USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 41 GLN : amide:sc= 0.0909 X(o=0.091,f=-0.0081) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0109 X(o=-0.011,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.695 K(o=-0.69,f=-1.9!) USER MOD Single : A 22 ASN : amide:sc= -1.55! X(o=-1.6!,f=-1.3) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.27 K(o=-0.27,f=-3.8!) USER MOD Single : A 29 ASN : amide:sc= -0.0371 K(o=-0.037,f=-0.89) USER MOD Single : A 33 GLN : amide:sc= -0.319 K(o=-0.32,f=-2.4!) USER MOD Single : A 36 LYS NZ :NH3+ 153:sc= -0.0859 (180deg=-0.397) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -94:sc= 1.26 USER MOD Single : A 44 ASN : amide:sc=-0.000953 X(o=-0.00095,f=0) USER MOD Single : A 50 LYS NZ :NH3+ -119:sc= 0.376 (180deg=0.109) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.808! C(o=-0.81!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.196 1.536 1.684 1.00 0.00 N ATOM 182 CA GLN A 11 89.361 2.103 0.347 1.00 0.00 C ATOM 183 C GLN A 11 90.061 3.459 0.381 1.00 0.00 C ATOM 184 O GLN A 11 90.851 3.777 -0.509 1.00 0.00 O ATOM 185 CB GLN A 11 88.004 2.238 -0.345 1.00 0.00 C ATOM 186 CG GLN A 11 88.101 2.729 -1.780 1.00 0.00 C ATOM 187 CD GLN A 11 86.777 2.652 -2.513 1.00 0.00 C ATOM 188 OE1 GLN A 11 85.764 3.172 -2.044 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.778 2.001 -3.670 1.00 0.00 N ATOM 0 HA GLN A 11 89.992 1.417 -0.218 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.502 1.271 -0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.381 2.927 0.225 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.455 3.760 -1.784 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.843 2.135 -2.314 1.00 0.00 H new ATOM 0 HE21 GLN A 11 87.641 1.586 -4.021 1.00 0.00 H new ATOM 0 HE22 GLN A 11 85.916 1.916 -4.208 1.00 0.00 H new ATOM 198 N ASN A 12 89.774 4.259 1.405 1.00 0.00 N ATOM 199 CA ASN A 12 90.389 5.580 1.528 1.00 0.00 C ATOM 200 C ASN A 12 91.907 5.470 1.449 1.00 0.00 C ATOM 201 O ASN A 12 92.591 6.384 0.974 1.00 0.00 O ATOM 202 CB ASN A 12 89.983 6.234 2.851 1.00 0.00 C ATOM 203 CG ASN A 12 89.822 7.737 2.729 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.611 8.504 3.279 1.00 0.00 O ATOM 205 ND2 ASN A 12 88.794 8.165 2.005 1.00 0.00 N ATOM 0 H ASN A 12 89.126 4.020 2.156 1.00 0.00 H new ATOM 0 HA ASN A 12 90.038 6.201 0.704 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.045 5.798 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.735 6.012 3.608 1.00 0.00 H new ATOM 0 HD21 ASN A 12 88.634 9.166 1.888 1.00 0.00 H new ATOM 0 HD22 ASN A 12 88.164 7.493 1.566 1.00 0.00 H new ATOM 212 N ALA A 13 92.424 4.337 1.911 1.00 0.00 N ATOM 213 CA ALA A 13 93.854 4.087 1.896 1.00 0.00 C ATOM 214 C ALA A 13 94.427 4.243 0.492 1.00 0.00 C ATOM 215 O ALA A 13 95.503 4.802 0.320 1.00 0.00 O ATOM 216 CB ALA A 13 94.154 2.699 2.439 1.00 0.00 C ATOM 0 H ALA A 13 91.868 3.576 2.302 1.00 0.00 H new ATOM 0 HA ALA A 13 94.332 4.827 2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.230 2.526 2.421 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.791 2.623 3.464 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.656 1.951 1.821 1.00 0.00 H new ATOM 222 N PHE A 14 93.727 3.714 -0.510 1.00 0.00 N ATOM 223 CA PHE A 14 94.205 3.769 -1.889 1.00 0.00 C ATOM 224 C PHE A 14 94.504 5.188 -2.347 1.00 0.00 C ATOM 225 O PHE A 14 95.609 5.475 -2.781 1.00 0.00 O ATOM 226 CB PHE A 14 93.151 3.169 -2.812 1.00 0.00 C ATOM 227 CG PHE A 14 93.603 3.026 -4.238 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.695 4.137 -5.061 1.00 0.00 C ATOM 229 CD2 PHE A 14 93.931 1.784 -4.757 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.106 4.013 -6.374 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.342 1.653 -6.070 1.00 0.00 C ATOM 232 CZ PHE A 14 94.430 2.769 -6.880 1.00 0.00 C ATOM 0 H PHE A 14 92.829 3.244 -0.393 1.00 0.00 H new ATOM 0 HA PHE A 14 95.135 3.202 -1.931 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.864 2.189 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.259 3.795 -2.785 1.00 0.00 H new ATOM 0 HD1 PHE A 14 93.442 5.112 -4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 14 93.865 0.908 -4.128 1.00 0.00 H new ATOM 0 HE1 PHE A 14 94.174 4.887 -7.004 1.00 0.00 H new ATOM 0 HE2 PHE A 14 94.594 0.679 -6.463 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.751 2.669 -7.906 1.00 0.00 H new ATOM 242 N TRP A 15 93.521 6.065 -2.262 1.00 0.00 N ATOM 243 CA TRP A 15 93.708 7.455 -2.692 1.00 0.00 C ATOM 244 C TRP A 15 94.822 8.134 -1.896 1.00 0.00 C ATOM 245 O TRP A 15 95.771 8.670 -2.464 1.00 0.00 O ATOM 246 CB TRP A 15 92.410 8.240 -2.545 1.00 0.00 C ATOM 247 CG TRP A 15 91.666 8.398 -3.833 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.459 7.442 -4.784 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.033 9.587 -4.313 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.735 7.964 -5.827 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.460 9.281 -5.561 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.895 10.881 -3.806 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.759 10.223 -6.310 1.00 0.00 C ATOM 254 CZ3 TRP A 15 90.199 11.816 -4.549 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.639 11.483 -5.789 1.00 0.00 C ATOM 0 H TRP A 15 92.590 5.851 -1.904 1.00 0.00 H new ATOM 0 HA TRP A 15 93.997 7.441 -3.743 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.768 7.736 -1.822 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.634 9.227 -2.139 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.813 6.423 -4.725 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.448 7.455 -6.663 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.324 11.146 -2.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.326 9.969 -7.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 90.085 12.820 -4.167 1.00 0.00 H new ATOM 0 HH2 TRP A 15 89.101 12.236 -6.346 1.00 0.00 H new ATOM 266 N GLU A 16 94.701 8.080 -0.578 1.00 0.00 N ATOM 267 CA GLU A 16 95.698 8.658 0.326 1.00 0.00 C ATOM 268 C GLU A 16 97.078 8.031 0.091 1.00 0.00 C ATOM 269 O GLU A 16 98.117 8.664 0.305 1.00 0.00 O ATOM 270 CB GLU A 16 95.275 8.458 1.782 1.00 0.00 C ATOM 271 CG GLU A 16 94.323 9.528 2.291 1.00 0.00 C ATOM 272 CD GLU A 16 95.049 10.692 2.939 1.00 0.00 C ATOM 273 OE1 GLU A 16 95.862 10.449 3.855 1.00 0.00 O ATOM 274 OE2 GLU A 16 94.804 11.847 2.529 1.00 0.00 O ATOM 0 H GLU A 16 93.915 7.638 -0.102 1.00 0.00 H new ATOM 0 HA GLU A 16 95.764 9.726 0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.799 7.482 1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.165 8.445 2.412 1.00 0.00 H new ATOM 0 HG2 GLU A 16 93.719 9.897 1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 16 93.636 9.085 3.013 1.00 0.00 H new ATOM 281 N ILE A 17 97.048 6.810 -0.435 1.00 0.00 N ATOM 282 CA ILE A 17 98.260 6.079 -0.791 1.00 0.00 C ATOM 283 C ILE A 17 98.823 6.603 -2.109 1.00 0.00 C ATOM 284 O ILE A 17 100.009 6.903 -2.219 1.00 0.00 O ATOM 285 CB ILE A 17 98.013 4.554 -0.883 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.033 3.937 0.517 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.056 3.878 -1.767 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.367 2.581 0.593 1.00 0.00 C ATOM 0 H ILE A 17 96.185 6.301 -0.626 1.00 0.00 H new ATOM 0 HA ILE A 17 98.987 6.244 0.004 1.00 0.00 H new ATOM 0 HB ILE A 17 97.034 4.395 -1.334 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.067 3.843 0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.536 4.615 1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.856 2.807 -1.812 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.009 4.299 -2.772 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.049 4.044 -1.350 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.420 2.206 1.615 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.323 2.671 0.293 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.878 1.887 -0.075 1.00 0.00 H new ATOM 300 N LEU A 18 97.945 6.697 -3.103 1.00 0.00 N ATOM 301 CA LEU A 18 98.303 7.169 -4.433 1.00 0.00 C ATOM 302 C LEU A 18 98.658 8.642 -4.407 1.00 0.00 C ATOM 303 O LEU A 18 99.550 9.093 -5.126 1.00 0.00 O ATOM 304 CB LEU A 18 97.129 6.952 -5.394 1.00 0.00 C ATOM 305 CG LEU A 18 97.068 5.579 -6.067 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.222 5.410 -7.041 1.00 0.00 C ATOM 307 CD2 LEU A 18 97.076 4.472 -5.025 1.00 0.00 C ATOM 0 H LEU A 18 96.961 6.446 -3.006 1.00 0.00 H new ATOM 0 HA LEU A 18 99.171 6.604 -4.772 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.200 7.109 -4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 18 97.173 7.715 -6.171 1.00 0.00 H new ATOM 0 HG LEU A 18 96.136 5.512 -6.628 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.162 4.428 -7.510 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.167 6.182 -7.808 1.00 0.00 H new ATOM 0 HD13 LEU A 18 99.167 5.499 -6.505 1.00 0.00 H new ATOM 0 HD21 LEU A 18 97.032 3.503 -5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.990 4.535 -4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 18 96.212 4.583 -4.370 1.00 0.00 H new ATOM 319 N HIS A 19 97.954 9.391 -3.576 1.00 0.00 N ATOM 320 CA HIS A 19 98.199 10.811 -3.461 1.00 0.00 C ATOM 321 C HIS A 19 99.556 11.060 -2.829 1.00 0.00 C ATOM 322 O HIS A 19 100.428 11.662 -3.454 1.00 0.00 O ATOM 323 CB HIS A 19 97.101 11.483 -2.636 1.00 0.00 C ATOM 324 CG HIS A 19 96.760 12.863 -3.111 1.00 0.00 C ATOM 325 ND1 HIS A 19 97.674 13.698 -3.720 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.595 13.553 -3.067 1.00 0.00 C ATOM 327 CE1 HIS A 19 97.086 14.841 -4.029 1.00 0.00 C ATOM 328 NE2 HIS A 19 95.825 14.778 -3.644 1.00 0.00 N ATOM 0 H HIS A 19 97.211 9.037 -2.974 1.00 0.00 H new ATOM 0 HA HIS A 19 98.191 11.243 -4.462 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.204 10.864 -2.666 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.419 11.533 -1.595 1.00 0.00 H new ATOM 0 HD2 HIS A 19 94.659 13.205 -2.655 1.00 0.00 H new ATOM 0 HE1 HIS A 19 97.557 15.683 -4.514 1.00 0.00 H new ATOM 0 HE2 HIS A 19 95.133 15.519 -3.757 1.00 0.00 H new ATOM 337 N LEU A 20 99.722 10.592 -1.582 1.00 0.00 N ATOM 338 CA LEU A 20 100.976 10.762 -0.832 1.00 0.00 C ATOM 339 C LEU A 20 101.920 11.784 -1.494 1.00 0.00 C ATOM 340 O LEU A 20 103.077 11.474 -1.838 1.00 0.00 O ATOM 341 CB LEU A 20 101.666 9.412 -0.656 1.00 0.00 C ATOM 342 CG LEU A 20 101.159 8.588 0.531 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.944 7.296 0.666 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.231 9.399 1.817 1.00 0.00 C ATOM 0 H LEU A 20 98.998 10.089 -1.069 1.00 0.00 H new ATOM 0 HA LEU A 20 100.723 11.163 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.535 8.830 -1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.736 9.579 -0.535 1.00 0.00 H new ATOM 0 HG LEU A 20 100.116 8.332 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.566 6.728 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.833 6.706 -0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.998 7.525 0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.866 8.796 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.264 9.691 2.006 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.614 10.292 1.719 1.00 0.00 H new ATOM 356 N PRO A 21 101.433 13.034 -1.670 1.00 0.00 N ATOM 357 CA PRO A 21 102.210 14.104 -2.291 1.00 0.00 C ATOM 358 C PRO A 21 103.632 14.157 -1.777 1.00 0.00 C ATOM 359 O PRO A 21 103.905 14.829 -0.786 1.00 0.00 O ATOM 360 CB PRO A 21 101.450 15.369 -1.897 1.00 0.00 C ATOM 361 CG PRO A 21 100.037 14.925 -1.766 1.00 0.00 C ATOM 362 CD PRO A 21 100.088 13.506 -1.263 1.00 0.00 C ATOM 0 HA PRO A 21 102.304 13.966 -3.368 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.825 15.783 -0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.554 16.147 -2.653 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.491 15.564 -1.073 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.521 14.980 -2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.958 13.460 -0.182 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.300 12.897 -1.705 1.00 0.00 H new ATOM 370 N ASN A 22 104.530 13.463 -2.482 1.00 0.00 N ATOM 371 CA ASN A 22 105.953 13.421 -2.148 1.00 0.00 C ATOM 372 C ASN A 22 106.427 11.990 -2.082 1.00 0.00 C ATOM 373 O ASN A 22 107.367 11.614 -2.782 1.00 0.00 O ATOM 374 CB ASN A 22 106.288 14.127 -0.825 1.00 0.00 C ATOM 375 CG ASN A 22 106.510 15.618 -1.007 1.00 0.00 C ATOM 376 OD1 ASN A 22 107.320 16.040 -1.832 1.00 0.00 O ATOM 377 ND2 ASN A 22 105.790 16.423 -0.235 1.00 0.00 N ATOM 0 H ASN A 22 104.287 12.912 -3.305 1.00 0.00 H new ATOM 0 HA ASN A 22 106.470 13.961 -2.941 1.00 0.00 H new ATOM 0 HB2 ASN A 22 105.477 13.967 -0.115 1.00 0.00 H new ATOM 0 HB3 ASN A 22 107.183 13.679 -0.393 1.00 0.00 H new ATOM 0 HD21 ASN A 22 105.897 17.434 -0.313 1.00 0.00 H new ATOM 0 HD22 ASN A 22 105.130 16.030 0.436 1.00 0.00 H new ATOM 384 N LEU A 23 105.807 11.198 -1.203 1.00 0.00 N ATOM 385 CA LEU A 23 106.212 9.808 -1.019 1.00 0.00 C ATOM 386 C LEU A 23 106.726 9.206 -2.307 1.00 0.00 C ATOM 387 O LEU A 23 106.205 9.491 -3.385 1.00 0.00 O ATOM 388 CB LEU A 23 105.063 8.959 -0.478 1.00 0.00 C ATOM 389 CG LEU A 23 105.448 7.520 -0.109 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.330 7.286 1.389 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.579 6.529 -0.860 1.00 0.00 C ATOM 0 H LEU A 23 105.029 11.495 -0.614 1.00 0.00 H new ATOM 0 HA LEU A 23 107.020 9.810 -0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.652 9.448 0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.269 8.928 -1.224 1.00 0.00 H new ATOM 0 HG LEU A 23 106.488 7.369 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.609 6.258 1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.994 7.970 1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.302 7.462 1.705 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.866 5.514 -0.586 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.533 6.693 -0.601 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.713 6.667 -1.933 1.00 0.00 H new ATOM 403 N ASN A 24 107.724 8.342 -2.190 1.00 0.00 N ATOM 404 CA ASN A 24 108.254 7.675 -3.370 1.00 0.00 C ATOM 405 C ASN A 24 107.072 7.078 -4.120 1.00 0.00 C ATOM 406 O ASN A 24 106.317 6.294 -3.548 1.00 0.00 O ATOM 407 CB ASN A 24 109.253 6.582 -2.978 1.00 0.00 C ATOM 408 CG ASN A 24 110.691 6.987 -3.241 1.00 0.00 C ATOM 409 OD1 ASN A 24 111.402 7.416 -2.333 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.126 6.850 -4.488 1.00 0.00 N ATOM 0 H ASN A 24 108.175 8.090 -1.310 1.00 0.00 H new ATOM 0 HA ASN A 24 108.790 8.385 -3.999 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.133 6.347 -1.920 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.028 5.672 -3.534 1.00 0.00 H new ATOM 0 HD21 ASN A 24 112.085 7.105 -4.725 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.501 6.490 -5.209 1.00 0.00 H new ATOM 417 N GLU A 25 106.879 7.440 -5.381 1.00 0.00 N ATOM 418 CA GLU A 25 105.751 6.910 -6.128 1.00 0.00 C ATOM 419 C GLU A 25 105.891 5.396 -6.274 1.00 0.00 C ATOM 420 O GLU A 25 104.903 4.666 -6.280 1.00 0.00 O ATOM 421 CB GLU A 25 105.636 7.629 -7.470 1.00 0.00 C ATOM 422 CG GLU A 25 106.811 7.379 -8.403 1.00 0.00 C ATOM 423 CD GLU A 25 107.902 8.424 -8.264 1.00 0.00 C ATOM 424 OE1 GLU A 25 107.638 9.604 -8.576 1.00 0.00 O ATOM 425 OE2 GLU A 25 109.021 8.061 -7.845 1.00 0.00 O ATOM 0 H GLU A 25 107.476 8.085 -5.898 1.00 0.00 H new ATOM 0 HA GLU A 25 104.822 7.092 -5.588 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.718 7.312 -7.964 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.548 8.701 -7.291 1.00 0.00 H new ATOM 0 HG2 GLU A 25 107.229 6.394 -8.198 1.00 0.00 H new ATOM 0 HG3 GLU A 25 106.455 7.366 -9.433 1.00 0.00 H new ATOM 432 N GLU A 26 107.137 4.934 -6.304 1.00 0.00 N ATOM 433 CA GLU A 26 107.442 3.506 -6.346 1.00 0.00 C ATOM 434 C GLU A 26 106.992 2.882 -5.023 1.00 0.00 C ATOM 435 O GLU A 26 106.604 1.714 -4.951 1.00 0.00 O ATOM 436 CB GLU A 26 108.938 3.272 -6.562 1.00 0.00 C ATOM 437 CG GLU A 26 109.273 1.862 -7.022 1.00 0.00 C ATOM 438 CD GLU A 26 110.669 1.432 -6.616 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.638 1.860 -7.279 1.00 0.00 O ATOM 440 OE2 GLU A 26 110.794 0.669 -5.636 1.00 0.00 O ATOM 0 H GLU A 26 107.961 5.535 -6.300 1.00 0.00 H new ATOM 0 HA GLU A 26 106.915 3.044 -7.180 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.306 3.983 -7.301 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.467 3.477 -5.632 1.00 0.00 H new ATOM 0 HG2 GLU A 26 108.546 1.165 -6.604 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.181 1.806 -8.107 1.00 0.00 H new ATOM 447 N GLN A 27 106.969 3.740 -4.004 1.00 0.00 N ATOM 448 CA GLN A 27 106.482 3.372 -2.686 1.00 0.00 C ATOM 449 C GLN A 27 104.959 3.325 -2.736 1.00 0.00 C ATOM 450 O GLN A 27 104.324 2.441 -2.158 1.00 0.00 O ATOM 451 CB GLN A 27 106.961 4.363 -1.621 1.00 0.00 C ATOM 452 CG GLN A 27 107.953 3.764 -0.639 1.00 0.00 C ATOM 453 CD GLN A 27 109.187 3.211 -1.324 1.00 0.00 C ATOM 454 OE1 GLN A 27 110.053 3.964 -1.771 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.274 1.889 -1.411 1.00 0.00 N ATOM 0 H GLN A 27 107.288 4.706 -4.074 1.00 0.00 H new ATOM 0 HA GLN A 27 106.877 2.394 -2.411 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.421 5.219 -2.114 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.098 4.738 -1.071 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.252 4.526 0.081 1.00 0.00 H new ATOM 0 HG3 GLN A 27 107.466 2.967 -0.076 1.00 0.00 H new ATOM 0 HE21 GLN A 27 108.533 1.303 -1.027 1.00 0.00 H new ATOM 0 HE22 GLN A 27 110.082 1.460 -1.862 1.00 0.00 H new ATOM 464 N ARG A 28 104.386 4.288 -3.462 1.00 0.00 N ATOM 465 CA ARG A 28 102.940 4.374 -3.626 1.00 0.00 C ATOM 466 C ARG A 28 102.425 3.139 -4.351 1.00 0.00 C ATOM 467 O ARG A 28 101.600 2.398 -3.819 1.00 0.00 O ATOM 468 CB ARG A 28 102.560 5.637 -4.410 1.00 0.00 C ATOM 469 CG ARG A 28 102.784 6.924 -3.630 1.00 0.00 C ATOM 470 CD ARG A 28 101.735 7.984 -3.940 1.00 0.00 C ATOM 471 NE ARG A 28 102.123 8.844 -5.053 1.00 0.00 N ATOM 472 CZ ARG A 28 103.068 9.779 -4.977 1.00 0.00 C ATOM 473 NH1 ARG A 28 103.730 9.973 -3.843 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.347 10.528 -6.036 1.00 0.00 N ATOM 0 H ARG A 28 104.907 5.020 -3.946 1.00 0.00 H new ATOM 0 HA ARG A 28 102.482 4.427 -2.638 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.143 5.673 -5.331 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.511 5.574 -4.699 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.770 6.705 -2.562 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.774 7.318 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.789 7.497 -4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.568 8.596 -3.053 1.00 0.00 H new ATOM 0 HE ARG A 28 101.641 8.722 -5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 28 103.516 9.404 -3.024 1.00 0.00 H new ATOM 0 HH12 ARG A 28 104.453 10.691 -3.791 1.00 0.00 H new ATOM 0 HH21 ARG A 28 102.838 10.388 -6.908 1.00 0.00 H new ATOM 0 HH22 ARG A 28 104.071 11.244 -5.978 1.00 0.00 H new ATOM 488 N ASN A 29 102.928 2.911 -5.563 1.00 0.00 N ATOM 489 CA ASN A 29 102.530 1.753 -6.351 1.00 0.00 C ATOM 490 C ASN A 29 102.714 0.476 -5.543 1.00 0.00 C ATOM 491 O ASN A 29 101.803 -0.347 -5.450 1.00 0.00 O ATOM 492 CB ASN A 29 103.349 1.680 -7.638 1.00 0.00 C ATOM 493 CG ASN A 29 102.587 1.010 -8.764 1.00 0.00 C ATOM 494 OD1 ASN A 29 101.444 1.364 -9.052 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.217 0.034 -9.405 1.00 0.00 N ATOM 0 H ASN A 29 103.612 3.515 -6.018 1.00 0.00 H new ATOM 0 HA ASN A 29 101.476 1.856 -6.611 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.634 2.687 -7.943 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.272 1.131 -7.449 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.754 -0.456 -10.170 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.165 -0.227 -9.132 1.00 0.00 H new ATOM 502 N GLY A 30 103.894 0.323 -4.941 1.00 0.00 N ATOM 503 CA GLY A 30 104.157 -0.851 -4.131 1.00 0.00 C ATOM 504 C GLY A 30 103.130 -1.005 -3.028 1.00 0.00 C ATOM 505 O GLY A 30 102.773 -2.121 -2.646 1.00 0.00 O ATOM 0 H GLY A 30 104.665 0.988 -5.001 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.150 -1.739 -4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.153 -0.778 -3.695 1.00 0.00 H new ATOM 509 N PHE A 31 102.644 0.127 -2.527 1.00 0.00 N ATOM 510 CA PHE A 31 101.639 0.132 -1.473 1.00 0.00 C ATOM 511 C PHE A 31 100.297 -0.366 -2.014 1.00 0.00 C ATOM 512 O PHE A 31 99.556 -1.066 -1.324 1.00 0.00 O ATOM 513 CB PHE A 31 101.501 1.546 -0.889 1.00 0.00 C ATOM 514 CG PHE A 31 102.390 1.786 0.304 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.439 0.860 1.326 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.175 2.928 0.402 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.247 1.050 2.425 1.00 0.00 C ATOM 518 CE2 PHE A 31 103.989 3.129 1.502 1.00 0.00 C ATOM 519 CZ PHE A 31 104.026 2.189 2.515 1.00 0.00 C ATOM 0 H PHE A 31 102.932 1.055 -2.837 1.00 0.00 H new ATOM 0 HA PHE A 31 101.955 -0.543 -0.678 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.738 2.276 -1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.463 1.713 -0.600 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.832 -0.031 1.263 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.149 3.665 -0.387 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.272 0.312 3.213 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.596 4.020 1.570 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.662 2.344 3.374 1.00 0.00 H new ATOM 529 N ILE A 32 99.995 0.005 -3.256 1.00 0.00 N ATOM 530 CA ILE A 32 98.741 -0.400 -3.900 1.00 0.00 C ATOM 531 C ILE A 32 98.696 -1.908 -4.139 1.00 0.00 C ATOM 532 O ILE A 32 97.656 -2.544 -3.961 1.00 0.00 O ATOM 533 CB ILE A 32 98.510 0.297 -5.264 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.204 1.658 -5.337 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.021 0.456 -5.526 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.046 2.336 -6.680 1.00 0.00 C ATOM 0 H ILE A 32 100.599 0.585 -3.839 1.00 0.00 H new ATOM 0 HA ILE A 32 97.957 -0.097 -3.207 1.00 0.00 H new ATOM 0 HB ILE A 32 98.949 -0.338 -6.034 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.800 2.307 -4.560 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.265 1.529 -5.125 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.871 0.947 -6.487 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.548 -0.526 -5.542 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.575 1.061 -4.736 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.561 3.296 -6.666 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.475 1.706 -7.459 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.987 2.495 -6.885 1.00 0.00 H new ATOM 548 N GLN A 33 99.822 -2.470 -4.564 1.00 0.00 N ATOM 549 CA GLN A 33 99.902 -3.899 -4.851 1.00 0.00 C ATOM 550 C GLN A 33 99.846 -4.733 -3.575 1.00 0.00 C ATOM 551 O GLN A 33 99.061 -5.682 -3.478 1.00 0.00 O ATOM 552 CB GLN A 33 101.187 -4.210 -5.623 1.00 0.00 C ATOM 553 CG GLN A 33 101.348 -3.390 -6.893 1.00 0.00 C ATOM 554 CD GLN A 33 102.788 -3.324 -7.366 1.00 0.00 C ATOM 555 OE1 GLN A 33 103.717 -3.288 -6.559 1.00 0.00 O ATOM 556 NE2 GLN A 33 102.979 -3.306 -8.680 1.00 0.00 N ATOM 0 H GLN A 33 100.692 -1.959 -4.718 1.00 0.00 H new ATOM 0 HA GLN A 33 99.039 -4.163 -5.462 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.044 -4.030 -4.973 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.199 -5.269 -5.880 1.00 0.00 H new ATOM 0 HG2 GLN A 33 100.730 -3.822 -7.681 1.00 0.00 H new ATOM 0 HG3 GLN A 33 100.980 -2.379 -6.717 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.179 -3.337 -9.312 1.00 0.00 H new ATOM 0 HE22 GLN A 33 103.926 -3.261 -9.057 1.00 0.00 H new ATOM 565 N SER A 34 100.673 -4.374 -2.597 1.00 0.00 N ATOM 566 CA SER A 34 100.712 -5.092 -1.329 1.00 0.00 C ATOM 567 C SER A 34 99.368 -4.998 -0.617 1.00 0.00 C ATOM 568 O SER A 34 98.909 -5.962 -0.004 1.00 0.00 O ATOM 569 CB SER A 34 101.828 -4.533 -0.440 1.00 0.00 C ATOM 570 OG SER A 34 102.846 -5.498 -0.235 1.00 0.00 O ATOM 0 H SER A 34 101.324 -3.591 -2.659 1.00 0.00 H new ATOM 0 HA SER A 34 100.918 -6.143 -1.532 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.254 -3.642 -0.902 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.414 -4.227 0.521 1.00 0.00 H new ATOM 0 HG SER A 34 103.548 -5.118 0.334 1.00 0.00 H new ATOM 576 N LEU A 35 98.747 -3.828 -0.701 1.00 0.00 N ATOM 577 CA LEU A 35 97.457 -3.596 -0.065 1.00 0.00 C ATOM 578 C LEU A 35 96.332 -4.321 -0.798 1.00 0.00 C ATOM 579 O LEU A 35 95.576 -5.076 -0.189 1.00 0.00 O ATOM 580 CB LEU A 35 97.156 -2.097 -0.011 1.00 0.00 C ATOM 581 CG LEU A 35 95.744 -1.736 0.457 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.435 -2.415 1.782 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.588 -0.226 0.577 1.00 0.00 C ATOM 0 H LEU A 35 99.118 -3.023 -1.205 1.00 0.00 H new ATOM 0 HA LEU A 35 97.513 -3.993 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.876 -1.621 0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.312 -1.675 -1.004 1.00 0.00 H new ATOM 0 HG LEU A 35 95.032 -2.093 -0.287 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.428 -2.148 2.101 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.503 -3.496 1.661 1.00 0.00 H new ATOM 0 HD13 LEU A 35 96.153 -2.088 2.534 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.578 0.010 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.308 0.158 1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.767 0.237 -0.394 1.00 0.00 H new ATOM 595 N LYS A 36 96.201 -4.072 -2.101 1.00 0.00 N ATOM 596 CA LYS A 36 95.133 -4.698 -2.874 1.00 0.00 C ATOM 597 C LYS A 36 95.152 -6.218 -2.711 1.00 0.00 C ATOM 598 O LYS A 36 94.160 -6.803 -2.276 1.00 0.00 O ATOM 599 CB LYS A 36 95.221 -4.306 -4.357 1.00 0.00 C ATOM 600 CG LYS A 36 96.404 -4.908 -5.098 1.00 0.00 C ATOM 601 CD LYS A 36 96.577 -4.289 -6.475 1.00 0.00 C ATOM 602 CE LYS A 36 96.848 -5.349 -7.532 1.00 0.00 C ATOM 603 NZ LYS A 36 95.697 -6.281 -7.696 1.00 0.00 N ATOM 0 H LYS A 36 96.810 -3.452 -2.634 1.00 0.00 H new ATOM 0 HA LYS A 36 94.184 -4.331 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 36 94.302 -4.612 -4.856 1.00 0.00 H new ATOM 0 HB3 LYS A 36 95.277 -3.220 -4.430 1.00 0.00 H new ATOM 0 HG2 LYS A 36 97.313 -4.759 -4.515 1.00 0.00 H new ATOM 0 HG3 LYS A 36 96.262 -5.984 -5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 36 95.679 -3.731 -6.740 1.00 0.00 H new ATOM 0 HD3 LYS A 36 97.401 -3.576 -6.454 1.00 0.00 H new ATOM 0 HE2 LYS A 36 97.061 -4.865 -8.485 1.00 0.00 H new ATOM 0 HE3 LYS A 36 97.737 -5.916 -7.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 95.698 -6.667 -8.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 95.781 -7.060 -7.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 94.808 -5.768 -7.529 1.00 0.00 H new ATOM 617 N ASP A 37 96.258 -6.867 -3.073 1.00 0.00 N ATOM 618 CA ASP A 37 96.342 -8.319 -2.968 1.00 0.00 C ATOM 619 C ASP A 37 96.153 -8.796 -1.530 1.00 0.00 C ATOM 620 O ASP A 37 95.855 -9.966 -1.294 1.00 0.00 O ATOM 621 CB ASP A 37 97.686 -8.810 -3.508 1.00 0.00 C ATOM 622 CG ASP A 37 97.681 -8.964 -5.016 1.00 0.00 C ATOM 623 OD1 ASP A 37 96.905 -9.800 -5.526 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.453 -8.249 -5.688 1.00 0.00 O ATOM 0 H ASP A 37 97.097 -6.415 -3.437 1.00 0.00 H new ATOM 0 HA ASP A 37 95.534 -8.739 -3.567 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.469 -8.108 -3.220 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.931 -9.767 -3.048 1.00 0.00 H new ATOM 629 N ASP A 38 96.330 -7.893 -0.571 1.00 0.00 N ATOM 630 CA ASP A 38 96.177 -8.248 0.834 1.00 0.00 C ATOM 631 C ASP A 38 95.393 -7.181 1.597 1.00 0.00 C ATOM 632 O ASP A 38 95.950 -6.158 1.994 1.00 0.00 O ATOM 633 CB ASP A 38 97.548 -8.448 1.481 1.00 0.00 C ATOM 634 CG ASP A 38 97.629 -9.743 2.266 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.949 -9.848 3.308 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.370 -10.653 1.837 1.00 0.00 O ATOM 0 H ASP A 38 96.577 -6.918 -0.739 1.00 0.00 H new ATOM 0 HA ASP A 38 95.615 -9.181 0.882 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.316 -8.445 0.708 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.760 -7.609 2.144 1.00 0.00 H new ATOM 641 N PRO A 39 94.085 -7.410 1.820 1.00 0.00 N ATOM 642 CA PRO A 39 93.235 -6.464 2.547 1.00 0.00 C ATOM 643 C PRO A 39 93.580 -6.411 4.031 1.00 0.00 C ATOM 644 O PRO A 39 93.518 -5.354 4.656 1.00 0.00 O ATOM 645 CB PRO A 39 91.824 -7.018 2.343 1.00 0.00 C ATOM 646 CG PRO A 39 92.019 -8.475 2.100 1.00 0.00 C ATOM 647 CD PRO A 39 93.339 -8.608 1.390 1.00 0.00 C ATOM 0 HA PRO A 39 93.357 -5.443 2.186 1.00 0.00 H new ATOM 0 HB2 PRO A 39 91.200 -6.843 3.219 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.329 -6.539 1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 39 92.024 -9.029 3.039 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.208 -8.881 1.495 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.856 -9.525 1.672 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.212 -8.634 0.308 1.00 0.00 H new ATOM 655 N SER A 40 93.956 -7.557 4.587 1.00 0.00 N ATOM 656 CA SER A 40 94.324 -7.634 5.996 1.00 0.00 C ATOM 657 C SER A 40 95.573 -6.798 6.273 1.00 0.00 C ATOM 658 O SER A 40 95.864 -6.460 7.420 1.00 0.00 O ATOM 659 CB SER A 40 94.569 -9.089 6.401 1.00 0.00 C ATOM 660 OG SER A 40 94.658 -9.219 7.809 1.00 0.00 O ATOM 0 H SER A 40 94.014 -8.443 4.085 1.00 0.00 H new ATOM 0 HA SER A 40 93.500 -7.235 6.587 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.760 -9.715 6.025 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.490 -9.448 5.941 1.00 0.00 H new ATOM 0 HG SER A 40 94.813 -10.158 8.042 1.00 0.00 H new ATOM 666 N GLN A 41 96.307 -6.471 5.212 1.00 0.00 N ATOM 667 CA GLN A 41 97.525 -5.679 5.331 1.00 0.00 C ATOM 668 C GLN A 41 97.217 -4.182 5.398 1.00 0.00 C ATOM 669 O GLN A 41 98.099 -3.375 5.686 1.00 0.00 O ATOM 670 CB GLN A 41 98.446 -5.966 4.145 1.00 0.00 C ATOM 671 CG GLN A 41 99.163 -7.303 4.241 1.00 0.00 C ATOM 672 CD GLN A 41 100.437 -7.342 3.418 1.00 0.00 C ATOM 673 OE1 GLN A 41 101.500 -7.711 3.917 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.337 -6.958 2.151 1.00 0.00 N ATOM 0 H GLN A 41 96.077 -6.745 4.257 1.00 0.00 H new ATOM 0 HA GLN A 41 98.021 -5.961 6.260 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.860 -5.943 3.226 1.00 0.00 H new ATOM 0 HB3 GLN A 41 99.187 -5.170 4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 41 99.402 -7.509 5.284 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.494 -8.095 3.905 1.00 0.00 H new ATOM 0 HE21 GLN A 41 99.436 -6.660 1.778 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.161 -6.961 1.550 1.00 0.00 H new ATOM 683 N SER A 42 95.965 -3.820 5.121 1.00 0.00 N ATOM 684 CA SER A 42 95.526 -2.421 5.138 1.00 0.00 C ATOM 685 C SER A 42 96.192 -1.607 6.249 1.00 0.00 C ATOM 686 O SER A 42 96.467 -0.421 6.075 1.00 0.00 O ATOM 687 CB SER A 42 94.007 -2.352 5.296 1.00 0.00 C ATOM 688 OG SER A 42 93.549 -3.310 6.235 1.00 0.00 O ATOM 0 H SER A 42 95.228 -4.483 4.879 1.00 0.00 H new ATOM 0 HA SER A 42 95.827 -1.983 4.187 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.717 -1.353 5.620 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.529 -2.526 4.332 1.00 0.00 H new ATOM 0 HG SER A 42 93.289 -4.130 5.765 1.00 0.00 H new ATOM 694 N ALA A 43 96.450 -2.240 7.389 1.00 0.00 N ATOM 695 CA ALA A 43 97.082 -1.552 8.511 1.00 0.00 C ATOM 696 C ALA A 43 98.550 -1.259 8.220 1.00 0.00 C ATOM 697 O ALA A 43 99.012 -0.129 8.372 1.00 0.00 O ATOM 698 CB ALA A 43 96.948 -2.379 9.780 1.00 0.00 C ATOM 0 H ALA A 43 96.233 -3.222 7.561 1.00 0.00 H new ATOM 0 HA ALA A 43 96.571 -0.600 8.655 1.00 0.00 H new ATOM 0 HB1 ALA A 43 97.424 -1.854 10.608 1.00 0.00 H new ATOM 0 HB2 ALA A 43 95.892 -2.531 10.005 1.00 0.00 H new ATOM 0 HB3 ALA A 43 97.432 -3.345 9.637 1.00 0.00 H new ATOM 704 N ASN A 44 99.272 -2.287 7.790 1.00 0.00 N ATOM 705 CA ASN A 44 100.686 -2.151 7.465 1.00 0.00 C ATOM 706 C ASN A 44 100.873 -1.252 6.252 1.00 0.00 C ATOM 707 O ASN A 44 101.871 -0.553 6.135 1.00 0.00 O ATOM 708 CB ASN A 44 101.304 -3.524 7.195 1.00 0.00 C ATOM 709 CG ASN A 44 102.820 -3.486 7.185 1.00 0.00 C ATOM 710 OD1 ASN A 44 103.464 -3.661 8.219 1.00 0.00 O ATOM 711 ND2 ASN A 44 103.399 -3.255 6.012 1.00 0.00 N ATOM 0 H ASN A 44 98.899 -3.227 7.658 1.00 0.00 H new ATOM 0 HA ASN A 44 101.190 -1.697 8.318 1.00 0.00 H new ATOM 0 HB2 ASN A 44 100.966 -4.227 7.956 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.947 -3.897 6.235 1.00 0.00 H new ATOM 0 HD21 ASN A 44 104.416 -3.217 5.944 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.827 -3.115 5.179 1.00 0.00 H new ATOM 718 N LEU A 45 99.914 -1.280 5.344 1.00 0.00 N ATOM 719 CA LEU A 45 99.987 -0.464 4.142 1.00 0.00 C ATOM 720 C LEU A 45 99.617 0.993 4.430 1.00 0.00 C ATOM 721 O LEU A 45 100.370 1.914 4.108 1.00 0.00 O ATOM 722 CB LEU A 45 99.069 -1.042 3.062 1.00 0.00 C ATOM 723 CG LEU A 45 99.592 -2.304 2.362 1.00 0.00 C ATOM 724 CD1 LEU A 45 100.485 -1.930 1.196 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.348 -3.198 3.335 1.00 0.00 C ATOM 0 H LEU A 45 99.076 -1.857 5.414 1.00 0.00 H new ATOM 0 HA LEU A 45 101.017 -0.479 3.785 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.104 -1.271 3.514 1.00 0.00 H new ATOM 0 HB3 LEU A 45 98.894 -0.274 2.308 1.00 0.00 H new ATOM 0 HG LEU A 45 98.733 -2.859 1.986 1.00 0.00 H new ATOM 0 HD11 LEU A 45 100.848 -2.836 0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 45 99.918 -1.336 0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.333 -1.349 1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.707 -4.084 2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.196 -2.652 3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.683 -3.499 4.144 1.00 0.00 H new ATOM 737 N LEU A 46 98.439 1.190 5.016 1.00 0.00 N ATOM 738 CA LEU A 46 97.938 2.529 5.320 1.00 0.00 C ATOM 739 C LEU A 46 98.796 3.277 6.342 1.00 0.00 C ATOM 740 O LEU A 46 99.271 4.378 6.062 1.00 0.00 O ATOM 741 CB LEU A 46 96.494 2.448 5.823 1.00 0.00 C ATOM 742 CG LEU A 46 95.632 3.675 5.517 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.176 3.402 5.862 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.145 4.889 6.278 1.00 0.00 C ATOM 0 H LEU A 46 97.810 0.436 5.291 1.00 0.00 H new ATOM 0 HA LEU A 46 97.984 3.095 4.390 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.020 1.571 5.382 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.509 2.293 6.902 1.00 0.00 H new ATOM 0 HG LEU A 46 95.698 3.886 4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.577 4.285 5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 46 93.814 2.559 5.273 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.092 3.166 6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.521 5.753 6.049 1.00 0.00 H new ATOM 0 HD22 LEU A 46 96.109 4.689 7.349 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.173 5.096 5.982 1.00 0.00 H new ATOM 756 N ALA A 47 98.971 2.708 7.533 1.00 0.00 N ATOM 757 CA ALA A 47 99.746 3.372 8.580 1.00 0.00 C ATOM 758 C ALA A 47 101.213 3.550 8.202 1.00 0.00 C ATOM 759 O ALA A 47 101.757 4.648 8.316 1.00 0.00 O ATOM 760 CB ALA A 47 99.632 2.602 9.886 1.00 0.00 C ATOM 0 H ALA A 47 98.591 1.799 7.796 1.00 0.00 H new ATOM 0 HA ALA A 47 99.324 4.369 8.704 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.213 3.106 10.658 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.587 2.556 10.191 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.014 1.591 9.747 1.00 0.00 H new ATOM 766 N GLU A 48 101.857 2.475 7.763 1.00 0.00 N ATOM 767 CA GLU A 48 103.265 2.542 7.386 1.00 0.00 C ATOM 768 C GLU A 48 103.472 3.553 6.262 1.00 0.00 C ATOM 769 O GLU A 48 104.442 4.312 6.272 1.00 0.00 O ATOM 770 CB GLU A 48 103.778 1.146 7.001 1.00 0.00 C ATOM 771 CG GLU A 48 104.556 1.078 5.697 1.00 0.00 C ATOM 772 CD GLU A 48 105.928 1.718 5.802 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.787 1.165 6.521 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.144 2.772 5.167 1.00 0.00 O ATOM 0 H GLU A 48 101.432 1.554 7.660 1.00 0.00 H new ATOM 0 HA GLU A 48 103.847 2.885 8.242 1.00 0.00 H new ATOM 0 HB2 GLU A 48 104.415 0.776 7.805 1.00 0.00 H new ATOM 0 HB3 GLU A 48 102.926 0.470 6.933 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.667 0.036 5.399 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.986 1.575 4.912 1.00 0.00 H new ATOM 781 N ALA A 49 102.549 3.578 5.303 1.00 0.00 N ATOM 782 CA ALA A 49 102.641 4.522 4.198 1.00 0.00 C ATOM 783 C ALA A 49 102.371 5.936 4.698 1.00 0.00 C ATOM 784 O ALA A 49 103.002 6.899 4.260 1.00 0.00 O ATOM 785 CB ALA A 49 101.660 4.149 3.095 1.00 0.00 C ATOM 0 H ALA A 49 101.737 2.961 5.270 1.00 0.00 H new ATOM 0 HA ALA A 49 103.649 4.483 3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.742 4.865 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.890 3.149 2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.644 4.165 3.491 1.00 0.00 H new ATOM 791 N LYS A 50 101.428 6.042 5.630 1.00 0.00 N ATOM 792 CA LYS A 50 101.059 7.325 6.212 1.00 0.00 C ATOM 793 C LYS A 50 102.188 7.875 7.078 1.00 0.00 C ATOM 794 O LYS A 50 102.360 9.089 7.189 1.00 0.00 O ATOM 795 CB LYS A 50 99.779 7.177 7.044 1.00 0.00 C ATOM 796 CG LYS A 50 99.441 8.401 7.883 1.00 0.00 C ATOM 797 CD LYS A 50 99.374 9.659 7.033 1.00 0.00 C ATOM 798 CE LYS A 50 99.241 10.905 7.894 1.00 0.00 C ATOM 799 NZ LYS A 50 100.428 11.104 8.772 1.00 0.00 N ATOM 0 H LYS A 50 100.904 5.249 5.999 1.00 0.00 H new ATOM 0 HA LYS A 50 100.877 8.030 5.400 1.00 0.00 H new ATOM 0 HB2 LYS A 50 98.945 6.967 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 50 99.884 6.315 7.703 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.485 8.248 8.383 1.00 0.00 H new ATOM 0 HG3 LYS A 50 100.192 8.527 8.663 1.00 0.00 H new ATOM 0 HD2 LYS A 50 100.272 9.733 6.419 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.526 9.594 6.351 1.00 0.00 H new ATOM 0 HE2 LYS A 50 99.114 11.777 7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 50 98.344 10.827 8.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 100.131 11.080 9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 101.119 10.346 8.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 100.864 12.025 8.563 1.00 0.00 H new ATOM 813 N LYS A 51 102.968 6.978 7.676 1.00 0.00 N ATOM 814 CA LYS A 51 104.091 7.381 8.514 1.00 0.00 C ATOM 815 C LYS A 51 105.284 7.770 7.649 1.00 0.00 C ATOM 816 O LYS A 51 105.902 8.818 7.850 1.00 0.00 O ATOM 817 CB LYS A 51 104.479 6.249 9.467 1.00 0.00 C ATOM 818 CG LYS A 51 103.469 6.018 10.579 1.00 0.00 C ATOM 819 CD LYS A 51 103.835 4.808 11.426 1.00 0.00 C ATOM 820 CE LYS A 51 102.765 3.730 11.354 1.00 0.00 C ATOM 821 NZ LYS A 51 103.355 2.365 11.278 1.00 0.00 N ATOM 0 H LYS A 51 102.842 5.969 7.595 1.00 0.00 H new ATOM 0 HA LYS A 51 103.789 8.246 9.104 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.595 5.328 8.896 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.449 6.474 9.910 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.416 6.903 11.212 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.478 5.875 10.147 1.00 0.00 H new ATOM 0 HD2 LYS A 51 104.787 4.400 11.086 1.00 0.00 H new ATOM 0 HD3 LYS A 51 103.972 5.117 12.462 1.00 0.00 H new ATOM 0 HE2 LYS A 51 102.121 3.799 12.231 1.00 0.00 H new ATOM 0 HE3 LYS A 51 102.135 3.902 10.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 102.592 1.659 11.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 103.949 2.291 10.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 103.936 2.190 12.123 1.00 0.00 H new ATOM 835 N LEU A 52 105.599 6.914 6.681 1.00 0.00 N ATOM 836 CA LEU A 52 106.713 7.158 5.775 1.00 0.00 C ATOM 837 C LEU A 52 106.587 8.532 5.130 1.00 0.00 C ATOM 838 O LEU A 52 107.494 9.356 5.223 1.00 0.00 O ATOM 839 CB LEU A 52 106.769 6.076 4.695 1.00 0.00 C ATOM 840 CG LEU A 52 108.171 5.774 4.155 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.518 4.306 4.355 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.270 6.152 2.684 1.00 0.00 C ATOM 0 H LEU A 52 105.096 6.044 6.505 1.00 0.00 H new ATOM 0 HA LEU A 52 107.637 7.127 6.353 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.346 5.157 5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.133 6.380 3.864 1.00 0.00 H new ATOM 0 HG LEU A 52 108.890 6.374 4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.517 4.112 3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 52 108.491 4.067 5.418 1.00 0.00 H new ATOM 0 HD13 LEU A 52 107.795 3.686 3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.273 5.930 2.318 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.540 5.580 2.111 1.00 0.00 H new ATOM 0 HD23 LEU A 52 108.068 7.217 2.568 1.00 0.00 H new ATOM 854 N ASN A 53 105.448 8.777 4.487 1.00 0.00 N ATOM 855 CA ASN A 53 105.200 10.059 3.838 1.00 0.00 C ATOM 856 C ASN A 53 105.470 11.208 4.806 1.00 0.00 C ATOM 857 O ASN A 53 105.900 12.285 4.402 1.00 0.00 O ATOM 858 CB ASN A 53 103.757 10.125 3.318 1.00 0.00 C ATOM 859 CG ASN A 53 103.276 11.546 3.075 1.00 0.00 C ATOM 860 OD1 ASN A 53 102.821 12.225 3.995 1.00 0.00 O ATOM 861 ND2 ASN A 53 103.375 12.000 1.831 1.00 0.00 N ATOM 0 H ASN A 53 104.685 8.106 4.402 1.00 0.00 H new ATOM 0 HA ASN A 53 105.879 10.155 2.990 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.686 9.560 2.389 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.095 9.642 4.037 1.00 0.00 H new ATOM 0 HD21 ASN A 53 103.067 12.946 1.608 1.00 0.00 H new ATOM 0 HD22 ASN A 53 103.759 11.402 1.099 1.00 0.00 H new ATOM 868 N ASP A 54 105.232 10.965 6.087 1.00 0.00 N ATOM 869 CA ASP A 54 105.465 11.972 7.111 1.00 0.00 C ATOM 870 C ASP A 54 106.954 12.089 7.419 1.00 0.00 C ATOM 871 O ASP A 54 107.433 13.145 7.832 1.00 0.00 O ATOM 872 CB ASP A 54 104.690 11.626 8.384 1.00 0.00 C ATOM 873 CG ASP A 54 103.515 12.556 8.613 1.00 0.00 C ATOM 874 OD1 ASP A 54 102.624 12.613 7.739 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.486 13.228 9.665 1.00 0.00 O ATOM 0 H ASP A 54 104.877 10.077 6.442 1.00 0.00 H new ATOM 0 HA ASP A 54 105.112 12.932 6.734 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.330 10.599 8.320 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.362 11.676 9.241 1.00 0.00 H new ATOM 880 N ALA A 55 107.679 10.991 7.222 1.00 0.00 N ATOM 881 CA ALA A 55 109.113 10.961 7.486 1.00 0.00 C ATOM 882 C ALA A 55 109.922 11.588 6.349 1.00 0.00 C ATOM 883 O ALA A 55 110.974 12.181 6.588 1.00 0.00 O ATOM 884 CB ALA A 55 109.568 9.531 7.728 1.00 0.00 C ATOM 0 H ALA A 55 107.296 10.110 6.880 1.00 0.00 H new ATOM 0 HA ALA A 55 109.294 11.557 8.380 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.640 9.519 7.924 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.037 9.121 8.587 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.354 8.927 6.846 1.00 0.00 H new