USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 375 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 53 LYS NZ :NH3+ 167:sc= 0.814 (180deg=0) USER MOD Set 1.2: A 57 THR OG1 : rot 68:sc= 1.94 USER MOD Set 2.1: A 26 ASN : amide:sc= 0.873 K(o=2,f=-5.4!) USER MOD Set 2.2: A 60 LYS NZ :NH3+ 175:sc= 1.17 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 21 SER OG : rot 180:sc= 0.686 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0148 USER MOD Single : A 32 GLN : amide:sc= 0.414 K(o=0.41,f=-4.3!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.068 -10.369 -7.985 1.00 0.00 N ATOM 142 CA GLN A 13 5.016 -10.686 -7.007 1.00 0.00 C ATOM 143 C GLN A 13 5.556 -11.502 -5.814 1.00 0.00 C ATOM 144 O GLN A 13 5.032 -11.376 -4.709 1.00 0.00 O ATOM 145 CB GLN A 13 3.846 -11.408 -7.697 1.00 0.00 C ATOM 146 CG GLN A 13 4.220 -12.773 -8.313 1.00 0.00 C ATOM 147 CD GLN A 13 3.059 -13.469 -9.025 1.00 0.00 C ATOM 148 OE1 GLN A 13 1.931 -12.996 -9.108 1.00 0.00 O ATOM 149 NE2 GLN A 13 3.289 -14.645 -9.584 1.00 0.00 N ATOM 0 HA GLN A 13 4.650 -9.745 -6.598 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.046 -11.556 -6.971 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.449 -10.764 -8.482 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.035 -12.630 -9.022 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.594 -13.426 -7.525 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.218 -15.062 -9.530 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.537 -15.135 -10.069 1.00 0.00 H new ATOM 158 N ALA A 14 6.637 -12.268 -5.994 1.00 0.00 N ATOM 159 CA ALA A 14 7.290 -13.012 -4.915 1.00 0.00 C ATOM 160 C ALA A 14 8.004 -12.111 -3.882 1.00 0.00 C ATOM 161 O ALA A 14 8.211 -12.527 -2.737 1.00 0.00 O ATOM 162 CB ALA A 14 8.267 -14.003 -5.558 1.00 0.00 C ATOM 0 H ALA A 14 7.086 -12.389 -6.902 1.00 0.00 H new ATOM 0 HA ALA A 14 6.523 -13.534 -4.342 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.771 -14.574 -4.779 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.719 -14.683 -6.210 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.007 -13.457 -6.143 1.00 0.00 H new ATOM 168 N ASP A 15 8.352 -10.873 -4.255 1.00 0.00 N ATOM 169 CA ASP A 15 8.886 -9.845 -3.345 1.00 0.00 C ATOM 170 C ASP A 15 7.773 -9.031 -2.672 1.00 0.00 C ATOM 171 O ASP A 15 7.826 -8.741 -1.473 1.00 0.00 O ATOM 172 CB ASP A 15 9.842 -8.900 -4.095 1.00 0.00 C ATOM 173 CG ASP A 15 10.852 -9.602 -5.018 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.576 -10.521 -4.558 1.00 0.00 O ATOM 175 OD2 ASP A 15 10.948 -9.203 -6.206 1.00 0.00 O ATOM 0 H ASP A 15 8.269 -10.548 -5.218 1.00 0.00 H new ATOM 0 HA ASP A 15 9.434 -10.369 -2.562 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.250 -8.205 -4.690 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.391 -8.307 -3.364 1.00 0.00 H new ATOM 180 N LEU A 16 6.759 -8.675 -3.461 1.00 0.00 N ATOM 181 CA LEU A 16 5.654 -7.802 -3.062 1.00 0.00 C ATOM 182 C LEU A 16 4.651 -8.518 -2.154 1.00 0.00 C ATOM 183 O LEU A 16 4.289 -7.988 -1.111 1.00 0.00 O ATOM 184 CB LEU A 16 4.965 -7.250 -4.326 1.00 0.00 C ATOM 185 CG LEU A 16 5.845 -6.279 -5.134 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.268 -6.070 -6.533 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.924 -4.913 -4.453 1.00 0.00 C ATOM 0 H LEU A 16 6.681 -8.996 -4.426 1.00 0.00 H new ATOM 0 HA LEU A 16 6.060 -6.976 -2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.677 -8.084 -4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.047 -6.739 -4.035 1.00 0.00 H new ATOM 0 HG LEU A 16 6.839 -6.722 -5.195 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.903 -5.381 -7.089 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.225 -7.026 -7.055 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.264 -5.654 -6.454 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.552 -4.247 -5.045 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.923 -4.489 -4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.354 -5.027 -3.458 1.00 0.00 H new ATOM 199 N ASP A 17 4.210 -9.725 -2.505 1.00 0.00 N ATOM 200 CA ASP A 17 3.185 -10.470 -1.761 1.00 0.00 C ATOM 201 C ASP A 17 3.648 -10.830 -0.336 1.00 0.00 C ATOM 202 O ASP A 17 2.854 -10.785 0.608 1.00 0.00 O ATOM 203 CB ASP A 17 2.832 -11.730 -2.559 1.00 0.00 C ATOM 204 CG ASP A 17 1.595 -12.435 -2.011 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.492 -11.850 -2.126 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.711 -13.551 -1.452 1.00 0.00 O ATOM 0 H ASP A 17 4.557 -10.223 -3.325 1.00 0.00 H new ATOM 0 HA ASP A 17 2.303 -9.840 -1.644 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.662 -11.461 -3.602 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.677 -12.418 -2.541 1.00 0.00 H new ATOM 211 N ALA A 18 4.942 -11.101 -0.165 1.00 0.00 N ATOM 212 CA ALA A 18 5.567 -11.369 1.132 1.00 0.00 C ATOM 213 C ALA A 18 5.547 -10.140 2.068 1.00 0.00 C ATOM 214 O ALA A 18 5.314 -10.263 3.271 1.00 0.00 O ATOM 215 CB ALA A 18 7.004 -11.826 0.870 1.00 0.00 C ATOM 0 H ALA A 18 5.601 -11.141 -0.942 1.00 0.00 H new ATOM 0 HA ALA A 18 4.998 -12.144 1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.498 -12.034 1.819 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.993 -12.730 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.546 -11.040 0.344 1.00 0.00 H new ATOM 221 N LEU A 19 5.755 -8.947 1.498 1.00 0.00 N ATOM 222 CA LEU A 19 5.765 -7.665 2.207 1.00 0.00 C ATOM 223 C LEU A 19 4.338 -7.177 2.510 1.00 0.00 C ATOM 224 O LEU A 19 4.058 -6.729 3.625 1.00 0.00 O ATOM 225 CB LEU A 19 6.620 -6.694 1.366 1.00 0.00 C ATOM 226 CG LEU A 19 6.785 -5.271 1.937 1.00 0.00 C ATOM 227 CD1 LEU A 19 8.078 -4.654 1.401 1.00 0.00 C ATOM 228 CD2 LEU A 19 5.641 -4.344 1.524 1.00 0.00 C ATOM 0 H LEU A 19 5.926 -8.846 0.498 1.00 0.00 H new ATOM 0 HA LEU A 19 6.217 -7.750 3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.611 -7.130 1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.176 -6.617 0.373 1.00 0.00 H new ATOM 0 HG LEU A 19 6.796 -5.366 3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.196 -3.648 1.804 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.927 -5.268 1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.035 -4.606 0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.803 -3.354 1.951 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.607 -4.270 0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.696 -4.747 1.889 1.00 0.00 H new ATOM 240 N LEU A 20 3.422 -7.306 1.548 1.00 0.00 N ATOM 241 CA LEU A 20 2.027 -6.865 1.646 1.00 0.00 C ATOM 242 C LEU A 20 1.218 -7.654 2.686 1.00 0.00 C ATOM 243 O LEU A 20 0.418 -7.057 3.407 1.00 0.00 O ATOM 244 CB LEU A 20 1.377 -6.959 0.263 1.00 0.00 C ATOM 245 CG LEU A 20 1.898 -5.913 -0.750 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.521 -6.316 -2.175 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.306 -4.527 -0.491 1.00 0.00 C ATOM 0 H LEU A 20 3.637 -7.735 0.648 1.00 0.00 H new ATOM 0 HA LEU A 20 2.027 -5.831 1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.548 -7.957 -0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.299 -6.840 0.371 1.00 0.00 H new ATOM 0 HG LEU A 20 2.981 -5.875 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.895 -5.569 -2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.962 -7.285 -2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.436 -6.381 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.697 -3.821 -1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.220 -4.573 -0.576 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.578 -4.197 0.512 1.00 0.00 H new ATOM 259 N SER A 21 1.458 -8.958 2.849 1.00 0.00 N ATOM 260 CA SER A 21 0.834 -9.746 3.929 1.00 0.00 C ATOM 261 C SER A 21 1.217 -9.239 5.322 1.00 0.00 C ATOM 262 O SER A 21 0.370 -9.211 6.218 1.00 0.00 O ATOM 263 CB SER A 21 1.224 -11.220 3.828 1.00 0.00 C ATOM 264 OG SER A 21 0.516 -11.841 2.772 1.00 0.00 O ATOM 0 H SER A 21 2.081 -9.497 2.247 1.00 0.00 H new ATOM 0 HA SER A 21 -0.242 -9.631 3.800 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.297 -11.309 3.658 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.007 -11.726 4.768 1.00 0.00 H new ATOM 0 HG SER A 21 0.775 -12.785 2.715 1.00 0.00 H new ATOM 270 N ALA A 22 2.459 -8.782 5.504 1.00 0.00 N ATOM 271 CA ALA A 22 2.921 -8.289 6.796 1.00 0.00 C ATOM 272 C ALA A 22 2.261 -6.948 7.164 1.00 0.00 C ATOM 273 O ALA A 22 1.973 -6.717 8.339 1.00 0.00 O ATOM 274 CB ALA A 22 4.453 -8.234 6.766 1.00 0.00 C ATOM 0 H ALA A 22 3.163 -8.745 4.766 1.00 0.00 H new ATOM 0 HA ALA A 22 2.618 -8.969 7.592 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.823 -7.867 7.724 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.849 -9.233 6.582 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.777 -7.563 5.971 1.00 0.00 H new ATOM 280 N VAL A 23 1.959 -6.076 6.194 1.00 0.00 N ATOM 281 CA VAL A 23 1.261 -4.802 6.471 1.00 0.00 C ATOM 282 C VAL A 23 -0.260 -4.978 6.528 1.00 0.00 C ATOM 283 O VAL A 23 -0.919 -4.330 7.346 1.00 0.00 O ATOM 284 CB VAL A 23 1.730 -3.687 5.516 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.582 -4.066 4.051 1.00 0.00 C ATOM 286 CG2 VAL A 23 1.036 -2.345 5.759 1.00 0.00 C ATOM 0 H VAL A 23 2.184 -6.224 5.210 1.00 0.00 H new ATOM 0 HA VAL A 23 1.542 -4.473 7.471 1.00 0.00 H new ATOM 0 HB VAL A 23 2.789 -3.568 5.745 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.928 -3.243 3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.178 -4.955 3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.534 -4.272 3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.414 -1.607 5.052 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.039 -2.461 5.622 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.238 -2.010 6.776 1.00 0.00 H new ATOM 296 N ARG A 24 -0.818 -5.923 5.761 1.00 0.00 N ATOM 297 CA ARG A 24 -2.239 -6.324 5.840 1.00 0.00 C ATOM 298 C ARG A 24 -2.606 -6.920 7.201 1.00 0.00 C ATOM 299 O ARG A 24 -3.694 -6.647 7.708 1.00 0.00 O ATOM 300 CB ARG A 24 -2.548 -7.292 4.678 1.00 0.00 C ATOM 301 CG ARG A 24 -4.003 -7.793 4.567 1.00 0.00 C ATOM 302 CD ARG A 24 -5.038 -6.696 4.267 1.00 0.00 C ATOM 303 NE ARG A 24 -5.325 -5.856 5.444 1.00 0.00 N ATOM 304 CZ ARG A 24 -5.837 -4.638 5.452 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.271 -4.054 4.376 1.00 0.00 N ATOM 306 NH2 ARG A 24 -5.925 -3.961 6.558 1.00 0.00 N ATOM 0 H ARG A 24 -0.293 -6.441 5.057 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.861 -5.434 5.741 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.285 -6.797 3.743 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.895 -8.159 4.774 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.055 -8.547 3.782 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.276 -8.286 5.500 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.672 -6.067 3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.962 -7.158 3.920 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.104 -6.260 6.354 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.224 -4.537 3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.659 -3.112 4.428 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.597 -4.369 7.433 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.322 -3.022 6.551 1.00 0.00 H new ATOM 320 N ASP A 25 -1.692 -7.667 7.824 1.00 0.00 N ATOM 321 CA ASP A 25 -1.831 -8.237 9.174 1.00 0.00 C ATOM 322 C ASP A 25 -1.334 -7.289 10.290 1.00 0.00 C ATOM 323 O ASP A 25 -1.246 -7.689 11.455 1.00 0.00 O ATOM 324 CB ASP A 25 -1.149 -9.613 9.228 1.00 0.00 C ATOM 325 CG ASP A 25 -1.695 -10.668 8.235 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.802 -10.500 7.669 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.039 -11.729 8.086 1.00 0.00 O ATOM 0 H ASP A 25 -0.800 -7.903 7.389 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.895 -8.367 9.372 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.084 -9.479 9.039 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.246 -10.007 10.239 1.00 0.00 H new ATOM 332 N ASN A 26 -1.008 -6.033 9.968 1.00 0.00 N ATOM 333 CA ASN A 26 -0.544 -4.990 10.892 1.00 0.00 C ATOM 334 C ASN A 26 0.746 -5.352 11.670 1.00 0.00 C ATOM 335 O ASN A 26 0.990 -4.849 12.768 1.00 0.00 O ATOM 336 CB ASN A 26 -1.733 -4.522 11.761 1.00 0.00 C ATOM 337 CG ASN A 26 -1.465 -3.218 12.498 1.00 0.00 C ATOM 338 OD1 ASN A 26 -0.996 -2.246 11.923 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.745 -3.136 13.780 1.00 0.00 N ATOM 0 H ASN A 26 -1.063 -5.698 9.006 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.206 -4.133 10.310 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.611 -4.399 11.127 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.971 -5.299 12.487 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.571 -2.267 14.286 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.137 -3.941 14.269 1.00 0.00 H new ATOM 346 N ARG A 27 1.599 -6.211 11.092 1.00 0.00 N ATOM 347 CA ARG A 27 2.973 -6.466 11.568 1.00 0.00 C ATOM 348 C ARG A 27 3.965 -5.415 11.053 1.00 0.00 C ATOM 349 O ARG A 27 4.967 -5.151 11.723 1.00 0.00 O ATOM 350 CB ARG A 27 3.445 -7.875 11.150 1.00 0.00 C ATOM 351 CG ARG A 27 2.546 -9.070 11.519 1.00 0.00 C ATOM 352 CD ARG A 27 2.149 -9.136 13.008 1.00 0.00 C ATOM 353 NE ARG A 27 0.849 -8.486 13.241 1.00 0.00 N ATOM 354 CZ ARG A 27 0.292 -8.156 14.387 1.00 0.00 C ATOM 355 NH1 ARG A 27 0.885 -8.320 15.532 1.00 0.00 N ATOM 356 NH2 ARG A 27 -0.908 -7.653 14.375 1.00 0.00 N ATOM 0 H ARG A 27 1.353 -6.758 10.267 1.00 0.00 H new ATOM 0 HA ARG A 27 2.948 -6.402 12.656 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.578 -7.877 10.068 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.427 -8.045 11.592 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.639 -9.026 10.916 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.062 -9.992 11.252 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.101 -10.177 13.329 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.915 -8.651 13.613 1.00 0.00 H new ATOM 0 HE ARG A 27 0.309 -8.262 12.405 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.823 -8.720 15.568 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.413 -8.049 16.394 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.397 -7.522 13.490 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.360 -7.390 15.251 1.00 0.00 H new ATOM 370 N LEU A 28 3.698 -4.821 9.884 1.00 0.00 N ATOM 371 CA LEU A 28 4.595 -3.928 9.147 1.00 0.00 C ATOM 372 C LEU A 28 3.921 -2.546 8.978 1.00 0.00 C ATOM 373 O LEU A 28 2.713 -2.468 8.729 1.00 0.00 O ATOM 374 CB LEU A 28 4.925 -4.662 7.825 1.00 0.00 C ATOM 375 CG LEU A 28 6.245 -4.381 7.097 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.443 -2.917 6.795 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.458 -4.864 7.882 1.00 0.00 C ATOM 0 H LEU A 28 2.808 -4.957 9.405 1.00 0.00 H new ATOM 0 HA LEU A 28 5.531 -3.714 9.663 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.891 -5.732 8.032 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.117 -4.447 7.125 1.00 0.00 H new ATOM 0 HG LEU A 28 6.166 -4.937 6.163 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.393 -2.777 6.279 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.630 -2.563 6.161 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.449 -2.351 7.726 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.366 -4.641 7.322 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.492 -4.357 8.847 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.384 -5.940 8.040 1.00 0.00 H new ATOM 389 N SER A 29 4.672 -1.450 9.135 1.00 0.00 N ATOM 390 CA SER A 29 4.162 -0.070 8.977 1.00 0.00 C ATOM 391 C SER A 29 4.077 0.367 7.509 1.00 0.00 C ATOM 392 O SER A 29 4.820 -0.110 6.656 1.00 0.00 O ATOM 393 CB SER A 29 5.019 0.918 9.776 1.00 0.00 C ATOM 394 OG SER A 29 4.544 2.251 9.656 1.00 0.00 O ATOM 0 H SER A 29 5.662 -1.489 9.378 1.00 0.00 H new ATOM 0 HA SER A 29 3.146 -0.066 9.371 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.023 0.628 10.827 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.051 0.868 9.427 1.00 0.00 H new ATOM 0 HG SER A 29 5.115 2.850 10.181 1.00 0.00 H new ATOM 400 N ILE A 30 3.224 1.354 7.220 1.00 0.00 N ATOM 401 CA ILE A 30 3.163 2.071 5.937 1.00 0.00 C ATOM 402 C ILE A 30 4.539 2.666 5.597 1.00 0.00 C ATOM 403 O ILE A 30 5.028 2.494 4.483 1.00 0.00 O ATOM 404 CB ILE A 30 2.108 3.205 6.025 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.686 2.722 6.393 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.066 4.033 4.730 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.022 1.802 5.364 1.00 0.00 C ATOM 0 H ILE A 30 2.534 1.689 7.892 1.00 0.00 H new ATOM 0 HA ILE A 30 2.878 1.371 5.151 1.00 0.00 H new ATOM 0 HB ILE A 30 2.441 3.835 6.850 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.734 2.198 7.348 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.050 3.595 6.540 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.317 4.819 4.825 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.043 4.483 4.554 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.808 3.385 3.892 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.970 1.520 5.715 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.065 2.325 4.411 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.629 0.906 5.232 1.00 0.00 H new ATOM 419 N GLU A 31 5.209 3.316 6.559 1.00 0.00 N ATOM 420 CA GLU A 31 6.506 3.980 6.326 1.00 0.00 C ATOM 421 C GLU A 31 7.630 2.959 6.107 1.00 0.00 C ATOM 422 O GLU A 31 8.516 3.155 5.272 1.00 0.00 O ATOM 423 CB GLU A 31 6.855 4.881 7.530 1.00 0.00 C ATOM 424 CG GLU A 31 5.905 6.071 7.748 1.00 0.00 C ATOM 425 CD GLU A 31 6.112 7.170 6.690 1.00 0.00 C ATOM 426 OE1 GLU A 31 6.970 8.069 6.896 1.00 0.00 O ATOM 427 OE2 GLU A 31 5.414 7.145 5.646 1.00 0.00 O ATOM 0 H GLU A 31 4.872 3.398 7.518 1.00 0.00 H new ATOM 0 HA GLU A 31 6.415 4.584 5.423 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.861 4.270 8.432 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.867 5.263 7.397 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.873 5.723 7.713 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.067 6.488 8.742 1.00 0.00 H new ATOM 434 N GLN A 32 7.576 1.830 6.822 1.00 0.00 N ATOM 435 CA GLN A 32 8.529 0.729 6.688 1.00 0.00 C ATOM 436 C GLN A 32 8.347 0.013 5.337 1.00 0.00 C ATOM 437 O GLN A 32 9.321 -0.237 4.630 1.00 0.00 O ATOM 438 CB GLN A 32 8.310 -0.240 7.851 1.00 0.00 C ATOM 439 CG GLN A 32 8.752 0.304 9.219 1.00 0.00 C ATOM 440 CD GLN A 32 8.393 -0.649 10.364 1.00 0.00 C ATOM 441 OE1 GLN A 32 7.487 -1.473 10.276 1.00 0.00 O ATOM 442 NE2 GLN A 32 9.056 -0.545 11.498 1.00 0.00 N ATOM 0 H GLN A 32 6.855 1.655 7.522 1.00 0.00 H new ATOM 0 HA GLN A 32 9.548 1.115 6.716 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.252 -0.497 7.900 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.853 -1.163 7.647 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.829 0.470 9.211 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.281 1.272 9.393 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.811 0.135 11.587 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.814 -1.144 12.287 1.00 0.00 H new ATOM 451 N ALA A 33 7.111 -0.244 4.909 1.00 0.00 N ATOM 452 CA ALA A 33 6.818 -0.871 3.619 1.00 0.00 C ATOM 453 C ALA A 33 7.255 -0.012 2.415 1.00 0.00 C ATOM 454 O ALA A 33 7.568 -0.555 1.358 1.00 0.00 O ATOM 455 CB ALA A 33 5.323 -1.207 3.585 1.00 0.00 C ATOM 0 H ALA A 33 6.277 -0.021 5.452 1.00 0.00 H new ATOM 0 HA ALA A 33 7.405 -1.785 3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.077 -1.676 2.632 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.085 -1.892 4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.742 -0.292 3.699 1.00 0.00 H new ATOM 461 N VAL A 34 7.343 1.315 2.579 1.00 0.00 N ATOM 462 CA VAL A 34 7.916 2.246 1.592 1.00 0.00 C ATOM 463 C VAL A 34 9.453 2.203 1.614 1.00 0.00 C ATOM 464 O VAL A 34 10.072 2.187 0.550 1.00 0.00 O ATOM 465 CB VAL A 34 7.385 3.676 1.828 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.053 4.715 0.921 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.874 3.752 1.577 1.00 0.00 C ATOM 0 H VAL A 34 7.010 1.784 3.421 1.00 0.00 H new ATOM 0 HA VAL A 34 7.600 1.930 0.598 1.00 0.00 H new ATOM 0 HB VAL A 34 7.620 3.904 2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.640 5.701 1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.127 4.724 1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.868 4.460 -0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.527 4.771 1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.662 3.467 0.547 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.358 3.072 2.255 1.00 0.00 H new ATOM 477 N THR A 35 10.092 2.135 2.790 1.00 0.00 N ATOM 478 CA THR A 35 11.571 2.134 2.873 1.00 0.00 C ATOM 479 C THR A 35 12.212 0.796 2.468 1.00 0.00 C ATOM 480 O THR A 35 13.312 0.778 1.911 1.00 0.00 O ATOM 481 CB THR A 35 12.062 2.660 4.235 1.00 0.00 C ATOM 482 OG1 THR A 35 13.306 3.305 4.073 1.00 0.00 O ATOM 483 CG2 THR A 35 12.247 1.602 5.328 1.00 0.00 C ATOM 0 H THR A 35 9.619 2.080 3.692 1.00 0.00 H new ATOM 0 HA THR A 35 11.922 2.839 2.119 1.00 0.00 H new ATOM 0 HB THR A 35 11.267 3.328 4.567 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.616 3.640 4.940 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.595 2.081 6.243 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.296 1.105 5.518 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.982 0.866 5.002 1.00 0.00 H new ATOM 491 N LEU A 36 11.506 -0.327 2.665 1.00 0.00 N ATOM 492 CA LEU A 36 11.947 -1.670 2.254 1.00 0.00 C ATOM 493 C LEU A 36 11.716 -1.974 0.760 1.00 0.00 C ATOM 494 O LEU A 36 12.323 -2.903 0.224 1.00 0.00 O ATOM 495 CB LEU A 36 11.241 -2.717 3.139 1.00 0.00 C ATOM 496 CG LEU A 36 11.578 -2.648 4.642 1.00 0.00 C ATOM 497 CD1 LEU A 36 10.851 -3.760 5.393 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.075 -2.759 4.931 1.00 0.00 C ATOM 0 H LEU A 36 10.595 -0.328 3.123 1.00 0.00 H new ATOM 0 HA LEU A 36 13.027 -1.713 2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.164 -2.601 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.498 -3.711 2.772 1.00 0.00 H new ATOM 0 HG LEU A 36 11.248 -1.667 4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.095 -3.703 6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.775 -3.645 5.262 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.162 -4.728 5.001 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.243 -2.703 6.007 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.449 -3.711 4.554 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.602 -1.942 4.439 1.00 0.00 H new ATOM 686 N ASP A 51 2.676 7.213 -5.828 1.00 0.00 N ATOM 687 CA ASP A 51 3.754 6.900 -4.881 1.00 0.00 C ATOM 688 C ASP A 51 3.419 5.716 -3.959 1.00 0.00 C ATOM 689 O ASP A 51 2.267 5.506 -3.576 1.00 0.00 O ATOM 690 CB ASP A 51 4.118 8.142 -4.046 1.00 0.00 C ATOM 691 CG ASP A 51 4.468 9.393 -4.876 1.00 0.00 C ATOM 692 OD1 ASP A 51 5.193 9.273 -5.894 1.00 0.00 O ATOM 693 OD2 ASP A 51 4.069 10.513 -4.477 1.00 0.00 O ATOM 0 HA ASP A 51 4.615 6.600 -5.479 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.281 8.380 -3.389 1.00 0.00 H new ATOM 0 HB3 ASP A 51 4.966 7.898 -3.406 1.00 0.00 H new ATOM 698 N ALA A 52 4.454 4.985 -3.525 1.00 0.00 N ATOM 699 CA ALA A 52 4.324 3.828 -2.635 1.00 0.00 C ATOM 700 C ALA A 52 3.584 4.142 -1.322 1.00 0.00 C ATOM 701 O ALA A 52 2.790 3.324 -0.858 1.00 0.00 O ATOM 702 CB ALA A 52 5.722 3.263 -2.371 1.00 0.00 C ATOM 0 H ALA A 52 5.419 5.185 -3.787 1.00 0.00 H new ATOM 0 HA ALA A 52 3.703 3.084 -3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.647 2.400 -1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.176 2.959 -3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.341 4.027 -1.901 1.00 0.00 H new ATOM 708 N LYS A 53 3.772 5.346 -0.761 1.00 0.00 N ATOM 709 CA LYS A 53 3.048 5.825 0.430 1.00 0.00 C ATOM 710 C LYS A 53 1.535 5.805 0.213 1.00 0.00 C ATOM 711 O LYS A 53 0.805 5.241 1.027 1.00 0.00 O ATOM 712 CB LYS A 53 3.569 7.229 0.801 1.00 0.00 C ATOM 713 CG LYS A 53 2.791 7.948 1.923 1.00 0.00 C ATOM 714 CD LYS A 53 2.722 7.133 3.222 1.00 0.00 C ATOM 715 CE LYS A 53 2.032 7.876 4.374 1.00 0.00 C ATOM 716 NZ LYS A 53 0.584 8.110 4.121 1.00 0.00 N ATOM 0 H LYS A 53 4.440 6.025 -1.126 1.00 0.00 H new ATOM 0 HA LYS A 53 3.237 5.151 1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.613 7.143 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.547 7.854 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.264 8.908 2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.779 8.158 1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.189 6.202 3.030 1.00 0.00 H new ATOM 0 HD3 LYS A 53 3.733 6.864 3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.148 7.301 5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.528 8.833 4.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.122 8.410 5.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.473 8.853 3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.144 7.231 3.782 1.00 0.00 H new ATOM 730 N GLU A 54 1.064 6.382 -0.891 1.00 0.00 N ATOM 731 CA GLU A 54 -0.363 6.423 -1.228 1.00 0.00 C ATOM 732 C GLU A 54 -0.907 5.018 -1.526 1.00 0.00 C ATOM 733 O GLU A 54 -2.001 4.675 -1.081 1.00 0.00 O ATOM 734 CB GLU A 54 -0.563 7.380 -2.417 1.00 0.00 C ATOM 735 CG GLU A 54 -2.033 7.710 -2.734 1.00 0.00 C ATOM 736 CD GLU A 54 -2.752 8.546 -1.653 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.100 9.138 -0.757 1.00 0.00 O ATOM 738 OE2 GLU A 54 -4.004 8.639 -1.729 1.00 0.00 O ATOM 0 H GLU A 54 1.661 6.837 -1.581 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.929 6.795 -0.374 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.032 8.309 -2.212 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.104 6.939 -3.302 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.075 8.250 -3.680 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.579 6.777 -2.876 1.00 0.00 H new ATOM 745 N ILE A 55 -0.118 4.175 -2.206 1.00 0.00 N ATOM 746 CA ILE A 55 -0.488 2.787 -2.523 1.00 0.00 C ATOM 747 C ILE A 55 -0.692 1.962 -1.246 1.00 0.00 C ATOM 748 O ILE A 55 -1.745 1.342 -1.083 1.00 0.00 O ATOM 749 CB ILE A 55 0.568 2.146 -3.455 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.602 2.849 -4.830 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.261 0.653 -3.642 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.908 2.608 -5.603 1.00 0.00 C ATOM 0 H ILE A 55 0.803 4.439 -2.555 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.440 2.797 -3.053 1.00 0.00 H new ATOM 0 HB ILE A 55 1.546 2.263 -2.989 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.238 2.499 -5.430 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.466 3.921 -4.686 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.008 0.207 -4.299 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.285 0.153 -2.674 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.728 0.538 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.866 3.129 -6.559 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.750 2.984 -5.021 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.036 1.540 -5.777 1.00 0.00 H new ATOM 764 N LEU A 56 0.268 1.992 -0.313 1.00 0.00 N ATOM 765 CA LEU A 56 0.149 1.292 0.969 1.00 0.00 C ATOM 766 C LEU A 56 -0.982 1.860 1.834 1.00 0.00 C ATOM 767 O LEU A 56 -1.718 1.084 2.443 1.00 0.00 O ATOM 768 CB LEU A 56 1.485 1.325 1.743 1.00 0.00 C ATOM 769 CG LEU A 56 2.487 0.186 1.491 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.844 -1.202 1.553 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.226 0.328 0.172 1.00 0.00 C ATOM 0 H LEU A 56 1.145 2.500 -0.426 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.100 0.255 0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.983 2.267 1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.255 1.339 2.808 1.00 0.00 H new ATOM 0 HG LEU A 56 3.205 0.275 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.602 -1.963 1.367 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.408 -1.357 2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.063 -1.275 0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.918 -0.505 0.051 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.509 0.326 -0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.782 1.266 0.166 1.00 0.00 H new ATOM 783 N THR A 57 -1.168 3.182 1.867 1.00 0.00 N ATOM 784 CA THR A 57 -2.244 3.823 2.642 1.00 0.00 C ATOM 785 C THR A 57 -3.620 3.343 2.170 1.00 0.00 C ATOM 786 O THR A 57 -4.436 2.924 2.992 1.00 0.00 O ATOM 787 CB THR A 57 -2.143 5.358 2.580 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.897 5.793 3.092 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.196 6.051 3.437 1.00 0.00 C ATOM 0 H THR A 57 -0.579 3.842 1.359 1.00 0.00 H new ATOM 0 HA THR A 57 -2.122 3.527 3.684 1.00 0.00 H new ATOM 0 HB THR A 57 -2.278 5.614 1.529 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.179 5.511 2.488 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.078 7.132 3.356 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.190 5.768 3.092 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.074 5.750 4.478 1.00 0.00 H new ATOM 797 N ARG A 58 -3.866 3.312 0.852 1.00 0.00 N ATOM 798 CA ARG A 58 -5.137 2.815 0.287 1.00 0.00 C ATOM 799 C ARG A 58 -5.292 1.295 0.408 1.00 0.00 C ATOM 800 O ARG A 58 -6.383 0.829 0.727 1.00 0.00 O ATOM 801 CB ARG A 58 -5.303 3.269 -1.167 1.00 0.00 C ATOM 802 CG ARG A 58 -5.393 4.793 -1.328 1.00 0.00 C ATOM 803 CD ARG A 58 -5.574 5.148 -2.810 1.00 0.00 C ATOM 804 NE ARG A 58 -5.476 6.600 -3.022 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.835 7.304 -4.076 1.00 0.00 C ATOM 806 NH1 ARG A 58 -6.425 6.782 -5.115 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.593 8.579 -4.074 1.00 0.00 N ATOM 0 H ARG A 58 -3.197 3.627 0.149 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.935 3.255 0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.461 2.899 -1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.203 2.814 -1.580 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.230 5.181 -0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.490 5.263 -0.939 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.816 4.638 -3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.544 4.791 -3.157 1.00 0.00 H new ATOM 0 HE ARG A 58 -5.077 7.133 -2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.629 5.783 -5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.682 7.373 -5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.136 9.010 -3.270 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.860 9.150 -4.876 1.00 0.00 H new ATOM 821 N PHE A 59 -4.219 0.520 0.223 1.00 0.00 N ATOM 822 CA PHE A 59 -4.243 -0.939 0.380 1.00 0.00 C ATOM 823 C PHE A 59 -4.593 -1.341 1.819 1.00 0.00 C ATOM 824 O PHE A 59 -5.459 -2.196 2.016 1.00 0.00 O ATOM 825 CB PHE A 59 -2.883 -1.521 -0.039 1.00 0.00 C ATOM 826 CG PHE A 59 -2.732 -3.007 0.241 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.490 -3.951 -0.481 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.869 -3.447 1.261 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.394 -5.319 -0.175 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.758 -4.818 1.554 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.524 -5.755 0.841 1.00 0.00 C ATOM 0 H PHE A 59 -3.305 0.888 -0.041 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.021 -1.348 -0.265 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.738 -1.346 -1.105 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.093 -0.982 0.483 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.147 -3.622 -1.272 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.289 -2.729 1.822 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.989 -6.037 -0.720 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.083 -5.151 2.328 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.445 -6.807 1.072 1.00 0.00 H new ATOM 841 N LYS A 60 -3.989 -0.692 2.823 1.00 0.00 N ATOM 842 CA LYS A 60 -4.235 -1.012 4.234 1.00 0.00 C ATOM 843 C LYS A 60 -5.630 -0.580 4.695 1.00 0.00 C ATOM 844 O LYS A 60 -6.293 -1.320 5.420 1.00 0.00 O ATOM 845 CB LYS A 60 -3.104 -0.437 5.107 1.00 0.00 C ATOM 846 CG LYS A 60 -3.093 -1.086 6.501 1.00 0.00 C ATOM 847 CD LYS A 60 -1.948 -0.535 7.358 1.00 0.00 C ATOM 848 CE LYS A 60 -1.849 -1.292 8.683 1.00 0.00 C ATOM 849 NZ LYS A 60 -0.717 -0.801 9.508 1.00 0.00 N ATOM 0 H LYS A 60 -3.320 0.065 2.681 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.224 -2.096 4.350 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.144 -0.603 4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.230 0.641 5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.045 -0.902 6.999 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.989 -2.166 6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.007 -0.620 6.814 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.110 0.525 7.551 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.780 -1.179 9.238 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.722 -2.357 8.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.730 -1.276 10.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.180 -1.008 9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -0.807 0.226 9.645 1.00 0.00 H new ATOM 863 N ASP A 61 -6.134 0.553 4.199 1.00 0.00 N ATOM 864 CA ASP A 61 -7.506 1.028 4.440 1.00 0.00 C ATOM 865 C ASP A 61 -8.584 0.198 3.696 1.00 0.00 C ATOM 866 O ASP A 61 -9.771 0.274 4.032 1.00 0.00 O ATOM 867 CB ASP A 61 -7.570 2.508 4.026 1.00 0.00 C ATOM 868 CG ASP A 61 -8.916 3.167 4.377 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.233 3.285 5.585 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.645 3.603 3.452 1.00 0.00 O ATOM 0 H ASP A 61 -5.592 1.181 3.606 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.733 0.907 5.499 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.764 3.053 4.518 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.400 2.588 2.952 1.00 0.00 H new ATOM 875 N GLY A 62 -8.195 -0.616 2.706 1.00 0.00 N ATOM 876 CA GLY A 62 -9.101 -1.424 1.879 1.00 0.00 C ATOM 877 C GLY A 62 -9.710 -0.673 0.685 1.00 0.00 C ATOM 878 O GLY A 62 -10.623 -1.186 0.029 1.00 0.00 O ATOM 0 H GLY A 62 -7.214 -0.734 2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.557 -2.292 1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.909 -1.799 2.507 1.00 0.00 H new ATOM 882 N GLY A 63 -9.213 0.530 0.386 1.00 0.00 N ATOM 883 CA GLY A 63 -9.576 1.338 -0.789 1.00 0.00 C ATOM 884 C GLY A 63 -8.848 0.946 -2.086 1.00 0.00 C ATOM 885 O GLY A 63 -9.172 1.487 -3.145 1.00 0.00 O ATOM 0 H GLY A 63 -8.519 0.989 0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.651 1.256 -0.952 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.366 2.385 -0.572 1.00 0.00 H new ATOM 889 N LEU A 64 -7.887 0.020 -2.019 1.00 0.00 N ATOM 890 CA LEU A 64 -7.125 -0.517 -3.150 1.00 0.00 C ATOM 891 C LEU A 64 -7.062 -2.052 -3.079 1.00 0.00 C ATOM 892 O LEU A 64 -6.823 -2.620 -2.011 1.00 0.00 O ATOM 893 CB LEU A 64 -5.720 0.119 -3.137 1.00 0.00 C ATOM 894 CG LEU A 64 -4.876 -0.113 -4.399 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.427 0.701 -5.568 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.448 0.369 -4.158 1.00 0.00 C ATOM 0 H LEU A 64 -7.606 -0.396 -1.131 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.617 -0.267 -4.090 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.828 1.193 -2.986 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.172 -0.270 -2.279 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.903 -1.178 -4.627 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.817 0.525 -6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.455 0.399 -5.769 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.403 1.761 -5.316 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.852 0.203 -5.055 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.458 1.433 -3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.013 -0.184 -3.326 1.00 0.00 H new ATOM 908 N ASP A 65 -7.242 -2.728 -4.214 1.00 0.00 N ATOM 909 CA ASP A 65 -7.115 -4.192 -4.319 1.00 0.00 C ATOM 910 C ASP A 65 -5.653 -4.660 -4.250 1.00 0.00 C ATOM 911 O ASP A 65 -4.739 -3.930 -4.641 1.00 0.00 O ATOM 912 CB ASP A 65 -7.803 -4.716 -5.589 1.00 0.00 C ATOM 913 CG ASP A 65 -9.226 -4.156 -5.774 1.00 0.00 C ATOM 914 OD1 ASP A 65 -10.178 -4.689 -5.155 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.400 -3.185 -6.555 1.00 0.00 O ATOM 0 H ASP A 65 -7.482 -2.276 -5.097 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.624 -4.616 -3.453 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.199 -4.454 -6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.849 -5.804 -5.549 1.00 0.00 H new ATOM 920 N ARG A 66 -5.421 -5.905 -3.816 1.00 0.00 N ATOM 921 CA ARG A 66 -4.073 -6.497 -3.724 1.00 0.00 C ATOM 922 C ARG A 66 -3.378 -6.577 -5.089 1.00 0.00 C ATOM 923 O ARG A 66 -2.181 -6.300 -5.188 1.00 0.00 O ATOM 924 CB ARG A 66 -4.192 -7.878 -3.064 1.00 0.00 C ATOM 925 CG ARG A 66 -2.836 -8.430 -2.593 1.00 0.00 C ATOM 926 CD ARG A 66 -3.044 -9.795 -1.932 1.00 0.00 C ATOM 927 NE ARG A 66 -1.807 -10.301 -1.313 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.451 -10.264 -0.044 1.00 0.00 C ATOM 929 NH1 ARG A 66 -2.166 -9.712 0.896 1.00 0.00 N ATOM 930 NH2 ARG A 66 -0.330 -10.815 0.289 1.00 0.00 N ATOM 0 H ARG A 66 -6.164 -6.536 -3.516 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.442 -5.852 -3.112 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.868 -7.812 -2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.638 -8.577 -3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -2.155 -8.523 -3.439 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -2.375 -7.739 -1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -3.823 -9.716 -1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -3.395 -10.509 -2.677 1.00 0.00 H new ATOM 0 HE ARG A 66 -1.139 -10.737 -1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -3.059 -9.275 0.667 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -1.833 -9.718 1.860 1.00 0.00 H new ATOM 0 HH21 ARG A 66 0.250 -11.261 -0.422 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -0.026 -10.804 1.262 1.00 0.00 H new ATOM 944 N ALA A 67 -4.129 -6.887 -6.145 1.00 0.00 N ATOM 945 CA ALA A 67 -3.642 -6.903 -7.526 1.00 0.00 C ATOM 946 C ALA A 67 -3.207 -5.502 -8.001 1.00 0.00 C ATOM 947 O ALA A 67 -2.141 -5.353 -8.600 1.00 0.00 O ATOM 948 CB ALA A 67 -4.761 -7.476 -8.412 1.00 0.00 C ATOM 0 H ALA A 67 -5.114 -7.140 -6.064 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.752 -7.529 -7.593 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.427 -7.501 -9.449 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -5.003 -8.487 -8.085 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.647 -6.847 -8.331 1.00 0.00 H new ATOM 954 N ALA A 68 -3.997 -4.468 -7.687 1.00 0.00 N ATOM 955 CA ALA A 68 -3.675 -3.080 -8.006 1.00 0.00 C ATOM 956 C ALA A 68 -2.472 -2.567 -7.190 1.00 0.00 C ATOM 957 O ALA A 68 -1.589 -1.916 -7.748 1.00 0.00 O ATOM 958 CB ALA A 68 -4.929 -2.224 -7.805 1.00 0.00 C ATOM 0 H ALA A 68 -4.886 -4.577 -7.199 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.368 -3.010 -9.049 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.701 -1.184 -8.040 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.722 -2.580 -8.463 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.258 -2.298 -6.768 1.00 0.00 H new ATOM 964 N ALA A 69 -2.380 -2.925 -5.905 1.00 0.00 N ATOM 965 CA ALA A 69 -1.234 -2.592 -5.066 1.00 0.00 C ATOM 966 C ALA A 69 0.067 -3.174 -5.644 1.00 0.00 C ATOM 967 O ALA A 69 1.035 -2.443 -5.854 1.00 0.00 O ATOM 968 CB ALA A 69 -1.503 -3.064 -3.630 1.00 0.00 C ATOM 0 H ALA A 69 -3.103 -3.456 -5.420 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.098 -1.511 -5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.649 -2.817 -3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.394 -2.568 -3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.658 -4.143 -3.625 1.00 0.00 H new ATOM 974 N GLN A 70 0.081 -4.464 -5.991 1.00 0.00 N ATOM 975 CA GLN A 70 1.242 -5.113 -6.604 1.00 0.00 C ATOM 976 C GLN A 70 1.608 -4.492 -7.966 1.00 0.00 C ATOM 977 O GLN A 70 2.782 -4.226 -8.221 1.00 0.00 O ATOM 978 CB GLN A 70 0.997 -6.622 -6.744 1.00 0.00 C ATOM 979 CG GLN A 70 0.986 -7.338 -5.383 1.00 0.00 C ATOM 980 CD GLN A 70 0.673 -8.831 -5.458 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.528 -9.434 -6.515 1.00 0.00 O ATOM 982 NE2 GLN A 70 0.575 -9.487 -4.322 1.00 0.00 N ATOM 0 H GLN A 70 -0.714 -5.088 -5.854 1.00 0.00 H new ATOM 0 HA GLN A 70 2.092 -4.950 -5.942 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.045 -6.788 -7.248 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.772 -7.057 -7.375 1.00 0.00 H new ATOM 0 HG2 GLN A 70 1.959 -7.206 -4.909 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.250 -6.857 -4.739 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.694 -8.994 -3.437 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.380 -10.488 -4.326 1.00 0.00 H new ATOM 991 N ALA A 71 0.615 -4.195 -8.813 1.00 0.00 N ATOM 992 CA ALA A 71 0.831 -3.576 -10.119 1.00 0.00 C ATOM 993 C ALA A 71 1.482 -2.187 -10.011 1.00 0.00 C ATOM 994 O ALA A 71 2.512 -1.922 -10.638 1.00 0.00 O ATOM 995 CB ALA A 71 -0.524 -3.497 -10.834 1.00 0.00 C ATOM 0 H ALA A 71 -0.367 -4.380 -8.606 1.00 0.00 H new ATOM 0 HA ALA A 71 1.530 -4.186 -10.691 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.392 -3.038 -11.814 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.930 -4.501 -10.955 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.214 -2.896 -10.241 1.00 0.00 H new ATOM 1001 N LEU A 72 0.913 -1.314 -9.176 1.00 0.00 N ATOM 1002 CA LEU A 72 1.346 0.073 -9.016 1.00 0.00 C ATOM 1003 C LEU A 72 2.702 0.186 -8.290 1.00 0.00 C ATOM 1004 O LEU A 72 3.497 1.062 -8.638 1.00 0.00 O ATOM 1005 CB LEU A 72 0.216 0.828 -8.285 1.00 0.00 C ATOM 1006 CG LEU A 72 -0.962 1.305 -9.161 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.410 0.388 -10.303 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.186 1.534 -8.272 1.00 0.00 C ATOM 0 H LEU A 72 0.122 -1.559 -8.581 1.00 0.00 H new ATOM 0 HA LEU A 72 1.521 0.525 -9.992 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.179 0.180 -7.503 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.649 1.697 -7.790 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.572 2.204 -9.639 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.244 0.848 -10.833 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.581 0.235 -10.994 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.725 -0.573 -9.896 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.022 1.871 -8.884 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.453 0.602 -7.774 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.955 2.292 -7.524 1.00 0.00 H new ATOM 1020 N LEU A 73 3.021 -0.728 -7.363 1.00 0.00 N ATOM 1021 CA LEU A 73 4.356 -0.824 -6.745 1.00 0.00 C ATOM 1022 C LEU A 73 5.432 -1.322 -7.729 1.00 0.00 C ATOM 1023 O LEU A 73 6.564 -0.835 -7.708 1.00 0.00 O ATOM 1024 CB LEU A 73 4.298 -1.737 -5.507 1.00 0.00 C ATOM 1025 CG LEU A 73 3.480 -1.183 -4.328 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.302 -2.237 -3.232 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.114 0.047 -3.679 1.00 0.00 C ATOM 0 H LEU A 73 2.361 -1.425 -7.018 1.00 0.00 H new ATOM 0 HA LEU A 73 4.646 0.183 -6.445 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.876 -2.698 -5.802 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.316 -1.927 -5.166 1.00 0.00 H new ATOM 0 HG LEU A 73 2.520 -0.901 -4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.720 -1.815 -2.413 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.780 -3.102 -3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.280 -2.545 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.487 0.387 -2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.103 -0.211 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.205 0.843 -4.419 1.00 0.00 H new ATOM 1039 N ALA A 74 5.069 -2.247 -8.628 1.00 0.00 N ATOM 1040 CA ALA A 74 5.936 -2.732 -9.707 1.00 0.00 C ATOM 1041 C ALA A 74 6.110 -1.728 -10.869 1.00 0.00 C ATOM 1042 O ALA A 74 7.047 -1.862 -11.659 1.00 0.00 O ATOM 1043 CB ALA A 74 5.393 -4.079 -10.199 1.00 0.00 C ATOM 0 H ALA A 74 4.148 -2.686 -8.624 1.00 0.00 H new ATOM 0 HA ALA A 74 6.940 -2.855 -9.301 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.026 -4.455 -11.003 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.390 -4.793 -9.375 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.376 -3.948 -10.569 1.00 0.00 H new ATOM 1049 N GLY A 75 5.240 -0.713 -10.985 1.00 0.00 N ATOM 1050 CA GLY A 75 5.276 0.315 -12.031 1.00 0.00 C ATOM 1051 C GLY A 75 4.532 -0.054 -13.322 1.00 0.00 C ATOM 1052 O GLY A 75 4.917 0.394 -14.404 1.00 0.00 O ATOM 0 H GLY A 75 4.468 -0.583 -10.331 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.848 1.235 -11.632 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.317 0.528 -12.276 1.00 0.00 H new