USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 293 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 :FLIP amide:sc=-0.00236 F(o=-6.6,f=-4.3) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -4.32! C(o=-6.6!,f=-4.3!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.314 K(o=-0.31,f=-3!) USER MOD Single : A 11 ASN : amide:sc= -0.383 K(o=-0.38,f=-2.5!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.35 F(o=-2.1,f=-0.35) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -4.91! C(o=-4.9!,f=-7.6!) USER MOD Single : A 26 GLN : amide:sc= -7.47! C(o=-7.5!,f=-8.9!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0136 X(o=-0.014,f=-0.24) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 126:sc= -2.14! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.616) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.211 6.803 -3.486 1.00 0.00 N ATOM 150 CA GLN A 9 1.260 5.747 -3.807 1.00 0.00 C ATOM 151 C GLN A 9 1.946 4.560 -4.479 1.00 0.00 C ATOM 152 O GLN A 9 1.711 3.409 -4.114 1.00 0.00 O ATOM 153 CB GLN A 9 0.157 6.286 -4.715 1.00 0.00 C ATOM 154 CG GLN A 9 -0.863 5.234 -5.100 1.00 0.00 C ATOM 155 CD GLN A 9 -1.961 5.775 -5.994 1.00 0.00 C ATOM 156 OE1 GLN A 9 -2.129 5.326 -7.126 1.00 0.00 O ATOM 157 NE2 GLN A 9 -2.715 6.744 -5.487 1.00 0.00 N ATOM 0 HA GLN A 9 0.823 5.401 -2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.351 7.108 -4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.607 6.695 -5.619 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.357 4.414 -5.610 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.309 4.820 -4.196 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.539 7.086 -4.542 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.470 7.146 -6.043 1.00 0.00 H new ATOM 166 N GLN A 10 2.783 4.846 -5.471 1.00 0.00 N ATOM 167 CA GLN A 10 3.488 3.797 -6.202 1.00 0.00 C ATOM 168 C GLN A 10 4.457 3.043 -5.297 1.00 0.00 C ATOM 169 O GLN A 10 4.470 1.810 -5.273 1.00 0.00 O ATOM 170 CB GLN A 10 4.243 4.399 -7.391 1.00 0.00 C ATOM 171 CG GLN A 10 3.762 3.885 -8.739 1.00 0.00 C ATOM 172 CD GLN A 10 3.688 4.977 -9.788 1.00 0.00 C ATOM 173 OE1 GLN A 10 3.855 6.152 -9.479 1.00 0.00 O ATOM 174 NE2 GLN A 10 3.436 4.582 -11.028 1.00 0.00 N ATOM 0 H GLN A 10 2.990 5.793 -5.787 1.00 0.00 H new ATOM 0 HA GLN A 10 2.746 3.087 -6.567 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.138 5.484 -7.366 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.305 4.179 -7.285 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.434 3.099 -9.085 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.777 3.433 -8.621 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.305 3.591 -11.231 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.373 5.269 -11.779 1.00 0.00 H new ATOM 183 N ASN A 11 5.271 3.787 -4.556 1.00 0.00 N ATOM 184 CA ASN A 11 6.247 3.184 -3.653 1.00 0.00 C ATOM 185 C ASN A 11 5.559 2.290 -2.623 1.00 0.00 C ATOM 186 O ASN A 11 6.140 1.314 -2.148 1.00 0.00 O ATOM 187 CB ASN A 11 7.058 4.278 -2.943 1.00 0.00 C ATOM 188 CG ASN A 11 8.531 4.229 -3.299 1.00 0.00 C ATOM 189 OD1 ASN A 11 8.929 3.560 -4.254 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.349 4.940 -2.532 1.00 0.00 N ATOM 0 H ASN A 11 5.275 4.807 -4.562 1.00 0.00 H new ATOM 0 HA ASN A 11 6.922 2.567 -4.245 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.655 5.255 -3.209 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.944 4.169 -1.865 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.351 4.947 -2.724 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.976 5.480 -1.751 1.00 0.00 H new ATOM 197 N ALA A 12 4.322 2.631 -2.279 1.00 0.00 N ATOM 198 CA ALA A 12 3.567 1.858 -1.301 1.00 0.00 C ATOM 199 C ALA A 12 3.061 0.544 -1.899 1.00 0.00 C ATOM 200 O ALA A 12 2.948 -0.457 -1.195 1.00 0.00 O ATOM 201 CB ALA A 12 2.414 2.686 -0.747 1.00 0.00 C ATOM 0 H ALA A 12 3.823 3.434 -2.661 1.00 0.00 H new ATOM 0 HA ALA A 12 4.237 1.605 -0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.859 2.095 -0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.807 3.581 -0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.749 2.975 -1.561 1.00 0.00 H new ATOM 207 N PHE A 13 2.771 0.545 -3.200 1.00 0.00 N ATOM 208 CA PHE A 13 2.290 -0.658 -3.887 1.00 0.00 C ATOM 209 C PHE A 13 3.241 -1.826 -3.653 1.00 0.00 C ATOM 210 O PHE A 13 2.838 -2.878 -3.155 1.00 0.00 O ATOM 211 CB PHE A 13 2.158 -0.391 -5.388 1.00 0.00 C ATOM 212 CG PHE A 13 1.628 -1.565 -6.161 1.00 0.00 C ATOM 213 CD1 PHE A 13 0.364 -2.067 -5.899 1.00 0.00 C ATOM 214 CD2 PHE A 13 2.394 -2.164 -7.148 1.00 0.00 C ATOM 215 CE1 PHE A 13 -0.128 -3.146 -6.609 1.00 0.00 C ATOM 216 CE2 PHE A 13 1.908 -3.244 -7.860 1.00 0.00 C ATOM 217 CZ PHE A 13 0.646 -3.736 -7.592 1.00 0.00 C ATOM 0 H PHE A 13 2.860 1.364 -3.801 1.00 0.00 H new ATOM 0 HA PHE A 13 1.312 -0.916 -3.481 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.497 0.462 -5.540 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.134 -0.114 -5.787 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.244 -1.610 -5.132 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.381 -1.783 -7.363 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.116 -3.528 -6.397 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.515 -3.703 -8.626 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.264 -4.579 -8.148 1.00 0.00 H new ATOM 227 N TYR A 14 4.508 -1.633 -4.008 1.00 0.00 N ATOM 228 CA TYR A 14 5.517 -2.673 -3.827 1.00 0.00 C ATOM 229 C TYR A 14 5.570 -3.108 -2.368 1.00 0.00 C ATOM 230 O TYR A 14 5.760 -4.285 -2.076 1.00 0.00 O ATOM 231 CB TYR A 14 6.890 -2.174 -4.286 1.00 0.00 C ATOM 232 CG TYR A 14 7.570 -3.099 -5.270 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.984 -3.392 -6.496 1.00 0.00 C ATOM 234 CD2 TYR A 14 8.798 -3.677 -4.974 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.602 -4.235 -7.396 1.00 0.00 C ATOM 236 CE2 TYR A 14 9.419 -4.519 -5.866 1.00 0.00 C ATOM 237 CZ TYR A 14 8.821 -4.798 -7.079 1.00 0.00 C ATOM 238 OH TYR A 14 9.439 -5.641 -7.974 1.00 0.00 O ATOM 0 H TYR A 14 4.860 -0.769 -4.421 1.00 0.00 H new ATOM 0 HA TYR A 14 5.242 -3.533 -4.437 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.776 -1.191 -4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.532 -2.048 -3.414 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.030 -2.953 -6.748 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.273 -3.462 -4.028 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.134 -4.453 -8.344 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.373 -4.961 -5.618 1.00 0.00 H new ATOM 0 HH TYR A 14 10.289 -5.951 -7.598 1.00 0.00 H new ATOM 248 N GLU A 15 5.376 -2.157 -1.459 1.00 0.00 N ATOM 249 CA GLU A 15 5.374 -2.467 -0.033 1.00 0.00 C ATOM 250 C GLU A 15 4.138 -3.286 0.296 1.00 0.00 C ATOM 251 O GLU A 15 4.234 -4.352 0.899 1.00 0.00 O ATOM 252 CB GLU A 15 5.402 -1.186 0.798 1.00 0.00 C ATOM 253 CG GLU A 15 6.671 -0.368 0.616 1.00 0.00 C ATOM 254 CD GLU A 15 7.182 0.213 1.920 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.211 -0.525 2.928 1.00 0.00 O ATOM 256 OE2 GLU A 15 7.555 1.404 1.933 1.00 0.00 O ATOM 0 H GLU A 15 5.219 -1.174 -1.681 1.00 0.00 H new ATOM 0 HA GLU A 15 6.267 -3.043 0.210 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.542 -0.571 0.531 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.294 -1.444 1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.444 -0.997 0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.479 0.442 -0.088 1.00 0.00 H new ATOM 263 N VAL A 16 2.978 -2.804 -0.150 1.00 0.00 N ATOM 264 CA VAL A 16 1.721 -3.524 0.048 1.00 0.00 C ATOM 265 C VAL A 16 1.949 -4.994 -0.232 1.00 0.00 C ATOM 266 O VAL A 16 1.489 -5.880 0.488 1.00 0.00 O ATOM 267 CB VAL A 16 0.650 -3.013 -0.923 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.632 -3.805 -0.769 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.408 -1.527 -0.723 1.00 0.00 C ATOM 0 H VAL A 16 2.883 -1.920 -0.650 1.00 0.00 H new ATOM 0 HA VAL A 16 1.386 -3.368 1.073 1.00 0.00 H new ATOM 0 HB VAL A 16 1.011 -3.157 -1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.379 -3.427 -1.467 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.438 -4.857 -0.980 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.003 -3.702 0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.355 -1.185 -1.422 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.072 -1.347 0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.334 -0.980 -0.901 1.00 0.00 H new ATOM 279 N LEU A 17 2.690 -5.213 -1.301 1.00 0.00 N ATOM 280 CA LEU A 17 3.053 -6.533 -1.758 1.00 0.00 C ATOM 281 C LEU A 17 4.239 -7.065 -0.944 1.00 0.00 C ATOM 282 O LEU A 17 4.314 -8.250 -0.615 1.00 0.00 O ATOM 283 CB LEU A 17 3.420 -6.439 -3.228 1.00 0.00 C ATOM 284 CG LEU A 17 2.273 -6.038 -4.151 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.719 -6.129 -5.595 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.056 -6.916 -3.915 1.00 0.00 C ATOM 0 H LEU A 17 3.061 -4.463 -1.884 1.00 0.00 H new ATOM 0 HA LEU A 17 2.218 -7.221 -1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.228 -5.716 -3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.809 -7.404 -3.553 1.00 0.00 H new ATOM 0 HG LEU A 17 1.993 -5.008 -3.930 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.896 -5.842 -6.249 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.563 -5.459 -5.758 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.020 -7.152 -5.819 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.252 -6.611 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.315 -7.957 -4.110 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.727 -6.811 -2.881 1.00 0.00 H new ATOM 298 N ASN A 18 5.155 -6.149 -0.631 1.00 0.00 N ATOM 299 CA ASN A 18 6.367 -6.426 0.143 1.00 0.00 C ATOM 300 C ASN A 18 6.958 -7.808 -0.139 1.00 0.00 C ATOM 301 O ASN A 18 7.803 -7.960 -1.020 1.00 0.00 O ATOM 302 CB ASN A 18 6.099 -6.258 1.647 1.00 0.00 C ATOM 303 CG ASN A 18 7.336 -6.516 2.488 1.00 0.00 C ATOM 304 OD1 ASN A 18 7.342 -7.631 3.208 1.00 0.00 O flip ATOM 305 ND2 ASN A 18 8.275 -5.721 2.490 1.00 0.00 N flip ATOM 0 H ASN A 18 5.074 -5.172 -0.914 1.00 0.00 H new ATOM 0 HA ASN A 18 7.110 -5.696 -0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.737 -5.248 1.838 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.307 -6.943 1.951 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.229 -4.876 1.921 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.100 -5.907 3.060 1.00 0.00 H new ATOM 312 N MET A 19 6.542 -8.799 0.638 1.00 0.00 N ATOM 313 CA MET A 19 7.068 -10.154 0.493 1.00 0.00 C ATOM 314 C MET A 19 5.993 -11.152 0.061 1.00 0.00 C ATOM 315 O MET A 19 4.819 -10.805 -0.060 1.00 0.00 O ATOM 316 CB MET A 19 7.691 -10.605 1.816 1.00 0.00 C ATOM 317 CG MET A 19 9.208 -10.523 1.833 1.00 0.00 C ATOM 318 SD MET A 19 9.924 -11.179 3.352 1.00 0.00 S ATOM 319 CE MET A 19 11.361 -10.124 3.532 1.00 0.00 C ATOM 0 H MET A 19 5.844 -8.693 1.374 1.00 0.00 H new ATOM 0 HA MET A 19 7.824 -10.131 -0.292 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.293 -9.990 2.624 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.389 -11.632 2.019 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.607 -11.073 0.981 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.513 -9.484 1.712 1.00 0.00 H new ATOM 0 HE1 MET A 19 11.910 -10.407 4.430 1.00 0.00 H new ATOM 0 HE2 MET A 19 12.007 -10.237 2.661 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.042 -9.085 3.614 1.00 0.00 H new ATOM 329 N PRO A 20 6.394 -12.420 -0.170 1.00 0.00 N ATOM 330 CA PRO A 20 5.476 -13.485 -0.583 1.00 0.00 C ATOM 331 C PRO A 20 4.532 -13.902 0.541 1.00 0.00 C ATOM 332 O PRO A 20 3.416 -14.353 0.285 1.00 0.00 O ATOM 333 CB PRO A 20 6.406 -14.651 -0.961 1.00 0.00 C ATOM 334 CG PRO A 20 7.781 -14.074 -0.996 1.00 0.00 C ATOM 335 CD PRO A 20 7.769 -12.914 -0.047 1.00 0.00 C ATOM 0 HA PRO A 20 4.829 -13.163 -1.399 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.338 -15.458 -0.232 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.133 -15.072 -1.929 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.522 -14.815 -0.697 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.042 -13.751 -2.004 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.000 -13.221 0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.500 -12.154 -0.325 1.00 0.00 H new ATOM 343 N ASN A 21 4.984 -13.745 1.790 1.00 0.00 N ATOM 344 CA ASN A 21 4.172 -14.101 2.955 1.00 0.00 C ATOM 345 C ASN A 21 2.736 -13.619 2.770 1.00 0.00 C ATOM 346 O ASN A 21 1.785 -14.275 3.193 1.00 0.00 O ATOM 347 CB ASN A 21 4.766 -13.491 4.226 1.00 0.00 C ATOM 348 CG ASN A 21 6.046 -14.179 4.653 1.00 0.00 C ATOM 349 OD1 ASN A 21 7.140 -13.426 4.691 1.00 0.00 O flip ATOM 350 ND2 ASN A 21 6.056 -15.376 4.945 1.00 0.00 N flip ATOM 0 H ASN A 21 5.906 -13.374 2.018 1.00 0.00 H new ATOM 0 HA ASN A 21 4.170 -15.187 3.053 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.964 -12.432 4.059 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.036 -13.556 5.032 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.193 -15.919 4.903 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.927 -15.824 5.229 1.00 0.00 H new ATOM 357 N LEU A 22 2.604 -12.474 2.116 1.00 0.00 N ATOM 358 CA LEU A 22 1.308 -11.884 1.837 1.00 0.00 C ATOM 359 C LEU A 22 1.052 -11.907 0.333 1.00 0.00 C ATOM 360 O LEU A 22 1.604 -12.745 -0.377 1.00 0.00 O ATOM 361 CB LEU A 22 1.278 -10.453 2.362 1.00 0.00 C ATOM 362 CG LEU A 22 0.170 -10.135 3.368 1.00 0.00 C ATOM 363 CD1 LEU A 22 0.004 -8.637 3.471 1.00 0.00 C ATOM 364 CD2 LEU A 22 -1.150 -10.786 2.968 1.00 0.00 C ATOM 0 H LEU A 22 3.393 -11.930 1.765 1.00 0.00 H new ATOM 0 HA LEU A 22 0.526 -12.457 2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.239 -10.237 2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.177 -9.777 1.513 1.00 0.00 H new ATOM 0 HG LEU A 22 0.456 -10.542 4.338 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.785 -8.407 4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.940 -8.189 3.806 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.263 -8.233 2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.915 -10.540 3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.456 -10.417 1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.024 -11.868 2.924 1.00 0.00 H new ATOM 376 N ASN A 23 0.228 -10.973 -0.138 1.00 0.00 N ATOM 377 CA ASN A 23 -0.102 -10.851 -1.564 1.00 0.00 C ATOM 378 C ASN A 23 -1.392 -11.585 -1.904 1.00 0.00 C ATOM 379 O ASN A 23 -1.473 -12.305 -2.901 1.00 0.00 O ATOM 380 CB ASN A 23 1.037 -11.355 -2.463 1.00 0.00 C ATOM 381 CG ASN A 23 0.847 -10.952 -3.912 1.00 0.00 C ATOM 382 OD1 ASN A 23 1.158 -9.826 -4.302 1.00 0.00 O ATOM 383 ND2 ASN A 23 0.331 -11.873 -4.721 1.00 0.00 N ATOM 0 H ASN A 23 -0.231 -10.279 0.453 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.244 -9.788 -1.757 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.986 -10.960 -2.100 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.097 -12.441 -2.395 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.179 -11.659 -5.707 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.087 -12.794 -4.356 1.00 0.00 H new ATOM 390 N GLU A 24 -2.405 -11.377 -1.077 1.00 0.00 N ATOM 391 CA GLU A 24 -3.707 -11.996 -1.291 1.00 0.00 C ATOM 392 C GLU A 24 -4.854 -11.003 -1.061 1.00 0.00 C ATOM 393 O GLU A 24 -5.322 -10.357 -1.998 1.00 0.00 O ATOM 394 CB GLU A 24 -3.861 -13.226 -0.386 1.00 0.00 C ATOM 395 CG GLU A 24 -5.294 -13.717 -0.243 1.00 0.00 C ATOM 396 CD GLU A 24 -5.370 -15.206 0.025 1.00 0.00 C ATOM 397 OE1 GLU A 24 -4.523 -15.724 0.774 1.00 0.00 O ATOM 398 OE2 GLU A 24 -6.291 -15.858 -0.521 1.00 0.00 O ATOM 0 H GLU A 24 -2.352 -10.783 -0.249 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.760 -12.314 -2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.249 -14.035 -0.784 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.470 -12.987 0.603 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.780 -13.179 0.571 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.847 -13.486 -1.153 1.00 0.00 H new ATOM 405 N ASP A 25 -5.317 -10.908 0.179 1.00 0.00 N ATOM 406 CA ASP A 25 -6.424 -10.023 0.530 1.00 0.00 C ATOM 407 C ASP A 25 -5.958 -8.630 0.949 1.00 0.00 C ATOM 408 O ASP A 25 -6.461 -7.616 0.469 1.00 0.00 O ATOM 409 CB ASP A 25 -7.215 -10.653 1.671 1.00 0.00 C ATOM 410 CG ASP A 25 -8.434 -11.399 1.188 1.00 0.00 C ATOM 411 OD1 ASP A 25 -8.302 -12.585 0.810 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.529 -10.802 1.181 1.00 0.00 O ATOM 0 H ASP A 25 -4.940 -11.437 0.965 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.043 -9.901 -0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.569 -11.337 2.222 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.523 -9.874 2.369 1.00 0.00 H new ATOM 417 N GLN A 26 -5.028 -8.611 1.889 1.00 0.00 N ATOM 418 CA GLN A 26 -4.492 -7.377 2.461 1.00 0.00 C ATOM 419 C GLN A 26 -4.263 -6.277 1.443 1.00 0.00 C ATOM 420 O GLN A 26 -4.477 -5.099 1.730 1.00 0.00 O ATOM 421 CB GLN A 26 -3.182 -7.672 3.176 1.00 0.00 C ATOM 422 CG GLN A 26 -3.356 -7.931 4.662 1.00 0.00 C ATOM 423 CD GLN A 26 -3.963 -6.750 5.393 1.00 0.00 C ATOM 424 OE1 GLN A 26 -3.896 -5.614 4.925 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.562 -7.015 6.549 1.00 0.00 N ATOM 0 H GLN A 26 -4.617 -9.457 2.283 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.248 -7.011 3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.712 -8.541 2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.503 -6.831 3.038 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.991 -8.806 4.803 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.387 -8.167 5.102 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.594 -7.972 6.899 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.990 -6.261 7.086 1.00 0.00 H new ATOM 434 N ARG A 27 -3.807 -6.654 0.274 1.00 0.00 N ATOM 435 CA ARG A 27 -3.524 -5.678 -0.767 1.00 0.00 C ATOM 436 C ARG A 27 -4.778 -5.320 -1.531 1.00 0.00 C ATOM 437 O ARG A 27 -4.868 -4.244 -2.110 1.00 0.00 O ATOM 438 CB ARG A 27 -2.444 -6.180 -1.710 1.00 0.00 C ATOM 439 CG ARG A 27 -1.264 -6.795 -0.974 1.00 0.00 C ATOM 440 CD ARG A 27 -1.583 -8.198 -0.495 1.00 0.00 C ATOM 441 NE ARG A 27 -2.521 -8.876 -1.399 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.340 -9.014 -2.719 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.217 -8.612 -3.292 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.284 -9.572 -3.464 1.00 0.00 N ATOM 0 H ARG A 27 -3.622 -7.623 0.013 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.154 -4.775 -0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.872 -6.921 -2.385 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.092 -5.353 -2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.396 -6.822 -1.633 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.998 -6.169 -0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.662 -8.777 -0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.010 -8.153 0.507 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.370 -9.269 -0.993 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.478 -8.192 -2.728 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.090 -8.722 -4.298 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.149 -9.897 -3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.145 -9.677 -4.469 1.00 0.00 H new ATOM 458 N ASN A 28 -5.764 -6.206 -1.519 1.00 0.00 N ATOM 459 CA ASN A 28 -7.011 -5.909 -2.206 1.00 0.00 C ATOM 460 C ASN A 28 -7.521 -4.543 -1.746 1.00 0.00 C ATOM 461 O ASN A 28 -7.935 -3.709 -2.554 1.00 0.00 O ATOM 462 CB ASN A 28 -8.050 -6.989 -1.920 1.00 0.00 C ATOM 463 CG ASN A 28 -8.983 -7.211 -3.093 1.00 0.00 C ATOM 464 OD1 ASN A 28 -9.963 -6.485 -3.268 1.00 0.00 O ATOM 465 ND2 ASN A 28 -8.687 -8.218 -3.906 1.00 0.00 N ATOM 0 H ASN A 28 -5.728 -7.113 -1.054 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.835 -5.888 -3.282 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.543 -7.924 -1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.633 -6.707 -1.043 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.281 -8.414 -4.712 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.866 -8.795 -3.725 1.00 0.00 H new ATOM 472 N ALA A 29 -7.450 -4.317 -0.437 1.00 0.00 N ATOM 473 CA ALA A 29 -7.876 -3.052 0.147 1.00 0.00 C ATOM 474 C ALA A 29 -6.720 -2.058 0.202 1.00 0.00 C ATOM 475 O ALA A 29 -6.931 -0.846 0.166 1.00 0.00 O ATOM 476 CB ALA A 29 -8.446 -3.279 1.539 1.00 0.00 C ATOM 0 H ALA A 29 -7.101 -4.996 0.239 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.655 -2.630 -0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.760 -2.325 1.963 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.304 -3.949 1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.683 -3.726 2.176 1.00 0.00 H new ATOM 482 N PHE A 30 -5.494 -2.575 0.288 1.00 0.00 N ATOM 483 CA PHE A 30 -4.313 -1.719 0.346 1.00 0.00 C ATOM 484 C PHE A 30 -3.989 -1.151 -1.030 1.00 0.00 C ATOM 485 O PHE A 30 -3.717 0.041 -1.165 1.00 0.00 O ATOM 486 CB PHE A 30 -3.123 -2.478 0.937 1.00 0.00 C ATOM 487 CG PHE A 30 -3.088 -2.417 2.430 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.223 -2.670 3.186 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.921 -2.076 3.074 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.180 -2.588 4.561 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.872 -1.984 4.440 1.00 0.00 C ATOM 492 CZ PHE A 30 -3.002 -2.241 5.192 1.00 0.00 C ATOM 0 H PHE A 30 -5.295 -3.575 0.319 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.528 -0.878 1.006 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.168 -3.520 0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.197 -2.063 0.538 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.147 -2.933 2.693 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.031 -1.878 2.495 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.066 -2.795 5.144 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.949 -1.710 4.929 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.964 -2.171 6.269 1.00 0.00 H new ATOM 502 N ILE A 31 -4.067 -1.983 -2.060 1.00 0.00 N ATOM 503 CA ILE A 31 -3.830 -1.516 -3.407 1.00 0.00 C ATOM 504 C ILE A 31 -4.830 -0.403 -3.706 1.00 0.00 C ATOM 505 O ILE A 31 -4.506 0.584 -4.365 1.00 0.00 O ATOM 506 CB ILE A 31 -3.989 -2.658 -4.434 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.986 -3.783 -4.152 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.805 -2.120 -5.839 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.458 -5.143 -4.618 1.00 0.00 C ATOM 0 H ILE A 31 -4.291 -2.975 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.808 -1.147 -3.486 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.994 -3.071 -4.345 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.041 -3.548 -4.642 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.789 -3.823 -3.081 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.919 -2.932 -6.557 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.554 -1.353 -6.036 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.809 -1.687 -5.935 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.699 -5.890 -4.386 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.387 -5.400 -4.109 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.628 -5.120 -5.694 1.00 0.00 H new ATOM 521 N GLN A 32 -6.047 -0.565 -3.174 1.00 0.00 N ATOM 522 CA GLN A 32 -7.095 0.433 -3.339 1.00 0.00 C ATOM 523 C GLN A 32 -6.797 1.640 -2.452 1.00 0.00 C ATOM 524 O GLN A 32 -6.760 2.777 -2.925 1.00 0.00 O ATOM 525 CB GLN A 32 -8.461 -0.160 -2.984 1.00 0.00 C ATOM 526 CG GLN A 32 -9.626 0.776 -3.270 1.00 0.00 C ATOM 527 CD GLN A 32 -10.911 0.034 -3.553 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.948 -0.871 -4.384 1.00 0.00 O ATOM 529 NE2 GLN A 32 -11.983 0.415 -2.863 1.00 0.00 N ATOM 0 H GLN A 32 -6.325 -1.380 -2.627 1.00 0.00 H new ATOM 0 HA GLN A 32 -7.120 0.751 -4.381 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.603 -1.084 -3.544 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.469 -0.424 -1.926 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.773 1.438 -2.417 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.379 1.407 -4.124 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.909 1.171 -2.182 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.879 -0.049 -3.015 1.00 0.00 H new ATOM 538 N SER A 33 -6.556 1.380 -1.163 1.00 0.00 N ATOM 539 CA SER A 33 -6.224 2.442 -0.211 1.00 0.00 C ATOM 540 C SER A 33 -5.079 3.286 -0.748 1.00 0.00 C ATOM 541 O SER A 33 -4.955 4.471 -0.441 1.00 0.00 O ATOM 542 CB SER A 33 -5.824 1.844 1.139 1.00 0.00 C ATOM 543 OG SER A 33 -6.948 1.703 1.990 1.00 0.00 O ATOM 0 H SER A 33 -6.585 0.445 -0.757 1.00 0.00 H new ATOM 0 HA SER A 33 -7.105 3.069 -0.076 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.357 0.871 0.985 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.081 2.482 1.617 1.00 0.00 H new ATOM 0 HG SER A 33 -6.665 1.317 2.845 1.00 0.00 H new ATOM 656 N SER A 41 -0.963 6.591 1.389 1.00 0.00 N ATOM 657 CA SER A 41 -0.283 5.453 0.791 1.00 0.00 C ATOM 658 C SER A 41 0.826 4.948 1.697 1.00 0.00 C ATOM 659 O SER A 41 1.200 3.776 1.648 1.00 0.00 O ATOM 660 CB SER A 41 0.256 5.810 -0.590 1.00 0.00 C ATOM 661 OG SER A 41 -0.696 5.499 -1.592 1.00 0.00 O ATOM 0 HA SER A 41 -1.008 4.648 0.671 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.499 6.872 -0.628 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.181 5.265 -0.778 1.00 0.00 H new ATOM 0 HG SER A 41 -0.866 6.294 -2.140 1.00 0.00 H new ATOM 667 N ALA A 42 1.322 5.824 2.554 1.00 0.00 N ATOM 668 CA ALA A 42 2.350 5.442 3.502 1.00 0.00 C ATOM 669 C ALA A 42 1.738 4.528 4.558 1.00 0.00 C ATOM 670 O ALA A 42 2.432 3.743 5.204 1.00 0.00 O ATOM 671 CB ALA A 42 2.981 6.670 4.142 1.00 0.00 C ATOM 0 H ALA A 42 1.030 6.800 2.612 1.00 0.00 H new ATOM 0 HA ALA A 42 3.142 4.906 2.979 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.749 6.358 4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.431 7.292 3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.215 7.241 4.667 1.00 0.00 H new ATOM 677 N ASN A 43 0.417 4.639 4.710 1.00 0.00 N ATOM 678 CA ASN A 43 -0.331 3.833 5.663 1.00 0.00 C ATOM 679 C ASN A 43 -0.417 2.407 5.162 1.00 0.00 C ATOM 680 O ASN A 43 -0.145 1.453 5.891 1.00 0.00 O ATOM 681 CB ASN A 43 -1.736 4.410 5.804 1.00 0.00 C ATOM 682 CG ASN A 43 -2.362 4.103 7.150 1.00 0.00 C ATOM 683 OD1 ASN A 43 -2.354 4.939 8.055 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.909 2.901 7.289 1.00 0.00 N ATOM 0 H ASN A 43 -0.158 5.290 4.175 1.00 0.00 H new ATOM 0 HA ASN A 43 0.171 3.844 6.630 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.696 5.490 5.664 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.370 4.009 5.013 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.346 2.639 8.173 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.892 2.240 6.512 1.00 0.00 H new ATOM 691 N VAL A 44 -0.776 2.282 3.895 1.00 0.00 N ATOM 692 CA VAL A 44 -0.880 0.987 3.253 1.00 0.00 C ATOM 693 C VAL A 44 0.465 0.272 3.286 1.00 0.00 C ATOM 694 O VAL A 44 0.549 -0.904 3.631 1.00 0.00 O ATOM 695 CB VAL A 44 -1.361 1.094 1.789 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.839 0.776 1.700 1.00 0.00 C ATOM 697 CG2 VAL A 44 -1.091 2.457 1.168 1.00 0.00 C ATOM 0 H VAL A 44 -1.002 3.070 3.288 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.623 0.417 3.811 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.785 0.365 1.220 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -3.166 0.855 0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.015 -0.238 2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.400 1.482 2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.452 2.466 0.140 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.608 3.227 1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.019 2.655 1.178 1.00 0.00 H new ATOM 707 N LEU A 45 1.517 1.002 2.938 1.00 0.00 N ATOM 708 CA LEU A 45 2.866 0.455 2.936 1.00 0.00 C ATOM 709 C LEU A 45 3.364 0.269 4.361 1.00 0.00 C ATOM 710 O LEU A 45 4.121 -0.658 4.647 1.00 0.00 O ATOM 711 CB LEU A 45 3.823 1.350 2.136 1.00 0.00 C ATOM 712 CG LEU A 45 4.226 2.669 2.794 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.286 2.431 3.857 1.00 0.00 C ATOM 714 CD2 LEU A 45 4.748 3.637 1.741 1.00 0.00 C ATOM 0 H LEU A 45 1.460 1.979 2.652 1.00 0.00 H new ATOM 0 HA LEU A 45 2.838 -0.520 2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.729 0.781 1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.359 1.575 1.176 1.00 0.00 H new ATOM 0 HG LEU A 45 3.348 3.103 3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.561 3.381 4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.892 1.761 4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.166 1.981 3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.033 4.575 2.218 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.617 3.203 1.246 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.968 3.828 1.004 1.00 0.00 H new ATOM 725 N ALA A 46 2.914 1.140 5.257 1.00 0.00 N ATOM 726 CA ALA A 46 3.299 1.047 6.656 1.00 0.00 C ATOM 727 C ALA A 46 2.821 -0.279 7.220 1.00 0.00 C ATOM 728 O ALA A 46 3.600 -1.066 7.770 1.00 0.00 O ATOM 729 CB ALA A 46 2.720 2.209 7.448 1.00 0.00 C ATOM 0 H ALA A 46 2.286 1.914 5.039 1.00 0.00 H new ATOM 0 HA ALA A 46 4.385 1.098 6.735 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.019 2.122 8.493 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.093 3.149 7.041 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.632 2.190 7.379 1.00 0.00 H new ATOM 735 N GLU A 47 1.538 -0.549 7.042 1.00 0.00 N ATOM 736 CA GLU A 47 0.981 -1.797 7.500 1.00 0.00 C ATOM 737 C GLU A 47 1.429 -2.902 6.560 1.00 0.00 C ATOM 738 O GLU A 47 1.622 -4.037 6.982 1.00 0.00 O ATOM 739 CB GLU A 47 -0.547 -1.736 7.586 1.00 0.00 C ATOM 740 CG GLU A 47 -1.108 -0.339 7.817 1.00 0.00 C ATOM 741 CD GLU A 47 -2.193 -0.314 8.878 1.00 0.00 C ATOM 742 OE1 GLU A 47 -1.893 -0.655 10.041 1.00 0.00 O ATOM 743 OE2 GLU A 47 -3.340 0.048 8.544 1.00 0.00 O ATOM 0 H GLU A 47 0.873 0.077 6.587 1.00 0.00 H new ATOM 0 HA GLU A 47 1.343 -2.001 8.508 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.967 -2.135 6.663 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.880 -2.386 8.395 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.299 0.329 8.114 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.512 0.046 6.881 1.00 0.00 H new ATOM 750 N ALA A 48 1.627 -2.561 5.276 1.00 0.00 N ATOM 751 CA ALA A 48 2.084 -3.548 4.294 1.00 0.00 C ATOM 752 C ALA A 48 3.231 -4.379 4.851 1.00 0.00 C ATOM 753 O ALA A 48 3.424 -5.534 4.475 1.00 0.00 O ATOM 754 CB ALA A 48 2.519 -2.861 3.020 1.00 0.00 C ATOM 0 H ALA A 48 1.480 -1.624 4.901 1.00 0.00 H new ATOM 0 HA ALA A 48 1.250 -4.214 4.073 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.856 -3.608 2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.680 -2.306 2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.336 -2.173 3.238 1.00 0.00 H new ATOM 760 N GLN A 49 3.981 -3.770 5.754 1.00 0.00 N ATOM 761 CA GLN A 49 5.108 -4.420 6.383 1.00 0.00 C ATOM 762 C GLN A 49 4.640 -5.294 7.545 1.00 0.00 C ATOM 763 O GLN A 49 5.183 -6.374 7.784 1.00 0.00 O ATOM 764 CB GLN A 49 6.078 -3.339 6.851 1.00 0.00 C ATOM 765 CG GLN A 49 6.314 -3.317 8.349 1.00 0.00 C ATOM 766 CD GLN A 49 7.369 -2.310 8.763 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.391 -2.669 9.348 1.00 0.00 O ATOM 768 NE2 GLN A 49 7.127 -1.040 8.458 1.00 0.00 N ATOM 0 H GLN A 49 3.822 -2.813 6.068 1.00 0.00 H new ATOM 0 HA GLN A 49 5.613 -5.077 5.675 1.00 0.00 H new ATOM 0 HB2 GLN A 49 7.034 -3.482 6.347 1.00 0.00 H new ATOM 0 HB3 GLN A 49 5.696 -2.366 6.541 1.00 0.00 H new ATOM 0 HG2 GLN A 49 5.378 -3.085 8.856 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.617 -4.311 8.679 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.266 -0.787 7.972 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.802 -0.318 8.709 1.00 0.00 H new ATOM 777 N LYS A 50 3.625 -4.818 8.260 1.00 0.00 N ATOM 778 CA LYS A 50 3.083 -5.561 9.394 1.00 0.00 C ATOM 779 C LYS A 50 2.160 -6.681 8.926 1.00 0.00 C ATOM 780 O LYS A 50 2.162 -7.771 9.490 1.00 0.00 O ATOM 781 CB LYS A 50 2.321 -4.624 10.339 1.00 0.00 C ATOM 782 CG LYS A 50 1.321 -5.340 11.240 1.00 0.00 C ATOM 783 CD LYS A 50 0.589 -4.366 12.149 1.00 0.00 C ATOM 784 CE LYS A 50 1.428 -3.997 13.360 1.00 0.00 C ATOM 785 NZ LYS A 50 2.173 -2.724 13.151 1.00 0.00 N ATOM 0 H LYS A 50 3.163 -3.927 8.076 1.00 0.00 H new ATOM 0 HA LYS A 50 3.922 -6.004 9.931 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.038 -4.089 10.961 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.793 -3.877 9.747 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.599 -5.879 10.627 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.842 -6.082 11.845 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.338 -3.464 11.591 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.351 -4.810 12.478 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.783 -3.901 14.233 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.134 -4.800 13.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.155 -2.839 13.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.168 -2.481 12.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.717 -1.962 13.692 1.00 0.00 H new ATOM 799 N LEU A 51 1.365 -6.398 7.903 1.00 0.00 N ATOM 800 CA LEU A 51 0.426 -7.380 7.375 1.00 0.00 C ATOM 801 C LEU A 51 1.171 -8.577 6.810 1.00 0.00 C ATOM 802 O LEU A 51 0.852 -9.726 7.111 1.00 0.00 O ATOM 803 CB LEU A 51 -0.471 -6.790 6.279 1.00 0.00 C ATOM 804 CG LEU A 51 -0.786 -5.299 6.387 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.805 -4.655 5.010 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.107 -5.083 7.101 1.00 0.00 C ATOM 0 H LEU A 51 1.351 -5.498 7.423 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.206 -7.690 8.207 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.005 -6.969 5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.413 -7.339 6.277 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.000 -4.823 6.974 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.031 -3.593 5.108 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.170 -4.776 4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.568 -5.133 4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.314 -4.015 7.168 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.906 -5.573 6.544 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.052 -5.506 8.104 1.00 0.00 H new ATOM 818 N ASN A 52 2.172 -8.302 5.987 1.00 0.00 N ATOM 819 CA ASN A 52 2.961 -9.371 5.383 1.00 0.00 C ATOM 820 C ASN A 52 3.488 -10.301 6.456 1.00 0.00 C ATOM 821 O ASN A 52 3.546 -11.518 6.273 1.00 0.00 O ATOM 822 CB ASN A 52 4.134 -8.804 4.592 1.00 0.00 C ATOM 823 CG ASN A 52 4.933 -9.890 3.903 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.615 -10.153 2.645 1.00 0.00 O flip ATOM 825 ND2 ASN A 52 5.833 -10.485 4.499 1.00 0.00 N flip ATOM 0 H ASN A 52 2.457 -7.359 5.723 1.00 0.00 H new ATOM 0 HA ASN A 52 2.311 -9.923 4.704 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.762 -8.100 3.847 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.786 -8.244 5.262 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.045 -10.250 5.469 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.366 -11.212 4.022 1.00 0.00 H new ATOM 832 N ASP A 53 3.872 -9.716 7.579 1.00 0.00 N ATOM 833 CA ASP A 53 4.396 -10.483 8.688 1.00 0.00 C ATOM 834 C ASP A 53 3.264 -10.970 9.588 1.00 0.00 C ATOM 835 O ASP A 53 3.401 -11.973 10.287 1.00 0.00 O ATOM 836 CB ASP A 53 5.393 -9.657 9.500 1.00 0.00 C ATOM 837 CG ASP A 53 6.330 -8.846 8.623 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.560 -9.254 7.466 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.834 -7.806 9.095 1.00 0.00 O ATOM 0 H ASP A 53 3.829 -8.710 7.743 1.00 0.00 H new ATOM 0 HA ASP A 53 4.917 -11.349 8.279 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.848 -8.984 10.162 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.979 -10.322 10.134 1.00 0.00 H new ATOM 844 N VAL A 54 2.144 -10.245 9.569 1.00 0.00 N ATOM 845 CA VAL A 54 0.991 -10.594 10.386 1.00 0.00 C ATOM 846 C VAL A 54 0.563 -12.040 10.143 1.00 0.00 C ATOM 847 O VAL A 54 -0.059 -12.667 11.001 1.00 0.00 O ATOM 848 CB VAL A 54 -0.205 -9.635 10.130 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.027 -10.059 8.920 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.090 -9.571 11.357 1.00 0.00 C ATOM 0 H VAL A 54 2.015 -9.412 8.994 1.00 0.00 H new ATOM 0 HA VAL A 54 1.294 -10.488 11.428 1.00 0.00 H new ATOM 0 HB VAL A 54 0.206 -8.647 9.921 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.852 -9.361 8.778 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.395 -10.059 8.032 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.423 -11.061 9.083 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.925 -8.897 11.168 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.471 -10.567 11.583 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.511 -9.203 12.204 1.00 0.00 H new