USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=5 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+ 163:sc= 0.736 (180deg=-0.0062) USER MOD Set 1.2: A 57 THR OG1 : rot 80:sc= 1.93 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 21 SER OG : rot 80:sc= 0.92 USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-2.9!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0789 X(o=-0.079,f=-0.079) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= 0.549 K(o=0.55,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.835 -9.738 -8.256 1.00 0.00 N ATOM 142 CA GLN A 13 5.473 -9.813 -7.717 1.00 0.00 C ATOM 143 C GLN A 13 5.376 -10.675 -6.451 1.00 0.00 C ATOM 144 O GLN A 13 4.528 -10.407 -5.600 1.00 0.00 O ATOM 145 CB GLN A 13 4.495 -10.282 -8.809 1.00 0.00 C ATOM 146 CG GLN A 13 4.765 -11.703 -9.332 1.00 0.00 C ATOM 147 CD GLN A 13 3.809 -12.140 -10.449 1.00 0.00 C ATOM 148 OE1 GLN A 13 2.910 -11.433 -10.892 1.00 0.00 O ATOM 149 NE2 GLN A 13 3.967 -13.341 -10.969 1.00 0.00 N ATOM 0 HA GLN A 13 5.189 -8.808 -7.406 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.480 -10.240 -8.414 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.541 -9.585 -9.645 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.789 -11.757 -9.701 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.687 -12.407 -8.503 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.705 -13.954 -10.623 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.351 -13.658 -11.718 1.00 0.00 H new ATOM 158 N ALA A 14 6.281 -11.646 -6.266 1.00 0.00 N ATOM 159 CA ALA A 14 6.350 -12.489 -5.070 1.00 0.00 C ATOM 160 C ALA A 14 7.028 -11.794 -3.868 1.00 0.00 C ATOM 161 O ALA A 14 6.638 -12.025 -2.723 1.00 0.00 O ATOM 162 CB ALA A 14 7.068 -13.786 -5.445 1.00 0.00 C ATOM 0 H ALA A 14 6.997 -11.870 -6.957 1.00 0.00 H new ATOM 0 HA ALA A 14 5.334 -12.698 -4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.132 -14.432 -4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.512 -14.295 -6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.072 -13.556 -5.801 1.00 0.00 H new ATOM 168 N ASP A 15 7.978 -10.884 -4.121 1.00 0.00 N ATOM 169 CA ASP A 15 8.563 -10.022 -3.074 1.00 0.00 C ATOM 170 C ASP A 15 7.545 -9.004 -2.552 1.00 0.00 C ATOM 171 O ASP A 15 7.450 -8.743 -1.349 1.00 0.00 O ATOM 172 CB ASP A 15 9.817 -9.273 -3.569 1.00 0.00 C ATOM 173 CG ASP A 15 10.894 -10.143 -4.235 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.148 -11.289 -3.790 1.00 0.00 O ATOM 175 OD2 ASP A 15 11.523 -9.650 -5.205 1.00 0.00 O ATOM 0 H ASP A 15 8.364 -10.722 -5.051 1.00 0.00 H new ATOM 0 HA ASP A 15 8.855 -10.689 -2.263 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.504 -8.508 -4.279 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.267 -8.756 -2.721 1.00 0.00 H new ATOM 180 N LEU A 16 6.743 -8.480 -3.479 1.00 0.00 N ATOM 181 CA LEU A 16 5.644 -7.569 -3.193 1.00 0.00 C ATOM 182 C LEU A 16 4.533 -8.276 -2.406 1.00 0.00 C ATOM 183 O LEU A 16 4.139 -7.789 -1.357 1.00 0.00 O ATOM 184 CB LEU A 16 5.126 -6.962 -4.512 1.00 0.00 C ATOM 185 CG LEU A 16 6.116 -5.978 -5.164 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.743 -5.710 -6.620 1.00 0.00 C ATOM 187 CD2 LEU A 16 6.108 -4.639 -4.434 1.00 0.00 C ATOM 0 H LEU A 16 6.845 -8.685 -4.473 1.00 0.00 H new ATOM 0 HA LEU A 16 6.002 -6.756 -2.561 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.911 -7.768 -5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.185 -6.446 -4.321 1.00 0.00 H new ATOM 0 HG LEU A 16 7.103 -6.437 -5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.458 -5.012 -7.056 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.762 -6.646 -7.179 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.742 -5.280 -6.666 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.814 -3.960 -4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.107 -4.209 -4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.397 -4.790 -3.394 1.00 0.00 H new ATOM 199 N ASP A 17 4.081 -9.449 -2.851 1.00 0.00 N ATOM 200 CA ASP A 17 3.063 -10.241 -2.146 1.00 0.00 C ATOM 201 C ASP A 17 3.458 -10.546 -0.685 1.00 0.00 C ATOM 202 O ASP A 17 2.627 -10.432 0.216 1.00 0.00 O ATOM 203 CB ASP A 17 2.847 -11.556 -2.918 1.00 0.00 C ATOM 204 CG ASP A 17 1.778 -12.457 -2.281 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.574 -12.187 -2.496 1.00 0.00 O ATOM 206 OD2 ASP A 17 2.133 -13.440 -1.589 1.00 0.00 O ATOM 0 H ASP A 17 4.410 -9.882 -3.714 1.00 0.00 H new ATOM 0 HA ASP A 17 2.143 -9.658 -2.107 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.556 -11.326 -3.943 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.790 -12.100 -2.969 1.00 0.00 H new ATOM 211 N ALA A 18 4.730 -10.870 -0.442 1.00 0.00 N ATOM 212 CA ALA A 18 5.253 -11.160 0.893 1.00 0.00 C ATOM 213 C ALA A 18 5.255 -9.919 1.806 1.00 0.00 C ATOM 214 O ALA A 18 4.858 -10.004 2.973 1.00 0.00 O ATOM 215 CB ALA A 18 6.664 -11.731 0.750 1.00 0.00 C ATOM 0 H ALA A 18 5.434 -10.939 -1.177 1.00 0.00 H new ATOM 0 HA ALA A 18 4.598 -11.888 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.069 -11.953 1.738 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.628 -12.646 0.159 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.303 -11.002 0.252 1.00 0.00 H new ATOM 221 N LEU A 19 5.667 -8.765 1.270 1.00 0.00 N ATOM 222 CA LEU A 19 5.655 -7.481 1.974 1.00 0.00 C ATOM 223 C LEU A 19 4.219 -7.038 2.301 1.00 0.00 C ATOM 224 O LEU A 19 3.906 -6.676 3.440 1.00 0.00 O ATOM 225 CB LEU A 19 6.361 -6.450 1.070 1.00 0.00 C ATOM 226 CG LEU A 19 6.527 -5.060 1.708 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.843 -4.980 2.492 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.517 -3.987 0.617 1.00 0.00 C ATOM 0 H LEU A 19 6.024 -8.698 0.317 1.00 0.00 H new ATOM 0 HA LEU A 19 6.177 -7.570 2.927 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.345 -6.833 0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.795 -6.347 0.144 1.00 0.00 H new ATOM 0 HG LEU A 19 5.698 -4.893 2.396 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.942 -3.989 2.936 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.843 -5.733 3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.680 -5.161 1.818 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.635 -3.004 1.073 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.338 -4.166 -0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.571 -4.026 0.077 1.00 0.00 H new ATOM 240 N LEU A 20 3.342 -7.088 1.294 1.00 0.00 N ATOM 241 CA LEU A 20 1.956 -6.624 1.356 1.00 0.00 C ATOM 242 C LEU A 20 1.117 -7.453 2.339 1.00 0.00 C ATOM 243 O LEU A 20 0.351 -6.899 3.124 1.00 0.00 O ATOM 244 CB LEU A 20 1.354 -6.704 -0.057 1.00 0.00 C ATOM 245 CG LEU A 20 1.905 -5.646 -1.036 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.601 -6.015 -2.488 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.268 -4.289 -0.775 1.00 0.00 C ATOM 0 H LEU A 20 3.589 -7.467 0.380 1.00 0.00 H new ATOM 0 HA LEU A 20 1.945 -5.596 1.719 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.544 -7.696 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.272 -6.590 0.013 1.00 0.00 H new ATOM 0 HG LEU A 20 2.983 -5.607 -0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.003 -5.248 -3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.060 -6.975 -2.723 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.522 -6.085 -2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.670 -3.557 -1.476 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.188 -4.362 -0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.488 -3.974 0.245 1.00 0.00 H new ATOM 259 N SER A 21 1.288 -8.780 2.353 1.00 0.00 N ATOM 260 CA SER A 21 0.557 -9.673 3.270 1.00 0.00 C ATOM 261 C SER A 21 0.819 -9.356 4.750 1.00 0.00 C ATOM 262 O SER A 21 -0.056 -9.584 5.584 1.00 0.00 O ATOM 263 CB SER A 21 0.907 -11.137 2.994 1.00 0.00 C ATOM 264 OG SER A 21 0.485 -11.524 1.695 1.00 0.00 O ATOM 0 H SER A 21 1.934 -9.267 1.732 1.00 0.00 H new ATOM 0 HA SER A 21 -0.503 -9.502 3.079 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.983 -11.282 3.089 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.433 -11.775 3.740 1.00 0.00 H new ATOM 0 HG SER A 21 1.137 -11.213 1.033 1.00 0.00 H new ATOM 270 N ALA A 22 1.980 -8.783 5.089 1.00 0.00 N ATOM 271 CA ALA A 22 2.308 -8.378 6.452 1.00 0.00 C ATOM 272 C ALA A 22 1.697 -7.017 6.846 1.00 0.00 C ATOM 273 O ALA A 22 1.321 -6.833 8.004 1.00 0.00 O ATOM 274 CB ALA A 22 3.830 -8.414 6.604 1.00 0.00 C ATOM 0 H ALA A 22 2.721 -8.588 4.416 1.00 0.00 H new ATOM 0 HA ALA A 22 1.856 -9.080 7.152 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.102 -8.115 7.616 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.191 -9.425 6.415 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.283 -7.728 5.889 1.00 0.00 H new ATOM 280 N VAL A 23 1.527 -6.070 5.913 1.00 0.00 N ATOM 281 CA VAL A 23 0.888 -4.760 6.202 1.00 0.00 C ATOM 282 C VAL A 23 -0.643 -4.841 6.181 1.00 0.00 C ATOM 283 O VAL A 23 -1.294 -4.222 7.026 1.00 0.00 O ATOM 284 CB VAL A 23 1.463 -3.628 5.321 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.439 -3.949 3.836 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.760 -2.282 5.531 1.00 0.00 C ATOM 0 H VAL A 23 1.822 -6.180 4.943 1.00 0.00 H new ATOM 0 HA VAL A 23 1.147 -4.494 7.227 1.00 0.00 H new ATOM 0 HB VAL A 23 2.499 -3.548 5.652 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.857 -3.112 3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.032 -4.844 3.648 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.411 -4.121 3.518 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.211 -1.531 4.883 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.298 -2.382 5.288 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.866 -1.975 6.571 1.00 0.00 H new ATOM 296 N ARG A 24 -1.218 -5.691 5.322 1.00 0.00 N ATOM 297 CA ARG A 24 -2.651 -6.038 5.311 1.00 0.00 C ATOM 298 C ARG A 24 -3.100 -6.737 6.604 1.00 0.00 C ATOM 299 O ARG A 24 -4.260 -6.624 6.995 1.00 0.00 O ATOM 300 CB ARG A 24 -2.920 -6.920 4.076 1.00 0.00 C ATOM 301 CG ARG A 24 -4.395 -7.097 3.674 1.00 0.00 C ATOM 302 CD ARG A 24 -5.083 -5.805 3.192 1.00 0.00 C ATOM 303 NE ARG A 24 -6.359 -6.130 2.526 1.00 0.00 N ATOM 304 CZ ARG A 24 -6.896 -5.525 1.476 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.441 -4.407 0.997 1.00 0.00 N ATOM 306 NH2 ARG A 24 -7.914 -6.055 0.863 1.00 0.00 N ATOM 0 H ARG A 24 -0.688 -6.171 4.594 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.237 -5.120 5.256 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.383 -6.495 3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.495 -7.906 4.261 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.456 -7.844 2.882 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.947 -7.491 4.527 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.264 -5.142 4.038 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.429 -5.271 2.503 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.888 -6.909 2.918 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.636 -3.956 1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.889 -3.980 0.186 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.302 -6.940 1.190 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.324 -5.586 0.055 1.00 0.00 H new ATOM 320 N ASP A 25 -2.172 -7.414 7.286 1.00 0.00 N ATOM 321 CA ASP A 25 -2.356 -8.083 8.578 1.00 0.00 C ATOM 322 C ASP A 25 -1.861 -7.229 9.767 1.00 0.00 C ATOM 323 O ASP A 25 -1.756 -7.712 10.899 1.00 0.00 O ATOM 324 CB ASP A 25 -1.674 -9.459 8.510 1.00 0.00 C ATOM 325 CG ASP A 25 -2.031 -10.398 9.674 1.00 0.00 C ATOM 326 OD1 ASP A 25 -3.215 -10.451 10.095 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.130 -11.141 10.133 1.00 0.00 O ATOM 0 H ASP A 25 -1.221 -7.516 6.933 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.421 -8.219 8.765 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.948 -9.942 7.572 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.594 -9.316 8.492 1.00 0.00 H new ATOM 332 N ASN A 26 -1.560 -5.945 9.532 1.00 0.00 N ATOM 333 CA ASN A 26 -1.161 -4.936 10.524 1.00 0.00 C ATOM 334 C ASN A 26 0.147 -5.249 11.295 1.00 0.00 C ATOM 335 O ASN A 26 0.382 -4.685 12.371 1.00 0.00 O ATOM 336 CB ASN A 26 -2.361 -4.595 11.439 1.00 0.00 C ATOM 337 CG ASN A 26 -3.616 -4.199 10.671 1.00 0.00 C ATOM 338 OD1 ASN A 26 -3.676 -3.155 10.038 1.00 0.00 O ATOM 339 ND2 ASN A 26 -4.649 -5.009 10.711 1.00 0.00 N ATOM 0 H ASN A 26 -1.590 -5.559 8.588 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.888 -4.039 9.968 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.586 -5.457 12.067 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.080 -3.780 12.105 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.506 -4.768 10.213 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.595 -5.879 11.240 1.00 0.00 H new ATOM 346 N ARG A 27 1.013 -6.116 10.747 1.00 0.00 N ATOM 347 CA ARG A 27 2.327 -6.497 11.313 1.00 0.00 C ATOM 348 C ARG A 27 3.526 -5.768 10.681 1.00 0.00 C ATOM 349 O ARG A 27 4.630 -5.829 11.224 1.00 0.00 O ATOM 350 CB ARG A 27 2.487 -8.024 11.280 1.00 0.00 C ATOM 351 CG ARG A 27 1.604 -8.630 12.378 1.00 0.00 C ATOM 352 CD ARG A 27 1.891 -10.119 12.597 1.00 0.00 C ATOM 353 NE ARG A 27 1.366 -10.949 11.497 1.00 0.00 N ATOM 354 CZ ARG A 27 1.957 -11.937 10.854 1.00 0.00 C ATOM 355 NH1 ARG A 27 3.188 -12.309 11.078 1.00 0.00 N ATOM 356 NH2 ARG A 27 1.280 -12.571 9.945 1.00 0.00 N ATOM 0 H ARG A 27 0.815 -6.591 9.866 1.00 0.00 H new ATOM 0 HA ARG A 27 2.332 -6.162 12.350 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.199 -8.414 10.304 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.530 -8.299 11.438 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.765 -8.090 13.311 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.555 -8.499 12.111 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.967 -10.272 12.685 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.445 -10.440 13.538 1.00 0.00 H new ATOM 0 HE ARG A 27 0.418 -10.729 11.192 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.746 -11.827 11.783 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.592 -13.082 10.548 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.317 -12.300 9.745 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.711 -13.340 9.431 1.00 0.00 H new ATOM 370 N LEU A 28 3.306 -5.056 9.572 1.00 0.00 N ATOM 371 CA LEU A 28 4.281 -4.189 8.895 1.00 0.00 C ATOM 372 C LEU A 28 3.656 -2.786 8.716 1.00 0.00 C ATOM 373 O LEU A 28 2.470 -2.671 8.394 1.00 0.00 O ATOM 374 CB LEU A 28 4.674 -4.898 7.572 1.00 0.00 C ATOM 375 CG LEU A 28 6.024 -4.567 6.910 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.219 -3.099 6.613 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.213 -5.030 7.755 1.00 0.00 C ATOM 0 H LEU A 28 2.403 -5.067 9.098 1.00 0.00 H new ATOM 0 HA LEU A 28 5.196 -4.032 9.466 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.655 -5.972 7.758 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.892 -4.687 6.843 1.00 0.00 H new ATOM 0 HG LEU A 28 5.989 -5.113 5.967 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.193 -2.948 6.148 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.436 -2.758 5.935 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.168 -2.530 7.541 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.142 -4.774 7.246 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.183 -4.536 8.726 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.161 -6.110 7.895 1.00 0.00 H new ATOM 389 N SER A 29 4.421 -1.718 8.961 1.00 0.00 N ATOM 390 CA SER A 29 3.940 -0.324 8.907 1.00 0.00 C ATOM 391 C SER A 29 3.972 0.257 7.485 1.00 0.00 C ATOM 392 O SER A 29 4.769 -0.177 6.656 1.00 0.00 O ATOM 393 CB SER A 29 4.763 0.560 9.858 1.00 0.00 C ATOM 394 OG SER A 29 4.820 0.015 11.173 1.00 0.00 O ATOM 0 H SER A 29 5.408 -1.793 9.207 1.00 0.00 H new ATOM 0 HA SER A 29 2.898 -0.334 9.226 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.774 0.671 9.467 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.325 1.557 9.897 1.00 0.00 H new ATOM 0 HG SER A 29 5.353 0.603 11.748 1.00 0.00 H new ATOM 400 N ILE A 30 3.173 1.292 7.213 1.00 0.00 N ATOM 401 CA ILE A 30 3.153 2.026 5.930 1.00 0.00 C ATOM 402 C ILE A 30 4.559 2.532 5.567 1.00 0.00 C ATOM 403 O ILE A 30 5.076 2.226 4.495 1.00 0.00 O ATOM 404 CB ILE A 30 2.159 3.216 6.022 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.712 2.811 6.383 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.170 4.062 4.737 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.000 1.962 5.329 1.00 0.00 C ATOM 0 H ILE A 30 2.503 1.657 7.890 1.00 0.00 H new ATOM 0 HA ILE A 30 2.826 1.345 5.144 1.00 0.00 H new ATOM 0 HB ILE A 30 2.523 3.818 6.854 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.728 2.259 7.323 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.129 3.716 6.555 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.463 4.885 4.837 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.171 4.461 4.573 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.884 3.440 3.889 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.008 1.728 5.671 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.054 2.516 4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.554 1.037 5.172 1.00 0.00 H new ATOM 419 N GLU A 31 5.203 3.265 6.479 1.00 0.00 N ATOM 420 CA GLU A 31 6.524 3.876 6.249 1.00 0.00 C ATOM 421 C GLU A 31 7.626 2.812 6.095 1.00 0.00 C ATOM 422 O GLU A 31 8.561 2.996 5.313 1.00 0.00 O ATOM 423 CB GLU A 31 6.872 4.828 7.409 1.00 0.00 C ATOM 424 CG GLU A 31 5.881 5.993 7.560 1.00 0.00 C ATOM 425 CD GLU A 31 6.216 6.838 8.803 1.00 0.00 C ATOM 426 OE1 GLU A 31 7.133 7.691 8.732 1.00 0.00 O ATOM 427 OE2 GLU A 31 5.562 6.657 9.859 1.00 0.00 O ATOM 0 H GLU A 31 4.823 3.455 7.406 1.00 0.00 H new ATOM 0 HA GLU A 31 6.472 4.438 5.317 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.899 4.261 8.339 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.873 5.230 7.252 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.912 6.620 6.669 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.866 5.605 7.641 1.00 0.00 H new ATOM 434 N GLN A 32 7.492 1.672 6.783 1.00 0.00 N ATOM 435 CA GLN A 32 8.406 0.544 6.667 1.00 0.00 C ATOM 436 C GLN A 32 8.226 -0.185 5.325 1.00 0.00 C ATOM 437 O GLN A 32 9.211 -0.483 4.658 1.00 0.00 O ATOM 438 CB GLN A 32 8.212 -0.385 7.878 1.00 0.00 C ATOM 439 CG GLN A 32 8.809 0.175 9.184 1.00 0.00 C ATOM 440 CD GLN A 32 10.338 0.211 9.191 1.00 0.00 C ATOM 441 OE1 GLN A 32 10.968 1.259 9.133 1.00 0.00 O ATOM 442 NE2 GLN A 32 11.001 -0.924 9.260 1.00 0.00 N ATOM 0 H GLN A 32 6.732 1.511 7.444 1.00 0.00 H new ATOM 0 HA GLN A 32 9.435 0.903 6.674 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.146 -0.563 8.022 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.671 -1.350 7.663 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.429 1.184 9.344 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.464 -0.432 10.021 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.495 -1.808 9.309 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.021 -0.919 9.264 1.00 0.00 H new ATOM 451 N ALA A 33 6.998 -0.401 4.849 1.00 0.00 N ATOM 452 CA ALA A 33 6.760 -1.015 3.540 1.00 0.00 C ATOM 453 C ALA A 33 7.237 -0.122 2.376 1.00 0.00 C ATOM 454 O ALA A 33 7.704 -0.642 1.360 1.00 0.00 O ATOM 455 CB ALA A 33 5.276 -1.368 3.429 1.00 0.00 C ATOM 0 H ALA A 33 6.146 -0.158 5.355 1.00 0.00 H new ATOM 0 HA ALA A 33 7.353 -1.926 3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.083 -1.826 2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.008 -2.068 4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.678 -0.462 3.528 1.00 0.00 H new ATOM 461 N VAL A 34 7.225 1.206 2.544 1.00 0.00 N ATOM 462 CA VAL A 34 7.861 2.135 1.596 1.00 0.00 C ATOM 463 C VAL A 34 9.379 2.033 1.705 1.00 0.00 C ATOM 464 O VAL A 34 10.038 1.875 0.680 1.00 0.00 O ATOM 465 CB VAL A 34 7.376 3.579 1.803 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.115 4.559 0.877 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.880 3.712 1.518 1.00 0.00 C ATOM 0 H VAL A 34 6.777 1.667 3.336 1.00 0.00 H new ATOM 0 HA VAL A 34 7.567 1.848 0.586 1.00 0.00 H new ATOM 0 HB VAL A 34 7.582 3.822 2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.747 5.570 1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.184 4.521 1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.938 4.281 -0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.570 4.745 1.674 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.679 3.425 0.486 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.322 3.061 2.191 1.00 0.00 H new ATOM 477 N THR A 35 9.962 2.059 2.907 1.00 0.00 N ATOM 478 CA THR A 35 11.429 2.102 3.058 1.00 0.00 C ATOM 479 C THR A 35 12.135 0.797 2.651 1.00 0.00 C ATOM 480 O THR A 35 13.287 0.830 2.222 1.00 0.00 O ATOM 481 CB THR A 35 11.833 2.606 4.453 1.00 0.00 C ATOM 482 OG1 THR A 35 13.047 3.335 4.367 1.00 0.00 O ATOM 483 CG2 THR A 35 12.005 1.509 5.501 1.00 0.00 C ATOM 0 H THR A 35 9.449 2.051 3.788 1.00 0.00 H new ATOM 0 HA THR A 35 11.792 2.835 2.337 1.00 0.00 H new ATOM 0 HB THR A 35 11.004 3.232 4.784 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.300 3.656 5.258 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.290 1.957 6.453 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.065 0.969 5.621 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.783 0.816 5.179 1.00 0.00 H new ATOM 491 N LEU A 36 11.436 -0.346 2.726 1.00 0.00 N ATOM 492 CA LEU A 36 11.914 -1.649 2.242 1.00 0.00 C ATOM 493 C LEU A 36 11.739 -1.831 0.721 1.00 0.00 C ATOM 494 O LEU A 36 12.431 -2.659 0.120 1.00 0.00 O ATOM 495 CB LEU A 36 11.230 -2.774 3.037 1.00 0.00 C ATOM 496 CG LEU A 36 11.516 -2.764 4.556 1.00 0.00 C ATOM 497 CD1 LEU A 36 10.765 -3.919 5.222 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.007 -2.877 4.878 1.00 0.00 C ATOM 0 H LEU A 36 10.502 -0.390 3.134 1.00 0.00 H new ATOM 0 HA LEU A 36 12.990 -1.694 2.413 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.153 -2.704 2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.548 -3.733 2.628 1.00 0.00 H new ATOM 0 HG LEU A 36 11.173 -1.805 4.943 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.965 -3.914 6.293 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.695 -3.803 5.053 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.099 -4.865 4.795 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.148 -2.865 5.959 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.397 -3.810 4.472 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.540 -2.037 4.433 1.00 0.00 H new ATOM 686 N ASP A 51 2.493 6.975 -5.809 1.00 0.00 N ATOM 687 CA ASP A 51 3.696 6.683 -5.027 1.00 0.00 C ATOM 688 C ASP A 51 3.410 5.600 -3.981 1.00 0.00 C ATOM 689 O ASP A 51 2.275 5.469 -3.513 1.00 0.00 O ATOM 690 CB ASP A 51 4.193 7.967 -4.347 1.00 0.00 C ATOM 691 CG ASP A 51 5.477 7.689 -3.563 1.00 0.00 C ATOM 692 OD1 ASP A 51 6.560 7.591 -4.183 1.00 0.00 O ATOM 693 OD2 ASP A 51 5.408 7.454 -2.335 1.00 0.00 O ATOM 0 HA ASP A 51 4.471 6.311 -5.697 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.376 8.737 -5.097 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.425 8.352 -3.676 1.00 0.00 H new ATOM 698 N ALA A 52 4.442 4.848 -3.584 1.00 0.00 N ATOM 699 CA ALA A 52 4.336 3.753 -2.626 1.00 0.00 C ATOM 700 C ALA A 52 3.638 4.153 -1.315 1.00 0.00 C ATOM 701 O ALA A 52 2.823 3.380 -0.811 1.00 0.00 O ATOM 702 CB ALA A 52 5.740 3.184 -2.379 1.00 0.00 C ATOM 0 H ALA A 52 5.391 4.990 -3.929 1.00 0.00 H new ATOM 0 HA ALA A 52 3.694 2.983 -3.055 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.679 2.363 -1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.154 2.817 -3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.385 3.967 -1.979 1.00 0.00 H new ATOM 708 N LYS A 53 3.868 5.370 -0.795 1.00 0.00 N ATOM 709 CA LYS A 53 3.169 5.881 0.407 1.00 0.00 C ATOM 710 C LYS A 53 1.650 5.885 0.228 1.00 0.00 C ATOM 711 O LYS A 53 0.927 5.338 1.060 1.00 0.00 O ATOM 712 CB LYS A 53 3.715 7.276 0.766 1.00 0.00 C ATOM 713 CG LYS A 53 2.982 7.981 1.921 1.00 0.00 C ATOM 714 CD LYS A 53 2.959 7.166 3.226 1.00 0.00 C ATOM 715 CE LYS A 53 2.258 7.894 4.382 1.00 0.00 C ATOM 716 NZ LYS A 53 0.804 8.073 4.134 1.00 0.00 N ATOM 0 H LYS A 53 4.539 6.028 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 53 3.369 5.207 1.240 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.769 7.181 1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.662 7.910 -0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.461 8.942 2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.957 8.190 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.456 6.216 3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 53 3.983 6.933 3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.401 7.330 5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.722 8.869 4.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.324 8.297 5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.660 8.852 3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.409 7.196 3.739 1.00 0.00 H new ATOM 730 N GLU A 54 1.156 6.463 -0.862 1.00 0.00 N ATOM 731 CA GLU A 54 -0.285 6.520 -1.137 1.00 0.00 C ATOM 732 C GLU A 54 -0.854 5.122 -1.440 1.00 0.00 C ATOM 733 O GLU A 54 -1.921 4.770 -0.938 1.00 0.00 O ATOM 734 CB GLU A 54 -0.560 7.508 -2.282 1.00 0.00 C ATOM 735 CG GLU A 54 -2.068 7.763 -2.407 1.00 0.00 C ATOM 736 CD GLU A 54 -2.432 8.776 -3.503 1.00 0.00 C ATOM 737 OE1 GLU A 54 -1.924 9.923 -3.482 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.287 8.439 -4.359 1.00 0.00 O ATOM 0 H GLU A 54 1.734 6.904 -1.578 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.797 6.880 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.039 8.447 -2.096 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.172 7.108 -3.219 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.572 6.819 -2.615 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.448 8.123 -1.451 1.00 0.00 H new ATOM 745 N ILE A 55 -0.120 4.293 -2.190 1.00 0.00 N ATOM 746 CA ILE A 55 -0.519 2.925 -2.545 1.00 0.00 C ATOM 747 C ILE A 55 -0.705 2.064 -1.285 1.00 0.00 C ATOM 748 O ILE A 55 -1.752 1.432 -1.123 1.00 0.00 O ATOM 749 CB ILE A 55 0.508 2.311 -3.524 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.464 3.043 -4.888 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.237 0.810 -3.725 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.736 2.865 -5.723 1.00 0.00 C ATOM 0 H ILE A 55 0.786 4.559 -2.575 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.484 2.955 -3.052 1.00 0.00 H new ATOM 0 HB ILE A 55 1.501 2.432 -3.092 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.389 2.677 -5.459 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.299 4.106 -4.715 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.971 0.397 -4.417 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.312 0.295 -2.767 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.764 0.673 -4.133 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.632 3.405 -6.664 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.591 3.257 -5.172 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.891 1.806 -5.928 1.00 0.00 H new ATOM 764 N LEU A 56 0.257 2.081 -0.352 1.00 0.00 N ATOM 765 CA LEU A 56 0.135 1.381 0.933 1.00 0.00 C ATOM 766 C LEU A 56 -0.976 1.972 1.810 1.00 0.00 C ATOM 767 O LEU A 56 -1.692 1.208 2.455 1.00 0.00 O ATOM 768 CB LEU A 56 1.476 1.390 1.698 1.00 0.00 C ATOM 769 CG LEU A 56 2.468 0.252 1.427 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.815 -1.126 1.414 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.252 0.426 0.139 1.00 0.00 C ATOM 0 H LEU A 56 1.139 2.579 -0.467 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.135 0.350 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.980 2.331 1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.252 1.390 2.765 1.00 0.00 H new ATOM 0 HG LEU A 56 3.159 0.310 2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.572 -1.885 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.351 -1.318 2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.054 -1.161 0.634 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.934 -0.415 0.012 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.562 0.465 -0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.824 1.353 0.183 1.00 0.00 H new ATOM 783 N THR A 57 -1.164 3.296 1.818 1.00 0.00 N ATOM 784 CA THR A 57 -2.230 3.954 2.599 1.00 0.00 C ATOM 785 C THR A 57 -3.623 3.507 2.117 1.00 0.00 C ATOM 786 O THR A 57 -4.464 3.144 2.946 1.00 0.00 O ATOM 787 CB THR A 57 -2.091 5.485 2.561 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.829 5.882 3.062 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.119 6.195 3.438 1.00 0.00 C ATOM 0 H THR A 57 -0.585 3.945 1.286 1.00 0.00 H new ATOM 0 HA THR A 57 -2.120 3.643 3.638 1.00 0.00 H new ATOM 0 HB THR A 57 -2.232 5.759 1.515 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.150 5.771 2.364 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.972 7.273 3.371 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.123 5.944 3.097 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.997 5.876 4.473 1.00 0.00 H new ATOM 797 N ARG A 58 -3.852 3.423 0.795 1.00 0.00 N ATOM 798 CA ARG A 58 -5.091 2.870 0.198 1.00 0.00 C ATOM 799 C ARG A 58 -5.247 1.372 0.470 1.00 0.00 C ATOM 800 O ARG A 58 -6.344 0.911 0.786 1.00 0.00 O ATOM 801 CB ARG A 58 -5.107 3.134 -1.317 1.00 0.00 C ATOM 802 CG ARG A 58 -5.225 4.625 -1.694 1.00 0.00 C ATOM 803 CD ARG A 58 -5.120 4.778 -3.217 1.00 0.00 C ATOM 804 NE ARG A 58 -5.165 6.191 -3.642 1.00 0.00 N ATOM 805 CZ ARG A 58 -6.228 6.946 -3.850 1.00 0.00 C ATOM 806 NH1 ARG A 58 -7.447 6.536 -3.646 1.00 0.00 N ATOM 807 NH2 ARG A 58 -6.056 8.160 -4.277 1.00 0.00 N ATOM 0 H ARG A 58 -3.177 3.740 0.099 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.934 3.376 0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.194 2.730 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.941 2.591 -1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.176 5.026 -1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.437 5.198 -1.205 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.190 4.326 -3.562 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.935 4.232 -3.692 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.262 6.640 -3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -7.617 5.588 -3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -8.232 7.162 -3.823 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.114 8.513 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.863 8.761 -4.444 1.00 0.00 H new ATOM 821 N PHE A 59 -4.160 0.606 0.379 1.00 0.00 N ATOM 822 CA PHE A 59 -4.163 -0.845 0.557 1.00 0.00 C ATOM 823 C PHE A 59 -4.400 -1.288 2.007 1.00 0.00 C ATOM 824 O PHE A 59 -5.133 -2.250 2.235 1.00 0.00 O ATOM 825 CB PHE A 59 -2.839 -1.385 0.016 1.00 0.00 C ATOM 826 CG PHE A 59 -2.686 -2.878 0.170 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.559 -3.754 -0.503 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.713 -3.395 1.043 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.480 -5.136 -0.281 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.614 -4.780 1.230 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.496 -5.655 0.573 1.00 0.00 C ATOM 0 H PHE A 59 -3.235 0.985 0.176 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.006 -1.259 0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.756 -1.127 -1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.017 -0.889 0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.291 -3.360 -1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.045 -2.728 1.567 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.177 -5.801 -0.768 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.853 -5.179 1.885 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.416 -6.721 0.725 1.00 0.00 H new ATOM 841 N LYS A 60 -3.853 -0.573 2.994 1.00 0.00 N ATOM 842 CA LYS A 60 -4.085 -0.858 4.418 1.00 0.00 C ATOM 843 C LYS A 60 -5.493 -0.449 4.873 1.00 0.00 C ATOM 844 O LYS A 60 -6.097 -1.138 5.694 1.00 0.00 O ATOM 845 CB LYS A 60 -2.985 -0.209 5.270 1.00 0.00 C ATOM 846 CG LYS A 60 -2.979 -0.787 6.695 1.00 0.00 C ATOM 847 CD LYS A 60 -1.870 -0.189 7.563 1.00 0.00 C ATOM 848 CE LYS A 60 -1.887 -0.874 8.935 1.00 0.00 C ATOM 849 NZ LYS A 60 -0.829 -0.344 9.833 1.00 0.00 N ATOM 0 H LYS A 60 -3.235 0.222 2.831 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.033 -1.937 4.561 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.014 -0.373 4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.141 0.869 5.312 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -3.945 -0.599 7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.854 -1.869 6.645 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.901 -0.328 7.084 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.018 0.885 7.676 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.863 -0.731 9.400 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.749 -1.948 8.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.875 -0.833 10.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.104 -0.503 9.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -0.975 0.676 9.977 1.00 0.00 H new ATOM 863 N ASP A 61 -6.036 0.628 4.303 1.00 0.00 N ATOM 864 CA ASP A 61 -7.422 1.081 4.525 1.00 0.00 C ATOM 865 C ASP A 61 -8.478 0.185 3.828 1.00 0.00 C ATOM 866 O ASP A 61 -9.672 0.276 4.124 1.00 0.00 O ATOM 867 CB ASP A 61 -7.532 2.540 4.060 1.00 0.00 C ATOM 868 CG ASP A 61 -8.899 3.181 4.366 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.235 3.332 5.566 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.618 3.579 3.413 1.00 0.00 O ATOM 0 H ASP A 61 -5.518 1.227 3.659 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.642 1.004 5.590 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.749 3.126 4.541 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.350 2.585 2.986 1.00 0.00 H new ATOM 875 N GLY A 62 -8.052 -0.709 2.924 1.00 0.00 N ATOM 876 CA GLY A 62 -8.928 -1.623 2.177 1.00 0.00 C ATOM 877 C GLY A 62 -9.576 -1.017 0.927 1.00 0.00 C ATOM 878 O GLY A 62 -10.443 -1.644 0.316 1.00 0.00 O ATOM 0 H GLY A 62 -7.066 -0.819 2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.349 -2.497 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.716 -1.974 2.843 1.00 0.00 H new ATOM 882 N GLY A 63 -9.144 0.182 0.518 1.00 0.00 N ATOM 883 CA GLY A 63 -9.548 0.850 -0.724 1.00 0.00 C ATOM 884 C GLY A 63 -8.844 0.318 -1.986 1.00 0.00 C ATOM 885 O GLY A 63 -9.192 0.718 -3.102 1.00 0.00 O ATOM 0 H GLY A 63 -8.480 0.733 1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.625 0.739 -0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.346 1.917 -0.632 1.00 0.00 H new ATOM 889 N LEU A 64 -7.867 -0.585 -1.827 1.00 0.00 N ATOM 890 CA LEU A 64 -7.100 -1.236 -2.898 1.00 0.00 C ATOM 891 C LEU A 64 -7.039 -2.763 -2.671 1.00 0.00 C ATOM 892 O LEU A 64 -6.956 -3.226 -1.527 1.00 0.00 O ATOM 893 CB LEU A 64 -5.694 -0.602 -2.941 1.00 0.00 C ATOM 894 CG LEU A 64 -4.949 -0.694 -4.282 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.599 0.187 -5.350 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.515 -0.197 -4.110 1.00 0.00 C ATOM 0 H LEU A 64 -7.575 -0.897 -0.901 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.587 -1.083 -3.861 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.784 0.450 -2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.081 -1.077 -2.175 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.981 -1.738 -4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -5.044 0.096 -6.284 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.629 -0.132 -5.507 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.587 1.226 -5.021 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.990 -0.264 -5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.527 0.840 -3.774 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.003 -0.812 -3.370 1.00 0.00 H new ATOM 908 N ASP A 65 -7.057 -3.541 -3.754 1.00 0.00 N ATOM 909 CA ASP A 65 -6.804 -4.993 -3.734 1.00 0.00 C ATOM 910 C ASP A 65 -5.306 -5.310 -3.831 1.00 0.00 C ATOM 911 O ASP A 65 -4.535 -4.507 -4.359 1.00 0.00 O ATOM 912 CB ASP A 65 -7.593 -5.691 -4.854 1.00 0.00 C ATOM 913 CG ASP A 65 -9.071 -5.279 -4.901 1.00 0.00 C ATOM 914 OD1 ASP A 65 -9.853 -5.725 -4.027 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.467 -4.512 -5.811 1.00 0.00 O ATOM 0 H ASP A 65 -7.250 -3.180 -4.688 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.151 -5.379 -2.776 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.128 -5.463 -5.813 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.528 -6.770 -4.717 1.00 0.00 H new ATOM 920 N ARG A 66 -4.869 -6.493 -3.364 1.00 0.00 N ATOM 921 CA ARG A 66 -3.433 -6.840 -3.334 1.00 0.00 C ATOM 922 C ARG A 66 -2.829 -6.976 -4.733 1.00 0.00 C ATOM 923 O ARG A 66 -1.709 -6.524 -4.956 1.00 0.00 O ATOM 924 CB ARG A 66 -3.188 -8.087 -2.461 1.00 0.00 C ATOM 925 CG ARG A 66 -1.716 -8.164 -2.002 1.00 0.00 C ATOM 926 CD ARG A 66 -1.473 -9.202 -0.901 1.00 0.00 C ATOM 927 NE ARG A 66 -1.461 -10.575 -1.426 1.00 0.00 N ATOM 928 CZ ARG A 66 -2.400 -11.495 -1.385 1.00 0.00 C ATOM 929 NH1 ARG A 66 -3.592 -11.288 -0.898 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.121 -12.668 -1.860 1.00 0.00 N ATOM 0 H ARG A 66 -5.484 -7.223 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 66 -2.907 -6.006 -2.870 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -3.843 -8.059 -1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -3.444 -8.985 -3.024 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.088 -8.403 -2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.404 -7.184 -1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -0.522 -8.994 -0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -2.249 -9.112 -0.141 1.00 0.00 H new ATOM 0 HE ARG A 66 -0.597 -10.855 -1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -3.837 -10.372 -0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.279 -12.042 -0.894 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -1.197 -12.854 -2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -2.826 -13.405 -1.844 1.00 0.00 H new ATOM 944 N ALA A 67 -3.603 -7.488 -5.692 1.00 0.00 N ATOM 945 CA ALA A 67 -3.209 -7.548 -7.106 1.00 0.00 C ATOM 946 C ALA A 67 -2.948 -6.150 -7.703 1.00 0.00 C ATOM 947 O ALA A 67 -1.953 -5.948 -8.401 1.00 0.00 O ATOM 948 CB ALA A 67 -4.312 -8.290 -7.869 1.00 0.00 C ATOM 0 H ALA A 67 -4.529 -7.876 -5.510 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.264 -8.083 -7.196 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.047 -8.350 -8.925 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.421 -9.296 -7.464 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.254 -7.752 -7.762 1.00 0.00 H new ATOM 954 N ALA A 68 -3.796 -5.167 -7.379 1.00 0.00 N ATOM 955 CA ALA A 68 -3.608 -3.775 -7.776 1.00 0.00 C ATOM 956 C ALA A 68 -2.441 -3.119 -7.021 1.00 0.00 C ATOM 957 O ALA A 68 -1.666 -2.382 -7.624 1.00 0.00 O ATOM 958 CB ALA A 68 -4.928 -3.017 -7.575 1.00 0.00 C ATOM 0 H ALA A 68 -4.640 -5.322 -6.828 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.337 -3.736 -8.831 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.798 -1.975 -7.869 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.706 -3.472 -8.188 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.219 -3.064 -6.525 1.00 0.00 H new ATOM 964 N ALA A 69 -2.252 -3.429 -5.735 1.00 0.00 N ATOM 965 CA ALA A 69 -1.106 -2.952 -4.966 1.00 0.00 C ATOM 966 C ALA A 69 0.228 -3.448 -5.562 1.00 0.00 C ATOM 967 O ALA A 69 1.127 -2.642 -5.794 1.00 0.00 O ATOM 968 CB ALA A 69 -1.273 -3.349 -3.491 1.00 0.00 C ATOM 0 H ALA A 69 -2.891 -4.018 -5.201 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.071 -1.864 -5.022 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.417 -2.992 -2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.185 -2.903 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.336 -4.434 -3.411 1.00 0.00 H new ATOM 974 N GLN A 70 0.344 -4.734 -5.913 1.00 0.00 N ATOM 975 CA GLN A 70 1.520 -5.286 -6.604 1.00 0.00 C ATOM 976 C GLN A 70 1.754 -4.597 -7.960 1.00 0.00 C ATOM 977 O GLN A 70 2.882 -4.205 -8.256 1.00 0.00 O ATOM 978 CB GLN A 70 1.381 -6.800 -6.827 1.00 0.00 C ATOM 979 CG GLN A 70 1.347 -7.630 -5.537 1.00 0.00 C ATOM 980 CD GLN A 70 0.839 -9.048 -5.813 1.00 0.00 C ATOM 981 OE1 GLN A 70 -0.357 -9.312 -5.861 1.00 0.00 O ATOM 982 NE2 GLN A 70 1.698 -10.016 -6.042 1.00 0.00 N ATOM 0 H GLN A 70 -0.380 -5.428 -5.725 1.00 0.00 H new ATOM 0 HA GLN A 70 2.377 -5.097 -5.957 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.468 -6.990 -7.391 1.00 0.00 H new ATOM 0 HB3 GLN A 70 2.213 -7.142 -7.443 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.346 -7.675 -5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.702 -7.145 -4.804 1.00 0.00 H new ATOM 0 HE21 GLN A 70 2.700 -9.827 -6.009 1.00 0.00 H new ATOM 0 HE22 GLN A 70 1.363 -10.956 -6.253 1.00 0.00 H new ATOM 991 N ALA A 71 0.703 -4.394 -8.763 1.00 0.00 N ATOM 992 CA ALA A 71 0.791 -3.721 -10.066 1.00 0.00 C ATOM 993 C ALA A 71 1.363 -2.297 -9.934 1.00 0.00 C ATOM 994 O ALA A 71 2.375 -1.964 -10.553 1.00 0.00 O ATOM 995 CB ALA A 71 -0.598 -3.718 -10.720 1.00 0.00 C ATOM 0 H ALA A 71 -0.242 -4.695 -8.525 1.00 0.00 H new ATOM 0 HA ALA A 71 1.484 -4.268 -10.705 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.543 -3.220 -11.688 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.937 -4.745 -10.858 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.301 -3.187 -10.078 1.00 0.00 H new ATOM 1001 N LEU A 72 0.748 -1.479 -9.075 1.00 0.00 N ATOM 1002 CA LEU A 72 1.092 -0.071 -8.876 1.00 0.00 C ATOM 1003 C LEU A 72 2.471 0.104 -8.214 1.00 0.00 C ATOM 1004 O LEU A 72 3.213 1.008 -8.599 1.00 0.00 O ATOM 1005 CB LEU A 72 -0.044 0.571 -8.056 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.304 1.005 -8.838 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.754 0.118 -10.006 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.486 1.088 -7.875 1.00 0.00 C ATOM 0 H LEU A 72 -0.024 -1.788 -8.484 1.00 0.00 H new ATOM 0 HA LEU A 72 1.181 0.433 -9.839 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.349 -0.136 -7.285 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.358 1.446 -7.545 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.006 1.955 -9.281 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.648 0.543 -10.462 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.959 0.064 -10.749 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.975 -0.884 -9.638 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.379 1.394 -8.420 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.655 0.111 -7.421 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.269 1.818 -7.095 1.00 0.00 H new ATOM 1020 N LEU A 73 2.874 -0.784 -7.289 1.00 0.00 N ATOM 1021 CA LEU A 73 4.231 -0.796 -6.722 1.00 0.00 C ATOM 1022 C LEU A 73 5.298 -1.247 -7.739 1.00 0.00 C ATOM 1023 O LEU A 73 6.412 -0.726 -7.733 1.00 0.00 O ATOM 1024 CB LEU A 73 4.277 -1.694 -5.472 1.00 0.00 C ATOM 1025 CG LEU A 73 3.534 -1.146 -4.235 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.709 -2.108 -3.059 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.015 0.231 -3.791 1.00 0.00 C ATOM 0 H LEU A 73 2.267 -1.513 -6.914 1.00 0.00 H new ATOM 0 HA LEU A 73 4.469 0.231 -6.446 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.854 -2.666 -5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.320 -1.861 -5.204 1.00 0.00 H new ATOM 0 HG LEU A 73 2.489 -1.053 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 73 3.183 -1.717 -2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 73 3.300 -3.083 -3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.769 -2.210 -2.827 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.447 0.550 -2.917 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.074 0.182 -3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.868 0.946 -4.600 1.00 0.00 H new ATOM 1039 N ALA A 74 4.955 -2.161 -8.647 1.00 0.00 N ATOM 1040 CA ALA A 74 5.784 -2.548 -9.795 1.00 0.00 C ATOM 1041 C ALA A 74 5.729 -1.551 -10.980 1.00 0.00 C ATOM 1042 O ALA A 74 6.265 -1.844 -12.052 1.00 0.00 O ATOM 1043 CB ALA A 74 5.394 -3.970 -10.228 1.00 0.00 C ATOM 0 H ALA A 74 4.071 -2.667 -8.606 1.00 0.00 H new ATOM 0 HA ALA A 74 6.825 -2.526 -9.473 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.003 -4.270 -11.081 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.561 -4.661 -9.402 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.341 -3.989 -10.509 1.00 0.00 H new ATOM 1049 N GLY A 75 5.088 -0.382 -10.824 1.00 0.00 N ATOM 1050 CA GLY A 75 5.021 0.683 -11.840 1.00 0.00 C ATOM 1051 C GLY A 75 4.197 0.342 -13.095 1.00 0.00 C ATOM 1052 O GLY A 75 4.439 0.912 -14.164 1.00 0.00 O ATOM 0 H GLY A 75 4.589 -0.144 -9.967 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.599 1.576 -11.379 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.036 0.933 -12.148 1.00 0.00 H new