USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 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 21 ASN : amide:sc= -2.19 K(o=-5.3,f=-2.5) USER MOD Set 1.2: A 52 ASN : amide:sc= -3.07 K(o=-5.3,f=-11!) USER MOD Set 2.1: A 23 ASN : amide:sc= -1.02 X(o=-22,f=-23!) USER MOD Set 2.2: A 26 GLN : amide:sc= -14.3! C(o=-22!,f=-13!) USER MOD Set 2.3: A 55 GLN : amide:sc= -6.98! C(o=-22!,f=-18!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.527 USER MOD Single : A 18 ASN : amide:sc= -0.662 K(o=-0.66,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= 0.885 (180deg=0.809) USER MOD Single : A 33 SER OG : rot 65:sc= 0.757 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -2.2 K(o=-2.2,f=-0.68) USER MOD Single : A 41 SER OG : rot 180:sc= -2.26! USER MOD Single : A 43 ASN : amide:sc= -0.0608 K(o=-0.061,f=-1.2!) USER MOD Single : A 49 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.117) USER MOD Single : A 50 LYS NZ :NH3+ 166:sc= -0.779 (180deg=-1.7) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.675 -2.448 2.916 1.00 0.00 N ATOM 165 CA TRP A 11 7.998 -2.065 1.569 1.00 0.00 C ATOM 166 C TRP A 11 6.814 -1.405 0.896 1.00 0.00 C ATOM 167 O TRP A 11 6.916 -0.304 0.364 1.00 0.00 O ATOM 168 CB TRP A 11 8.370 -3.312 0.777 1.00 0.00 C ATOM 169 CG TRP A 11 8.992 -2.887 -0.489 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.220 -2.378 -0.563 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.449 -2.904 -1.836 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.491 -2.067 -1.884 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.430 -2.386 -2.710 1.00 0.00 C ATOM 174 CE3 TRP A 11 7.219 -3.318 -2.383 1.00 0.00 C ATOM 175 CZ2 TRP A 11 9.204 -2.283 -4.082 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.989 -3.216 -3.763 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.981 -2.702 -4.612 1.00 0.00 C ATOM 0 HA TRP A 11 8.828 -1.359 1.599 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.059 -3.934 1.349 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.484 -3.916 0.581 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.893 -2.232 0.269 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.365 -1.654 -2.208 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.450 -3.716 -1.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.969 -1.882 -4.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.043 -3.535 -4.175 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.799 -2.630 -5.674 1.00 0.00 H new ATOM 188 N ALA A 12 5.686 -2.093 0.928 1.00 0.00 N ATOM 189 CA ALA A 12 4.489 -1.571 0.318 1.00 0.00 C ATOM 190 C ALA A 12 3.967 -0.364 1.078 1.00 0.00 C ATOM 191 O ALA A 12 3.400 0.528 0.483 1.00 0.00 O ATOM 192 CB ALA A 12 3.409 -2.644 0.246 1.00 0.00 C ATOM 0 H ALA A 12 5.580 -3.007 1.368 1.00 0.00 H new ATOM 0 HA ALA A 12 4.745 -1.257 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.514 -2.229 -0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.769 -3.484 -0.348 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.170 -2.988 1.252 1.00 0.00 H new ATOM 198 N THR A 13 4.170 -0.331 2.395 1.00 0.00 N ATOM 199 CA THR A 13 3.663 0.780 3.196 1.00 0.00 C ATOM 200 C THR A 13 4.225 2.076 2.687 1.00 0.00 C ATOM 201 O THR A 13 3.478 3.025 2.476 1.00 0.00 O ATOM 202 CB THR A 13 4.019 0.598 4.685 1.00 0.00 C ATOM 203 OG1 THR A 13 3.321 -0.523 5.198 1.00 0.00 O ATOM 204 CG2 THR A 13 3.634 1.848 5.497 1.00 0.00 C ATOM 0 H THR A 13 4.672 -1.046 2.921 1.00 0.00 H new ATOM 0 HA THR A 13 2.577 0.798 3.107 1.00 0.00 H new ATOM 0 HB THR A 13 5.095 0.445 4.769 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.546 -0.643 6.144 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.895 1.696 6.544 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.173 2.713 5.111 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.561 2.021 5.412 1.00 0.00 H new ATOM 212 N TRP A 14 5.526 2.099 2.455 1.00 0.00 N ATOM 213 CA TRP A 14 6.160 3.288 1.938 1.00 0.00 C ATOM 214 C TRP A 14 5.731 3.519 0.473 1.00 0.00 C ATOM 215 O TRP A 14 5.527 4.664 0.071 1.00 0.00 O ATOM 216 CB TRP A 14 7.682 3.195 2.169 1.00 0.00 C ATOM 217 CG TRP A 14 8.359 2.315 1.176 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.966 1.146 1.477 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.539 2.513 -0.247 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.461 0.591 0.318 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.220 1.395 -0.770 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.160 3.534 -1.131 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.509 1.294 -2.118 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.449 3.434 -2.489 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.117 2.315 -2.978 1.00 0.00 C ATOM 0 H TRP A 14 6.155 1.313 2.616 1.00 0.00 H new ATOM 0 HA TRP A 14 5.833 4.179 2.473 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.115 4.194 2.119 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.871 2.816 3.173 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.049 0.717 2.465 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.946 -0.305 0.273 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.641 4.403 -0.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.034 0.431 -2.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.155 4.225 -3.163 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.333 2.239 -4.033 1.00 0.00 H new ATOM 236 N GLU A 15 5.555 2.430 -0.310 1.00 0.00 N ATOM 237 CA GLU A 15 5.116 2.538 -1.711 1.00 0.00 C ATOM 238 C GLU A 15 3.762 3.245 -1.813 1.00 0.00 C ATOM 239 O GLU A 15 3.577 4.169 -2.608 1.00 0.00 O ATOM 240 CB GLU A 15 4.920 1.130 -2.273 1.00 0.00 C ATOM 241 CG GLU A 15 6.235 0.372 -2.401 1.00 0.00 C ATOM 242 CD GLU A 15 6.479 -0.019 -3.862 1.00 0.00 C ATOM 243 OE1 GLU A 15 5.616 -0.667 -4.436 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.517 0.336 -4.389 1.00 0.00 O ATOM 0 H GLU A 15 5.711 1.473 0.007 1.00 0.00 H new ATOM 0 HA GLU A 15 5.872 3.101 -2.258 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.243 0.573 -1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.443 1.194 -3.251 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.057 0.991 -2.040 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.211 -0.521 -1.777 1.00 0.00 H new ATOM 251 N ILE A 16 2.838 2.794 -0.984 1.00 0.00 N ATOM 252 CA ILE A 16 1.481 3.342 -0.912 1.00 0.00 C ATOM 253 C ILE A 16 1.580 4.789 -0.479 1.00 0.00 C ATOM 254 O ILE A 16 1.037 5.699 -1.090 1.00 0.00 O ATOM 255 CB ILE A 16 0.740 2.532 0.161 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.940 1.020 -0.117 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.746 2.913 0.252 1.00 0.00 C ATOM 258 CD1 ILE A 16 -0.338 0.339 -0.565 1.00 0.00 C ATOM 0 H ILE A 16 3.003 2.028 -0.331 1.00 0.00 H new ATOM 0 HA ILE A 16 0.961 3.286 -1.868 1.00 0.00 H new ATOM 0 HB ILE A 16 1.163 2.770 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.704 0.893 -0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.310 0.534 0.786 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.229 2.314 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.836 3.970 0.503 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.229 2.726 -0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.143 -0.718 -0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.096 0.440 0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.696 0.805 -1.483 1.00 0.00 H new ATOM 270 N PHE A 17 2.312 4.954 0.594 1.00 0.00 N ATOM 271 CA PHE A 17 2.564 6.265 1.191 1.00 0.00 C ATOM 272 C PHE A 17 3.312 7.209 0.242 1.00 0.00 C ATOM 273 O PHE A 17 3.313 8.424 0.454 1.00 0.00 O ATOM 274 CB PHE A 17 3.403 6.084 2.457 1.00 0.00 C ATOM 275 CG PHE A 17 2.543 6.157 3.700 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.570 7.162 3.847 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.718 5.204 4.706 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.787 7.205 5.006 1.00 0.00 C ATOM 279 CE2 PHE A 17 1.937 5.250 5.861 1.00 0.00 C ATOM 280 CZ PHE A 17 0.972 6.252 6.016 1.00 0.00 C ATOM 0 H PHE A 17 2.759 4.183 1.091 1.00 0.00 H new ATOM 0 HA PHE A 17 1.596 6.712 1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.915 5.123 2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.173 6.854 2.499 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.428 7.897 3.069 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.461 4.429 4.589 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.038 7.975 5.122 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.077 4.512 6.637 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.371 6.290 6.913 1.00 0.00 H new ATOM 290 N ASN A 18 3.948 6.654 -0.790 1.00 0.00 N ATOM 291 CA ASN A 18 4.701 7.467 -1.748 1.00 0.00 C ATOM 292 C ASN A 18 3.762 8.077 -2.781 1.00 0.00 C ATOM 293 O ASN A 18 4.193 8.524 -3.848 1.00 0.00 O ATOM 294 CB ASN A 18 5.782 6.610 -2.433 1.00 0.00 C ATOM 295 CG ASN A 18 7.118 6.756 -1.701 1.00 0.00 C ATOM 296 OD1 ASN A 18 8.171 6.791 -2.336 1.00 0.00 O ATOM 297 ND2 ASN A 18 7.138 6.839 -0.399 1.00 0.00 N ATOM 0 H ASN A 18 3.958 5.653 -0.984 1.00 0.00 H new ATOM 0 HA ASN A 18 5.191 8.280 -1.212 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.476 5.564 -2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.894 6.917 -3.473 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.027 6.933 0.092 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.265 6.810 0.127 1.00 0.00 H new ATOM 304 N LEU A 19 2.473 8.101 -2.446 1.00 0.00 N ATOM 305 CA LEU A 19 1.471 8.658 -3.326 1.00 0.00 C ATOM 306 C LEU A 19 1.221 10.106 -2.973 1.00 0.00 C ATOM 307 O LEU A 19 1.013 10.432 -1.800 1.00 0.00 O ATOM 308 CB LEU A 19 0.184 7.860 -3.213 1.00 0.00 C ATOM 309 CG LEU A 19 0.370 6.493 -3.883 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.971 5.794 -4.023 1.00 0.00 C ATOM 311 CD2 LEU A 19 0.996 6.663 -5.257 1.00 0.00 C ATOM 0 H LEU A 19 2.106 7.738 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 19 1.829 8.605 -4.354 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.085 7.730 -2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.635 8.401 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 19 1.029 5.889 -3.260 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.828 4.824 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.412 5.652 -3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.637 6.404 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.123 5.686 -5.722 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.347 7.279 -5.879 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.968 7.146 -5.157 1.00 0.00 H new ATOM 323 N PRO A 20 1.278 10.991 -3.938 1.00 0.00 N ATOM 324 CA PRO A 20 1.101 12.428 -3.677 1.00 0.00 C ATOM 325 C PRO A 20 -0.334 12.876 -3.361 1.00 0.00 C ATOM 326 O PRO A 20 -0.549 14.080 -3.190 1.00 0.00 O ATOM 327 CB PRO A 20 1.611 13.132 -4.948 1.00 0.00 C ATOM 328 CG PRO A 20 2.058 12.064 -5.894 1.00 0.00 C ATOM 329 CD PRO A 20 1.526 10.734 -5.369 1.00 0.00 C ATOM 0 HA PRO A 20 1.649 12.687 -2.771 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.823 13.737 -5.395 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.434 13.806 -4.711 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.680 12.259 -6.898 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.146 12.042 -5.961 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.613 10.437 -5.886 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.249 9.931 -5.511 1.00 0.00 H new ATOM 337 N ASN A 21 -1.325 11.963 -3.306 1.00 0.00 N ATOM 338 CA ASN A 21 -2.693 12.405 -3.039 1.00 0.00 C ATOM 339 C ASN A 21 -3.334 11.648 -1.880 1.00 0.00 C ATOM 340 O ASN A 21 -4.433 12.000 -1.458 1.00 0.00 O ATOM 341 CB ASN A 21 -3.540 12.236 -4.305 1.00 0.00 C ATOM 342 CG ASN A 21 -2.881 12.932 -5.494 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.431 14.073 -5.381 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.802 12.313 -6.639 1.00 0.00 N ATOM 0 H ASN A 21 -1.206 10.959 -3.438 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.650 13.455 -2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.668 11.176 -4.524 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.535 12.650 -4.141 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.368 12.774 -7.439 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.174 11.368 -6.735 1.00 0.00 H new ATOM 351 N LEU A 22 -2.657 10.622 -1.357 1.00 0.00 N ATOM 352 CA LEU A 22 -3.206 9.852 -0.248 1.00 0.00 C ATOM 353 C LEU A 22 -3.196 10.614 1.059 1.00 0.00 C ATOM 354 O LEU A 22 -2.458 11.585 1.243 1.00 0.00 O ATOM 355 CB LEU A 22 -2.384 8.598 0.002 1.00 0.00 C ATOM 356 CG LEU A 22 -2.489 7.602 -1.146 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.736 6.330 -0.751 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.951 7.248 -1.393 1.00 0.00 C ATOM 0 H LEU A 22 -1.741 10.312 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.230 9.623 -0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.339 8.873 0.147 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.720 8.124 0.924 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.065 8.038 -2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.799 5.603 -1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.690 6.571 -0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.181 5.909 0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.019 6.535 -2.215 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.375 6.804 -0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.506 8.151 -1.649 1.00 0.00 H new ATOM 370 N ASN A 23 -3.983 10.083 1.983 1.00 0.00 N ATOM 371 CA ASN A 23 -4.070 10.592 3.333 1.00 0.00 C ATOM 372 C ASN A 23 -3.816 9.410 4.268 1.00 0.00 C ATOM 373 O ASN A 23 -3.976 8.254 3.863 1.00 0.00 O ATOM 374 CB ASN A 23 -5.447 11.216 3.587 1.00 0.00 C ATOM 375 CG ASN A 23 -6.547 10.264 3.136 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.689 9.184 3.693 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.330 10.598 2.149 1.00 0.00 N ATOM 0 H ASN A 23 -4.584 9.277 1.809 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.335 11.378 3.504 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.563 11.441 4.647 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.531 12.161 3.050 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.062 9.959 1.840 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.211 11.499 1.686 1.00 0.00 H new ATOM 384 N GLY A 24 -3.400 9.694 5.494 1.00 0.00 N ATOM 385 CA GLY A 24 -3.101 8.645 6.467 1.00 0.00 C ATOM 386 C GLY A 24 -4.204 7.587 6.543 1.00 0.00 C ATOM 387 O GLY A 24 -3.934 6.444 6.897 1.00 0.00 O ATOM 0 H GLY A 24 -3.261 10.643 5.842 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.159 8.165 6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.964 9.094 7.451 1.00 0.00 H new ATOM 391 N VAL A 25 -5.442 7.972 6.216 1.00 0.00 N ATOM 392 CA VAL A 25 -6.565 7.034 6.265 1.00 0.00 C ATOM 393 C VAL A 25 -6.518 6.039 5.103 1.00 0.00 C ATOM 394 O VAL A 25 -6.647 4.831 5.314 1.00 0.00 O ATOM 395 CB VAL A 25 -7.896 7.803 6.241 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.067 6.815 6.328 1.00 0.00 C ATOM 397 CG2 VAL A 25 -7.947 8.764 7.437 1.00 0.00 C ATOM 0 H VAL A 25 -5.689 8.916 5.918 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.487 6.470 7.194 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.972 8.368 5.312 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.008 7.364 6.311 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.030 6.131 5.480 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.995 6.247 7.255 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.889 9.312 7.424 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.870 8.196 8.364 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.117 9.468 7.374 1.00 0.00 H new ATOM 407 N GLN A 26 -6.348 6.551 3.879 1.00 0.00 N ATOM 408 CA GLN A 26 -6.305 5.702 2.698 1.00 0.00 C ATOM 409 C GLN A 26 -5.075 4.827 2.689 1.00 0.00 C ATOM 410 O GLN A 26 -5.168 3.630 2.420 1.00 0.00 O ATOM 411 CB GLN A 26 -6.352 6.575 1.450 1.00 0.00 C ATOM 412 CG GLN A 26 -7.735 7.225 1.369 1.00 0.00 C ATOM 413 CD GLN A 26 -7.880 8.067 0.104 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.853 8.806 -0.038 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.983 7.991 -0.834 1.00 0.00 N ATOM 0 H GLN A 26 -6.239 7.547 3.687 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.171 5.040 2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.576 7.339 1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.162 5.975 0.560 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.504 6.452 1.384 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.896 7.852 2.246 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.175 7.379 -0.719 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.087 8.543 -1.685 1.00 0.00 H new ATOM 424 N VAL A 27 -3.929 5.416 3.003 1.00 0.00 N ATOM 425 CA VAL A 27 -2.697 4.650 3.035 1.00 0.00 C ATOM 426 C VAL A 27 -2.833 3.526 4.045 1.00 0.00 C ATOM 427 O VAL A 27 -2.594 2.372 3.726 1.00 0.00 O ATOM 428 CB VAL A 27 -1.519 5.547 3.425 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.231 4.714 3.376 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.421 6.724 2.445 1.00 0.00 C ATOM 0 H VAL A 27 -3.829 6.404 3.235 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.510 4.238 2.043 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.664 5.940 4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.618 5.340 3.652 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.310 3.881 4.075 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.085 4.329 2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.582 7.361 2.724 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.268 6.345 1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.344 7.303 2.479 1.00 0.00 H new ATOM 440 N LYS A 28 -3.265 3.894 5.248 1.00 0.00 N ATOM 441 CA LYS A 28 -3.475 2.950 6.344 1.00 0.00 C ATOM 442 C LYS A 28 -4.405 1.841 5.900 1.00 0.00 C ATOM 443 O LYS A 28 -4.223 0.694 6.280 1.00 0.00 O ATOM 444 CB LYS A 28 -4.069 3.687 7.558 1.00 0.00 C ATOM 445 CG LYS A 28 -4.361 2.714 8.715 1.00 0.00 C ATOM 446 CD LYS A 28 -3.051 2.152 9.288 1.00 0.00 C ATOM 447 CE LYS A 28 -3.292 1.569 10.688 1.00 0.00 C ATOM 448 NZ LYS A 28 -4.573 0.803 10.711 1.00 0.00 N ATOM 0 H LYS A 28 -3.481 4.861 5.492 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.518 2.512 6.628 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.375 4.457 7.894 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.989 4.193 7.265 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.917 3.228 9.499 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.990 1.897 8.361 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.658 1.379 8.627 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.300 2.940 9.339 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.464 0.917 10.966 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.326 2.372 11.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.592 0.184 11.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.373 1.466 10.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.647 0.225 9.850 1.00 0.00 H new ATOM 462 N ALA A 29 -5.381 2.190 5.071 1.00 0.00 N ATOM 463 CA ALA A 29 -6.315 1.210 4.556 1.00 0.00 C ATOM 464 C ALA A 29 -5.561 0.190 3.723 1.00 0.00 C ATOM 465 O ALA A 29 -5.783 -1.015 3.843 1.00 0.00 O ATOM 466 CB ALA A 29 -7.362 1.900 3.693 1.00 0.00 C ATOM 0 H ALA A 29 -5.542 3.143 4.745 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.811 0.709 5.387 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.062 1.159 3.308 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.902 2.633 4.293 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.872 2.404 2.860 1.00 0.00 H new ATOM 472 N PHE A 30 -4.645 0.683 2.890 1.00 0.00 N ATOM 473 CA PHE A 30 -3.851 -0.175 2.075 1.00 0.00 C ATOM 474 C PHE A 30 -2.814 -0.862 2.949 1.00 0.00 C ATOM 475 O PHE A 30 -2.535 -2.048 2.769 1.00 0.00 O ATOM 476 CB PHE A 30 -3.232 0.623 0.946 1.00 0.00 C ATOM 477 CG PHE A 30 -4.332 1.304 0.165 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.383 0.541 -0.363 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.320 2.692 -0.018 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.408 1.165 -1.065 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.342 3.308 -0.722 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.387 2.543 -1.246 1.00 0.00 C ATOM 0 H PHE A 30 -4.450 1.678 2.777 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.463 -0.951 1.615 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.539 1.364 1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.657 -0.033 0.293 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.396 -0.530 -0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.513 3.283 0.390 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.220 0.579 -1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.331 4.378 -0.866 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.183 3.025 -1.795 1.00 0.00 H new ATOM 492 N ILE A 31 -2.289 -0.122 3.942 1.00 0.00 N ATOM 493 CA ILE A 31 -1.338 -0.705 4.879 1.00 0.00 C ATOM 494 C ILE A 31 -2.064 -1.847 5.597 1.00 0.00 C ATOM 495 O ILE A 31 -1.473 -2.879 5.918 1.00 0.00 O ATOM 496 CB ILE A 31 -0.817 0.305 5.944 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.298 1.647 5.347 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.338 -0.347 6.711 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.282 1.485 3.944 1.00 0.00 C ATOM 0 H ILE A 31 -2.507 0.861 4.107 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.465 -1.039 4.318 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.667 0.545 6.583 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.116 2.366 5.316 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.466 2.061 6.005 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.715 0.348 7.461 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.017 -1.253 7.201 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.139 -0.600 6.016 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.628 2.452 3.579 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.120 0.788 3.975 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.487 1.098 3.275 1.00 0.00 H new ATOM 511 N ASP A 32 -3.375 -1.648 5.824 1.00 0.00 N ATOM 512 CA ASP A 32 -4.201 -2.663 6.473 1.00 0.00 C ATOM 513 C ASP A 32 -4.374 -3.856 5.539 1.00 0.00 C ATOM 514 O ASP A 32 -4.320 -5.009 5.973 1.00 0.00 O ATOM 515 CB ASP A 32 -5.574 -2.073 6.860 1.00 0.00 C ATOM 516 CG ASP A 32 -5.437 -1.044 7.994 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.415 -1.040 8.668 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.359 -0.265 8.166 1.00 0.00 O ATOM 0 H ASP A 32 -3.876 -0.797 5.567 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.706 -2.997 7.385 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.028 -1.600 5.989 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.243 -2.875 7.172 1.00 0.00 H new ATOM 523 N SER A 33 -4.551 -3.563 4.249 1.00 0.00 N ATOM 524 CA SER A 33 -4.697 -4.609 3.238 1.00 0.00 C ATOM 525 C SER A 33 -3.416 -5.438 3.172 1.00 0.00 C ATOM 526 O SER A 33 -3.453 -6.645 2.925 1.00 0.00 O ATOM 527 CB SER A 33 -4.987 -3.985 1.873 1.00 0.00 C ATOM 528 OG SER A 33 -6.066 -3.067 1.991 1.00 0.00 O ATOM 0 H SER A 33 -4.596 -2.612 3.882 1.00 0.00 H new ATOM 0 HA SER A 33 -5.531 -5.256 3.510 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.100 -3.474 1.499 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.235 -4.763 1.151 1.00 0.00 H new ATOM 0 HG SER A 33 -5.797 -2.317 2.562 1.00 0.00 H new ATOM 534 N LEU A 34 -2.283 -4.768 3.411 1.00 0.00 N ATOM 535 CA LEU A 34 -0.971 -5.423 3.399 1.00 0.00 C ATOM 536 C LEU A 34 -0.960 -6.557 4.419 1.00 0.00 C ATOM 537 O LEU A 34 -0.514 -7.668 4.135 1.00 0.00 O ATOM 538 CB LEU A 34 0.126 -4.400 3.796 1.00 0.00 C ATOM 539 CG LEU A 34 1.124 -4.141 2.665 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.580 -5.458 2.036 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.447 -3.233 1.634 1.00 0.00 C ATOM 0 H LEU A 34 -2.249 -3.769 3.616 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.778 -5.812 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.345 -3.460 4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.661 -4.768 4.671 1.00 0.00 H new ATOM 0 HG LEU A 34 2.017 -3.650 3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.289 -5.252 1.234 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.060 -6.077 2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.717 -5.986 1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.139 -3.033 0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.443 -3.726 1.244 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.163 -2.293 2.108 1.00 0.00 H new ATOM 553 N ARG A 35 -1.462 -6.245 5.609 1.00 0.00 N ATOM 554 CA ARG A 35 -1.535 -7.213 6.703 1.00 0.00 C ATOM 555 C ARG A 35 -2.471 -8.362 6.339 1.00 0.00 C ATOM 556 O ARG A 35 -2.167 -9.530 6.588 1.00 0.00 O ATOM 557 CB ARG A 35 -2.068 -6.519 7.958 1.00 0.00 C ATOM 558 CG ARG A 35 -1.112 -5.402 8.394 1.00 0.00 C ATOM 559 CD ARG A 35 -1.810 -4.522 9.433 1.00 0.00 C ATOM 560 NE ARG A 35 -2.213 -5.326 10.584 1.00 0.00 N ATOM 561 CZ ARG A 35 -1.769 -5.058 11.806 1.00 0.00 C ATOM 562 NH1 ARG A 35 -2.428 -4.236 12.571 1.00 0.00 N ATOM 563 NH2 ARG A 35 -0.676 -5.618 12.240 1.00 0.00 N ATOM 0 H ARG A 35 -1.828 -5.322 5.844 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.536 -7.610 6.885 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.057 -6.105 7.761 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.181 -7.245 8.763 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.201 -5.829 8.814 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.815 -4.803 7.533 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.140 -3.724 9.754 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.684 -4.045 8.989 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.850 -6.111 10.446 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.285 -3.799 12.231 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.088 -4.029 13.510 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.161 -6.263 11.641 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.335 -5.412 13.179 1.00 0.00 H new ATOM 577 N ASP A 36 -3.609 -8.004 5.743 1.00 0.00 N ATOM 578 CA ASP A 36 -4.611 -8.983 5.328 1.00 0.00 C ATOM 579 C ASP A 36 -4.027 -9.940 4.299 1.00 0.00 C ATOM 580 O ASP A 36 -4.320 -11.138 4.301 1.00 0.00 O ATOM 581 CB ASP A 36 -5.829 -8.263 4.738 1.00 0.00 C ATOM 582 CG ASP A 36 -6.938 -9.266 4.426 1.00 0.00 C ATOM 583 OD1 ASP A 36 -7.696 -9.585 5.328 1.00 0.00 O ATOM 584 OD2 ASP A 36 -7.012 -9.705 3.288 1.00 0.00 O ATOM 0 H ASP A 36 -3.859 -7.037 5.536 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.920 -9.557 6.201 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.194 -7.515 5.442 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.542 -7.733 3.830 1.00 0.00 H new ATOM 589 N ASP A 37 -3.190 -9.386 3.437 1.00 0.00 N ATOM 590 CA ASP A 37 -2.529 -10.154 2.396 1.00 0.00 C ATOM 591 C ASP A 37 -1.356 -9.358 1.841 1.00 0.00 C ATOM 592 O ASP A 37 -1.536 -8.440 1.034 1.00 0.00 O ATOM 593 CB ASP A 37 -3.513 -10.515 1.273 1.00 0.00 C ATOM 594 CG ASP A 37 -2.983 -11.694 0.443 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.778 -11.770 0.233 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.793 -12.500 0.020 1.00 0.00 O ATOM 0 H ASP A 37 -2.951 -8.394 3.439 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.159 -11.084 2.828 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.482 -10.772 1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.669 -9.651 0.628 1.00 0.00 H new ATOM 601 N PRO A 38 -0.164 -9.681 2.276 1.00 0.00 N ATOM 602 CA PRO A 38 1.068 -8.980 1.839 1.00 0.00 C ATOM 603 C PRO A 38 1.473 -9.300 0.405 1.00 0.00 C ATOM 604 O PRO A 38 2.199 -8.528 -0.226 1.00 0.00 O ATOM 605 CB PRO A 38 2.135 -9.430 2.837 1.00 0.00 C ATOM 606 CG PRO A 38 1.480 -10.347 3.818 1.00 0.00 C ATOM 607 CD PRO A 38 0.143 -10.757 3.231 1.00 0.00 C ATOM 0 HA PRO A 38 0.921 -7.900 1.832 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.950 -9.939 2.322 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.568 -8.570 3.348 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.104 -11.222 4.001 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.342 -9.848 4.777 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.203 -11.726 2.736 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.624 -10.840 4.001 1.00 0.00 H new ATOM 615 N SER A 39 0.991 -10.427 -0.109 1.00 0.00 N ATOM 616 CA SER A 39 1.296 -10.833 -1.477 1.00 0.00 C ATOM 617 C SER A 39 0.650 -9.863 -2.458 1.00 0.00 C ATOM 618 O SER A 39 1.039 -9.783 -3.625 1.00 0.00 O ATOM 619 CB SER A 39 0.772 -12.249 -1.736 1.00 0.00 C ATOM 620 OG SER A 39 1.136 -13.092 -0.651 1.00 0.00 O ATOM 0 H SER A 39 0.389 -11.074 0.400 1.00 0.00 H new ATOM 0 HA SER A 39 2.377 -10.823 -1.615 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.312 -12.232 -1.851 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.185 -12.637 -2.667 1.00 0.00 H new ATOM 0 HG SER A 39 0.800 -13.998 -0.814 1.00 0.00 H new ATOM 626 N GLN A 40 -0.361 -9.146 -1.966 1.00 0.00 N ATOM 627 CA GLN A 40 -1.103 -8.196 -2.779 1.00 0.00 C ATOM 628 C GLN A 40 -0.499 -6.811 -2.742 1.00 0.00 C ATOM 629 O GLN A 40 -1.044 -5.922 -3.367 1.00 0.00 O ATOM 630 CB GLN A 40 -2.550 -8.089 -2.274 1.00 0.00 C ATOM 631 CG GLN A 40 -3.141 -9.483 -2.087 1.00 0.00 C ATOM 632 CD GLN A 40 -4.639 -9.410 -1.774 1.00 0.00 C ATOM 633 OE1 GLN A 40 -5.316 -10.436 -1.768 1.00 0.00 O ATOM 634 NE2 GLN A 40 -5.198 -8.261 -1.503 1.00 0.00 N ATOM 0 H GLN A 40 -0.683 -9.210 -1.000 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.067 -8.569 -3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.575 -7.545 -1.330 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.151 -7.522 -2.985 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.983 -10.072 -2.990 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.622 -9.996 -1.277 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.639 -7.408 -1.507 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.194 -8.217 -1.287 1.00 0.00 H new ATOM 643 N SER A 41 0.602 -6.617 -2.012 1.00 0.00 N ATOM 644 CA SER A 41 1.202 -5.295 -1.874 1.00 0.00 C ATOM 645 C SER A 41 1.149 -4.497 -3.171 1.00 0.00 C ATOM 646 O SER A 41 0.781 -3.330 -3.144 1.00 0.00 O ATOM 647 CB SER A 41 2.665 -5.463 -1.426 1.00 0.00 C ATOM 648 OG SER A 41 3.495 -4.493 -2.062 1.00 0.00 O ATOM 0 H SER A 41 1.092 -7.358 -1.510 1.00 0.00 H new ATOM 0 HA SER A 41 0.631 -4.737 -1.132 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.735 -5.357 -0.343 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.014 -6.466 -1.671 1.00 0.00 H new ATOM 0 HG SER A 41 4.422 -4.611 -1.766 1.00 0.00 H new ATOM 654 N ALA A 42 1.468 -5.124 -4.289 1.00 0.00 N ATOM 655 CA ALA A 42 1.426 -4.436 -5.569 1.00 0.00 C ATOM 656 C ALA A 42 0.001 -4.013 -5.917 1.00 0.00 C ATOM 657 O ALA A 42 -0.222 -2.940 -6.474 1.00 0.00 O ATOM 658 CB ALA A 42 1.972 -5.351 -6.653 1.00 0.00 C ATOM 0 H ALA A 42 1.757 -6.101 -4.338 1.00 0.00 H new ATOM 0 HA ALA A 42 2.040 -3.538 -5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.941 -4.836 -7.613 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.002 -5.619 -6.418 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.365 -6.255 -6.706 1.00 0.00 H new ATOM 664 N ASN A 43 -0.956 -4.864 -5.561 1.00 0.00 N ATOM 665 CA ASN A 43 -2.358 -4.596 -5.793 1.00 0.00 C ATOM 666 C ASN A 43 -2.830 -3.496 -4.855 1.00 0.00 C ATOM 667 O ASN A 43 -3.600 -2.627 -5.222 1.00 0.00 O ATOM 668 CB ASN A 43 -3.171 -5.866 -5.563 1.00 0.00 C ATOM 669 CG ASN A 43 -4.542 -5.773 -6.232 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.022 -4.683 -6.548 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.201 -6.869 -6.469 1.00 0.00 N ATOM 0 H ASN A 43 -0.774 -5.757 -5.104 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.498 -4.269 -6.823 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.628 -6.725 -5.958 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.296 -6.032 -4.493 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.116 -6.827 -6.917 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.802 -7.771 -6.207 1.00 0.00 H new ATOM 678 N LEU A 44 -2.320 -3.557 -3.635 1.00 0.00 N ATOM 679 CA LEU A 44 -2.618 -2.591 -2.599 1.00 0.00 C ATOM 680 C LEU A 44 -2.053 -1.282 -3.056 1.00 0.00 C ATOM 681 O LEU A 44 -2.672 -0.233 -2.909 1.00 0.00 O ATOM 682 CB LEU A 44 -2.011 -3.090 -1.278 1.00 0.00 C ATOM 683 CG LEU A 44 -2.467 -4.545 -1.097 1.00 0.00 C ATOM 684 CD1 LEU A 44 -1.998 -5.149 0.206 1.00 0.00 C ATOM 685 CD2 LEU A 44 -3.973 -4.615 -1.192 1.00 0.00 C ATOM 0 H LEU A 44 -1.678 -4.291 -3.336 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.686 -2.462 -2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.923 -3.027 -1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.345 -2.474 -0.443 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.011 -5.132 -1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.351 -6.178 0.278 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.909 -5.135 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.396 -4.570 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.298 -5.647 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.416 -3.996 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.293 -4.253 -2.169 1.00 0.00 H new ATOM 697 N LEU A 45 -0.901 -1.396 -3.701 1.00 0.00 N ATOM 698 CA LEU A 45 -0.253 -0.255 -4.304 1.00 0.00 C ATOM 699 C LEU A 45 -1.154 0.259 -5.401 1.00 0.00 C ATOM 700 O LEU A 45 -1.340 1.456 -5.580 1.00 0.00 O ATOM 701 CB LEU A 45 1.062 -0.664 -4.994 1.00 0.00 C ATOM 702 CG LEU A 45 2.272 -0.174 -4.241 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.074 1.298 -3.835 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.427 -1.117 -3.053 1.00 0.00 C ATOM 0 H LEU A 45 -0.398 -2.276 -3.817 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.056 0.481 -3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.104 -1.750 -5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.079 -0.263 -6.008 1.00 0.00 H new ATOM 0 HG LEU A 45 3.184 -0.188 -4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.952 1.647 -3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.936 1.906 -4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.194 1.384 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.291 -0.817 -2.461 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.531 -1.073 -2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.570 -2.136 -3.413 1.00 0.00 H new ATOM 716 N ALA A 46 -1.686 -0.712 -6.144 1.00 0.00 N ATOM 717 CA ALA A 46 -2.557 -0.445 -7.273 1.00 0.00 C ATOM 718 C ALA A 46 -3.790 0.277 -6.804 1.00 0.00 C ATOM 719 O ALA A 46 -4.194 1.297 -7.361 1.00 0.00 O ATOM 720 CB ALA A 46 -2.980 -1.768 -7.911 1.00 0.00 C ATOM 0 H ALA A 46 -1.521 -1.704 -5.974 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.022 0.169 -7.998 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.635 -1.570 -8.760 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.096 -2.306 -8.253 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.512 -2.373 -7.176 1.00 0.00 H new ATOM 726 N GLU A 47 -4.348 -0.259 -5.736 1.00 0.00 N ATOM 727 CA GLU A 47 -5.505 0.300 -5.113 1.00 0.00 C ATOM 728 C GLU A 47 -5.166 1.675 -4.591 1.00 0.00 C ATOM 729 O GLU A 47 -5.986 2.593 -4.601 1.00 0.00 O ATOM 730 CB GLU A 47 -5.879 -0.607 -3.963 1.00 0.00 C ATOM 731 CG GLU A 47 -6.563 -1.890 -4.465 1.00 0.00 C ATOM 732 CD GLU A 47 -7.775 -1.557 -5.342 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.658 -0.859 -4.865 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.801 -2.005 -6.477 1.00 0.00 O ATOM 0 H GLU A 47 -3.999 -1.103 -5.281 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.332 0.385 -5.817 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.985 -0.867 -3.396 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.546 -0.079 -3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.851 -2.488 -5.034 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.879 -2.495 -3.615 1.00 0.00 H new ATOM 741 N ALA A 48 -3.925 1.791 -4.150 1.00 0.00 N ATOM 742 CA ALA A 48 -3.414 3.035 -3.629 1.00 0.00 C ATOM 743 C ALA A 48 -3.345 4.060 -4.734 1.00 0.00 C ATOM 744 O ALA A 48 -3.780 5.196 -4.561 1.00 0.00 O ATOM 745 CB ALA A 48 -2.017 2.822 -3.077 1.00 0.00 C ATOM 0 H ALA A 48 -3.251 1.026 -4.145 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.077 3.386 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.634 3.764 -2.684 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.051 2.082 -2.277 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.362 2.467 -3.872 1.00 0.00 H new ATOM 751 N LYS A 49 -2.824 3.634 -5.888 1.00 0.00 N ATOM 752 CA LYS A 49 -2.738 4.524 -7.036 1.00 0.00 C ATOM 753 C LYS A 49 -4.135 4.931 -7.416 1.00 0.00 C ATOM 754 O LYS A 49 -4.381 6.065 -7.783 1.00 0.00 O ATOM 755 CB LYS A 49 -2.079 3.811 -8.206 1.00 0.00 C ATOM 756 CG LYS A 49 -0.563 3.744 -7.972 1.00 0.00 C ATOM 757 CD LYS A 49 -0.079 2.309 -8.159 1.00 0.00 C ATOM 758 CE LYS A 49 1.304 2.138 -7.522 1.00 0.00 C ATOM 759 NZ LYS A 49 2.287 3.019 -8.217 1.00 0.00 N ATOM 0 H LYS A 49 -2.462 2.693 -6.046 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.139 5.399 -6.784 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.487 2.806 -8.310 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.292 4.339 -9.135 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.048 4.406 -8.668 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.324 4.091 -6.967 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.786 1.615 -7.705 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.032 2.067 -9.221 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.261 2.389 -6.462 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.621 1.097 -7.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.251 2.770 -7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.202 2.890 -9.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.094 4.012 -7.976 1.00 0.00 H new ATOM 773 N LYS A 50 -5.046 3.977 -7.283 1.00 0.00 N ATOM 774 CA LYS A 50 -6.448 4.224 -7.584 1.00 0.00 C ATOM 775 C LYS A 50 -7.000 5.272 -6.634 1.00 0.00 C ATOM 776 O LYS A 50 -7.732 6.173 -7.049 1.00 0.00 O ATOM 777 CB LYS A 50 -7.268 2.924 -7.476 1.00 0.00 C ATOM 778 CG LYS A 50 -7.595 2.371 -8.881 1.00 0.00 C ATOM 779 CD LYS A 50 -6.757 1.113 -9.181 1.00 0.00 C ATOM 780 CE LYS A 50 -5.657 1.438 -10.204 1.00 0.00 C ATOM 781 NZ LYS A 50 -4.814 2.562 -9.703 1.00 0.00 N ATOM 0 H LYS A 50 -4.840 3.028 -6.970 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.525 4.591 -8.608 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.709 2.181 -6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.192 3.114 -6.930 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -8.656 2.130 -8.944 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.396 3.134 -9.633 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.309 0.738 -8.261 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.400 0.322 -9.567 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.038 0.558 -10.378 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.106 1.707 -11.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.944 2.623 -10.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.342 3.454 -9.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.567 2.394 -8.707 1.00 0.00 H new ATOM 795 N LEU A 51 -6.620 5.164 -5.364 1.00 0.00 N ATOM 796 CA LEU A 51 -7.067 6.134 -4.369 1.00 0.00 C ATOM 797 C LEU A 51 -6.380 7.470 -4.609 1.00 0.00 C ATOM 798 O LEU A 51 -7.018 8.521 -4.574 1.00 0.00 O ATOM 799 CB LEU A 51 -6.818 5.619 -2.942 1.00 0.00 C ATOM 800 CG LEU A 51 -8.165 5.226 -2.298 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.116 6.437 -2.247 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.819 4.097 -3.117 1.00 0.00 C ATOM 0 H LEU A 51 -6.014 4.427 -5.003 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.143 6.276 -4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.149 4.759 -2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.328 6.389 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.977 4.884 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.060 6.140 -1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.661 7.232 -1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.301 6.797 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.770 3.821 -2.661 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.992 4.441 -4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.159 3.230 -3.133 1.00 0.00 H new ATOM 814 N ASN A 52 -5.081 7.410 -4.887 1.00 0.00 N ATOM 815 CA ASN A 52 -4.305 8.607 -5.184 1.00 0.00 C ATOM 816 C ASN A 52 -4.861 9.282 -6.428 1.00 0.00 C ATOM 817 O ASN A 52 -5.056 10.492 -6.459 1.00 0.00 O ATOM 818 CB ASN A 52 -2.861 8.205 -5.433 1.00 0.00 C ATOM 819 CG ASN A 52 -2.027 9.391 -5.896 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.522 10.147 -5.078 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.849 9.595 -7.172 1.00 0.00 N ATOM 0 H ASN A 52 -4.544 6.543 -4.912 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.361 9.300 -4.344 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.434 7.792 -4.519 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.825 7.417 -6.185 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.288 10.386 -7.489 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.271 8.964 -7.853 1.00 0.00 H new ATOM 828 N ASP A 53 -5.124 8.460 -7.440 1.00 0.00 N ATOM 829 CA ASP A 53 -5.679 8.928 -8.701 1.00 0.00 C ATOM 830 C ASP A 53 -7.021 9.586 -8.442 1.00 0.00 C ATOM 831 O ASP A 53 -7.351 10.624 -9.019 1.00 0.00 O ATOM 832 CB ASP A 53 -5.842 7.744 -9.675 1.00 0.00 C ATOM 833 CG ASP A 53 -4.482 7.234 -10.183 1.00 0.00 C ATOM 834 OD1 ASP A 53 -3.495 7.945 -10.053 1.00 0.00 O ATOM 835 OD2 ASP A 53 -4.449 6.121 -10.686 1.00 0.00 O ATOM 0 H ASP A 53 -4.958 7.454 -7.407 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.003 9.655 -9.151 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.372 6.933 -9.176 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.455 8.051 -10.522 1.00 0.00 H new ATOM 840 N ALA A 54 -7.767 8.972 -7.537 1.00 0.00 N ATOM 841 CA ALA A 54 -9.066 9.475 -7.138 1.00 0.00 C ATOM 842 C ALA A 54 -8.902 10.771 -6.347 1.00 0.00 C ATOM 843 O ALA A 54 -9.732 11.676 -6.444 1.00 0.00 O ATOM 844 CB ALA A 54 -9.787 8.430 -6.285 1.00 0.00 C ATOM 0 H ALA A 54 -7.488 8.114 -7.062 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.659 9.677 -8.030 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.763 8.813 -5.988 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.917 7.515 -6.863 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.195 8.215 -5.395 1.00 0.00 H new ATOM 850 N GLN A 55 -7.811 10.852 -5.571 1.00 0.00 N ATOM 851 CA GLN A 55 -7.531 12.046 -4.771 1.00 0.00 C ATOM 852 C GLN A 55 -6.681 13.040 -5.559 1.00 0.00 C ATOM 853 O GLN A 55 -6.313 14.102 -5.051 1.00 0.00 O ATOM 854 CB GLN A 55 -6.836 11.648 -3.459 1.00 0.00 C ATOM 855 CG GLN A 55 -7.909 11.427 -2.385 1.00 0.00 C ATOM 856 CD GLN A 55 -7.284 11.421 -0.997 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.596 12.273 -0.165 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.413 10.509 -0.697 1.00 0.00 N ATOM 0 H GLN A 55 -7.116 10.111 -5.483 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.475 12.535 -4.530 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.250 10.740 -3.601 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.143 12.429 -3.146 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.661 12.213 -2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.421 10.481 -2.564 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.155 9.803 -1.387 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.986 10.497 0.229 1.00 0.00 H new ATOM 867 N ALA A 56 -6.383 12.686 -6.808 1.00 0.00 N ATOM 868 CA ALA A 56 -5.582 13.541 -7.682 1.00 0.00 C ATOM 869 C ALA A 56 -6.402 14.720 -8.187 1.00 0.00 C ATOM 870 O ALA A 56 -7.631 14.730 -8.070 1.00 0.00 O ATOM 871 CB ALA A 56 -5.043 12.732 -8.868 1.00 0.00 C ATOM 0 H ALA A 56 -6.685 11.812 -7.238 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.743 13.927 -7.103 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.448 13.381 -9.511 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.420 11.917 -8.499 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.877 12.322 -9.438 1.00 0.00 H new