USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 ASN : amide:sc= -0.713 K(o=-2.8,f=-7.6) USER MOD Set 1.2: A 33 GLN : amide:sc= -2.11 K(o=-2.8,f=-6.4!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.093) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.81 F(o=-5.7!,f=-4.8) USER MOD Single : A 22 ASN : amide:sc= -3.34! C(o=-3.3!,f=-6.5!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -2.32 K(o=-2.3,f=-8.5!) USER MOD Single : A 34 SER OG : rot 170:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 160:sc= -0.0131 (180deg=-0.15) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.0842 K(o=-0.084,f=-1.8!) USER MOD Single : A 42 SER OG : rot -83:sc= 1.1 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 131:sc= -3.04 (180deg=-8.35!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.645 0.847 0.804 1.00 0.00 N ATOM 182 CA GLN A 11 89.601 1.579 -0.459 1.00 0.00 C ATOM 183 C GLN A 11 90.231 2.958 -0.316 1.00 0.00 C ATOM 184 O GLN A 11 91.006 3.386 -1.173 1.00 0.00 O ATOM 185 CB GLN A 11 88.165 1.699 -0.966 1.00 0.00 C ATOM 186 CG GLN A 11 88.067 1.865 -2.474 1.00 0.00 C ATOM 187 CD GLN A 11 86.632 1.882 -2.965 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.234 1.057 -3.788 1.00 0.00 O ATOM 189 NE2 GLN A 11 85.846 2.824 -2.459 1.00 0.00 N ATOM 0 HA GLN A 11 90.180 1.015 -1.191 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.608 0.811 -0.669 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.687 2.551 -0.483 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.559 2.793 -2.767 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.605 1.052 -2.961 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.218 3.487 -1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 11 84.870 2.885 -2.750 1.00 0.00 H new ATOM 198 N ASN A 12 89.908 3.646 0.772 1.00 0.00 N ATOM 199 CA ASN A 12 90.457 4.972 1.021 1.00 0.00 C ATOM 200 C ASN A 12 91.980 4.946 0.970 1.00 0.00 C ATOM 201 O ASN A 12 92.611 5.900 0.507 1.00 0.00 O ATOM 202 CB ASN A 12 89.990 5.496 2.380 1.00 0.00 C ATOM 203 CG ASN A 12 89.397 6.889 2.293 1.00 0.00 C ATOM 204 OD1 ASN A 12 88.182 7.053 2.176 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.255 7.899 2.348 1.00 0.00 N ATOM 0 H ASN A 12 89.271 3.309 1.494 1.00 0.00 H new ATOM 0 HA ASN A 12 90.095 5.640 0.240 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.247 4.814 2.793 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.833 5.506 3.071 1.00 0.00 H new ATOM 0 HD21 ASN A 12 89.916 8.860 2.293 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.254 7.715 2.445 1.00 0.00 H new ATOM 212 N ALA A 13 92.571 3.857 1.459 1.00 0.00 N ATOM 213 CA ALA A 13 94.020 3.733 1.474 1.00 0.00 C ATOM 214 C ALA A 13 94.601 3.868 0.074 1.00 0.00 C ATOM 215 O ALA A 13 95.692 4.395 -0.098 1.00 0.00 O ATOM 216 CB ALA A 13 94.438 2.414 2.104 1.00 0.00 C ATOM 0 H ALA A 13 92.071 3.057 1.846 1.00 0.00 H new ATOM 0 HA ALA A 13 94.419 4.547 2.079 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.525 2.340 2.106 1.00 0.00 H new ATOM 0 HB2 ALA A 13 94.069 2.367 3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 13 94.019 1.588 1.530 1.00 0.00 H new ATOM 222 N PHE A 14 93.889 3.366 -0.927 1.00 0.00 N ATOM 223 CA PHE A 14 94.373 3.410 -2.304 1.00 0.00 C ATOM 224 C PHE A 14 94.734 4.824 -2.731 1.00 0.00 C ATOM 225 O PHE A 14 95.862 5.087 -3.146 1.00 0.00 O ATOM 226 CB PHE A 14 93.274 2.878 -3.220 1.00 0.00 C ATOM 227 CG PHE A 14 93.645 2.835 -4.675 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.777 4.006 -5.406 1.00 0.00 C ATOM 229 CD2 PHE A 14 93.854 1.625 -5.314 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.112 3.971 -6.744 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.189 1.583 -6.654 1.00 0.00 C ATOM 232 CZ PHE A 14 94.319 2.757 -7.370 1.00 0.00 C ATOM 0 H PHE A 14 92.977 2.924 -0.813 1.00 0.00 H new ATOM 0 HA PHE A 14 95.274 2.800 -2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.004 1.873 -2.897 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.387 3.500 -3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 14 93.615 4.958 -4.922 1.00 0.00 H new ATOM 0 HD2 PHE A 14 93.754 0.704 -4.759 1.00 0.00 H new ATOM 0 HE1 PHE A 14 94.212 4.891 -7.301 1.00 0.00 H new ATOM 0 HE2 PHE A 14 94.349 0.633 -7.141 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.582 2.726 -8.417 1.00 0.00 H new ATOM 242 N TRP A 15 93.779 5.729 -2.630 1.00 0.00 N ATOM 243 CA TRP A 15 94.021 7.117 -3.014 1.00 0.00 C ATOM 244 C TRP A 15 95.034 7.764 -2.079 1.00 0.00 C ATOM 245 O TRP A 15 96.035 8.310 -2.528 1.00 0.00 O ATOM 246 CB TRP A 15 92.726 7.919 -3.020 1.00 0.00 C ATOM 247 CG TRP A 15 91.558 7.144 -3.536 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.458 6.520 -4.745 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.327 6.908 -2.855 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.237 5.903 -4.855 1.00 0.00 N ATOM 251 CE2 TRP A 15 89.520 6.131 -3.707 1.00 0.00 C ATOM 252 CE3 TRP A 15 89.830 7.281 -1.604 1.00 0.00 C ATOM 253 CZ2 TRP A 15 88.240 5.719 -3.345 1.00 0.00 C ATOM 254 CZ3 TRP A 15 88.558 6.872 -1.246 1.00 0.00 C ATOM 255 CH2 TRP A 15 87.775 6.099 -2.114 1.00 0.00 C ATOM 0 H TRP A 15 92.837 5.537 -2.290 1.00 0.00 H new ATOM 0 HA TRP A 15 94.427 7.116 -4.025 1.00 0.00 H new ATOM 0 HB2 TRP A 15 92.511 8.257 -2.006 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.861 8.811 -3.632 1.00 0.00 H new ATOM 0 HD1 TRP A 15 92.226 6.513 -5.504 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.915 5.363 -5.658 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.427 7.877 -0.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 87.636 5.121 -4.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 88.162 7.153 -0.281 1.00 0.00 H new ATOM 0 HH2 TRP A 15 86.785 5.797 -1.806 1.00 0.00 H new ATOM 266 N GLU A 16 94.774 7.697 -0.778 1.00 0.00 N ATOM 267 CA GLU A 16 95.672 8.272 0.222 1.00 0.00 C ATOM 268 C GLU A 16 97.094 7.727 0.065 1.00 0.00 C ATOM 269 O GLU A 16 98.079 8.422 0.344 1.00 0.00 O ATOM 270 CB GLU A 16 95.163 7.968 1.632 1.00 0.00 C ATOM 271 CG GLU A 16 93.731 8.412 1.877 1.00 0.00 C ATOM 272 CD GLU A 16 93.648 9.797 2.488 1.00 0.00 C ATOM 273 OE1 GLU A 16 93.738 10.786 1.732 1.00 0.00 O ATOM 274 OE2 GLU A 16 93.491 9.892 3.724 1.00 0.00 O ATOM 0 H GLU A 16 93.945 7.248 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 16 95.693 9.351 0.068 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.236 6.895 1.811 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.814 8.457 2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 16 93.185 8.401 0.934 1.00 0.00 H new ATOM 0 HG3 GLU A 16 93.241 7.697 2.538 1.00 0.00 H new ATOM 281 N ILE A 17 97.184 6.524 -0.494 1.00 0.00 N ATOM 282 CA ILE A 17 98.471 5.920 -0.802 1.00 0.00 C ATOM 283 C ILE A 17 99.000 6.530 -2.091 1.00 0.00 C ATOM 284 O ILE A 17 100.187 6.809 -2.222 1.00 0.00 O ATOM 285 CB ILE A 17 98.413 4.377 -0.924 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.267 3.702 0.455 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.668 3.863 -1.617 1.00 0.00 C ATOM 288 CD1 ILE A 17 98.752 4.537 1.625 1.00 0.00 C ATOM 0 H ILE A 17 96.379 5.950 -0.742 1.00 0.00 H new ATOM 0 HA ILE A 17 99.141 6.130 0.032 1.00 0.00 H new ATOM 0 HB ILE A 17 97.534 4.124 -1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 17 97.217 3.454 0.614 1.00 0.00 H new ATOM 0 HG13 ILE A 17 98.818 2.762 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.620 2.777 -1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.738 4.299 -2.613 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.546 4.144 -1.035 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.610 3.982 2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 17 99.810 4.764 1.496 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.185 5.467 1.668 1.00 0.00 H new ATOM 300 N LEU A 18 98.084 6.733 -3.039 1.00 0.00 N ATOM 301 CA LEU A 18 98.410 7.318 -4.334 1.00 0.00 C ATOM 302 C LEU A 18 98.675 8.808 -4.193 1.00 0.00 C ATOM 303 O LEU A 18 99.404 9.404 -4.986 1.00 0.00 O ATOM 304 CB LEU A 18 97.248 7.113 -5.310 1.00 0.00 C ATOM 305 CG LEU A 18 97.644 7.023 -6.786 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.551 5.829 -7.028 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.405 6.941 -7.664 1.00 0.00 C ATOM 0 H LEU A 18 97.098 6.496 -2.928 1.00 0.00 H new ATOM 0 HA LEU A 18 99.305 6.825 -4.714 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.721 6.199 -5.035 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.544 7.936 -5.189 1.00 0.00 H new ATOM 0 HG LEU A 18 98.195 7.926 -7.049 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.820 5.784 -8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 18 99.455 5.931 -6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.030 4.914 -6.747 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.704 6.878 -8.710 1.00 0.00 H new ATOM 0 HD22 LEU A 18 95.828 6.056 -7.397 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.794 7.831 -7.515 1.00 0.00 H new ATOM 319 N HIS A 19 98.065 9.401 -3.178 1.00 0.00 N ATOM 320 CA HIS A 19 98.208 10.817 -2.917 1.00 0.00 C ATOM 321 C HIS A 19 99.576 11.126 -2.334 1.00 0.00 C ATOM 322 O HIS A 19 100.355 11.852 -2.945 1.00 0.00 O ATOM 323 CB HIS A 19 97.107 11.276 -1.957 1.00 0.00 C ATOM 324 CG HIS A 19 97.161 12.734 -1.614 1.00 0.00 C ATOM 325 ND1 HIS A 19 97.181 13.360 -0.413 1.00 0.00 N flip ATOM 326 CD2 HIS A 19 97.194 13.732 -2.564 1.00 0.00 C flip ATOM 327 CE1 HIS A 19 97.227 14.710 -0.658 1.00 0.00 C flip ATOM 328 NE2 HIS A 19 97.235 14.908 -1.963 1.00 0.00 N flip ATOM 0 H HIS A 19 97.460 8.913 -2.517 1.00 0.00 H new ATOM 0 HA HIS A 19 98.114 11.357 -3.859 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.137 11.054 -2.402 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.176 10.695 -1.037 1.00 0.00 H new ATOM 0 HD2 HIS A 19 97.187 13.577 -3.633 1.00 0.00 H new ATOM 0 HE1 HIS A 19 97.252 15.484 0.095 1.00 0.00 H new ATOM 0 HE2 HIS A 19 97.267 15.815 -2.429 1.00 0.00 H new ATOM 337 N LEU A 20 99.846 10.581 -1.138 1.00 0.00 N ATOM 338 CA LEU A 20 101.116 10.805 -0.427 1.00 0.00 C ATOM 339 C LEU A 20 102.054 11.773 -1.163 1.00 0.00 C ATOM 340 O LEU A 20 103.156 11.420 -1.618 1.00 0.00 O ATOM 341 CB LEU A 20 101.808 9.476 -0.112 1.00 0.00 C ATOM 342 CG LEU A 20 101.014 8.535 0.810 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.948 7.588 1.544 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.177 9.324 1.810 1.00 0.00 C ATOM 0 H LEU A 20 99.195 9.976 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 20 100.866 11.291 0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 20 102.010 8.957 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.772 9.686 0.351 1.00 0.00 H new ATOM 0 HG LEU A 20 100.340 7.949 0.185 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.366 6.931 2.191 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.500 6.988 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.649 8.164 2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 20 99.626 8.633 2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 20 100.831 9.943 2.424 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.474 9.961 1.273 1.00 0.00 H new ATOM 356 N PRO A 21 101.634 13.040 -1.266 1.00 0.00 N ATOM 357 CA PRO A 21 102.431 14.059 -1.921 1.00 0.00 C ATOM 358 C PRO A 21 103.721 14.284 -1.167 1.00 0.00 C ATOM 359 O PRO A 21 103.742 15.044 -0.203 1.00 0.00 O ATOM 360 CB PRO A 21 101.552 15.316 -1.878 1.00 0.00 C ATOM 361 CG PRO A 21 100.183 14.829 -1.552 1.00 0.00 C ATOM 362 CD PRO A 21 100.376 13.587 -0.733 1.00 0.00 C ATOM 0 HA PRO A 21 102.710 13.783 -2.938 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.909 16.019 -1.126 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.566 15.838 -2.835 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.622 15.581 -0.996 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.617 14.615 -2.459 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.451 13.811 0.331 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.547 12.889 -0.854 1.00 0.00 H new ATOM 370 N ASN A 22 104.787 13.622 -1.630 1.00 0.00 N ATOM 371 CA ASN A 22 106.134 13.743 -1.025 1.00 0.00 C ATOM 372 C ASN A 22 106.700 12.381 -0.656 1.00 0.00 C ATOM 373 O ASN A 22 107.712 12.286 0.039 1.00 0.00 O ATOM 374 CB ASN A 22 106.160 14.645 0.215 1.00 0.00 C ATOM 375 CG ASN A 22 106.132 16.124 -0.124 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.211 16.615 -0.776 1.00 0.00 O ATOM 377 ND2 ASN A 22 107.157 16.841 0.307 1.00 0.00 N ATOM 0 H ASN A 22 104.750 12.989 -2.429 1.00 0.00 H new ATOM 0 HA ASN A 22 106.754 14.207 -1.792 1.00 0.00 H new ATOM 0 HB2 ASN A 22 105.305 14.407 0.848 1.00 0.00 H new ATOM 0 HB3 ASN A 22 107.057 14.428 0.796 1.00 0.00 H new ATOM 0 HD21 ASN A 22 107.204 17.839 0.101 1.00 0.00 H new ATOM 0 HD22 ASN A 22 107.901 16.396 0.845 1.00 0.00 H new ATOM 384 N LEU A 23 106.073 11.334 -1.160 1.00 0.00 N ATOM 385 CA LEU A 23 106.543 9.984 -0.925 1.00 0.00 C ATOM 386 C LEU A 23 106.934 9.390 -2.259 1.00 0.00 C ATOM 387 O LEU A 23 106.338 9.726 -3.284 1.00 0.00 O ATOM 388 CB LEU A 23 105.460 9.130 -0.237 1.00 0.00 C ATOM 389 CG LEU A 23 105.556 7.608 -0.449 1.00 0.00 C ATOM 390 CD1 LEU A 23 106.626 6.988 0.435 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.223 6.950 -0.161 1.00 0.00 C ATOM 0 H LEU A 23 105.234 11.395 -1.737 1.00 0.00 H new ATOM 0 HA LEU A 23 107.403 10.001 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 23 105.496 9.329 0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.485 9.464 -0.591 1.00 0.00 H new ATOM 0 HG LEU A 23 105.830 7.441 -1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.666 5.913 0.259 1.00 0.00 H new ATOM 0 HD12 LEU A 23 107.594 7.430 0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 23 106.387 7.175 1.482 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.307 5.874 -0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.936 7.147 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 23 103.465 7.354 -0.832 1.00 0.00 H new ATOM 403 N ASN A 24 107.902 8.488 -2.260 1.00 0.00 N ATOM 404 CA ASN A 24 108.287 7.852 -3.511 1.00 0.00 C ATOM 405 C ASN A 24 107.013 7.291 -4.134 1.00 0.00 C ATOM 406 O ASN A 24 106.341 6.466 -3.520 1.00 0.00 O ATOM 407 CB ASN A 24 109.316 6.744 -3.277 1.00 0.00 C ATOM 408 CG ASN A 24 110.734 7.199 -3.567 1.00 0.00 C ATOM 409 OD1 ASN A 24 111.241 8.129 -2.938 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.381 6.544 -4.523 1.00 0.00 N ATOM 0 H ASN A 24 108.422 8.186 -1.436 1.00 0.00 H new ATOM 0 HA ASN A 24 108.758 8.574 -4.177 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.251 6.404 -2.243 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.075 5.889 -3.909 1.00 0.00 H new ATOM 0 HD21 ASN A 24 112.338 6.805 -4.762 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.922 5.780 -5.018 1.00 0.00 H new ATOM 417 N GLU A 25 106.650 7.747 -5.329 1.00 0.00 N ATOM 418 CA GLU A 25 105.426 7.276 -5.964 1.00 0.00 C ATOM 419 C GLU A 25 105.507 5.768 -6.207 1.00 0.00 C ATOM 420 O GLU A 25 104.525 5.047 -6.044 1.00 0.00 O ATOM 421 CB GLU A 25 105.167 8.085 -7.237 1.00 0.00 C ATOM 422 CG GLU A 25 104.304 7.378 -8.274 1.00 0.00 C ATOM 423 CD GLU A 25 102.854 7.256 -7.847 1.00 0.00 C ATOM 424 OE1 GLU A 25 102.519 6.276 -7.148 1.00 0.00 O ATOM 425 OE2 GLU A 25 102.052 8.142 -8.211 1.00 0.00 O ATOM 0 H GLU A 25 107.178 8.432 -5.870 1.00 0.00 H new ATOM 0 HA GLU A 25 104.570 7.434 -5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.686 9.024 -6.963 1.00 0.00 H new ATOM 0 HB3 GLU A 25 106.125 8.338 -7.692 1.00 0.00 H new ATOM 0 HG2 GLU A 25 104.356 7.924 -9.216 1.00 0.00 H new ATOM 0 HG3 GLU A 25 104.708 6.383 -8.459 1.00 0.00 H new ATOM 432 N GLU A 26 106.710 5.297 -6.509 1.00 0.00 N ATOM 433 CA GLU A 26 106.968 3.868 -6.674 1.00 0.00 C ATOM 434 C GLU A 26 106.676 3.171 -5.341 1.00 0.00 C ATOM 435 O GLU A 26 106.273 2.007 -5.285 1.00 0.00 O ATOM 436 CB GLU A 26 108.417 3.621 -7.092 1.00 0.00 C ATOM 437 CG GLU A 26 108.584 2.434 -8.026 1.00 0.00 C ATOM 438 CD GLU A 26 109.882 2.489 -8.805 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.952 2.582 -8.168 1.00 0.00 O ATOM 440 OE2 GLU A 26 109.829 2.440 -10.052 1.00 0.00 O ATOM 0 H GLU A 26 107.530 5.888 -6.646 1.00 0.00 H new ATOM 0 HA GLU A 26 106.325 3.468 -7.458 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.803 4.515 -7.581 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.022 3.459 -6.200 1.00 0.00 H new ATOM 0 HG2 GLU A 26 108.550 1.512 -7.446 1.00 0.00 H new ATOM 0 HG3 GLU A 26 107.746 2.403 -8.723 1.00 0.00 H new ATOM 447 N GLN A 27 106.806 3.968 -4.283 1.00 0.00 N ATOM 448 CA GLN A 27 106.489 3.529 -2.934 1.00 0.00 C ATOM 449 C GLN A 27 104.972 3.489 -2.779 1.00 0.00 C ATOM 450 O GLN A 27 104.413 2.559 -2.198 1.00 0.00 O ATOM 451 CB GLN A 27 107.107 4.456 -1.885 1.00 0.00 C ATOM 452 CG GLN A 27 107.952 3.727 -0.853 1.00 0.00 C ATOM 453 CD GLN A 27 109.268 4.428 -0.576 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.293 5.553 -0.076 1.00 0.00 O ATOM 455 NE2 GLN A 27 110.370 3.765 -0.903 1.00 0.00 N ATOM 0 H GLN A 27 107.133 4.932 -4.340 1.00 0.00 H new ATOM 0 HA GLN A 27 106.909 2.536 -2.775 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.724 5.200 -2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.310 4.996 -1.374 1.00 0.00 H new ATOM 0 HG2 GLN A 27 107.389 3.639 0.076 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.151 2.714 -1.202 1.00 0.00 H new ATOM 0 HE21 GLN A 27 110.302 2.834 -1.315 1.00 0.00 H new ATOM 0 HE22 GLN A 27 111.285 4.186 -0.742 1.00 0.00 H new ATOM 464 N ARG A 28 104.314 4.514 -3.326 1.00 0.00 N ATOM 465 CA ARG A 28 102.860 4.615 -3.278 1.00 0.00 C ATOM 466 C ARG A 28 102.235 3.429 -4.001 1.00 0.00 C ATOM 467 O ARG A 28 101.470 2.666 -3.415 1.00 0.00 O ATOM 468 CB ARG A 28 102.385 5.935 -3.913 1.00 0.00 C ATOM 469 CG ARG A 28 102.848 7.175 -3.158 1.00 0.00 C ATOM 470 CD ARG A 28 101.946 8.386 -3.394 1.00 0.00 C ATOM 471 NE ARG A 28 102.716 9.596 -3.690 1.00 0.00 N ATOM 472 CZ ARG A 28 102.994 10.025 -4.919 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.580 9.345 -5.979 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.693 11.140 -5.089 1.00 0.00 N ATOM 0 H ARG A 28 104.771 5.288 -3.809 1.00 0.00 H new ATOM 0 HA ARG A 28 102.544 4.604 -2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 28 102.749 5.987 -4.939 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.296 5.934 -3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.879 6.954 -2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.865 7.421 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.268 8.177 -4.221 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.329 8.556 -2.511 1.00 0.00 H new ATOM 0 HE ARG A 28 103.062 10.146 -2.903 1.00 0.00 H new ATOM 0 HH11 ARG A 28 102.044 8.486 -5.856 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.797 9.681 -6.917 1.00 0.00 H new ATOM 0 HH21 ARG A 28 104.017 11.668 -4.278 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.907 11.470 -6.030 1.00 0.00 H new ATOM 488 N ASN A 29 102.581 3.278 -5.277 1.00 0.00 N ATOM 489 CA ASN A 29 102.068 2.184 -6.098 1.00 0.00 C ATOM 490 C ASN A 29 102.319 0.832 -5.442 1.00 0.00 C ATOM 491 O ASN A 29 101.408 0.012 -5.327 1.00 0.00 O ATOM 492 CB ASN A 29 102.715 2.216 -7.482 1.00 0.00 C ATOM 493 CG ASN A 29 102.079 1.232 -8.441 1.00 0.00 C ATOM 494 OD1 ASN A 29 102.542 0.101 -8.588 1.00 0.00 O ATOM 495 ND2 ASN A 29 101.011 1.661 -9.103 1.00 0.00 N ATOM 0 H ASN A 29 103.219 3.904 -5.768 1.00 0.00 H new ATOM 0 HA ASN A 29 100.991 2.319 -6.198 1.00 0.00 H new ATOM 0 HB2 ASN A 29 102.636 3.222 -7.893 1.00 0.00 H new ATOM 0 HB3 ASN A 29 103.778 1.992 -7.388 1.00 0.00 H new ATOM 0 HD21 ASN A 29 100.540 1.045 -9.765 1.00 0.00 H new ATOM 0 HD22 ASN A 29 100.662 2.607 -8.949 1.00 0.00 H new ATOM 502 N GLY A 30 103.555 0.604 -5.005 1.00 0.00 N ATOM 503 CA GLY A 30 103.879 -0.654 -4.360 1.00 0.00 C ATOM 504 C GLY A 30 103.037 -0.878 -3.120 1.00 0.00 C ATOM 505 O GLY A 30 102.673 -2.011 -2.792 1.00 0.00 O ATOM 0 H GLY A 30 104.330 1.262 -5.085 1.00 0.00 H new ATOM 0 HA2 GLY A 30 103.721 -1.474 -5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 30 104.935 -0.664 -4.090 1.00 0.00 H new ATOM 509 N PHE A 31 102.715 0.217 -2.440 1.00 0.00 N ATOM 510 CA PHE A 31 101.900 0.160 -1.236 1.00 0.00 C ATOM 511 C PHE A 31 100.477 -0.286 -1.572 1.00 0.00 C ATOM 512 O PHE A 31 99.897 -1.128 -0.882 1.00 0.00 O ATOM 513 CB PHE A 31 101.895 1.529 -0.542 1.00 0.00 C ATOM 514 CG PHE A 31 102.997 1.673 0.471 1.00 0.00 C ATOM 515 CD1 PHE A 31 103.185 0.694 1.429 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.853 2.771 0.461 1.00 0.00 C ATOM 517 CE1 PHE A 31 104.199 0.799 2.360 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.868 2.880 1.393 1.00 0.00 C ATOM 519 CZ PHE A 31 105.041 1.893 2.342 1.00 0.00 C ATOM 0 H PHE A 31 103.008 1.157 -2.705 1.00 0.00 H new ATOM 0 HA PHE A 31 102.329 -0.573 -0.553 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.994 2.312 -1.293 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.934 1.678 -0.050 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.530 -0.164 1.449 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.723 3.544 -0.282 1.00 0.00 H new ATOM 0 HE1 PHE A 31 104.333 0.026 3.102 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.525 3.737 1.379 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.834 1.976 3.070 1.00 0.00 H new ATOM 529 N ILE A 32 99.923 0.279 -2.640 1.00 0.00 N ATOM 530 CA ILE A 32 98.568 -0.065 -3.073 1.00 0.00 C ATOM 531 C ILE A 32 98.478 -1.527 -3.478 1.00 0.00 C ATOM 532 O ILE A 32 97.492 -2.196 -3.190 1.00 0.00 O ATOM 533 CB ILE A 32 98.090 0.786 -4.271 1.00 0.00 C ATOM 534 CG1 ILE A 32 98.692 2.187 -4.230 1.00 0.00 C ATOM 535 CG2 ILE A 32 96.574 0.863 -4.285 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.102 3.138 -5.247 1.00 0.00 C ATOM 0 H ILE A 32 100.388 0.976 -3.222 1.00 0.00 H new ATOM 0 HA ILE A 32 97.927 0.138 -2.215 1.00 0.00 H new ATOM 0 HB ILE A 32 98.430 0.303 -5.187 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.550 2.604 -3.233 1.00 0.00 H new ATOM 0 HG13 ILE A 32 99.767 2.115 -4.396 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.248 1.465 -5.133 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.159 -0.141 -4.372 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.224 1.321 -3.360 1.00 0.00 H new ATOM 0 HD11 ILE A 32 98.581 4.113 -5.155 1.00 0.00 H new ATOM 0 HD12 ILE A 32 98.267 2.746 -6.251 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.032 3.242 -5.070 1.00 0.00 H new ATOM 548 N GLN A 33 99.511 -2.006 -4.162 1.00 0.00 N ATOM 549 CA GLN A 33 99.549 -3.391 -4.632 1.00 0.00 C ATOM 550 C GLN A 33 99.556 -4.387 -3.472 1.00 0.00 C ATOM 551 O GLN A 33 98.751 -5.329 -3.442 1.00 0.00 O ATOM 552 CB GLN A 33 100.782 -3.607 -5.513 1.00 0.00 C ATOM 553 CG GLN A 33 100.517 -3.402 -6.997 1.00 0.00 C ATOM 554 CD GLN A 33 99.732 -2.136 -7.285 1.00 0.00 C ATOM 555 OE1 GLN A 33 98.611 -1.964 -6.807 1.00 0.00 O ATOM 556 NE2 GLN A 33 100.320 -1.241 -8.071 1.00 0.00 N ATOM 0 H GLN A 33 100.336 -1.457 -4.405 1.00 0.00 H new ATOM 0 HA GLN A 33 98.645 -3.569 -5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.569 -2.923 -5.196 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.157 -4.618 -5.356 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.467 -3.364 -7.529 1.00 0.00 H new ATOM 0 HG3 GLN A 33 99.969 -4.260 -7.385 1.00 0.00 H new ATOM 0 HE21 GLN A 33 101.251 -1.425 -8.446 1.00 0.00 H new ATOM 0 HE22 GLN A 33 99.841 -0.370 -8.300 1.00 0.00 H new ATOM 565 N SER A 34 100.452 -4.176 -2.507 1.00 0.00 N ATOM 566 CA SER A 34 100.531 -5.063 -1.351 1.00 0.00 C ATOM 567 C SER A 34 99.218 -5.026 -0.589 1.00 0.00 C ATOM 568 O SER A 34 98.738 -6.046 -0.093 1.00 0.00 O ATOM 569 CB SER A 34 101.690 -4.660 -0.434 1.00 0.00 C ATOM 570 OG SER A 34 101.710 -5.454 0.740 1.00 0.00 O ATOM 0 H SER A 34 101.124 -3.409 -2.504 1.00 0.00 H new ATOM 0 HA SER A 34 100.715 -6.079 -1.701 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.635 -4.769 -0.967 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.596 -3.608 -0.164 1.00 0.00 H new ATOM 0 HG SER A 34 102.543 -5.292 1.230 1.00 0.00 H new ATOM 576 N LEU A 35 98.621 -3.842 -0.543 1.00 0.00 N ATOM 577 CA LEU A 35 97.335 -3.658 0.105 1.00 0.00 C ATOM 578 C LEU A 35 96.241 -4.235 -0.771 1.00 0.00 C ATOM 579 O LEU A 35 95.252 -4.772 -0.279 1.00 0.00 O ATOM 580 CB LEU A 35 97.065 -2.174 0.327 1.00 0.00 C ATOM 581 CG LEU A 35 95.590 -1.793 0.481 1.00 0.00 C ATOM 582 CD1 LEU A 35 94.982 -2.497 1.689 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.434 -0.283 0.595 1.00 0.00 C ATOM 0 H LEU A 35 99.012 -2.992 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 35 97.349 -4.169 1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.601 -1.854 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.482 -1.616 -0.512 1.00 0.00 H new ATOM 0 HG LEU A 35 95.053 -2.120 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 35 93.933 -2.216 1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.057 -3.576 1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.520 -2.203 2.590 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.379 -0.033 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 35 95.983 0.075 1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.829 0.192 -0.303 1.00 0.00 H new ATOM 595 N LYS A 36 96.418 -4.087 -2.081 1.00 0.00 N ATOM 596 CA LYS A 36 95.434 -4.557 -3.038 1.00 0.00 C ATOM 597 C LYS A 36 95.108 -6.022 -2.793 1.00 0.00 C ATOM 598 O LYS A 36 93.945 -6.371 -2.591 1.00 0.00 O ATOM 599 CB LYS A 36 95.920 -4.293 -4.483 1.00 0.00 C ATOM 600 CG LYS A 36 96.373 -5.515 -5.278 1.00 0.00 C ATOM 601 CD LYS A 36 95.196 -6.231 -5.915 1.00 0.00 C ATOM 602 CE LYS A 36 94.488 -5.338 -6.920 1.00 0.00 C ATOM 603 NZ LYS A 36 93.142 -4.922 -6.440 1.00 0.00 N ATOM 0 H LYS A 36 97.236 -3.644 -2.500 1.00 0.00 H new ATOM 0 HA LYS A 36 94.508 -3.999 -2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 36 95.113 -3.808 -5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.748 -3.586 -4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 36 97.075 -5.207 -6.052 1.00 0.00 H new ATOM 0 HG3 LYS A 36 96.905 -6.202 -4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 36 95.543 -7.137 -6.411 1.00 0.00 H new ATOM 0 HD3 LYS A 36 94.493 -6.541 -5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 36 95.095 -4.453 -7.110 1.00 0.00 H new ATOM 0 HE3 LYS A 36 94.388 -5.866 -7.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 92.835 -4.075 -6.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 92.462 -5.692 -6.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 93.187 -4.708 -5.423 1.00 0.00 H new ATOM 617 N ASP A 37 96.110 -6.887 -2.845 1.00 0.00 N ATOM 618 CA ASP A 37 95.878 -8.316 -2.657 1.00 0.00 C ATOM 619 C ASP A 37 95.648 -8.685 -1.194 1.00 0.00 C ATOM 620 O ASP A 37 95.170 -9.781 -0.898 1.00 0.00 O ATOM 621 CB ASP A 37 97.063 -9.118 -3.208 1.00 0.00 C ATOM 622 CG ASP A 37 98.405 -8.493 -2.874 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.890 -8.699 -1.742 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.968 -7.797 -3.745 1.00 0.00 O ATOM 0 H ASP A 37 97.083 -6.631 -3.014 1.00 0.00 H new ATOM 0 HA ASP A 37 94.969 -8.565 -3.204 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.029 -10.130 -2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 37 96.966 -9.202 -4.290 1.00 0.00 H new ATOM 629 N ASP A 38 95.998 -7.791 -0.276 1.00 0.00 N ATOM 630 CA ASP A 38 95.827 -8.078 1.144 1.00 0.00 C ATOM 631 C ASP A 38 94.971 -7.021 1.847 1.00 0.00 C ATOM 632 O ASP A 38 95.411 -5.889 2.055 1.00 0.00 O ATOM 633 CB ASP A 38 97.193 -8.187 1.822 1.00 0.00 C ATOM 634 CG ASP A 38 97.476 -9.592 2.321 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.836 -10.010 3.309 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.333 -10.275 1.722 1.00 0.00 O ATOM 0 H ASP A 38 96.396 -6.875 -0.484 1.00 0.00 H new ATOM 0 HA ASP A 38 95.301 -9.029 1.227 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.971 -7.890 1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.238 -7.490 2.659 1.00 0.00 H new ATOM 641 N PRO A 39 93.731 -7.387 2.228 1.00 0.00 N ATOM 642 CA PRO A 39 92.807 -6.480 2.917 1.00 0.00 C ATOM 643 C PRO A 39 93.123 -6.340 4.403 1.00 0.00 C ATOM 644 O PRO A 39 93.016 -5.249 4.976 1.00 0.00 O ATOM 645 CB PRO A 39 91.453 -7.161 2.732 1.00 0.00 C ATOM 646 CG PRO A 39 91.759 -8.614 2.609 1.00 0.00 C ATOM 647 CD PRO A 39 93.136 -8.722 2.013 1.00 0.00 C ATOM 0 HA PRO A 39 92.859 -5.467 2.518 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.796 -6.968 3.580 1.00 0.00 H new ATOM 0 HB3 PRO A 39 90.944 -6.789 1.843 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.721 -9.100 3.584 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.024 -9.111 1.976 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.721 -9.502 2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.092 -8.972 0.953 1.00 0.00 H new ATOM 655 N SER A 40 93.530 -7.450 5.013 1.00 0.00 N ATOM 656 CA SER A 40 93.881 -7.467 6.429 1.00 0.00 C ATOM 657 C SER A 40 95.158 -6.671 6.675 1.00 0.00 C ATOM 658 O SER A 40 95.488 -6.341 7.814 1.00 0.00 O ATOM 659 CB SER A 40 94.060 -8.908 6.918 1.00 0.00 C ATOM 660 OG SER A 40 93.254 -9.166 8.054 1.00 0.00 O ATOM 0 H SER A 40 93.625 -8.352 4.546 1.00 0.00 H new ATOM 0 HA SER A 40 93.068 -7.004 6.987 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.799 -9.601 6.118 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.107 -9.084 7.164 1.00 0.00 H new ATOM 0 HG SER A 40 93.386 -10.093 8.345 1.00 0.00 H new ATOM 666 N GLN A 41 95.871 -6.371 5.596 1.00 0.00 N ATOM 667 CA GLN A 41 97.113 -5.620 5.682 1.00 0.00 C ATOM 668 C GLN A 41 96.872 -4.121 5.521 1.00 0.00 C ATOM 669 O GLN A 41 97.769 -3.317 5.761 1.00 0.00 O ATOM 670 CB GLN A 41 98.083 -6.105 4.611 1.00 0.00 C ATOM 671 CG GLN A 41 98.584 -7.520 4.845 1.00 0.00 C ATOM 672 CD GLN A 41 100.010 -7.718 4.371 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.271 -8.504 3.462 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.943 -7.002 4.989 1.00 0.00 N ATOM 0 H GLN A 41 95.607 -6.639 4.648 1.00 0.00 H new ATOM 0 HA GLN A 41 97.541 -5.788 6.670 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.592 -6.058 3.639 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.936 -5.428 4.571 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.523 -7.752 5.908 1.00 0.00 H new ATOM 0 HG3 GLN A 41 97.932 -8.223 4.327 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.681 -6.362 5.738 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.921 -7.093 4.714 1.00 0.00 H new ATOM 683 N SER A 42 95.660 -3.747 5.108 1.00 0.00 N ATOM 684 CA SER A 42 95.315 -2.338 4.913 1.00 0.00 C ATOM 685 C SER A 42 95.835 -1.466 6.054 1.00 0.00 C ATOM 686 O SER A 42 96.154 -0.294 5.852 1.00 0.00 O ATOM 687 CB SER A 42 93.800 -2.179 4.790 1.00 0.00 C ATOM 688 OG SER A 42 93.127 -2.879 5.822 1.00 0.00 O ATOM 0 H SER A 42 94.902 -4.398 4.902 1.00 0.00 H new ATOM 0 HA SER A 42 95.793 -2.007 3.991 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.538 -1.122 4.833 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.470 -2.550 3.820 1.00 0.00 H new ATOM 0 HG SER A 42 93.038 -3.823 5.573 1.00 0.00 H new ATOM 694 N ALA A 43 95.932 -2.043 7.248 1.00 0.00 N ATOM 695 CA ALA A 43 96.426 -1.311 8.407 1.00 0.00 C ATOM 696 C ALA A 43 97.947 -1.226 8.379 1.00 0.00 C ATOM 697 O ALA A 43 98.526 -0.171 8.633 1.00 0.00 O ATOM 698 CB ALA A 43 95.954 -1.975 9.693 1.00 0.00 C ATOM 0 H ALA A 43 95.676 -3.012 7.437 1.00 0.00 H new ATOM 0 HA ALA A 43 96.025 -0.298 8.371 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.331 -1.417 10.550 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.864 -1.986 9.718 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.328 -2.998 9.733 1.00 0.00 H new ATOM 704 N ASN A 44 98.585 -2.349 8.068 1.00 0.00 N ATOM 705 CA ASN A 44 100.039 -2.417 8.005 1.00 0.00 C ATOM 706 C ASN A 44 100.589 -1.518 6.902 1.00 0.00 C ATOM 707 O ASN A 44 101.620 -0.874 7.081 1.00 0.00 O ATOM 708 CB ASN A 44 100.491 -3.859 7.767 1.00 0.00 C ATOM 709 CG ASN A 44 100.475 -4.690 9.033 1.00 0.00 C ATOM 710 OD1 ASN A 44 99.421 -5.144 9.480 1.00 0.00 O ATOM 711 ND2 ASN A 44 101.649 -4.895 9.619 1.00 0.00 N ATOM 0 H ASN A 44 98.114 -3.228 7.855 1.00 0.00 H new ATOM 0 HA ASN A 44 100.430 -2.066 8.960 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.841 -4.322 7.025 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.499 -3.856 7.351 1.00 0.00 H new ATOM 0 HD21 ASN A 44 101.702 -5.448 10.475 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.497 -4.500 9.214 1.00 0.00 H new ATOM 718 N LEU A 45 99.895 -1.474 5.766 1.00 0.00 N ATOM 719 CA LEU A 45 100.318 -0.645 4.639 1.00 0.00 C ATOM 720 C LEU A 45 99.968 0.823 4.866 1.00 0.00 C ATOM 721 O LEU A 45 100.785 1.713 4.629 1.00 0.00 O ATOM 722 CB LEU A 45 99.671 -1.135 3.340 1.00 0.00 C ATOM 723 CG LEU A 45 100.262 -2.418 2.757 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.729 -2.232 2.406 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.090 -3.563 3.735 1.00 0.00 C ATOM 0 H LEU A 45 99.038 -2.002 5.602 1.00 0.00 H new ATOM 0 HA LEU A 45 101.401 -0.731 4.556 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.608 -1.294 3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.752 -0.345 2.593 1.00 0.00 H new ATOM 0 HG LEU A 45 99.725 -2.656 1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.125 -3.160 1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.829 -1.435 1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.287 -1.967 3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.515 -4.472 3.309 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.602 -3.325 4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.029 -3.716 3.933 1.00 0.00 H new ATOM 737 N LEU A 46 98.739 1.064 5.313 1.00 0.00 N ATOM 738 CA LEU A 46 98.257 2.420 5.560 1.00 0.00 C ATOM 739 C LEU A 46 99.086 3.128 6.629 1.00 0.00 C ATOM 740 O LEU A 46 99.324 4.332 6.536 1.00 0.00 O ATOM 741 CB LEU A 46 96.781 2.383 5.978 1.00 0.00 C ATOM 742 CG LEU A 46 96.098 3.747 6.137 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.461 4.370 7.476 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.473 4.678 4.994 1.00 0.00 C ATOM 0 H LEU A 46 98.055 0.334 5.513 1.00 0.00 H new ATOM 0 HA LEU A 46 98.359 2.984 4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.228 1.805 5.238 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.704 1.847 6.924 1.00 0.00 H new ATOM 0 HG LEU A 46 95.019 3.594 6.108 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.968 5.337 7.573 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.134 3.714 8.283 1.00 0.00 H new ATOM 0 HD13 LEU A 46 97.541 4.506 7.533 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.976 5.639 5.129 1.00 0.00 H new ATOM 0 HD22 LEU A 46 97.553 4.826 4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 46 96.159 4.237 4.048 1.00 0.00 H new ATOM 756 N ALA A 47 99.519 2.385 7.644 1.00 0.00 N ATOM 757 CA ALA A 47 100.313 2.965 8.725 1.00 0.00 C ATOM 758 C ALA A 47 101.750 3.233 8.287 1.00 0.00 C ATOM 759 O ALA A 47 102.271 4.332 8.478 1.00 0.00 O ATOM 760 CB ALA A 47 100.295 2.052 9.943 1.00 0.00 C ATOM 0 H ALA A 47 99.335 1.386 7.741 1.00 0.00 H new ATOM 0 HA ALA A 47 99.863 3.922 8.989 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.891 2.497 10.740 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.268 1.923 10.286 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.713 1.081 9.676 1.00 0.00 H new ATOM 766 N GLU A 48 102.389 2.226 7.704 1.00 0.00 N ATOM 767 CA GLU A 48 103.768 2.363 7.249 1.00 0.00 C ATOM 768 C GLU A 48 103.871 3.378 6.117 1.00 0.00 C ATOM 769 O GLU A 48 104.829 4.149 6.046 1.00 0.00 O ATOM 770 CB GLU A 48 104.317 1.010 6.792 1.00 0.00 C ATOM 771 CG GLU A 48 103.605 0.443 5.580 1.00 0.00 C ATOM 772 CD GLU A 48 103.984 -1.001 5.307 1.00 0.00 C ATOM 773 OE1 GLU A 48 105.174 -1.259 5.031 1.00 0.00 O ATOM 774 OE2 GLU A 48 103.092 -1.874 5.370 1.00 0.00 O ATOM 0 H GLU A 48 101.977 1.308 7.535 1.00 0.00 H new ATOM 0 HA GLU A 48 104.365 2.722 8.088 1.00 0.00 H new ATOM 0 HB2 GLU A 48 105.377 1.116 6.563 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.238 0.299 7.614 1.00 0.00 H new ATOM 0 HG2 GLU A 48 102.528 0.510 5.731 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.843 1.049 4.706 1.00 0.00 H new ATOM 781 N ALA A 49 102.882 3.371 5.230 1.00 0.00 N ATOM 782 CA ALA A 49 102.867 4.292 4.100 1.00 0.00 C ATOM 783 C ALA A 49 102.581 5.720 4.557 1.00 0.00 C ATOM 784 O ALA A 49 103.252 6.663 4.135 1.00 0.00 O ATOM 785 CB ALA A 49 101.840 3.847 3.069 1.00 0.00 C ATOM 0 H ALA A 49 102.082 2.739 5.271 1.00 0.00 H new ATOM 0 HA ALA A 49 103.855 4.279 3.640 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.840 4.544 2.231 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.093 2.849 2.711 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.850 3.829 3.526 1.00 0.00 H new ATOM 791 N LYS A 50 101.582 5.874 5.421 1.00 0.00 N ATOM 792 CA LYS A 50 101.211 7.189 5.929 1.00 0.00 C ATOM 793 C LYS A 50 102.378 7.837 6.667 1.00 0.00 C ATOM 794 O LYS A 50 102.607 9.039 6.545 1.00 0.00 O ATOM 795 CB LYS A 50 99.998 7.078 6.857 1.00 0.00 C ATOM 796 CG LYS A 50 98.673 6.978 6.117 1.00 0.00 C ATOM 797 CD LYS A 50 98.338 8.271 5.393 1.00 0.00 C ATOM 798 CE LYS A 50 97.192 8.082 4.412 1.00 0.00 C ATOM 799 NZ LYS A 50 97.581 7.223 3.259 1.00 0.00 N ATOM 0 H LYS A 50 101.017 5.106 5.783 1.00 0.00 H new ATOM 0 HA LYS A 50 100.950 7.819 5.079 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.117 6.201 7.493 1.00 0.00 H new ATOM 0 HB3 LYS A 50 99.973 7.947 7.514 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.718 6.159 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 50 97.878 6.739 6.824 1.00 0.00 H new ATOM 0 HD2 LYS A 50 98.072 9.038 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 50 99.219 8.629 4.860 1.00 0.00 H new ATOM 0 HE2 LYS A 50 96.343 7.634 4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 50 96.864 9.055 4.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.861 6.486 3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.654 7.806 2.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 98.500 6.776 3.453 1.00 0.00 H new ATOM 813 N LYS A 51 103.114 7.036 7.432 1.00 0.00 N ATOM 814 CA LYS A 51 104.254 7.542 8.187 1.00 0.00 C ATOM 815 C LYS A 51 105.449 7.784 7.271 1.00 0.00 C ATOM 816 O LYS A 51 106.244 8.695 7.501 1.00 0.00 O ATOM 817 CB LYS A 51 104.632 6.560 9.298 1.00 0.00 C ATOM 818 CG LYS A 51 103.591 6.463 10.402 1.00 0.00 C ATOM 819 CD LYS A 51 104.197 5.957 11.703 1.00 0.00 C ATOM 820 CE LYS A 51 103.491 4.704 12.199 1.00 0.00 C ATOM 821 NZ LYS A 51 103.123 4.802 13.640 1.00 0.00 N ATOM 0 H LYS A 51 102.942 6.037 7.545 1.00 0.00 H new ATOM 0 HA LYS A 51 103.969 8.493 8.637 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.782 5.572 8.863 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.584 6.865 9.733 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.142 7.443 10.566 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.790 5.794 10.089 1.00 0.00 H new ATOM 0 HD2 LYS A 51 105.255 5.744 11.553 1.00 0.00 H new ATOM 0 HD3 LYS A 51 104.133 6.736 12.462 1.00 0.00 H new ATOM 0 HE2 LYS A 51 102.592 4.536 11.606 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.138 3.840 12.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 102.644 3.927 13.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 103.983 4.936 14.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 102.485 5.611 13.781 1.00 0.00 H new ATOM 835 N LEU A 52 105.570 6.965 6.229 1.00 0.00 N ATOM 836 CA LEU A 52 106.670 7.103 5.281 1.00 0.00 C ATOM 837 C LEU A 52 106.625 8.469 4.607 1.00 0.00 C ATOM 838 O LEU A 52 107.618 9.196 4.591 1.00 0.00 O ATOM 839 CB LEU A 52 106.623 5.996 4.226 1.00 0.00 C ATOM 840 CG LEU A 52 107.885 5.867 3.366 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.135 5.869 4.236 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.824 4.603 2.520 1.00 0.00 C ATOM 0 H LEU A 52 104.924 6.204 6.021 1.00 0.00 H new ATOM 0 HA LEU A 52 107.605 7.013 5.834 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.444 5.045 4.727 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.771 6.176 3.570 1.00 0.00 H new ATOM 0 HG LEU A 52 107.934 6.728 2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 52 110.018 5.776 3.604 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.186 6.802 4.797 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.096 5.030 4.931 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.727 4.526 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.748 3.732 3.172 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.952 4.644 1.867 1.00 0.00 H new ATOM 854 N ASN A 53 105.462 8.818 4.059 1.00 0.00 N ATOM 855 CA ASN A 53 105.287 10.106 3.389 1.00 0.00 C ATOM 856 C ASN A 53 105.776 11.240 4.283 1.00 0.00 C ATOM 857 O ASN A 53 106.407 12.209 3.797 1.00 0.00 O ATOM 858 CB ASN A 53 103.811 10.307 3.021 1.00 0.00 C ATOM 859 CG ASN A 53 103.426 11.770 2.874 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.110 12.441 3.857 1.00 0.00 O ATOM 861 ND2 ASN A 53 103.452 12.270 1.645 1.00 0.00 N ATOM 0 H ASN A 53 104.629 8.229 4.065 1.00 0.00 H new ATOM 0 HA ASN A 53 105.880 10.113 2.474 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.602 9.787 2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.186 9.848 3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 53 103.204 13.247 1.486 1.00 0.00 H new ATOM 0 HD22 ASN A 53 103.720 11.678 0.859 1.00 0.00 H new ATOM 868 N ASP A 54 105.524 11.081 5.595 1.00 0.00 N ATOM 869 CA ASP A 54 105.950 12.037 6.604 1.00 0.00 C ATOM 870 C ASP A 54 107.433 11.862 6.880 1.00 0.00 C ATOM 871 O ASP A 54 108.133 12.827 7.183 1.00 0.00 O ATOM 872 CB ASP A 54 105.147 11.851 7.892 1.00 0.00 C ATOM 873 CG ASP A 54 103.827 12.597 7.861 1.00 0.00 C ATOM 874 OD1 ASP A 54 102.928 12.182 7.099 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.692 13.594 8.600 1.00 0.00 O ATOM 0 H ASP A 54 105.018 10.281 5.974 1.00 0.00 H new ATOM 0 HA ASP A 54 105.771 13.046 6.232 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.958 10.789 8.049 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.738 12.198 8.739 1.00 0.00 H new ATOM 880 N ALA A 55 107.933 10.634 6.685 1.00 0.00 N ATOM 881 CA ALA A 55 109.360 10.390 6.828 1.00 0.00 C ATOM 882 C ALA A 55 110.024 11.355 5.868 1.00 0.00 C ATOM 883 O ALA A 55 111.080 11.927 6.137 1.00 0.00 O ATOM 884 CB ALA A 55 109.714 8.945 6.501 1.00 0.00 C ATOM 0 H ALA A 55 107.378 9.816 6.434 1.00 0.00 H new ATOM 0 HA ALA A 55 109.696 10.546 7.853 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.788 8.798 6.618 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.180 8.278 7.178 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.428 8.724 5.473 1.00 0.00 H new