 98.830 9.824 -1.000 1.00 0.00 H new ATOM 0 HA LEU A 20 100.525 10.850 0.220 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.409 8.638 -1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.659 9.483 -0.685 1.00 0.00 H new ATOM 0 HG LEU A 20 100.292 7.971 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 20 102.055 6.618 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.197 6.598 -0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 20 103.296 7.608 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 20 101.128 8.577 2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.334 9.650 1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.599 10.005 1.762 1.00 0.00 H new ATOM 356 N PRO A 21 101.061 12.861 -1.538 1.00 0.00 N ATOM 357 CA PRO A 21 101.775 13.994 -2.107 1.00 0.00 C ATOM 358 C PRO A 21 102.982 14.341 -1.264 1.00 0.00 C ATOM 359 O PRO A 21 102.865 15.117 -0.320 1.00 0.00 O ATOM 360 CB PRO A 21 100.752 15.139 -2.083 1.00 0.00 C ATOM 361 CG PRO A 21 99.428 14.479 -1.903 1.00 0.00 C ATOM 362 CD PRO A 21 99.695 13.226 -1.119 1.00 0.00 C ATOM 0 HA PRO A 21 102.149 13.790 -3.110 1.00 0.00 H new ATOM 0 HB2 PRO A 21 100.959 15.834 -1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 21 100.783 15.713 -3.009 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.735 15.132 -1.372 1.00 0.00 H new ATOM 0 HG3 PRO A 21 98.973 14.248 -2.866 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.635 13.401 -0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 21 98.977 12.441 -1.355 1.00 0.00 H new ATOM 370 N ASN A 22 104.143 13.784 -1.636 1.00 0.00 N ATOM 371 CA ASN A 22 105.417 14.052 -0.930 1.00 0.00 C ATOM 372 C ASN A 22 106.182 12.770 -0.632 1.00 0.00 C ATOM 373 O ASN A 22 107.187 12.790 0.080 1.00 0.00 O ATOM 374 CB ASN A 22 105.205 14.818 0.384 1.00 0.00 C ATOM 375 CG ASN A 22 105.161 16.319 0.174 1.00 0.00 C ATOM 376 OD1 ASN A 22 104.785 16.797 -0.897 1.00 0.00 O ATOM 377 ND2 ASN A 22 105.547 17.071 1.197 1.00 0.00 N ATOM 0 H ASN A 22 104.232 13.142 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 22 106.003 14.671 -1.609 1.00 0.00 H new ATOM 0 HB2 ASN A 22 104.274 14.491 0.847 1.00 0.00 H new ATOM 0 HB3 ASN A 22 106.009 14.574 1.078 1.00 0.00 H new ATOM 0 HD21 ASN A 22 105.540 18.088 1.114 1.00 0.00 H new ATOM 0 HD22 ASN A 22 105.851 16.632 2.066 1.00 0.00 H new ATOM 384 N LEU A 23 105.719 11.662 -1.184 1.00 0.00 N ATOM 385 CA LEU A 23 106.375 10.384 -0.980 1.00 0.00 C ATOM 386 C LEU A 23 106.757 9.786 -2.324 1.00 0.00 C ATOM 387 O LEU A 23 106.099 10.045 -3.331 1.00 0.00 O ATOM 388 CB LEU A 23 105.450 9.439 -0.208 1.00 0.00 C ATOM 389 CG LEU A 23 105.891 7.974 -0.151 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.680 7.403 1.244 1.00 0.00 C ATOM 391 CD2 LEU A 23 105.134 7.151 -1.184 1.00 0.00 C ATOM 0 H LEU A 23 104.890 11.622 -1.777 1.00 0.00 H new ATOM 0 HA LEU A 23 107.282 10.530 -0.393 1.00 0.00 H new ATOM 0 HB2 LEU A 23 105.353 9.809 0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.459 9.483 -0.659 1.00 0.00 H new ATOM 0 HG LEU A 23 106.955 7.927 -0.382 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.000 6.361 1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.265 7.975 1.964 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.624 7.463 1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.459 6.112 -1.131 1.00 0.00 H new ATOM 0 HD22 LEU A 23 104.064 7.207 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.336 7.543 -2.181 1.00 0.00 H new ATOM 403 N ASN A 24 107.805 8.971 -2.343 1.00 0.00 N ATOM 404 CA ASN A 24 108.225 8.335 -3.583 1.00 0.00 C ATOM 405 C ASN A 24 107.053 7.553 -4.153 1.00 0.00 C ATOM 406 O ASN A 24 106.652 6.535 -3.594 1.00 0.00 O ATOM 407 CB ASN A 24 109.415 7.405 -3.337 1.00 0.00 C ATOM 408 CG ASN A 24 110.307 7.263 -4.554 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.527 6.157 -5.050 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.829 8.383 -5.042 1.00 0.00 N ATOM 0 H ASN A 24 108.371 8.738 -1.527 1.00 0.00 H new ATOM 0 HA ASN A 24 108.539 9.099 -4.294 1.00 0.00 H new ATOM 0 HB2 ASN A 24 110.003 7.787 -2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.048 6.421 -3.044 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.439 8.348 -5.859 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.620 9.278 -4.600 1.00 0.00 H new ATOM 417 N GLU A 25 106.483 8.030 -5.252 1.00 0.00 N ATOM 418 CA GLU A 25 105.341 7.365 -5.858 1.00 0.00 C ATOM 419 C GLU A 25 105.650 5.892 -6.149 1.00 0.00 C ATOM 420 O GLU A 25 104.745 5.060 -6.216 1.00 0.00 O ATOM 421 CB GLU A 25 104.920 8.137 -7.110 1.00 0.00 C ATOM 422 CG GLU A 25 103.985 7.373 -8.036 1.00 0.00 C ATOM 423 CD GLU A 25 102.589 7.221 -7.466 1.00 0.00 C ATOM 424 OE1 GLU A 25 101.839 8.220 -7.458 1.00 0.00 O ATOM 425 OE2 GLU A 25 102.246 6.104 -7.028 1.00 0.00 O ATOM 0 H GLU A 25 106.792 8.871 -5.739 1.00 0.00 H new ATOM 0 HA GLU A 25 104.503 7.364 -5.162 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.432 9.063 -6.804 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.814 8.417 -7.667 1.00 0.00 H new ATOM 0 HG2 GLU A 25 103.927 7.890 -8.994 1.00 0.00 H new ATOM 0 HG3 GLU A 25 104.402 6.385 -8.232 1.00 0.00 H new ATOM 432 N GLU A 26 106.933 5.564 -6.255 1.00 0.00 N ATOM 433 CA GLU A 26 107.354 4.181 -6.456 1.00 0.00 C ATOM 434 C GLU A 26 107.058 3.398 -5.177 1.00 0.00 C ATOM 435 O GLU A 26 106.725 2.204 -5.201 1.00 0.00 O ATOM 436 CB GLU A 26 108.846 4.109 -6.790 1.00 0.00 C ATOM 437 CG GLU A 26 109.312 2.721 -7.203 1.00 0.00 C ATOM 438 CD GLU A 26 110.674 2.369 -6.638 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.778 2.187 -5.407 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.637 2.275 -7.427 1.00 0.00 O ATOM 0 H GLU A 26 107.699 6.235 -6.205 1.00 0.00 H new ATOM 0 HA GLU A 26 106.807 3.750 -7.295 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.064 4.811 -7.595 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.420 4.432 -5.922 1.00 0.00 H new ATOM 0 HG2 GLU A 26 108.583 1.983 -6.869 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.348 2.663 -8.291 1.00 0.00 H new ATOM 447 N GLN A 27 107.082 4.137 -4.069 1.00 0.00 N ATOM 448 CA GLN A 27 106.732 3.597 -2.771 1.00 0.00 C ATOM 449 C GLN A 27 105.221 3.459 -2.716 1.00 0.00 C ATOM 450 O GLN A 27 104.687 2.490 -2.178 1.00 0.00 O ATOM 451 CB GLN A 27 107.238 4.496 -1.637 1.00 0.00 C ATOM 452 CG GLN A 27 108.164 3.786 -0.659 1.00 0.00 C ATOM 453 CD GLN A 27 109.268 3.011 -1.353 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.178 1.795 -1.521 1.00 0.00 O ATOM 455 NE2 GLN A 27 110.319 3.713 -1.759 1.00 0.00 N ATOM 0 H GLN A 27 107.345 5.122 -4.053 1.00 0.00 H new ATOM 0 HA GLN A 27 107.206 2.625 -2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.764 5.348 -2.068 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.382 4.893 -1.091 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.609 4.521 0.012 1.00 0.00 H new ATOM 0 HG3 GLN A 27 107.579 3.103 -0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 27 110.352 4.720 -1.599 1.00 0.00 H new ATOM 0 HE22 GLN A 27 111.093 3.246 -2.231 1.00 0.00 H new ATOM 464 N ARG A 28 104.535 4.440 -3.316 1.00 0.00 N ATOM 465 CA ARG A 28 103.082 4.427 -3.372 1.00 0.00 C ATOM 466 C ARG A 28 102.625 3.147 -4.053 1.00 0.00 C ATOM 467 O ARG A 28 101.904 2.345 -3.464 1.00 0.00 O ATOM 468 CB ARG A 28 102.550 5.639 -4.149 1.00 0.00 C ATOM 469 CG ARG A 28 102.541 6.939 -3.358 1.00 0.00 C ATOM 470 CD ARG A 28 101.434 7.874 -3.836 1.00 0.00 C ATOM 471 NE ARG A 28 101.865 8.751 -4.922 1.00 0.00 N ATOM 472 CZ ARG A 28 102.783 9.706 -4.786 1.00 0.00 C ATOM 473 NH1 ARG A 28 103.408 9.875 -3.628 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.081 10.492 -5.812 1.00 0.00 N ATOM 0 H ARG A 28 104.968 5.247 -3.766 1.00 0.00 H new ATOM 0 HA ARG A 28 102.691 4.475 -2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.157 5.777 -5.044 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.535 5.424 -4.483 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.403 6.721 -2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.507 7.435 -3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.582 7.281 -4.170 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.091 8.482 -2.999 1.00 0.00 H new ATOM 0 HE ARG A 28 101.437 8.624 -5.839 1.00 0.00 H new ATOM 0 HH11 ARG A 28 103.186 9.272 -2.836 1.00 0.00 H new ATOM 0 HH12 ARG A 28 104.110 10.608 -3.530 1.00 0.00 H new ATOM 0 HH21 ARG A 28 102.607 10.365 -6.706 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.784 11.223 -5.707 1.00 0.00 H new ATOM 488 N ASN A 29 103.064 2.954 -5.299 1.00 0.00 N ATOM 489 CA ASN A 29 102.710 1.762 -6.060 1.00 0.00 C ATOM 490 C ASN A 29 102.973 0.508 -5.239 1.00 0.00 C ATOM 491 O ASN A 29 102.079 -0.318 -5.054 1.00 0.00 O ATOM 492 CB ASN A 29 103.504 1.708 -7.368 1.00 0.00 C ATOM 493 CG ASN A 29 102.604 1.645 -8.586 1.00 0.00 C ATOM 494 OD1 ASN A 29 101.530 2.246 -8.609 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.038 0.915 -9.607 1.00 0.00 N ATOM 0 H ASN A 29 103.665 3.610 -5.799 1.00 0.00 H new ATOM 0 HA ASN A 29 101.647 1.809 -6.296 1.00 0.00 H new ATOM 0 HB2 ASN A 29 104.145 2.587 -7.438 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.158 0.836 -7.357 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.474 0.836 -10.453 1.00 0.00 H new ATOM 0 HD22 ASN A 29 103.935 0.433 -9.545 1.00 0.00 H new ATOM 502 N GLY A 30 104.197 0.374 -4.725 1.00 0.00 N ATOM 503 CA GLY A 30 104.512 -0.786 -3.909 1.00 0.00 C ATOM 504 C GLY A 30 103.498 -0.967 -2.796 1.00 0.00 C ATOM 505 O GLY A 30 103.131 -2.092 -2.444 1.00 0.00 O ATOM 0 H GLY A 30 104.962 1.036 -4.857 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.532 -1.679 -4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.508 -0.673 -3.482 1.00 0.00 H new ATOM 509 N PHE A 31 103.038 0.157 -2.254 1.00 0.00 N ATOM 510 CA PHE A 31 102.054 0.152 -1.182 1.00 0.00 C ATOM 511 C PHE A 31 100.698 -0.343 -1.685 1.00 0.00 C ATOM 512 O PHE A 31 99.995 -1.072 -0.983 1.00 0.00 O ATOM 513 CB PHE A 31 101.918 1.559 -0.588 1.00 0.00 C ATOM 514 CG PHE A 31 102.798 1.786 0.608 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.650 1.009 1.741 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.777 2.769 0.597 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.457 1.201 2.844 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.589 2.969 1.698 1.00 0.00 C ATOM 519 CZ PHE A 31 104.429 2.183 2.824 1.00 0.00 C ATOM 0 H PHE A 31 103.335 1.089 -2.544 1.00 0.00 H new ATOM 0 HA PHE A 31 102.397 -0.532 -0.405 1.00 0.00 H new ATOM 0 HB2 PHE A 31 102.161 2.295 -1.355 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.879 1.727 -0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.892 0.240 1.764 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.906 3.385 -0.281 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.329 0.585 3.722 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.347 3.738 1.678 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.062 2.336 3.686 1.00 0.00 H new ATOM 529 N ILE A 32 100.336 0.048 -2.907 1.00 0.00 N ATOM 530 CA ILE A 32 99.061 -0.372 -3.486 1.00 0.00 C ATOM 531 C ILE A 32 99.037 -1.873 -3.717 1.00 0.00 C ATOM 532 O ILE A 32 98.084 -2.546 -3.349 1.00 0.00 O ATOM 533 CB ILE A 32 98.741 0.307 -4.838 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.321 1.717 -4.921 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.236 0.346 -5.054 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.220 2.318 -6.304 1.00 0.00 C ATOM 0 H ILE A 32 100.900 0.648 -3.509 1.00 0.00 H new ATOM 0 HA ILE A 32 98.310 -0.069 -2.757 1.00 0.00 H new ATOM 0 HB ILE A 32 99.208 -0.285 -5.625 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.799 2.360 -4.213 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.368 1.692 -4.618 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.018 0.826 -6.008 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.843 -0.671 -5.060 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.767 0.911 -4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.649 3.320 -6.298 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.765 1.694 -7.012 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.173 2.374 -6.601 1.00 0.00 H new ATOM 548 N GLN A 33 100.094 -2.386 -4.336 1.00 0.00 N ATOM 549 CA GLN A 33 100.188 -3.813 -4.630 1.00 0.00 C ATOM 550 C GLN A 33 100.108 -4.643 -3.352 1.00 0.00 C ATOM 551 O GLN A 33 99.320 -5.592 -3.259 1.00 0.00 O ATOM 552 CB GLN A 33 101.490 -4.118 -5.373 1.00 0.00 C ATOM 553 CG GLN A 33 101.744 -3.207 -6.565 1.00 0.00 C ATOM 554 CD GLN A 33 101.331 -3.836 -7.883 1.00 0.00 C ATOM 555 OE1 GLN A 33 101.099 -5.042 -7.963 1.00 0.00 O ATOM 556 NE2 GLN A 33 101.236 -3.018 -8.925 1.00 0.00 N ATOM 0 H GLN A 33 100.897 -1.837 -4.644 1.00 0.00 H new ATOM 0 HA GLN A 33 99.344 -4.082 -5.266 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.324 -4.031 -4.677 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.468 -5.152 -5.716 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.198 -2.274 -6.426 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.804 -2.954 -6.604 1.00 0.00 H new ATOM 0 HE21 GLN A 33 101.438 -2.024 -8.813 1.00 0.00 H new ATOM 0 HE22 GLN A 33 100.961 -3.383 -9.837 1.00 0.00 H new ATOM 565 N SER A 34 100.915 -4.276 -2.361 1.00 0.00 N ATOM 566 CA SER A 34 100.920 -4.989 -1.089 1.00 0.00 C ATOM 567 C SER A 34 99.528 -4.979 -0.467 1.00 0.00 C ATOM 568 O SER A 34 99.052 -5.996 0.038 1.00 0.00 O ATOM 569 CB SER A 34 101.929 -4.356 -0.127 1.00 0.00 C ATOM 570 OG SER A 34 101.904 -5.001 1.135 1.00 0.00 O ATOM 0 H SER A 34 101.569 -3.495 -2.413 1.00 0.00 H new ATOM 0 HA SER A 34 101.213 -6.022 -1.275 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.931 -4.420 -0.552 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.703 -3.297 -0.002 1.00 0.00 H new ATOM 0 HG SER A 34 102.775 -4.897 1.573 1.00 0.00 H new ATOM 576 N LEU A 35 98.867 -3.831 -0.545 1.00 0.00 N ATOM 577 CA LEU A 35 97.509 -3.684 -0.035 1.00 0.00 C ATOM 578 C LEU A 35 96.486 -4.313 -0.978 1.00 0.00 C ATOM 579 O LEU A 35 95.412 -4.736 -0.553 1.00 0.00 O ATOM 580 CB LEU A 35 97.165 -2.207 0.171 1.00 0.00 C ATOM 581 CG LEU A 35 95.675 -1.926 0.392 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.158 -2.749 1.563 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.430 -0.439 0.618 1.00 0.00 C ATOM 0 H LEU A 35 99.252 -2.982 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 35 97.467 -4.204 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.723 -1.833 1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.503 -1.644 -0.699 1.00 0.00 H new ATOM 0 HG LEU A 35 95.128 -2.218 -0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.098 -2.543 1.713 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.295 -3.809 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.710 -2.485 2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.365 -0.265 0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 35 95.983 -0.109 1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.767 0.122 -0.254 1.00 0.00 H new ATOM 595 N LYS A 36 96.810 -4.335 -2.269 1.00 0.00 N ATOM 596 CA LYS A 36 95.907 -4.864 -3.284 1.00 0.00 C ATOM 597 C LYS A 36 95.843 -6.383 -3.302 1.00 0.00 C ATOM 598 O LYS A 36 94.851 -6.944 -3.771 1.00 0.00 O ATOM 599 CB LYS A 36 96.302 -4.357 -4.674 1.00 0.00 C ATOM 600 CG LYS A 36 95.113 -4.069 -5.576 1.00 0.00 C ATOM 601 CD LYS A 36 94.943 -2.577 -5.811 1.00 0.00 C ATOM 602 CE LYS A 36 94.700 -1.836 -4.507 1.00 0.00 C ATOM 603 NZ LYS A 36 93.338 -2.098 -3.965 1.00 0.00 N ATOM 0 H LYS A 36 97.697 -3.990 -2.637 1.00 0.00 H new ATOM 0 HA LYS A 36 94.914 -4.501 -3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.894 -3.448 -4.566 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.941 -5.098 -5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.248 -4.576 -6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.206 -4.473 -5.126 1.00 0.00 H new ATOM 0 HD2 LYS A 36 95.834 -2.180 -6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 36 94.107 -2.407 -6.490 1.00 0.00 H new ATOM 0 HE2 LYS A 36 95.447 -2.138 -3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 36 94.827 -0.766 -4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 93.206 -1.561 -3.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 92.624 -1.802 -4.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 93.231 -3.114 -3.770 1.00 0.00 H new ATOM 617 N ASP A 37 96.859 -7.070 -2.781 1.00 0.00 N ATOM 618 CA ASP A 37 96.830 -8.527 -2.751 1.00 0.00 C ATOM 619 C ASP A 37 96.158 -9.038 -1.476 1.00 0.00 C ATOM 620 O ASP A 37 95.870 -10.229 -1.352 1.00 0.00 O ATOM 621 CB ASP A 37 98.251 -9.085 -2.850 1.00 0.00 C ATOM 622 CG ASP A 37 98.992 -8.555 -4.062 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.515 -8.781 -5.194 1.00 0.00 O ATOM 624 OD2 ASP A 37 100.048 -7.913 -3.880 1.00 0.00 O ATOM 0 H ASP A 37 97.697 -6.648 -2.381 1.00 0.00 H new ATOM 0 HA ASP A 37 96.248 -8.871 -3.606 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.804 -8.827 -1.947 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.210 -10.173 -2.899 1.00 0.00 H new ATOM 629 N ASP A 38 95.932 -8.136 -0.520 1.00 0.00 N ATOM 630 CA ASP A 38 95.318 -8.508 0.750 1.00 0.00 C ATOM 631 C ASP A 38 94.632 -7.315 1.417 1.00 0.00 C ATOM 632 O ASP A 38 95.199 -6.225 1.488 1.00 0.00 O ATOM 633 CB ASP A 38 96.381 -9.064 1.696 1.00 0.00 C ATOM 634 CG ASP A 38 95.837 -10.140 2.616 1.00 0.00 C ATOM 635 OD1 ASP A 38 95.089 -9.796 3.555 1.00 0.00 O ATOM 636 OD2 ASP A 38 96.159 -11.327 2.396 1.00 0.00 O ATOM 0 H ASP A 38 96.165 -7.146 -0.603 1.00 0.00 H new ATOM 0 HA ASP A 38 94.563 -9.266 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.204 -9.474 1.111 1.00 0.00 H new ATOM 0 HB3 ASP A 38 96.790 -8.251 2.296 1.00 0.00 H new ATOM 641 N PRO A 39 93.403 -7.510 1.926 1.00 0.00 N ATOM 642 CA PRO A 39 92.649 -6.455 2.597 1.00 0.00 C ATOM 643 C PRO A 39 92.991 -6.353 4.085 1.00 0.00 C ATOM 644 O PRO A 39 92.894 -5.283 4.688 1.00 0.00 O ATOM 645 CB PRO A 39 91.209 -6.921 2.412 1.00 0.00 C ATOM 646 CG PRO A 39 91.294 -8.410 2.452 1.00 0.00 C ATOM 647 CD PRO A 39 92.647 -8.779 1.890 1.00 0.00 C ATOM 0 HA PRO A 39 92.860 -5.465 2.194 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.563 -6.538 3.202 1.00 0.00 H new ATOM 0 HB3 PRO A 39 90.797 -6.572 1.465 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.185 -8.777 3.472 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.494 -8.860 1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.132 -9.550 2.489 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.566 -9.167 0.875 1.00 0.00 H new ATOM 655 N SER A 40 93.422 -7.469 4.665 1.00 0.00 N ATOM 656 CA SER A 40 93.797 -7.502 6.075 1.00 0.00 C ATOM 657 C SER A 40 95.069 -6.693 6.323 1.00 0.00 C ATOM 658 O SER A 40 95.437 -6.431 7.468 1.00 0.00 O ATOM 659 CB SER A 40 94.000 -8.946 6.537 1.00 0.00 C ATOM 660 OG SER A 40 92.802 -9.486 7.069 1.00 0.00 O ATOM 0 H SER A 40 93.520 -8.362 4.181 1.00 0.00 H new ATOM 0 HA SER A 40 92.986 -7.054 6.649 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.336 -9.555 5.698 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.785 -8.982 7.292 1.00 0.00 H new ATOM 0 HG SER A 40 92.959 -10.410 7.355 1.00 0.00 H new ATOM 666 N GLN A 41 95.738 -6.307 5.241 1.00 0.00 N ATOM 667 CA GLN A 41 96.970 -5.538 5.331 1.00 0.00 C ATOM 668 C GLN A 41 96.708 -4.033 5.243 1.00 0.00 C ATOM 669 O GLN A 41 97.594 -3.230 5.534 1.00 0.00 O ATOM 670 CB GLN A 41 97.919 -5.966 4.213 1.00 0.00 C ATOM 671 CG GLN A 41 98.215 -7.458 4.209 1.00 0.00 C ATOM 672 CD GLN A 41 99.296 -7.843 5.200 1.00 0.00 C ATOM 673 OE1 GLN A 41 99.013 -8.404 6.259 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.544 -7.543 4.861 1.00 0.00 N ATOM 0 H GLN A 41 95.444 -6.517 4.287 1.00 0.00 H new ATOM 0 HA GLN A 41 97.423 -5.738 6.302 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.486 -5.687 3.252 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.856 -5.418 4.312 1.00 0.00 H new ATOM 0 HG2 GLN A 41 97.302 -8.006 4.442 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.521 -7.761 3.208 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.734 -7.078 3.973 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.313 -7.778 5.488 1.00 0.00 H new ATOM 683 N SER A 42 95.492 -3.655 4.843 1.00 0.00 N ATOM 684 CA SER A 42 95.123 -2.241 4.715 1.00 0.00 C ATOM 685 C SER A 42 95.677 -1.395 5.862 1.00 0.00 C ATOM 686 O SER A 42 96.022 -0.230 5.669 1.00 0.00 O ATOM 687 CB SER A 42 93.603 -2.095 4.656 1.00 0.00 C ATOM 688 OG SER A 42 93.217 -1.149 3.675 1.00 0.00 O ATOM 0 H SER A 42 94.745 -4.307 4.602 1.00 0.00 H new ATOM 0 HA SER A 42 95.565 -1.875 3.788 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.151 -3.061 4.431 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.227 -1.786 5.631 1.00 0.00 H new ATOM 0 HG SER A 42 92.240 -1.076 3.657 1.00 0.00 H new ATOM 694 N ALA A 43 95.763 -1.983 7.049 1.00 0.00 N ATOM 695 CA ALA A 43 96.279 -1.272 8.213 1.00 0.00 C ATOM 696 C ALA A 43 97.803 -1.190 8.180 1.00 0.00 C ATOM 697 O ALA A 43 98.386 -0.137 8.439 1.00 0.00 O ATOM 698 CB ALA A 43 95.815 -1.955 9.491 1.00 0.00 C ATOM 0 H ALA A 43 95.483 -2.947 7.231 1.00 0.00 H new ATOM 0 HA ALA A 43 95.888 -0.255 8.190 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.206 -1.416 10.354 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.726 -1.957 9.527 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.181 -2.982 9.508 1.00 0.00 H new ATOM 704 N ASN A 44 98.440 -2.314 7.868 1.00 0.00 N ATOM 705 CA ASN A 44 99.896 -2.383 7.811 1.00 0.00 C ATOM 706 C ASN A 44 100.452 -1.489 6.709 1.00 0.00 C ATOM 707 O ASN A 44 101.490 -0.849 6.881 1.00 0.00 O ATOM 708 CB ASN A 44 100.348 -3.826 7.584 1.00 0.00 C ATOM 709 CG ASN A 44 101.858 -3.967 7.572 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.461 -4.216 6.528 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.477 -3.809 8.736 1.00 0.00 N ATOM 0 H ASN A 44 97.969 -3.192 7.650 1.00 0.00 H new ATOM 0 HA ASN A 44 100.283 -2.028 8.766 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.933 -4.461 8.367 1.00 0.00 H new ATOM 0 HB3 ASN A 44 99.945 -4.185 6.637 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.492 -3.893 8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 44 101.937 -3.603 9.577 1.00 0.00 H new ATOM 718 N LEU A 45 99.756 -1.443 5.580 1.00 0.00 N ATOM 719 CA LEU A 45 100.182 -0.621 4.455 1.00 0.00 C ATOM 720 C LEU A 45 99.850 0.849 4.689 1.00 0.00 C ATOM 721 O LEU A 45 100.668 1.730 4.427 1.00 0.00 O ATOM 722 CB LEU A 45 99.518 -1.105 3.166 1.00 0.00 C ATOM 723 CG LEU A 45 100.144 -2.354 2.540 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.585 -2.093 2.130 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.075 -3.521 3.507 1.00 0.00 C ATOM 0 H LEU A 45 98.895 -1.965 5.419 1.00 0.00 H new ATOM 0 HA LEU A 45 101.264 -0.716 4.361 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.467 -1.309 3.372 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.549 -0.297 2.435 1.00 0.00 H new ATOM 0 HG LEU A 45 99.575 -2.606 1.645 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.007 -2.996 1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.615 -1.284 1.400 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.168 -1.812 3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.524 -4.401 3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.618 -3.271 4.419 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.033 -3.730 3.751 1.00 0.00 H new ATOM 737 N LEU A 46 98.640 1.107 5.178 1.00 0.00 N ATOM 738 CA LEU A 46 98.193 2.472 5.440 1.00 0.00 C ATOM 739 C LEU A 46 99.151 3.206 6.376 1.00 0.00 C ATOM 740 O LEU A 46 99.676 4.265 6.031 1.00 0.00 O ATOM 741 CB LEU A 46 96.786 2.462 6.040 1.00 0.00 C ATOM 742 CG LEU A 46 96.185 3.846 6.299 1.00 0.00 C ATOM 743 CD1 LEU A 46 95.481 4.363 5.054 1.00 0.00 C ATOM 744 CD2 LEU A 46 95.226 3.799 7.480 1.00 0.00 C ATOM 0 H LEU A 46 97.951 0.388 5.401 1.00 0.00 H new ATOM 0 HA LEU A 46 98.177 3.003 4.488 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.124 1.915 5.368 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.812 1.912 6.980 1.00 0.00 H new ATOM 0 HG LEU A 46 96.994 4.534 6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.060 5.348 5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.197 4.436 4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.681 3.676 4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 46 94.808 4.792 7.649 1.00 0.00 H new ATOM 0 HD22 LEU A 46 94.419 3.098 7.266 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.762 3.474 8.372 1.00 0.00 H new ATOM 756 N ALA A 47 99.374 2.644 7.562 1.00 0.00 N ATOM 757 CA ALA A 47 100.267 3.256 8.541 1.00 0.00 C ATOM 758 C ALA A 47 101.682 3.396 7.992 1.00 0.00 C ATOM 759 O ALA A 47 102.286 4.465 8.071 1.00 0.00 O ATOM 760 CB ALA A 47 100.279 2.442 9.827 1.00 0.00 C ATOM 0 H ALA A 47 98.949 1.768 7.867 1.00 0.00 H new ATOM 0 HA ALA A 47 99.891 4.256 8.757 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.949 2.910 10.548 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.272 2.401 10.241 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.625 1.430 9.614 1.00 0.00 H new ATOM 766 N GLU A 48 102.209 2.305 7.446 1.00 0.00 N ATOM 767 CA GLU A 48 103.560 2.301 6.894 1.00 0.00 C ATOM 768 C GLU A 48 103.732 3.389 5.840 1.00 0.00 C ATOM 769 O GLU A 48 104.747 4.083 5.813 1.00 0.00 O ATOM 770 CB GLU A 48 103.880 0.935 6.283 1.00 0.00 C ATOM 771 CG GLU A 48 104.189 -0.139 7.315 1.00 0.00 C ATOM 772 CD GLU A 48 105.526 0.073 7.997 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.511 0.384 7.293 1.00 0.00 O ATOM 774 OE2 GLU A 48 105.590 -0.072 9.236 1.00 0.00 O ATOM 0 H GLU A 48 101.722 1.412 7.374 1.00 0.00 H new ATOM 0 HA GLU A 48 104.253 2.503 7.711 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.034 0.611 5.676 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.733 1.038 5.612 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.400 -0.152 8.067 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.184 -1.115 6.830 1.00 0.00 H new ATOM 781 N ALA A 49 102.737 3.537 4.974 1.00 0.00 N ATOM 782 CA ALA A 49 102.792 4.544 3.923 1.00 0.00 C ATOM 783 C ALA A 49 102.571 5.938 4.491 1.00 0.00 C ATOM 784 O ALA A 49 103.162 6.913 4.025 1.00 0.00 O ATOM 785 CB ALA A 49 101.760 4.243 2.847 1.00 0.00 C ATOM 0 H ALA A 49 101.886 2.975 4.979 1.00 0.00 H new ATOM 0 HA ALA A 49 103.786 4.513 3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.813 5.004 2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.963 3.264 2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.763 4.244 3.288 1.00 0.00 H new ATOM 791 N LYS A 50 101.712 6.025 5.499 1.00 0.00 N ATOM 792 CA LYS A 50 101.401 7.299 6.130 1.00 0.00 C ATOM 793 C LYS A 50 102.601 7.854 6.890 1.00 0.00 C ATOM 794 O LYS A 50 102.840 9.062 6.885 1.00 0.00 O ATOM 795 CB LYS A 50 100.210 7.141 7.075 1.00 0.00 C ATOM 796 CG LYS A 50 98.866 7.312 6.386 1.00 0.00 C ATOM 797 CD LYS A 50 98.548 8.780 6.144 1.00 0.00 C ATOM 798 CE LYS A 50 98.772 9.171 4.691 1.00 0.00 C ATOM 799 NZ LYS A 50 98.151 8.199 3.748 1.00 0.00 N ATOM 0 H LYS A 50 101.218 5.226 5.897 1.00 0.00 H new ATOM 0 HA LYS A 50 101.146 8.008 5.342 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.250 6.154 7.537 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.294 7.873 7.879 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.872 6.778 5.436 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.083 6.865 6.998 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.512 8.978 6.419 1.00 0.00 H new ATOM 0 HD3 LYS A 50 99.173 9.399 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.356 10.163 4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 50 99.842 9.234 4.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 97.808 8.703 2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 98.858 7.491 3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.353 7.723 4.215 1.00 0.00 H new ATOM 813 N LYS A 51 103.358 6.976 7.543 1.00 0.00 N ATOM 814 CA LYS A 51 104.530 7.401 8.299 1.00 0.00 C ATOM 815 C LYS A 51 105.717 7.659 7.374 1.00 0.00 C ATOM 816 O LYS A 51 106.499 8.583 7.599 1.00 0.00 O ATOM 817 CB LYS A 51 104.898 6.354 9.353 1.00 0.00 C ATOM 818 CG LYS A 51 105.156 4.969 8.781 1.00 0.00 C ATOM 819 CD LYS A 51 106.428 4.358 9.349 1.00 0.00 C ATOM 820 CE LYS A 51 106.269 4.006 10.818 1.00 0.00 C ATOM 821 NZ LYS A 51 105.402 2.811 11.013 1.00 0.00 N ATOM 0 H LYS A 51 103.181 5.972 7.563 1.00 0.00 H new ATOM 0 HA LYS A 51 104.282 8.335 8.803 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.788 6.687 9.887 1.00 0.00 H new ATOM 0 HB3 LYS A 51 104.092 6.290 10.084 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.309 4.319 9.002 1.00 0.00 H new ATOM 0 HG3 LYS A 51 105.235 5.032 7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.686 3.462 8.785 1.00 0.00 H new ATOM 0 HD3 LYS A 51 107.254 5.059 9.229 1.00 0.00 H new ATOM 0 HE2 LYS A 51 107.250 3.818 11.254 1.00 0.00 H new ATOM 0 HE3 LYS A 51 105.841 4.855 11.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 105.441 2.513 12.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 104.421 3.049 10.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 105.737 2.036 10.406 1.00 0.00 H new ATOM 835 N LEU A 52 105.846 6.844 6.329 1.00 0.00 N ATOM 836 CA LEU A 52 106.939 7.001 5.376 1.00 0.00 C ATOM 837 C LEU A 52 106.852 8.358 4.686 1.00 0.00 C ATOM 838 O LEU A 52 107.840 9.086 4.597 1.00 0.00 O ATOM 839 CB LEU A 52 106.917 5.875 4.338 1.00 0.00 C ATOM 840 CG LEU A 52 108.295 5.365 3.907 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.268 3.860 3.686 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.757 6.082 2.649 1.00 0.00 C ATOM 0 H LEU A 52 105.211 6.073 6.123 1.00 0.00 H new ATOM 0 HA LEU A 52 107.880 6.947 5.923 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.347 5.039 4.743 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.384 6.226 3.455 1.00 0.00 H new ATOM 0 HG LEU A 52 109.005 5.578 4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.257 3.519 3.380 1.00 0.00 H new ATOM 0 HD12 LEU A 52 107.983 3.361 4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 52 107.545 3.620 2.907 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.738 5.708 2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.044 5.901 1.844 1.00 0.00 H new ATOM 0 HD23 LEU A 52 108.820 7.153 2.843 1.00 0.00 H new ATOM 854 N ASN A 53 105.659 8.696 4.207 1.00 0.00 N ATOM 855 CA ASN A 53 105.443 9.970 3.534 1.00 0.00 C ATOM 856 C ASN A 53 105.748 11.135 4.471 1.00 0.00 C ATOM 857 O ASN A 53 106.224 12.178 4.037 1.00 0.00 O ATOM 858 CB ASN A 53 103.993 10.068 3.029 1.00 0.00 C ATOM 859 CG ASN A 53 103.543 11.501 2.785 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.388 12.282 3.725 1.00 0.00 O ATOM 861 ND2 ASN A 53 103.330 11.854 1.522 1.00 0.00 N ATOM 0 H ASN A 53 104.829 8.106 4.273 1.00 0.00 H new ATOM 0 HA ASN A 53 106.120 10.024 2.682 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.898 9.501 2.103 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.328 9.604 3.757 1.00 0.00 H new ATOM 0 HD21 ASN A 53 103.026 12.803 1.302 1.00 0.00 H new ATOM 0 HD22 ASN A 53 103.470 11.176 0.773 1.00 0.00 H new ATOM 868 N ASP A 54 105.477 10.950 5.757 1.00 0.00 N ATOM 869 CA ASP A 54 105.719 11.990 6.752 1.00 0.00 C ATOM 870 C ASP A 54 107.201 12.100 7.101 1.00 0.00 C ATOM 871 O ASP A 54 107.678 13.166 7.490 1.00 0.00 O ATOM 872 CB ASP A 54 104.905 11.709 8.018 1.00 0.00 C ATOM 873 CG ASP A 54 104.444 12.979 8.707 1.00 0.00 C ATOM 874 OD1 ASP A 54 105.310 13.754 9.164 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.217 13.197 8.792 1.00 0.00 O ATOM 0 H ASP A 54 105.088 10.087 6.137 1.00 0.00 H new ATOM 0 HA ASP A 54 105.404 12.940 6.321 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.036 11.104 7.760 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.508 11.122 8.711 1.00 0.00 H new ATOM 880 N ALA A 55 107.924 10.991 6.970 1.00 0.00 N ATOM 881 CA ALA A 55 109.350 10.966 7.283 1.00 0.00 C ATOM 882 C ALA A 55 110.196 11.511 6.133 1.00 0.00 C ATOM 883 O ALA A 55 111.282 12.046 6.356 1.00 0.00 O ATOM 884 CB ALA A 55 109.781 9.547 7.631 1.00 0.00 C ATOM 0 H ALA A 55 107.547 10.099 6.650 1.00 0.00 H new ATOM 0 HA ALA A 55 109.513 11.616 8.143 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.846 9.537 7.863 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.218 9.197 8.496 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.588 8.890 6.783 1.00 0.00 H new