USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 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 Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 26:sc= 0.0304 USER MOD Single : A 20 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.0086) USER MOD Single : A 21 THR OG1 : rot -57:sc= 0.32 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0998 X(o=-0.1,f=-0.5) USER MOD Single : A 60 SER OG : rot 6:sc= 0.517 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.021 -9.105 0.051 1.00 0.00 N ATOM 83 CA CYS A 9 3.060 -8.211 -0.448 1.00 0.00 C ATOM 84 C CYS A 9 3.180 -6.972 0.434 1.00 0.00 C ATOM 85 O CYS A 9 2.216 -6.560 1.079 1.00 0.00 O ATOM 86 CB CYS A 9 2.758 -7.798 -1.889 1.00 0.00 C ATOM 87 SG CYS A 9 3.442 -8.916 -3.135 1.00 0.00 S ATOM 0 HA CYS A 9 4.009 -8.747 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.677 -7.742 -2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.153 -6.796 -2.059 1.00 0.00 H new ATOM 0 HG CYS A 9 3.132 -8.485 -4.322 1.00 0.00 H new ATOM 93 N PHE A 10 4.371 -6.383 0.458 1.00 0.00 N ATOM 94 CA PHE A 10 4.619 -5.192 1.263 1.00 0.00 C ATOM 95 C PHE A 10 5.283 -4.100 0.428 1.00 0.00 C ATOM 96 O PHE A 10 6.122 -4.381 -0.428 1.00 0.00 O ATOM 97 CB PHE A 10 5.501 -5.538 2.464 1.00 0.00 C ATOM 98 CG PHE A 10 4.768 -6.263 3.557 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.127 -5.561 4.564 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.721 -7.648 3.576 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.451 -6.225 5.570 1.00 0.00 C ATOM 102 CE2 PHE A 10 4.047 -8.318 4.579 1.00 0.00 C ATOM 103 CZ PHE A 10 3.412 -7.606 5.578 1.00 0.00 C ATOM 0 H PHE A 10 5.180 -6.711 -0.071 1.00 0.00 H new ATOM 0 HA PHE A 10 3.659 -4.819 1.621 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.335 -6.153 2.127 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.926 -4.620 2.869 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.156 -4.481 4.563 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.217 -8.210 2.798 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.954 -5.665 6.349 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.017 -9.398 4.582 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.886 -8.128 6.364 1.00 0.00 H new ATOM 113 N VAL A 11 4.900 -2.854 0.684 1.00 0.00 N ATOM 114 CA VAL A 11 5.457 -1.718 -0.042 1.00 0.00 C ATOM 115 C VAL A 11 5.751 -0.556 0.899 1.00 0.00 C ATOM 116 O VAL A 11 4.993 -0.288 1.831 1.00 0.00 O ATOM 117 CB VAL A 11 4.502 -1.238 -1.151 1.00 0.00 C ATOM 118 CG1 VAL A 11 4.217 -2.363 -2.135 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.210 -0.707 -0.548 1.00 0.00 C ATOM 0 H VAL A 11 4.206 -2.605 1.389 1.00 0.00 H new ATOM 0 HA VAL A 11 6.388 -2.058 -0.497 1.00 0.00 H new ATOM 0 HB VAL A 11 4.984 -0.425 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.541 -2.005 -2.911 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.151 -2.693 -2.591 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.755 -3.199 -1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.547 -0.372 -1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.722 -1.498 0.021 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.434 0.130 0.113 1.00 0.00 H new ATOM 129 N LYS A 12 6.859 0.135 0.648 1.00 0.00 N ATOM 130 CA LYS A 12 7.255 1.272 1.471 1.00 0.00 C ATOM 131 C LYS A 12 6.876 2.588 0.799 1.00 0.00 C ATOM 132 O LYS A 12 7.001 2.733 -0.417 1.00 0.00 O ATOM 133 CB LYS A 12 8.762 1.236 1.734 1.00 0.00 C ATOM 134 CG LYS A 12 9.285 2.473 2.444 1.00 0.00 C ATOM 135 CD LYS A 12 10.803 2.535 2.412 1.00 0.00 C ATOM 136 CE LYS A 12 11.307 3.207 1.145 1.00 0.00 C ATOM 137 NZ LYS A 12 12.643 3.835 1.345 1.00 0.00 N ATOM 0 H LYS A 12 7.498 -0.073 -0.119 1.00 0.00 H new ATOM 0 HA LYS A 12 6.725 1.204 2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.997 0.357 2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.286 1.124 0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.874 3.365 1.972 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.942 2.472 3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.164 3.081 3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.211 1.526 2.477 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.368 2.471 0.343 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.592 3.966 0.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.952 4.283 0.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.580 4.555 2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.331 3.106 1.623 1.00 0.00 H new ATOM 151 N ALA A 13 6.415 3.544 1.598 1.00 0.00 N ATOM 152 CA ALA A 13 6.022 4.848 1.081 1.00 0.00 C ATOM 153 C ALA A 13 7.242 5.668 0.674 1.00 0.00 C ATOM 154 O ALA A 13 8.004 6.129 1.524 1.00 0.00 O ATOM 155 CB ALA A 13 5.199 5.601 2.117 1.00 0.00 C ATOM 0 H ALA A 13 6.305 3.440 2.607 1.00 0.00 H new ATOM 0 HA ALA A 13 5.411 4.690 0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.912 6.574 1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.303 5.028 2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.792 5.741 3.021 1.00 0.00 H new ATOM 161 N LEU A 14 7.421 5.845 -0.630 1.00 0.00 N ATOM 162 CA LEU A 14 8.550 6.609 -1.150 1.00 0.00 C ATOM 163 C LEU A 14 8.423 8.085 -0.786 1.00 0.00 C ATOM 164 O LEU A 14 9.424 8.777 -0.597 1.00 0.00 O ATOM 165 CB LEU A 14 8.639 6.453 -2.669 1.00 0.00 C ATOM 166 CG LEU A 14 8.949 5.047 -3.182 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.470 4.884 -4.617 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.440 4.758 -3.080 1.00 0.00 C ATOM 0 H LEU A 14 6.799 5.470 -1.347 1.00 0.00 H new ATOM 0 HA LEU A 14 9.461 6.219 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.693 6.776 -3.103 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.408 7.131 -3.039 1.00 0.00 H new ATOM 0 HG LEU A 14 8.416 4.329 -2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.699 3.877 -4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.393 5.047 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.974 5.611 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.642 3.753 -3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.993 5.482 -3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.755 4.832 -2.039 1.00 0.00 H new ATOM 180 N TYR A 15 7.186 8.560 -0.686 1.00 0.00 N ATOM 181 CA TYR A 15 6.928 9.954 -0.344 1.00 0.00 C ATOM 182 C TYR A 15 5.807 10.063 0.685 1.00 0.00 C ATOM 183 O TYR A 15 4.843 9.298 0.654 1.00 0.00 O ATOM 184 CB TYR A 15 6.563 10.749 -1.599 1.00 0.00 C ATOM 185 CG TYR A 15 7.529 10.549 -2.745 1.00 0.00 C ATOM 186 CD1 TYR A 15 8.651 11.356 -2.884 1.00 0.00 C ATOM 187 CD2 TYR A 15 7.319 9.550 -3.689 1.00 0.00 C ATOM 188 CE1 TYR A 15 9.535 11.177 -3.930 1.00 0.00 C ATOM 189 CE2 TYR A 15 8.199 9.363 -4.737 1.00 0.00 C ATOM 190 CZ TYR A 15 9.305 10.179 -4.854 1.00 0.00 C ATOM 191 OH TYR A 15 10.184 9.996 -5.897 1.00 0.00 O ATOM 0 H TYR A 15 6.347 8.000 -0.837 1.00 0.00 H new ATOM 0 HA TYR A 15 7.837 10.370 0.090 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.563 10.461 -1.923 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.524 11.809 -1.349 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.835 12.137 -2.161 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.454 8.910 -3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 15 10.401 11.815 -4.024 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.022 8.582 -5.461 1.00 0.00 H new ATOM 0 HH TYR A 15 9.878 9.252 -6.456 1.00 0.00 H new ATOM 201 N ASP A 16 5.941 11.022 1.595 1.00 0.00 N ATOM 202 CA ASP A 16 4.940 11.235 2.634 1.00 0.00 C ATOM 203 C ASP A 16 3.550 11.396 2.024 1.00 0.00 C ATOM 204 O ASP A 16 3.260 12.399 1.373 1.00 0.00 O ATOM 205 CB ASP A 16 5.292 12.468 3.466 1.00 0.00 C ATOM 206 CG ASP A 16 5.557 13.690 2.608 1.00 0.00 C ATOM 207 OD1 ASP A 16 6.368 13.587 1.664 1.00 0.00 O ATOM 208 OD2 ASP A 16 4.952 14.748 2.879 1.00 0.00 O ATOM 0 H ASP A 16 6.733 11.664 1.634 1.00 0.00 H new ATOM 0 HA ASP A 16 4.933 10.359 3.283 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.476 12.682 4.156 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.173 12.255 4.071 1.00 0.00 H new ATOM 213 N TYR A 17 2.696 10.402 2.240 1.00 0.00 N ATOM 214 CA TYR A 17 1.339 10.432 1.709 1.00 0.00 C ATOM 215 C TYR A 17 0.415 11.234 2.621 1.00 0.00 C ATOM 216 O TYR A 17 0.534 11.180 3.844 1.00 0.00 O ATOM 217 CB TYR A 17 0.802 9.009 1.544 1.00 0.00 C ATOM 218 CG TYR A 17 -0.573 8.950 0.917 1.00 0.00 C ATOM 219 CD1 TYR A 17 -1.679 9.483 1.569 1.00 0.00 C ATOM 220 CD2 TYR A 17 -0.767 8.359 -0.325 1.00 0.00 C ATOM 221 CE1 TYR A 17 -2.937 9.431 1.000 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.021 8.304 -0.902 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.102 8.840 -0.235 1.00 0.00 C ATOM 224 OH TYR A 17 -4.354 8.786 -0.806 1.00 0.00 O ATOM 0 H TYR A 17 2.920 9.566 2.779 1.00 0.00 H new ATOM 0 HA TYR A 17 1.368 10.918 0.734 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.497 8.436 0.930 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.768 8.527 2.521 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.553 9.946 2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.077 7.935 -0.849 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.786 9.851 1.519 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.154 7.844 -1.870 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.903 9.521 -0.461 1.00 0.00 H new ATOM 234 N GLU A 18 -0.506 11.976 2.014 1.00 0.00 N ATOM 235 CA GLU A 18 -1.450 12.790 2.770 1.00 0.00 C ATOM 236 C GLU A 18 -2.882 12.532 2.309 1.00 0.00 C ATOM 237 O GLU A 18 -3.284 12.959 1.228 1.00 0.00 O ATOM 238 CB GLU A 18 -1.114 14.275 2.619 1.00 0.00 C ATOM 239 CG GLU A 18 0.067 14.720 3.465 1.00 0.00 C ATOM 240 CD GLU A 18 -0.333 15.076 4.884 1.00 0.00 C ATOM 241 OE1 GLU A 18 -1.335 14.517 5.376 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.356 15.915 5.501 1.00 0.00 O ATOM 0 H GLU A 18 -0.618 12.030 1.002 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.369 12.512 3.821 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.900 14.486 1.571 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.988 14.866 2.891 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.811 13.924 3.490 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.539 15.584 2.997 1.00 0.00 H new ATOM 249 N GLY A 19 -3.647 11.829 3.139 1.00 0.00 N ATOM 250 CA GLY A 19 -5.025 11.525 2.799 1.00 0.00 C ATOM 251 C GLY A 19 -5.977 12.637 3.189 1.00 0.00 C ATOM 252 O GLY A 19 -5.905 13.164 4.300 1.00 0.00 O ATOM 0 H GLY A 19 -3.337 11.465 4.040 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.100 11.346 1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.324 10.603 3.298 1.00 0.00 H new ATOM 256 N GLN A 20 -6.872 12.997 2.274 1.00 0.00 N ATOM 257 CA GLN A 20 -7.840 14.057 2.529 1.00 0.00 C ATOM 258 C GLN A 20 -9.013 13.536 3.353 1.00 0.00 C ATOM 259 O GLN A 20 -9.698 14.301 4.032 1.00 0.00 O ATOM 260 CB GLN A 20 -8.349 14.640 1.209 1.00 0.00 C ATOM 261 CG GLN A 20 -7.404 15.656 0.589 1.00 0.00 C ATOM 262 CD GLN A 20 -8.131 16.709 -0.224 1.00 0.00 C ATOM 263 OE1 GLN A 20 -7.874 16.876 -1.417 1.00 0.00 O ATOM 264 NE2 GLN A 20 -9.044 17.427 0.419 1.00 0.00 N ATOM 0 H GLN A 20 -6.947 12.570 1.350 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.340 14.842 3.097 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.511 13.827 0.501 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.317 15.112 1.379 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.832 16.143 1.378 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.689 15.138 -0.050 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.225 17.255 1.408 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.565 18.151 -0.076 1.00 0.00 H new ATOM 273 N THR A 21 -9.240 12.227 3.289 1.00 0.00 N ATOM 274 CA THR A 21 -10.331 11.604 4.028 1.00 0.00 C ATOM 275 C THR A 21 -9.905 10.260 4.607 1.00 0.00 C ATOM 276 O THR A 21 -8.923 9.664 4.162 1.00 0.00 O ATOM 277 CB THR A 21 -11.568 11.395 3.134 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.221 10.599 1.996 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.133 12.730 2.672 1.00 0.00 C ATOM 0 H THR A 21 -8.683 11.578 2.733 1.00 0.00 H new ATOM 0 HA THR A 21 -10.590 12.282 4.841 1.00 0.00 H new ATOM 0 HB THR A 21 -12.329 10.879 3.719 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.490 11.030 1.506 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.006 12.557 2.042 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.423 13.322 3.540 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.375 13.268 2.102 1.00 0.00 H new ATOM 287 N ASP A 22 -10.648 9.788 5.602 1.00 0.00 N ATOM 288 CA ASP A 22 -10.347 8.512 6.242 1.00 0.00 C ATOM 289 C ASP A 22 -10.210 7.403 5.204 1.00 0.00 C ATOM 290 O ASP A 22 -9.311 6.566 5.291 1.00 0.00 O ATOM 291 CB ASP A 22 -11.441 8.152 7.249 1.00 0.00 C ATOM 292 CG ASP A 22 -12.810 8.051 6.605 1.00 0.00 C ATOM 293 OD1 ASP A 22 -13.127 8.903 5.749 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.565 7.121 6.958 1.00 0.00 O ATOM 0 H ASP A 22 -11.463 10.269 5.983 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.398 8.612 6.768 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.195 7.202 7.724 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.468 8.905 8.037 1.00 0.00 H new ATOM 299 N ASP A 23 -11.106 7.402 4.223 1.00 0.00 N ATOM 300 CA ASP A 23 -11.084 6.396 3.168 1.00 0.00 C ATOM 301 C ASP A 23 -9.667 6.189 2.643 1.00 0.00 C ATOM 302 O ASP A 23 -9.304 5.090 2.226 1.00 0.00 O ATOM 303 CB ASP A 23 -12.011 6.807 2.023 1.00 0.00 C ATOM 304 CG ASP A 23 -12.388 5.637 1.135 1.00 0.00 C ATOM 305 OD1 ASP A 23 -13.187 4.788 1.580 1.00 0.00 O ATOM 306 OD2 ASP A 23 -11.882 5.571 -0.005 1.00 0.00 O ATOM 0 H ASP A 23 -11.857 8.087 4.137 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.436 5.455 3.590 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.916 7.253 2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.523 7.574 1.421 1.00 0.00 H new ATOM 311 N GLU A 24 -8.872 7.254 2.666 1.00 0.00 N ATOM 312 CA GLU A 24 -7.495 7.189 2.190 1.00 0.00 C ATOM 313 C GLU A 24 -6.556 6.734 3.303 1.00 0.00 C ATOM 314 O GLU A 24 -6.978 6.528 4.442 1.00 0.00 O ATOM 315 CB GLU A 24 -7.051 8.553 1.658 1.00 0.00 C ATOM 316 CG GLU A 24 -7.859 9.034 0.464 1.00 0.00 C ATOM 317 CD GLU A 24 -7.742 10.530 0.245 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.621 11.002 -0.036 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.771 11.228 0.355 1.00 0.00 O ATOM 0 H GLU A 24 -9.157 8.171 3.009 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.451 6.460 1.381 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.129 9.289 2.459 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.999 8.499 1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.522 8.512 -0.432 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.907 8.773 0.610 1.00 0.00 H new ATOM 326 N LEU A 25 -5.280 6.578 2.965 1.00 0.00 N ATOM 327 CA LEU A 25 -4.280 6.146 3.935 1.00 0.00 C ATOM 328 C LEU A 25 -3.156 7.172 4.051 1.00 0.00 C ATOM 329 O LEU A 25 -2.609 7.624 3.046 1.00 0.00 O ATOM 330 CB LEU A 25 -3.705 4.786 3.534 1.00 0.00 C ATOM 331 CG LEU A 25 -3.239 3.890 4.682 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.433 3.319 5.432 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.352 2.770 4.157 1.00 0.00 C ATOM 0 H LEU A 25 -4.914 6.744 2.027 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.767 6.055 4.906 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.462 4.248 2.964 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.861 4.954 2.865 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.655 4.495 5.376 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.082 2.684 6.245 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.030 4.134 5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.044 2.729 4.749 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.029 2.142 4.987 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.912 2.167 3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.479 3.198 3.665 1.00 0.00 H new ATOM 345 N SER A 26 -2.817 7.533 5.284 1.00 0.00 N ATOM 346 CA SER A 26 -1.759 8.506 5.532 1.00 0.00 C ATOM 347 C SER A 26 -0.576 7.854 6.241 1.00 0.00 C ATOM 348 O SER A 26 -0.696 7.392 7.376 1.00 0.00 O ATOM 349 CB SER A 26 -2.294 9.668 6.371 1.00 0.00 C ATOM 350 OG SER A 26 -3.660 9.917 6.086 1.00 0.00 O ATOM 0 H SER A 26 -3.259 7.167 6.127 1.00 0.00 H new ATOM 0 HA SER A 26 -1.417 8.888 4.570 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.176 9.440 7.430 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.708 10.565 6.171 1.00 0.00 H new ATOM 0 HG SER A 26 -3.978 10.663 6.636 1.00 0.00 H new ATOM 356 N PHE A 27 0.566 7.821 5.564 1.00 0.00 N ATOM 357 CA PHE A 27 1.772 7.225 6.127 1.00 0.00 C ATOM 358 C PHE A 27 2.980 8.131 5.908 1.00 0.00 C ATOM 359 O PHE A 27 3.070 8.861 4.921 1.00 0.00 O ATOM 360 CB PHE A 27 2.030 5.853 5.500 1.00 0.00 C ATOM 361 CG PHE A 27 1.536 5.738 4.086 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.247 6.307 3.042 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.361 5.061 3.802 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.794 6.203 1.740 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.096 4.953 2.502 1.00 0.00 C ATOM 366 CZ PHE A 27 0.622 5.524 1.470 1.00 0.00 C ATOM 0 H PHE A 27 0.682 8.200 4.624 1.00 0.00 H new ATOM 0 HA PHE A 27 1.620 7.104 7.200 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.100 5.649 5.520 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.548 5.088 6.108 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.165 6.838 3.247 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.204 4.613 4.606 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.356 6.652 0.935 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.013 4.423 2.294 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.268 5.440 0.453 1.00 0.00 H new ATOM 376 N PRO A 28 3.932 8.086 6.852 1.00 0.00 N ATOM 377 CA PRO A 28 5.152 8.896 6.786 1.00 0.00 C ATOM 378 C PRO A 28 6.092 8.438 5.677 1.00 0.00 C ATOM 379 O PRO A 28 6.001 7.307 5.201 1.00 0.00 O ATOM 380 CB PRO A 28 5.797 8.679 8.157 1.00 0.00 C ATOM 381 CG PRO A 28 5.284 7.356 8.612 1.00 0.00 C ATOM 382 CD PRO A 28 3.891 7.239 8.056 1.00 0.00 C ATOM 0 HA PRO A 28 4.936 9.941 6.562 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.885 8.679 8.087 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.522 9.471 8.854 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.918 6.546 8.251 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.277 7.293 9.700 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.641 6.206 7.813 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.143 7.589 8.768 1.00 0.00 H new ATOM 390 N GLU A 29 6.995 9.325 5.269 1.00 0.00 N ATOM 391 CA GLU A 29 7.952 9.010 4.215 1.00 0.00 C ATOM 392 C GLU A 29 8.767 7.770 4.572 1.00 0.00 C ATOM 393 O GLU A 29 9.733 7.846 5.329 1.00 0.00 O ATOM 394 CB GLU A 29 8.888 10.196 3.973 1.00 0.00 C ATOM 395 CG GLU A 29 10.047 9.878 3.045 1.00 0.00 C ATOM 396 CD GLU A 29 11.047 11.015 2.949 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.810 11.218 3.916 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.066 11.701 1.906 1.00 0.00 O ATOM 0 H GLU A 29 7.083 10.266 5.652 1.00 0.00 H new ATOM 0 HA GLU A 29 7.393 8.806 3.302 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.313 11.021 3.553 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.283 10.537 4.930 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.555 8.981 3.399 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.661 9.654 2.051 1.00 0.00 H new ATOM 405 N GLY A 30 8.369 6.628 4.020 1.00 0.00 N ATOM 406 CA GLY A 30 9.072 5.388 4.292 1.00 0.00 C ATOM 407 C GLY A 30 8.322 4.497 5.263 1.00 0.00 C ATOM 408 O GLY A 30 8.902 3.983 6.219 1.00 0.00 O ATOM 0 H GLY A 30 7.572 6.539 3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.229 4.850 3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.058 5.614 4.699 1.00 0.00 H new ATOM 412 N ALA A 31 7.028 4.316 5.019 1.00 0.00 N ATOM 413 CA ALA A 31 6.198 3.482 5.880 1.00 0.00 C ATOM 414 C ALA A 31 5.750 2.219 5.152 1.00 0.00 C ATOM 415 O ALA A 31 5.008 2.287 4.171 1.00 0.00 O ATOM 416 CB ALA A 31 4.991 4.267 6.371 1.00 0.00 C ATOM 0 H ALA A 31 6.532 4.735 4.233 1.00 0.00 H new ATOM 0 HA ALA A 31 6.796 3.182 6.740 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.380 3.632 7.013 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.328 5.136 6.936 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.399 4.596 5.517 1.00 0.00 H new ATOM 422 N ILE A 32 6.205 1.069 5.638 1.00 0.00 N ATOM 423 CA ILE A 32 5.849 -0.209 5.033 1.00 0.00 C ATOM 424 C ILE A 32 4.383 -0.547 5.284 1.00 0.00 C ATOM 425 O ILE A 32 3.960 -0.705 6.430 1.00 0.00 O ATOM 426 CB ILE A 32 6.728 -1.352 5.575 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.145 -1.248 5.007 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.112 -2.701 5.234 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.847 0.043 5.368 1.00 0.00 C ATOM 0 H ILE A 32 6.820 0.996 6.448 1.00 0.00 H new ATOM 0 HA ILE A 32 6.018 -0.109 3.961 1.00 0.00 H new ATOM 0 HB ILE A 32 6.785 -1.264 6.660 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.736 -2.088 5.371 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.100 -1.337 3.922 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.744 -3.499 5.624 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.121 -2.772 5.682 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.029 -2.800 4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.846 0.048 4.932 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.278 0.888 4.980 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.924 0.125 6.452 1.00 0.00 H new ATOM 441 N ILE A 33 3.615 -0.659 4.206 1.00 0.00 N ATOM 442 CA ILE A 33 2.197 -0.981 4.310 1.00 0.00 C ATOM 443 C ILE A 33 1.932 -2.429 3.909 1.00 0.00 C ATOM 444 O ILE A 33 2.545 -2.947 2.976 1.00 0.00 O ATOM 445 CB ILE A 33 1.342 -0.052 3.428 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.693 1.412 3.704 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.138 -0.303 3.673 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.477 2.319 2.512 1.00 0.00 C ATOM 0 H ILE A 33 3.950 -0.532 3.251 1.00 0.00 H new ATOM 0 HA ILE A 33 1.916 -0.837 5.353 1.00 0.00 H new ATOM 0 HB ILE A 33 1.558 -0.268 2.382 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.090 1.771 4.538 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.736 1.475 4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.729 0.361 3.042 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.376 -1.339 3.432 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.371 -0.111 4.720 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.746 3.341 2.779 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.101 1.985 1.683 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.429 2.285 2.214 1.00 0.00 H new ATOM 460 N ARG A 34 1.013 -3.075 4.620 1.00 0.00 N ATOM 461 CA ARG A 34 0.666 -4.462 4.338 1.00 0.00 C ATOM 462 C ARG A 34 -0.405 -4.546 3.254 1.00 0.00 C ATOM 463 O ARG A 34 -1.594 -4.384 3.530 1.00 0.00 O ATOM 464 CB ARG A 34 0.175 -5.156 5.610 1.00 0.00 C ATOM 465 CG ARG A 34 -0.150 -6.628 5.414 1.00 0.00 C ATOM 466 CD ARG A 34 -1.008 -7.164 6.549 1.00 0.00 C ATOM 467 NE ARG A 34 -0.262 -7.260 7.801 1.00 0.00 N ATOM 468 CZ ARG A 34 0.602 -8.233 8.069 1.00 0.00 C ATOM 469 NH1 ARG A 34 0.828 -9.188 7.177 1.00 0.00 N ATOM 470 NH2 ARG A 34 1.243 -8.252 9.231 1.00 0.00 N ATOM 0 H ARG A 34 0.496 -2.660 5.395 1.00 0.00 H new ATOM 0 HA ARG A 34 1.562 -4.968 3.979 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.937 -5.061 6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.714 -4.642 5.974 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.672 -6.764 4.467 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.775 -7.201 5.354 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.871 -6.513 6.690 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.392 -8.148 6.280 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.413 -6.541 8.508 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.338 -9.177 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.492 -9.934 7.385 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.073 -7.519 9.920 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.906 -9.000 9.436 1.00 0.00 H new ATOM 484 N ILE A 35 0.025 -4.798 2.023 1.00 0.00 N ATOM 485 CA ILE A 35 -0.897 -4.903 0.899 1.00 0.00 C ATOM 486 C ILE A 35 -1.911 -6.020 1.122 1.00 0.00 C ATOM 487 O ILE A 35 -1.554 -7.198 1.163 1.00 0.00 O ATOM 488 CB ILE A 35 -0.148 -5.161 -0.422 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.712 -3.951 -0.790 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.134 -5.476 -1.537 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.085 -2.681 -0.992 1.00 0.00 C ATOM 0 H ILE A 35 1.006 -4.933 1.778 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.420 -3.949 0.830 1.00 0.00 H new ATOM 0 HB ILE A 35 0.507 -6.022 -0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.449 -3.787 -0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.264 -4.173 -1.703 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.590 -5.656 -2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.708 -6.365 -1.275 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.812 -4.633 -1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.590 -1.865 -1.250 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.804 -2.827 -1.799 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.616 -2.435 -0.073 1.00 0.00 H new ATOM 503 N LEU A 36 -3.177 -5.643 1.263 1.00 0.00 N ATOM 504 CA LEU A 36 -4.245 -6.613 1.480 1.00 0.00 C ATOM 505 C LEU A 36 -4.821 -7.095 0.152 1.00 0.00 C ATOM 506 O LEU A 36 -4.954 -8.296 -0.078 1.00 0.00 O ATOM 507 CB LEU A 36 -5.353 -5.999 2.337 1.00 0.00 C ATOM 508 CG LEU A 36 -4.970 -5.640 3.773 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.880 -4.547 4.311 1.00 0.00 C ATOM 510 CD2 LEU A 36 -5.028 -6.872 4.665 1.00 0.00 C ATOM 0 H LEU A 36 -3.489 -4.672 1.231 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.822 -7.470 2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.710 -5.096 1.841 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.189 -6.697 2.369 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.947 -5.265 3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.592 -4.305 5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.788 -3.657 3.688 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.913 -4.894 4.297 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.752 -6.597 5.683 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.040 -7.278 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.334 -7.625 4.292 1.00 0.00 H new ATOM 522 N ASN A 37 -5.159 -6.149 -0.718 1.00 0.00 N ATOM 523 CA ASN A 37 -5.719 -6.477 -2.024 1.00 0.00 C ATOM 524 C ASN A 37 -5.133 -5.578 -3.108 1.00 0.00 C ATOM 525 O ASN A 37 -5.355 -4.367 -3.114 1.00 0.00 O ATOM 526 CB ASN A 37 -7.242 -6.337 -1.998 1.00 0.00 C ATOM 527 CG ASN A 37 -7.893 -7.280 -1.004 1.00 0.00 C ATOM 528 OD1 ASN A 37 -7.586 -8.472 -0.970 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.797 -6.748 -0.189 1.00 0.00 N ATOM 0 H ASN A 37 -5.055 -5.150 -0.542 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.459 -7.510 -2.254 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.505 -5.310 -1.746 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.639 -6.533 -2.994 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.268 -7.333 0.501 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.020 -5.755 -0.253 1.00 0.00 H new ATOM 647 N PHE A 46 -6.844 1.774 -7.495 1.00 0.00 N ATOM 648 CA PHE A 46 -6.317 1.985 -6.151 1.00 0.00 C ATOM 649 C PHE A 46 -6.029 0.654 -5.464 1.00 0.00 C ATOM 650 O PHE A 46 -6.637 -0.367 -5.787 1.00 0.00 O ATOM 651 CB PHE A 46 -7.306 2.800 -5.315 1.00 0.00 C ATOM 652 CG PHE A 46 -7.313 4.264 -5.653 1.00 0.00 C ATOM 653 CD1 PHE A 46 -8.126 4.751 -6.663 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.507 5.152 -4.960 1.00 0.00 C ATOM 655 CE1 PHE A 46 -8.134 6.097 -6.977 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.510 6.500 -5.268 1.00 0.00 C ATOM 657 CZ PHE A 46 -7.326 6.973 -6.277 1.00 0.00 C ATOM 0 HA PHE A 46 -5.382 2.538 -6.237 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.309 2.397 -5.458 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.062 2.680 -4.259 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.761 4.071 -7.212 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.868 4.787 -4.169 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -8.771 6.464 -7.768 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.876 7.182 -4.721 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.333 8.026 -6.519 1.00 0.00 H new ATOM 667 N TRP A 47 -5.099 0.673 -4.517 1.00 0.00 N ATOM 668 CA TRP A 47 -4.730 -0.533 -3.784 1.00 0.00 C ATOM 669 C TRP A 47 -5.205 -0.458 -2.337 1.00 0.00 C ATOM 670 O TRP A 47 -5.113 0.590 -1.699 1.00 0.00 O ATOM 671 CB TRP A 47 -3.214 -0.736 -3.826 1.00 0.00 C ATOM 672 CG TRP A 47 -2.741 -1.417 -5.075 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.508 -1.817 -6.132 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.393 -1.779 -5.395 1.00 0.00 C ATOM 675 NE1 TRP A 47 -2.719 -2.406 -7.090 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.417 -2.394 -6.663 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.169 -1.641 -4.737 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.264 -2.870 -7.280 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.975 -2.115 -5.351 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.921 -2.722 -6.612 1.00 0.00 C ATOM 0 H TRP A 47 -4.586 1.510 -4.238 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.217 -1.382 -4.263 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.722 0.233 -3.740 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -2.909 -1.326 -2.961 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.578 -1.689 -6.204 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.049 -2.790 -7.976 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.117 -1.172 -3.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.303 -3.340 -8.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.927 -2.016 -4.850 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.833 -3.080 -7.066 1.00 0.00 H new ATOM 691 N GLU A 48 -5.712 -1.575 -1.826 1.00 0.00 N ATOM 692 CA GLU A 48 -6.202 -1.634 -0.454 1.00 0.00 C ATOM 693 C GLU A 48 -5.176 -2.294 0.462 1.00 0.00 C ATOM 694 O GLU A 48 -4.794 -3.445 0.257 1.00 0.00 O ATOM 695 CB GLU A 48 -7.524 -2.401 -0.393 1.00 0.00 C ATOM 696 CG GLU A 48 -8.216 -2.316 0.957 1.00 0.00 C ATOM 697 CD GLU A 48 -9.424 -3.227 1.052 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.392 -3.013 0.293 1.00 0.00 O ATOM 699 OE2 GLU A 48 -9.401 -4.156 1.887 1.00 0.00 O ATOM 0 H GLU A 48 -5.794 -2.451 -2.341 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.367 -0.613 -0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.194 -2.014 -1.160 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.338 -3.448 -0.631 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.506 -2.577 1.742 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.527 -1.287 1.138 1.00 0.00 H new ATOM 706 N GLY A 49 -4.732 -1.554 1.474 1.00 0.00 N ATOM 707 CA GLY A 49 -3.754 -2.083 2.407 1.00 0.00 C ATOM 708 C GLY A 49 -3.918 -1.516 3.803 1.00 0.00 C ATOM 709 O GLY A 49 -4.508 -0.451 3.981 1.00 0.00 O ATOM 0 H GLY A 49 -5.032 -0.598 1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.844 -3.169 2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.751 -1.859 2.043 1.00 0.00 H new ATOM 713 N GLU A 50 -3.396 -2.230 4.795 1.00 0.00 N ATOM 714 CA GLU A 50 -3.490 -1.792 6.183 1.00 0.00 C ATOM 715 C GLU A 50 -2.120 -1.391 6.721 1.00 0.00 C ATOM 716 O GLU A 50 -1.104 -1.993 6.374 1.00 0.00 O ATOM 717 CB GLU A 50 -4.087 -2.901 7.052 1.00 0.00 C ATOM 718 CG GLU A 50 -4.067 -2.587 8.538 1.00 0.00 C ATOM 719 CD GLU A 50 -4.004 -3.835 9.397 1.00 0.00 C ATOM 720 OE1 GLU A 50 -4.936 -4.661 9.314 1.00 0.00 O ATOM 721 OE2 GLU A 50 -3.021 -3.985 10.153 1.00 0.00 O ATOM 0 H GLU A 50 -2.904 -3.114 4.664 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.144 -0.921 6.219 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -5.116 -3.080 6.741 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.536 -3.825 6.877 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.208 -1.954 8.760 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.959 -2.017 8.797 1.00 0.00 H new ATOM 793 N ILE A 55 -6.805 1.575 7.623 1.00 0.00 N ATOM 794 CA ILE A 55 -7.349 0.988 6.405 1.00 0.00 C ATOM 795 C ILE A 55 -7.839 2.068 5.446 1.00 0.00 C ATOM 796 O ILE A 55 -8.701 2.875 5.791 1.00 0.00 O ATOM 797 CB ILE A 55 -8.511 0.026 6.714 1.00 0.00 C ATOM 798 CG1 ILE A 55 -8.035 -1.109 7.622 1.00 0.00 C ATOM 799 CG2 ILE A 55 -9.096 -0.530 5.424 1.00 0.00 C ATOM 800 CD1 ILE A 55 -9.163 -1.931 8.205 1.00 0.00 C ATOM 0 HA ILE A 55 -6.540 0.428 5.936 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.292 0.579 7.235 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -7.374 -1.765 7.054 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.444 -0.689 8.436 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.916 -1.208 5.659 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -9.468 0.290 4.810 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.323 -1.071 4.878 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.751 -2.717 8.838 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.812 -1.288 8.800 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.740 -2.381 7.397 1.00 0.00 H new ATOM 812 N GLY A 56 -7.283 2.076 4.238 1.00 0.00 N ATOM 813 CA GLY A 56 -7.677 3.059 3.246 1.00 0.00 C ATOM 814 C GLY A 56 -7.312 2.639 1.836 1.00 0.00 C ATOM 815 O GLY A 56 -7.142 1.452 1.559 1.00 0.00 O ATOM 0 H GLY A 56 -6.567 1.419 3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.753 3.220 3.307 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.199 4.012 3.473 1.00 0.00 H new ATOM 819 N VAL A 57 -7.193 3.615 0.942 1.00 0.00 N ATOM 820 CA VAL A 57 -6.847 3.340 -0.448 1.00 0.00 C ATOM 821 C VAL A 57 -5.739 4.269 -0.932 1.00 0.00 C ATOM 822 O VAL A 57 -5.685 5.439 -0.554 1.00 0.00 O ATOM 823 CB VAL A 57 -8.070 3.493 -1.372 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.117 2.438 -1.051 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.656 4.892 -1.251 1.00 0.00 C ATOM 0 H VAL A 57 -7.331 4.603 1.155 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.497 2.309 -0.489 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.746 3.347 -2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.973 2.562 -1.714 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.689 1.446 -1.193 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.440 2.549 -0.016 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.519 4.983 -1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.966 5.069 -0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.903 5.628 -1.535 1.00 0.00 H new ATOM 835 N PHE A 58 -4.855 3.739 -1.772 1.00 0.00 N ATOM 836 CA PHE A 58 -3.747 4.520 -2.308 1.00 0.00 C ATOM 837 C PHE A 58 -3.582 4.273 -3.805 1.00 0.00 C ATOM 838 O PHE A 58 -4.007 3.250 -4.342 1.00 0.00 O ATOM 839 CB PHE A 58 -2.449 4.172 -1.576 1.00 0.00 C ATOM 840 CG PHE A 58 -2.296 2.705 -1.292 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.176 2.056 -0.441 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.273 1.976 -1.875 1.00 0.00 C ATOM 843 CE1 PHE A 58 -3.037 0.706 -0.177 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.129 0.626 -1.615 1.00 0.00 C ATOM 845 CZ PHE A 58 -2.013 -0.010 -0.765 1.00 0.00 C ATOM 0 H PHE A 58 -4.885 2.772 -2.096 1.00 0.00 H new ATOM 0 HA PHE A 58 -3.971 5.576 -2.154 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.602 4.508 -2.174 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.413 4.722 -0.635 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.979 2.611 0.021 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.579 2.468 -2.541 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.729 0.212 0.489 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.326 0.069 -2.076 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.903 -1.065 -0.561 1.00 0.00 H new ATOM 855 N PRO A 59 -2.950 5.233 -4.496 1.00 0.00 N ATOM 856 CA PRO A 59 -2.714 5.144 -5.940 1.00 0.00 C ATOM 857 C PRO A 59 -1.685 4.076 -6.295 1.00 0.00 C ATOM 858 O PRO A 59 -1.384 3.855 -7.468 1.00 0.00 O ATOM 859 CB PRO A 59 -2.186 6.535 -6.300 1.00 0.00 C ATOM 860 CG PRO A 59 -1.587 7.051 -5.037 1.00 0.00 C ATOM 861 CD PRO A 59 -2.417 6.480 -3.921 1.00 0.00 C ATOM 0 HA PRO A 59 -3.616 4.861 -6.483 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.445 6.483 -7.097 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.988 7.184 -6.652 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.545 6.744 -4.945 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.601 8.141 -5.015 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.817 6.288 -3.032 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.216 7.160 -3.626 1.00 0.00 H new ATOM 869 N SER A 60 -1.149 3.415 -5.274 1.00 0.00 N ATOM 870 CA SER A 60 -0.151 2.372 -5.478 1.00 0.00 C ATOM 871 C SER A 60 0.998 2.881 -6.342 1.00 0.00 C ATOM 872 O SER A 60 1.609 2.121 -7.094 1.00 0.00 O ATOM 873 CB SER A 60 -0.791 1.145 -6.131 1.00 0.00 C ATOM 874 OG SER A 60 -1.161 1.416 -7.472 1.00 0.00 O ATOM 0 H SER A 60 -1.389 3.583 -4.297 1.00 0.00 H new ATOM 0 HA SER A 60 0.248 2.090 -4.504 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.092 0.309 -6.105 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.670 0.843 -5.562 1.00 0.00 H new ATOM 0 HG SER A 60 -0.845 2.308 -7.725 1.00 0.00 H new ATOM 880 N VAL A 61 1.288 4.173 -6.228 1.00 0.00 N ATOM 881 CA VAL A 61 2.364 4.786 -6.998 1.00 0.00 C ATOM 882 C VAL A 61 3.368 5.479 -6.083 1.00 0.00 C ATOM 883 O VAL A 61 4.558 5.551 -6.390 1.00 0.00 O ATOM 884 CB VAL A 61 1.818 5.808 -8.012 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.782 5.161 -8.917 1.00 0.00 C ATOM 886 CG2 VAL A 61 1.231 7.012 -7.290 1.00 0.00 C ATOM 0 H VAL A 61 0.793 4.816 -5.610 1.00 0.00 H new ATOM 0 HA VAL A 61 2.864 3.982 -7.539 1.00 0.00 H new ATOM 0 HB VAL A 61 2.643 6.153 -8.635 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.408 5.899 -9.627 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.239 4.334 -9.460 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.045 4.786 -8.314 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.850 7.725 -8.021 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.417 6.687 -6.642 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.005 7.489 -6.689 1.00 0.00 H new ATOM 896 N LEU A 62 2.880 5.989 -4.957 1.00 0.00 N ATOM 897 CA LEU A 62 3.734 6.677 -3.996 1.00 0.00 C ATOM 898 C LEU A 62 4.435 5.680 -3.079 1.00 0.00 C ATOM 899 O LEU A 62 5.022 6.059 -2.065 1.00 0.00 O ATOM 900 CB LEU A 62 2.909 7.660 -3.163 1.00 0.00 C ATOM 901 CG LEU A 62 2.325 8.854 -3.919 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.410 9.664 -3.013 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.439 9.730 -4.474 1.00 0.00 C ATOM 0 H LEU A 62 1.897 5.939 -4.688 1.00 0.00 H new ATOM 0 HA LEU A 62 4.493 7.228 -4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.089 7.113 -2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.537 8.038 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 62 1.735 8.477 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.004 10.509 -3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.593 9.033 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.977 10.031 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.005 10.575 -5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.056 10.098 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.055 9.146 -5.157 1.00 0.00 H new ATOM 915 N VAL A 63 4.372 4.403 -3.443 1.00 0.00 N ATOM 916 CA VAL A 63 5.004 3.352 -2.655 1.00 0.00 C ATOM 917 C VAL A 63 5.963 2.528 -3.507 1.00 0.00 C ATOM 918 O VAL A 63 5.952 2.618 -4.734 1.00 0.00 O ATOM 919 CB VAL A 63 3.955 2.413 -2.029 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.000 3.196 -1.141 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.196 1.664 -3.113 1.00 0.00 C ATOM 0 H VAL A 63 3.890 4.072 -4.278 1.00 0.00 H new ATOM 0 HA VAL A 63 5.562 3.845 -1.859 1.00 0.00 H new ATOM 0 HB VAL A 63 4.472 1.681 -1.409 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.266 2.516 -0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.561 3.681 -0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.487 3.952 -1.736 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.459 1.006 -2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.689 2.378 -3.762 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.895 1.071 -3.703 1.00 0.00 H new ATOM 931 N GLU A 64 6.792 1.725 -2.846 1.00 0.00 N ATOM 932 CA GLU A 64 7.758 0.885 -3.544 1.00 0.00 C ATOM 933 C GLU A 64 7.692 -0.554 -3.041 1.00 0.00 C ATOM 934 O GLU A 64 7.616 -0.798 -1.837 1.00 0.00 O ATOM 935 CB GLU A 64 9.174 1.437 -3.360 1.00 0.00 C ATOM 936 CG GLU A 64 10.263 0.395 -3.552 1.00 0.00 C ATOM 937 CD GLU A 64 11.587 1.005 -3.968 1.00 0.00 C ATOM 938 OE1 GLU A 64 11.580 2.139 -4.490 1.00 0.00 O ATOM 939 OE2 GLU A 64 12.630 0.348 -3.771 1.00 0.00 O ATOM 0 H GLU A 64 6.814 1.639 -1.830 1.00 0.00 H new ATOM 0 HA GLU A 64 7.508 0.892 -4.605 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.333 2.251 -4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.262 1.862 -2.360 1.00 0.00 H new ATOM 0 HG2 GLU A 64 10.398 -0.159 -2.623 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.945 -0.323 -4.308 1.00 0.00 H new ATOM 946 N GLU A 65 7.721 -1.502 -3.972 1.00 0.00 N ATOM 947 CA GLU A 65 7.663 -2.917 -3.622 1.00 0.00 C ATOM 948 C GLU A 65 8.960 -3.367 -2.957 1.00 0.00 C ATOM 949 O GLU A 65 10.054 -3.012 -3.398 1.00 0.00 O ATOM 950 CB GLU A 65 7.397 -3.763 -4.870 1.00 0.00 C ATOM 951 CG GLU A 65 5.988 -3.611 -5.419 1.00 0.00 C ATOM 952 CD GLU A 65 5.867 -2.468 -6.407 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.894 -2.100 -7.017 1.00 0.00 O ATOM 954 OE2 GLU A 65 4.747 -1.941 -6.571 1.00 0.00 O ATOM 0 H GLU A 65 7.784 -1.317 -4.973 1.00 0.00 H new ATOM 0 HA GLU A 65 6.845 -3.057 -2.915 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.112 -3.487 -5.645 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.574 -4.812 -4.632 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.689 -4.540 -5.905 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.296 -3.447 -4.593 1.00 0.00 H new ATOM 961 N LEU A 66 8.831 -4.149 -1.891 1.00 0.00 N ATOM 962 CA LEU A 66 9.992 -4.648 -1.162 1.00 0.00 C ATOM 963 C LEU A 66 10.544 -5.911 -1.816 1.00 0.00 C ATOM 964 O LEU A 66 10.865 -6.885 -1.136 1.00 0.00 O ATOM 965 CB LEU A 66 9.620 -4.935 0.293 1.00 0.00 C ATOM 966 CG LEU A 66 9.338 -3.712 1.168 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.539 -4.110 2.399 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.639 -3.033 1.570 1.00 0.00 C ATOM 0 H LEU A 66 7.934 -4.451 -1.512 1.00 0.00 H new ATOM 0 HA LEU A 66 10.765 -3.880 -1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.737 -5.574 0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.430 -5.504 0.749 1.00 0.00 H new ATOM 0 HG LEU A 66 8.746 -3.003 0.589 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.348 -3.228 3.010 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.591 -4.550 2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.105 -4.838 2.980 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.419 -2.165 2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.257 -3.734 2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.174 -2.713 0.676 1.00 0.00 H new