USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 14 GLN : amide:sc= -0.0306 K(o=-0.031,f=-1.7) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 152:sc= -1.23 (180deg=-2.26!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= -0.0399 (180deg=-0.0399) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 63:sc= -1.63 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 55 LYS NZ :NH3+ -150:sc= -0.152 (180deg=-1.18) USER MOD Single : A 58 SER OG : rot 60:sc= -0.935 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.286 -5.416 -4.321 1.00 0.00 N ATOM 105 CA LEU A 10 -0.199 -4.583 -3.818 1.00 0.00 C ATOM 106 C LEU A 10 1.105 -4.893 -4.545 1.00 0.00 C ATOM 107 O LEU A 10 2.174 -4.926 -3.936 1.00 0.00 O ATOM 108 CB LEU A 10 -0.021 -4.797 -2.314 1.00 0.00 C ATOM 109 CG LEU A 10 -0.889 -3.927 -1.405 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.364 -4.208 -1.646 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.533 -4.159 0.056 1.00 0.00 C ATOM 0 HA LEU A 10 -0.457 -3.540 -4.002 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.229 -5.843 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.025 -4.619 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.695 -2.881 -1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.966 -3.579 -0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.611 -3.989 -2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.574 -5.257 -1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.161 -3.531 0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.697 -5.207 0.308 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.514 -3.906 0.220 1.00 0.00 H new ATOM 123 N TRP A 11 1.010 -5.116 -5.851 1.00 0.00 N ATOM 124 CA TRP A 11 2.183 -5.420 -6.662 1.00 0.00 C ATOM 125 C TRP A 11 2.974 -4.154 -6.972 1.00 0.00 C ATOM 126 O TRP A 11 2.444 -3.047 -6.894 1.00 0.00 O ATOM 127 CB TRP A 11 1.765 -6.107 -7.963 1.00 0.00 C ATOM 128 CG TRP A 11 0.936 -5.234 -8.855 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.268 -3.998 -9.332 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.365 -5.530 -9.375 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.252 -3.508 -10.117 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.761 -4.430 -10.160 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.233 -6.619 -9.255 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -1.986 -4.388 -10.820 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.449 -6.576 -9.910 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.816 -5.468 -10.685 1.00 0.00 C ATOM 0 H TRP A 11 0.133 -5.092 -6.371 1.00 0.00 H new ATOM 0 HA TRP A 11 2.822 -6.095 -6.093 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.658 -6.422 -8.503 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.202 -7.009 -7.725 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.193 -3.482 -9.123 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.252 -2.605 -10.591 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.958 -7.478 -8.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.271 -3.534 -11.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.128 -7.411 -9.823 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.773 -5.466 -11.186 1.00 0.00 H new ATOM 147 N GLU A 12 4.244 -4.326 -7.324 1.00 0.00 N ATOM 148 CA GLU A 12 5.107 -3.195 -7.645 1.00 0.00 C ATOM 149 C GLU A 12 4.523 -2.373 -8.790 1.00 0.00 C ATOM 150 O GLU A 12 4.233 -2.902 -9.863 1.00 0.00 O ATOM 151 CB GLU A 12 6.509 -3.684 -8.016 1.00 0.00 C ATOM 152 CG GLU A 12 7.254 -4.329 -6.860 1.00 0.00 C ATOM 153 CD GLU A 12 8.592 -4.907 -7.279 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.200 -4.368 -8.227 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.031 -5.898 -6.659 1.00 0.00 O ATOM 0 H GLU A 12 4.698 -5.237 -7.394 1.00 0.00 H new ATOM 0 HA GLU A 12 5.174 -2.559 -6.762 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.430 -4.402 -8.832 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.092 -2.841 -8.388 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.412 -3.589 -6.076 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.638 -5.120 -6.432 1.00 0.00 H new ATOM 162 N GLY A 13 4.354 -1.076 -8.554 1.00 0.00 N ATOM 163 CA GLY A 13 3.804 -0.202 -9.574 1.00 0.00 C ATOM 164 C GLY A 13 2.291 -0.140 -9.531 1.00 0.00 C ATOM 165 O GLY A 13 1.635 -0.117 -10.573 1.00 0.00 O ATOM 0 H GLY A 13 4.588 -0.615 -7.675 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.209 0.802 -9.445 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.122 -0.550 -10.557 1.00 0.00 H new ATOM 169 N GLN A 14 1.734 -0.117 -8.325 1.00 0.00 N ATOM 170 CA GLN A 14 0.288 -0.060 -8.152 1.00 0.00 C ATOM 171 C GLN A 14 -0.106 1.086 -7.226 1.00 0.00 C ATOM 172 O GLN A 14 0.290 1.120 -6.061 1.00 0.00 O ATOM 173 CB GLN A 14 -0.232 -1.385 -7.591 1.00 0.00 C ATOM 174 CG GLN A 14 -1.633 -1.292 -7.008 1.00 0.00 C ATOM 175 CD GLN A 14 -2.341 -2.631 -6.973 1.00 0.00 C ATOM 176 OE1 GLN A 14 -1.739 -3.672 -7.239 1.00 0.00 O ATOM 177 NE2 GLN A 14 -3.628 -2.612 -6.645 1.00 0.00 N ATOM 0 H GLN A 14 2.263 -0.137 -7.453 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.162 0.116 -9.129 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.227 -2.133 -8.384 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.452 -1.736 -6.818 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.575 -0.889 -5.997 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.222 -0.589 -7.598 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.087 -1.726 -6.432 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.157 -3.483 -6.606 1.00 0.00 H new ATOM 186 N ASP A 15 -0.886 2.023 -7.753 1.00 0.00 N ATOM 187 CA ASP A 15 -1.334 3.172 -6.974 1.00 0.00 C ATOM 188 C ASP A 15 -2.156 2.724 -5.769 1.00 0.00 C ATOM 189 O ASP A 15 -3.219 2.121 -5.919 1.00 0.00 O ATOM 190 CB ASP A 15 -2.161 4.117 -7.848 1.00 0.00 C ATOM 191 CG ASP A 15 -3.515 3.538 -8.207 1.00 0.00 C ATOM 192 OD1 ASP A 15 -3.556 2.580 -9.007 1.00 0.00 O ATOM 193 OD2 ASP A 15 -4.533 4.043 -7.690 1.00 0.00 O ATOM 0 H ASP A 15 -1.221 2.010 -8.716 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.452 3.702 -6.614 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.301 5.063 -7.324 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.610 4.338 -8.762 1.00 0.00 H new ATOM 198 N VAL A 16 -1.656 3.022 -4.574 1.00 0.00 N ATOM 199 CA VAL A 16 -2.344 2.650 -3.343 1.00 0.00 C ATOM 200 C VAL A 16 -2.404 3.824 -2.372 1.00 0.00 C ATOM 201 O VAL A 16 -1.801 4.872 -2.608 1.00 0.00 O ATOM 202 CB VAL A 16 -1.652 1.460 -2.652 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.395 0.339 -3.647 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.356 1.907 -1.993 1.00 0.00 C ATOM 0 H VAL A 16 -0.777 3.520 -4.432 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.357 2.360 -3.620 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.315 1.078 -1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.906 -0.493 -3.140 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.342 0.001 -4.067 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.753 0.704 -4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.120 1.054 -1.510 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.314 2.316 -2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.572 2.672 -1.247 1.00 0.00 H new ATOM 214 N LEU A 17 -3.134 3.641 -1.277 1.00 0.00 N ATOM 215 CA LEU A 17 -3.273 4.685 -0.267 1.00 0.00 C ATOM 216 C LEU A 17 -2.796 4.192 1.095 1.00 0.00 C ATOM 217 O LEU A 17 -3.432 3.341 1.716 1.00 0.00 O ATOM 218 CB LEU A 17 -4.730 5.142 -0.175 1.00 0.00 C ATOM 219 CG LEU A 17 -5.394 5.538 -1.495 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.813 6.027 -1.253 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.574 6.606 -2.205 1.00 0.00 C ATOM 0 H LEU A 17 -3.639 2.780 -1.066 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.652 5.530 -0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.314 4.340 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.781 5.993 0.504 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.439 4.657 -2.135 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.269 6.304 -2.203 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.397 5.233 -0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.791 6.895 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.061 6.876 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.497 7.488 -1.569 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.576 6.220 -2.413 1.00 0.00 H new ATOM 233 N ALA A 18 -1.673 4.734 1.555 1.00 0.00 N ATOM 234 CA ALA A 18 -1.113 4.352 2.845 1.00 0.00 C ATOM 235 C ALA A 18 -1.570 5.304 3.945 1.00 0.00 C ATOM 236 O ALA A 18 -1.454 6.523 3.812 1.00 0.00 O ATOM 237 CB ALA A 18 0.406 4.317 2.772 1.00 0.00 C ATOM 0 H ALA A 18 -1.133 5.439 1.053 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.477 3.354 3.090 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.810 4.030 3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.718 3.592 2.020 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.780 5.304 2.500 1.00 0.00 H new ATOM 343 N LEU A 25 -6.051 8.241 4.994 1.00 0.00 N ATOM 344 CA LEU A 25 -5.265 7.570 3.965 1.00 0.00 C ATOM 345 C LEU A 25 -4.475 8.580 3.138 1.00 0.00 C ATOM 346 O LEU A 25 -4.981 9.649 2.796 1.00 0.00 O ATOM 347 CB LEU A 25 -6.177 6.750 3.051 1.00 0.00 C ATOM 348 CG LEU A 25 -7.005 5.659 3.733 1.00 0.00 C ATOM 349 CD1 LEU A 25 -7.913 4.971 2.727 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.095 4.647 4.414 1.00 0.00 C ATOM 0 HA LEU A 25 -4.561 6.902 4.460 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.859 7.433 2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.562 6.284 2.281 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.630 6.126 4.495 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.494 4.198 3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.589 5.704 2.286 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.308 4.517 1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.701 3.878 4.894 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.444 4.185 3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.487 5.152 5.165 1.00 0.00 H new ATOM 362 N TYR A 26 -3.233 8.234 2.820 1.00 0.00 N ATOM 363 CA TYR A 26 -2.372 9.110 2.034 1.00 0.00 C ATOM 364 C TYR A 26 -2.008 8.463 0.701 1.00 0.00 C ATOM 365 O TYR A 26 -1.922 7.238 0.595 1.00 0.00 O ATOM 366 CB TYR A 26 -1.101 9.446 2.815 1.00 0.00 C ATOM 367 CG TYR A 26 -1.322 10.441 3.932 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.342 10.261 4.858 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.509 11.560 4.063 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.548 11.167 5.879 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.707 12.471 5.082 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.728 12.271 5.987 1.00 0.00 C ATOM 373 OH TYR A 26 -1.929 13.176 7.005 1.00 0.00 O ATOM 0 H TYR A 26 -2.799 7.353 3.095 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.920 10.030 1.833 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.689 8.528 3.234 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.356 9.845 2.126 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.985 9.397 4.778 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.291 11.720 3.356 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.347 11.012 6.589 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.066 13.335 5.170 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.266 13.895 6.940 1.00 0.00 H new ATOM 383 N LEU A 27 -1.793 9.293 -0.313 1.00 0.00 N ATOM 384 CA LEU A 27 -1.437 8.804 -1.640 1.00 0.00 C ATOM 385 C LEU A 27 -0.030 8.215 -1.644 1.00 0.00 C ATOM 386 O LEU A 27 0.944 8.906 -1.344 1.00 0.00 O ATOM 387 CB LEU A 27 -1.531 9.936 -2.665 1.00 0.00 C ATOM 388 CG LEU A 27 -1.847 9.517 -4.101 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.216 10.729 -4.942 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.665 8.780 -4.714 1.00 0.00 C ATOM 0 H LEU A 27 -1.859 10.308 -0.242 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.141 8.017 -1.911 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.299 10.635 -2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.585 10.478 -2.666 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.701 8.840 -4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.438 10.411 -5.961 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.093 11.215 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.382 11.431 -4.954 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.908 8.489 -5.736 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.208 9.433 -4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.447 7.889 -4.125 1.00 0.00 H new ATOM 402 N GLY A 28 0.070 6.935 -1.988 1.00 0.00 N ATOM 403 CA GLY A 28 1.362 6.276 -2.026 1.00 0.00 C ATOM 404 C GLY A 28 1.479 5.296 -3.176 1.00 0.00 C ATOM 405 O GLY A 28 0.474 4.789 -3.676 1.00 0.00 O ATOM 0 H GLY A 28 -0.721 6.343 -2.241 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.147 7.027 -2.111 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.526 5.749 -1.086 1.00 0.00 H new ATOM 409 N THR A 29 2.710 5.027 -3.601 1.00 0.00 N ATOM 410 CA THR A 29 2.955 4.104 -4.701 1.00 0.00 C ATOM 411 C THR A 29 3.748 2.889 -4.234 1.00 0.00 C ATOM 412 O THR A 29 4.704 3.017 -3.469 1.00 0.00 O ATOM 413 CB THR A 29 3.718 4.790 -5.850 1.00 0.00 C ATOM 414 OG1 THR A 29 2.897 5.795 -6.453 1.00 0.00 O ATOM 415 CG2 THR A 29 4.139 3.774 -6.902 1.00 0.00 C ATOM 0 H THR A 29 3.553 5.436 -3.199 1.00 0.00 H new ATOM 0 HA THR A 29 1.980 3.780 -5.064 1.00 0.00 H new ATOM 0 HB THR A 29 4.613 5.254 -5.436 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.391 6.227 -7.181 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.676 4.281 -7.703 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.788 3.026 -6.446 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.254 3.285 -7.311 1.00 0.00 H new ATOM 423 N ILE A 30 3.345 1.711 -4.698 1.00 0.00 N ATOM 424 CA ILE A 30 4.020 0.473 -4.328 1.00 0.00 C ATOM 425 C ILE A 30 5.419 0.408 -4.932 1.00 0.00 C ATOM 426 O ILE A 30 5.578 0.237 -6.141 1.00 0.00 O ATOM 427 CB ILE A 30 3.219 -0.762 -4.782 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.829 -0.758 -4.143 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.967 -2.038 -4.427 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.848 -1.012 -2.652 1.00 0.00 C ATOM 0 H ILE A 30 2.555 1.588 -5.331 1.00 0.00 H new ATOM 0 HA ILE A 30 4.096 0.467 -3.241 1.00 0.00 H new ATOM 0 HB ILE A 30 3.101 -0.722 -5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.353 0.204 -4.333 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.214 -1.518 -4.625 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.388 -2.902 -4.754 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.937 -2.041 -4.924 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.112 -2.086 -3.348 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.828 -0.995 -2.267 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.294 -1.987 -2.455 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.435 -0.238 -2.158 1.00 0.00 H new ATOM 442 N LYS A 31 6.431 0.543 -4.082 1.00 0.00 N ATOM 443 CA LYS A 31 7.818 0.497 -4.529 1.00 0.00 C ATOM 444 C LYS A 31 8.397 -0.904 -4.361 1.00 0.00 C ATOM 445 O LYS A 31 9.102 -1.406 -5.237 1.00 0.00 O ATOM 446 CB LYS A 31 8.661 1.507 -3.748 1.00 0.00 C ATOM 447 CG LYS A 31 7.984 2.854 -3.566 1.00 0.00 C ATOM 448 CD LYS A 31 7.651 3.495 -4.903 1.00 0.00 C ATOM 449 CE LYS A 31 8.812 4.328 -5.426 1.00 0.00 C ATOM 450 NZ LYS A 31 10.021 3.496 -5.679 1.00 0.00 N ATOM 0 H LYS A 31 6.316 0.685 -3.078 1.00 0.00 H new ATOM 0 HA LYS A 31 7.842 0.756 -5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.894 1.092 -2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.609 1.653 -4.266 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.071 2.728 -2.984 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.636 3.516 -2.996 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.403 2.720 -5.628 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.768 4.126 -4.796 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.515 4.827 -6.348 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.053 5.109 -4.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.591 3.932 -6.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.587 3.432 -4.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.730 2.542 -5.974 1.00 0.00 H new ATOM 464 N LYS A 32 8.095 -1.532 -3.229 1.00 0.00 N ATOM 465 CA LYS A 32 8.583 -2.877 -2.946 1.00 0.00 C ATOM 466 C LYS A 32 7.524 -3.697 -2.216 1.00 0.00 C ATOM 467 O LYS A 32 6.689 -3.151 -1.495 1.00 0.00 O ATOM 468 CB LYS A 32 9.861 -2.811 -2.107 1.00 0.00 C ATOM 469 CG LYS A 32 10.695 -4.079 -2.169 1.00 0.00 C ATOM 470 CD LYS A 32 11.531 -4.259 -0.914 1.00 0.00 C ATOM 471 CE LYS A 32 10.667 -4.247 0.338 1.00 0.00 C ATOM 472 NZ LYS A 32 11.302 -4.996 1.458 1.00 0.00 N ATOM 0 H LYS A 32 7.514 -1.131 -2.493 1.00 0.00 H new ATOM 0 HA LYS A 32 8.804 -3.365 -3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.466 -1.971 -2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.594 -2.612 -1.069 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.040 -4.941 -2.297 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.349 -4.043 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.077 -5.201 -0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.273 -3.463 -0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.488 -3.217 0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.695 -4.686 0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.682 -4.964 2.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.450 -5.985 1.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.218 -4.562 1.691 1.00 0.00 H new ATOM 486 N VAL A 33 7.565 -5.012 -2.407 1.00 0.00 N ATOM 487 CA VAL A 33 6.611 -5.908 -1.765 1.00 0.00 C ATOM 488 C VAL A 33 7.314 -7.123 -1.168 1.00 0.00 C ATOM 489 O VAL A 33 7.877 -7.945 -1.892 1.00 0.00 O ATOM 490 CB VAL A 33 5.536 -6.387 -2.757 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.181 -6.958 -4.011 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.626 -7.415 -2.101 1.00 0.00 C ATOM 0 H VAL A 33 8.249 -5.480 -3.001 1.00 0.00 H new ATOM 0 HA VAL A 33 6.131 -5.341 -0.967 1.00 0.00 H new ATOM 0 HB VAL A 33 4.929 -5.530 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.405 -7.291 -4.700 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.787 -6.189 -4.491 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.814 -7.803 -3.742 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.872 -7.743 -2.817 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.218 -8.272 -1.779 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.136 -6.968 -1.236 1.00 0.00 H new ATOM 502 N ASP A 34 7.277 -7.230 0.155 1.00 0.00 N ATOM 503 CA ASP A 34 7.909 -8.345 0.850 1.00 0.00 C ATOM 504 C ASP A 34 6.860 -9.310 1.395 1.00 0.00 C ATOM 505 O ASP A 34 5.839 -8.890 1.939 1.00 0.00 O ATOM 506 CB ASP A 34 8.788 -7.831 1.991 1.00 0.00 C ATOM 507 CG ASP A 34 9.970 -8.739 2.265 1.00 0.00 C ATOM 508 OD1 ASP A 34 9.747 -9.938 2.537 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.119 -8.252 2.208 1.00 0.00 O ATOM 0 H ASP A 34 6.816 -6.558 0.768 1.00 0.00 H new ATOM 0 HA ASP A 34 8.533 -8.880 0.134 1.00 0.00 H new ATOM 0 HB2 ASP A 34 9.150 -6.833 1.746 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.187 -7.739 2.896 1.00 0.00 H new ATOM 514 N SER A 35 7.119 -10.605 1.244 1.00 0.00 N ATOM 515 CA SER A 35 6.196 -11.629 1.717 1.00 0.00 C ATOM 516 C SER A 35 6.567 -12.089 3.124 1.00 0.00 C ATOM 517 O SER A 35 5.701 -12.455 3.918 1.00 0.00 O ATOM 518 CB SER A 35 6.194 -12.824 0.762 1.00 0.00 C ATOM 519 OG SER A 35 7.505 -13.327 0.571 1.00 0.00 O ATOM 0 H SER A 35 7.961 -10.970 0.798 1.00 0.00 H new ATOM 0 HA SER A 35 5.197 -11.195 1.748 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.554 -13.611 1.161 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.772 -12.526 -0.198 1.00 0.00 H new ATOM 0 HG SER A 35 7.476 -14.091 -0.042 1.00 0.00 H new ATOM 525 N ALA A 36 7.862 -12.065 3.424 1.00 0.00 N ATOM 526 CA ALA A 36 8.349 -12.477 4.735 1.00 0.00 C ATOM 527 C ALA A 36 7.665 -11.690 5.847 1.00 0.00 C ATOM 528 O ALA A 36 6.944 -12.257 6.668 1.00 0.00 O ATOM 529 CB ALA A 36 9.859 -12.304 4.815 1.00 0.00 C ATOM 0 H ALA A 36 8.592 -11.765 2.778 1.00 0.00 H new ATOM 0 HA ALA A 36 8.107 -13.531 4.870 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.209 -12.615 5.799 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.336 -12.916 4.050 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.114 -11.257 4.654 1.00 0.00 H new ATOM 535 N ARG A 37 7.896 -10.381 5.868 1.00 0.00 N ATOM 536 CA ARG A 37 7.303 -9.517 6.881 1.00 0.00 C ATOM 537 C ARG A 37 5.928 -9.025 6.439 1.00 0.00 C ATOM 538 O ARG A 37 5.302 -8.212 7.118 1.00 0.00 O ATOM 539 CB ARG A 37 8.217 -8.323 7.162 1.00 0.00 C ATOM 540 CG ARG A 37 9.310 -8.619 8.177 1.00 0.00 C ATOM 541 CD ARG A 37 10.361 -7.520 8.199 1.00 0.00 C ATOM 542 NE ARG A 37 10.982 -7.383 9.514 1.00 0.00 N ATOM 543 CZ ARG A 37 10.327 -6.986 10.599 1.00 0.00 C ATOM 544 NH1 ARG A 37 9.037 -6.688 10.526 1.00 0.00 N ATOM 545 NH2 ARG A 37 10.961 -6.887 11.760 1.00 0.00 N ATOM 0 H ARG A 37 8.490 -9.896 5.195 1.00 0.00 H new ATOM 0 HA ARG A 37 7.185 -10.099 7.795 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.678 -8.001 6.228 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.613 -7.491 7.523 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.869 -8.723 9.168 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.783 -9.571 7.937 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.129 -7.738 7.456 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.902 -6.573 7.915 1.00 0.00 H new ATOM 0 HE ARG A 37 11.974 -7.604 9.604 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.546 -6.763 9.635 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.536 -6.383 11.361 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.953 -7.116 11.820 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.456 -6.582 12.592 1.00 0.00 H new ATOM 559 N GLU A 38 5.466 -9.523 5.297 1.00 0.00 N ATOM 560 CA GLU A 38 4.166 -9.133 4.764 1.00 0.00 C ATOM 561 C GLU A 38 4.018 -7.614 4.747 1.00 0.00 C ATOM 562 O GLU A 38 3.047 -7.068 5.271 1.00 0.00 O ATOM 563 CB GLU A 38 3.042 -9.756 5.594 1.00 0.00 C ATOM 564 CG GLU A 38 2.808 -11.228 5.294 1.00 0.00 C ATOM 565 CD GLU A 38 2.031 -11.930 6.391 1.00 0.00 C ATOM 566 OE1 GLU A 38 0.783 -11.920 6.333 1.00 0.00 O ATOM 567 OE2 GLU A 38 2.670 -12.489 7.306 1.00 0.00 O ATOM 0 H GLU A 38 5.972 -10.197 4.723 1.00 0.00 H new ATOM 0 HA GLU A 38 4.098 -9.499 3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.277 -9.642 6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.119 -9.205 5.412 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.266 -11.322 4.353 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.769 -11.725 5.159 1.00 0.00 H new ATOM 574 N VAL A 39 4.990 -6.938 4.143 1.00 0.00 N ATOM 575 CA VAL A 39 4.970 -5.482 4.058 1.00 0.00 C ATOM 576 C VAL A 39 5.149 -5.014 2.618 1.00 0.00 C ATOM 577 O VAL A 39 5.275 -5.827 1.701 1.00 0.00 O ATOM 578 CB VAL A 39 6.071 -4.853 4.931 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.229 -5.627 6.231 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.387 -4.798 4.171 1.00 0.00 C ATOM 0 H VAL A 39 5.801 -7.375 3.705 1.00 0.00 H new ATOM 0 HA VAL A 39 3.997 -5.157 4.425 1.00 0.00 H new ATOM 0 HB VAL A 39 5.777 -3.833 5.177 1.00 0.00 H new ATOM 0 HG11 VAL A 39 7.012 -5.168 6.835 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.288 -5.609 6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.500 -6.659 6.009 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.154 -4.351 4.803 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.689 -5.808 3.893 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.262 -4.196 3.271 1.00 0.00 H new ATOM 590 N CYS A 40 5.159 -3.699 2.426 1.00 0.00 N ATOM 591 CA CYS A 40 5.323 -3.122 1.097 1.00 0.00 C ATOM 592 C CYS A 40 5.911 -1.717 1.183 1.00 0.00 C ATOM 593 O CYS A 40 5.312 -0.816 1.772 1.00 0.00 O ATOM 594 CB CYS A 40 3.980 -3.081 0.367 1.00 0.00 C ATOM 595 SG CYS A 40 3.309 -4.712 -0.036 1.00 0.00 S ATOM 0 H CYS A 40 5.055 -3.013 3.174 1.00 0.00 H new ATOM 0 HA CYS A 40 6.014 -3.752 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.259 -2.546 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.096 -2.510 -0.554 1.00 0.00 H new ATOM 0 HG CYS A 40 3.065 -5.364 1.062 1.00 0.00 H new ATOM 601 N LEU A 41 7.088 -1.537 0.594 1.00 0.00 N ATOM 602 CA LEU A 41 7.759 -0.242 0.605 1.00 0.00 C ATOM 603 C LEU A 41 7.058 0.743 -0.325 1.00 0.00 C ATOM 604 O LEU A 41 7.094 0.592 -1.546 1.00 0.00 O ATOM 605 CB LEU A 41 9.223 -0.400 0.190 1.00 0.00 C ATOM 606 CG LEU A 41 10.107 0.835 0.362 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.689 0.884 1.766 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.218 0.846 -0.678 1.00 0.00 C ATOM 0 H LEU A 41 7.597 -2.272 0.103 1.00 0.00 H new ATOM 0 HA LEU A 41 7.716 0.153 1.620 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.657 -1.216 0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.252 -0.700 -0.858 1.00 0.00 H new ATOM 0 HG LEU A 41 9.490 1.722 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.315 1.770 1.869 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.879 0.925 2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.290 -0.008 1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.837 1.733 -0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.832 -0.047 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.781 0.860 -1.677 1.00 0.00 H new ATOM 620 N VAL A 42 6.423 1.752 0.261 1.00 0.00 N ATOM 621 CA VAL A 42 5.716 2.764 -0.515 1.00 0.00 C ATOM 622 C VAL A 42 6.398 4.123 -0.398 1.00 0.00 C ATOM 623 O VAL A 42 6.856 4.507 0.678 1.00 0.00 O ATOM 624 CB VAL A 42 4.250 2.897 -0.062 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.530 3.953 -0.886 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.539 1.556 -0.160 1.00 0.00 C ATOM 0 H VAL A 42 6.383 1.891 1.271 1.00 0.00 H new ATOM 0 HA VAL A 42 5.739 2.438 -1.555 1.00 0.00 H new ATOM 0 HB VAL A 42 4.237 3.214 0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.496 4.033 -0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.027 4.915 -0.760 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.550 3.670 -1.938 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.504 1.668 0.164 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.560 1.208 -1.193 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.042 0.830 0.478 1.00 0.00 H new ATOM 636 N GLN A 43 6.461 4.845 -1.511 1.00 0.00 N ATOM 637 CA GLN A 43 7.088 6.162 -1.532 1.00 0.00 C ATOM 638 C GLN A 43 6.040 7.265 -1.425 1.00 0.00 C ATOM 639 O GLN A 43 4.939 7.144 -1.962 1.00 0.00 O ATOM 640 CB GLN A 43 7.905 6.341 -2.813 1.00 0.00 C ATOM 641 CG GLN A 43 8.315 7.780 -3.078 1.00 0.00 C ATOM 642 CD GLN A 43 8.842 7.988 -4.484 1.00 0.00 C ATOM 643 OE1 GLN A 43 9.924 7.514 -4.830 1.00 0.00 O ATOM 644 NE2 GLN A 43 8.077 8.701 -5.303 1.00 0.00 N ATOM 0 H GLN A 43 6.086 4.541 -2.410 1.00 0.00 H new ATOM 0 HA GLN A 43 7.754 6.234 -0.672 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.800 5.722 -2.752 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.323 5.976 -3.659 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.458 8.434 -2.915 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.081 8.074 -2.360 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.187 9.075 -4.973 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.379 8.875 -6.262 1.00 0.00 H new ATOM 653 N PHE A 44 6.391 8.341 -0.728 1.00 0.00 N ATOM 654 CA PHE A 44 5.480 9.466 -0.549 1.00 0.00 C ATOM 655 C PHE A 44 5.895 10.646 -1.423 1.00 0.00 C ATOM 656 O PHE A 44 7.034 10.720 -1.883 1.00 0.00 O ATOM 657 CB PHE A 44 5.445 9.892 0.920 1.00 0.00 C ATOM 658 CG PHE A 44 5.045 8.787 1.855 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.975 7.960 1.554 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.739 8.576 3.036 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.605 6.943 2.413 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.373 7.560 3.899 1.00 0.00 C ATOM 663 CZ PHE A 44 4.305 6.742 3.587 1.00 0.00 C ATOM 0 H PHE A 44 7.299 8.458 -0.278 1.00 0.00 H new ATOM 0 HA PHE A 44 4.483 9.146 -0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.430 10.261 1.207 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.748 10.723 1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.424 8.112 0.638 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.575 9.213 3.285 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.769 6.305 2.167 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.922 7.406 4.816 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.018 5.947 4.259 1.00 0.00 H new ATOM 673 N GLU A 45 4.962 11.566 -1.647 1.00 0.00 N ATOM 674 CA GLU A 45 5.230 12.741 -2.467 1.00 0.00 C ATOM 675 C GLU A 45 6.460 13.489 -1.960 1.00 0.00 C ATOM 676 O GLU A 45 7.053 14.292 -2.681 1.00 0.00 O ATOM 677 CB GLU A 45 4.018 13.675 -2.472 1.00 0.00 C ATOM 678 CG GLU A 45 2.757 13.033 -3.025 1.00 0.00 C ATOM 679 CD GLU A 45 2.860 12.729 -4.507 1.00 0.00 C ATOM 680 OE1 GLU A 45 3.066 13.676 -5.295 1.00 0.00 O ATOM 681 OE2 GLU A 45 2.734 11.543 -4.879 1.00 0.00 O ATOM 0 H GLU A 45 4.014 11.520 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 45 5.424 12.405 -3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.827 14.014 -1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.254 14.560 -3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.555 12.110 -2.482 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.910 13.697 -2.852 1.00 0.00 H new ATOM 688 N ASP A 46 6.837 13.219 -0.715 1.00 0.00 N ATOM 689 CA ASP A 46 7.996 13.865 -0.110 1.00 0.00 C ATOM 690 C ASP A 46 9.231 12.977 -0.217 1.00 0.00 C ATOM 691 O ASP A 46 9.976 12.813 0.749 1.00 0.00 O ATOM 692 CB ASP A 46 7.715 14.195 1.357 1.00 0.00 C ATOM 693 CG ASP A 46 8.698 15.202 1.922 1.00 0.00 C ATOM 694 OD1 ASP A 46 8.910 16.250 1.278 1.00 0.00 O ATOM 695 OD2 ASP A 46 9.256 14.941 3.009 1.00 0.00 O ATOM 0 H ASP A 46 6.357 12.557 -0.105 1.00 0.00 H new ATOM 0 HA ASP A 46 8.189 14.791 -0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.703 14.588 1.451 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.758 13.279 1.947 1.00 0.00 H new ATOM 700 N ASP A 47 9.441 12.404 -1.398 1.00 0.00 N ATOM 701 CA ASP A 47 10.585 11.531 -1.632 1.00 0.00 C ATOM 702 C ASP A 47 10.871 10.669 -0.406 1.00 0.00 C ATOM 703 O ASP A 47 12.009 10.261 -0.173 1.00 0.00 O ATOM 704 CB ASP A 47 11.821 12.360 -1.987 1.00 0.00 C ATOM 705 CG ASP A 47 11.537 13.393 -3.059 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.399 13.004 -4.237 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.452 14.592 -2.719 1.00 0.00 O ATOM 0 H ASP A 47 8.833 12.529 -2.208 1.00 0.00 H new ATOM 0 HA ASP A 47 10.345 10.874 -2.468 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.188 12.862 -1.091 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.615 11.695 -2.328 1.00 0.00 H new ATOM 712 N SER A 48 9.830 10.397 0.375 1.00 0.00 N ATOM 713 CA SER A 48 9.970 9.587 1.579 1.00 0.00 C ATOM 714 C SER A 48 9.567 8.140 1.311 1.00 0.00 C ATOM 715 O SER A 48 8.381 7.820 1.233 1.00 0.00 O ATOM 716 CB SER A 48 9.116 10.165 2.710 1.00 0.00 C ATOM 717 OG SER A 48 9.221 9.377 3.882 1.00 0.00 O ATOM 0 H SER A 48 8.881 10.726 0.195 1.00 0.00 H new ATOM 0 HA SER A 48 11.018 9.604 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.434 11.185 2.925 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.074 10.215 2.394 1.00 0.00 H new ATOM 0 HG SER A 48 8.667 9.768 4.590 1.00 0.00 H new ATOM 723 N GLN A 49 10.563 7.271 1.172 1.00 0.00 N ATOM 724 CA GLN A 49 10.313 5.858 0.911 1.00 0.00 C ATOM 725 C GLN A 49 10.594 5.018 2.153 1.00 0.00 C ATOM 726 O GLN A 49 11.726 4.964 2.635 1.00 0.00 O ATOM 727 CB GLN A 49 11.175 5.372 -0.255 1.00 0.00 C ATOM 728 CG GLN A 49 11.416 6.433 -1.317 1.00 0.00 C ATOM 729 CD GLN A 49 12.531 6.058 -2.273 1.00 0.00 C ATOM 730 OE1 GLN A 49 13.087 4.962 -2.198 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.863 6.968 -3.181 1.00 0.00 N ATOM 0 H GLN A 49 11.550 7.520 1.236 1.00 0.00 H new ATOM 0 HA GLN A 49 9.262 5.743 0.647 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.136 5.032 0.131 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.694 4.510 -0.717 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.497 6.592 -1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.661 7.378 -0.832 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.376 7.864 -3.207 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.605 6.771 -3.852 1.00 0.00 H new ATOM 740 N PHE A 50 9.558 4.364 2.666 1.00 0.00 N ATOM 741 CA PHE A 50 9.693 3.527 3.852 1.00 0.00 C ATOM 742 C PHE A 50 8.930 2.217 3.684 1.00 0.00 C ATOM 743 O PHE A 50 8.276 1.992 2.664 1.00 0.00 O ATOM 744 CB PHE A 50 9.185 4.272 5.089 1.00 0.00 C ATOM 745 CG PHE A 50 9.777 3.772 6.375 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.142 3.849 6.600 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.970 3.226 7.360 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.690 3.390 7.783 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.512 2.766 8.545 1.00 0.00 C ATOM 750 CZ PHE A 50 10.874 2.848 8.757 1.00 0.00 C ATOM 0 H PHE A 50 8.615 4.397 2.279 1.00 0.00 H new ATOM 0 HA PHE A 50 10.750 3.296 3.984 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.411 5.333 4.983 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.100 4.181 5.138 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.785 4.272 5.843 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.904 3.159 7.200 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.756 3.455 7.946 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.871 2.343 9.304 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.300 2.489 9.682 1.00 0.00 H new ATOM 760 N LEU A 51 9.017 1.354 4.691 1.00 0.00 N ATOM 761 CA LEU A 51 8.335 0.065 4.655 1.00 0.00 C ATOM 762 C LEU A 51 6.948 0.166 5.281 1.00 0.00 C ATOM 763 O LEU A 51 6.812 0.416 6.479 1.00 0.00 O ATOM 764 CB LEU A 51 9.163 -0.992 5.388 1.00 0.00 C ATOM 765 CG LEU A 51 10.330 -1.593 4.605 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.229 -2.404 5.525 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.817 -2.455 3.461 1.00 0.00 C ATOM 0 H LEU A 51 9.553 1.524 5.542 1.00 0.00 H new ATOM 0 HA LEU A 51 8.222 -0.230 3.612 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.556 -0.547 6.302 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.498 -1.802 5.688 1.00 0.00 H new ATOM 0 HG LEU A 51 10.918 -0.778 4.183 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.054 -2.824 4.950 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.625 -1.758 6.309 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.653 -3.212 5.977 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.662 -2.875 2.915 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.205 -3.264 3.861 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.216 -1.845 2.787 1.00 0.00 H new ATOM 779 N VAL A 52 5.919 -0.033 4.463 1.00 0.00 N ATOM 780 CA VAL A 52 4.542 0.032 4.937 1.00 0.00 C ATOM 781 C VAL A 52 3.890 -1.346 4.920 1.00 0.00 C ATOM 782 O VAL A 52 3.782 -1.982 3.871 1.00 0.00 O ATOM 783 CB VAL A 52 3.699 0.996 4.081 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.405 1.353 4.797 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.497 2.248 3.749 1.00 0.00 C ATOM 0 H VAL A 52 6.013 -0.241 3.469 1.00 0.00 H new ATOM 0 HA VAL A 52 4.577 0.403 5.961 1.00 0.00 H new ATOM 0 HB VAL A 52 3.443 0.497 3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.822 2.035 4.177 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.828 0.446 4.980 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.636 1.834 5.747 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.887 2.919 3.144 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.784 2.752 4.672 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.393 1.972 3.193 1.00 0.00 H new ATOM 795 N LEU A 53 3.456 -1.803 6.090 1.00 0.00 N ATOM 796 CA LEU A 53 2.812 -3.107 6.211 1.00 0.00 C ATOM 797 C LEU A 53 1.733 -3.282 5.148 1.00 0.00 C ATOM 798 O LEU A 53 1.357 -2.328 4.467 1.00 0.00 O ATOM 799 CB LEU A 53 2.203 -3.269 7.604 1.00 0.00 C ATOM 800 CG LEU A 53 3.135 -2.984 8.782 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.349 -2.922 10.083 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.227 -4.041 8.867 1.00 0.00 C ATOM 0 H LEU A 53 3.538 -1.290 6.968 1.00 0.00 H new ATOM 0 HA LEU A 53 3.571 -3.875 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.341 -2.607 7.681 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.831 -4.289 7.700 1.00 0.00 H new ATOM 0 HG LEU A 53 3.607 -2.015 8.620 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.029 -2.718 10.910 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.605 -2.128 10.021 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.848 -3.876 10.252 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.881 -3.822 9.711 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.773 -5.023 9.005 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.810 -4.037 7.946 1.00 0.00 H new ATOM 814 N TRP A 54 1.238 -4.507 5.012 1.00 0.00 N ATOM 815 CA TRP A 54 0.199 -4.807 4.033 1.00 0.00 C ATOM 816 C TRP A 54 -1.144 -4.234 4.471 1.00 0.00 C ATOM 817 O TRP A 54 -1.882 -3.668 3.664 1.00 0.00 O ATOM 818 CB TRP A 54 0.081 -6.319 3.831 1.00 0.00 C ATOM 819 CG TRP A 54 1.159 -6.887 2.958 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.263 -6.234 2.488 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.234 -8.223 2.449 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.019 -7.084 1.717 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.410 -8.310 1.678 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.423 -9.355 2.570 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.792 -9.484 1.033 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.803 -10.518 1.929 1.00 0.00 C ATOM 827 CH2 TRP A 54 1.979 -10.576 1.169 1.00 0.00 C ATOM 0 H TRP A 54 1.539 -5.308 5.567 1.00 0.00 H new ATOM 0 HA TRP A 54 0.480 -4.342 3.088 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.113 -6.812 4.803 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.890 -6.545 3.391 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.506 -5.202 2.692 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.892 -6.841 1.249 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.485 -9.321 3.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.698 -9.531 0.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.183 -11.398 2.015 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.249 -11.501 0.681 1.00 0.00 H new ATOM 838 N LYS A 55 -1.456 -4.384 5.754 1.00 0.00 N ATOM 839 CA LYS A 55 -2.711 -3.880 6.300 1.00 0.00 C ATOM 840 C LYS A 55 -2.764 -2.358 6.225 1.00 0.00 C ATOM 841 O LYS A 55 -3.686 -1.788 5.641 1.00 0.00 O ATOM 842 CB LYS A 55 -2.878 -4.336 7.751 1.00 0.00 C ATOM 843 CG LYS A 55 -1.727 -3.927 8.654 1.00 0.00 C ATOM 844 CD LYS A 55 -1.688 -4.763 9.922 1.00 0.00 C ATOM 845 CE LYS A 55 -0.893 -6.044 9.721 1.00 0.00 C ATOM 846 NZ LYS A 55 -1.754 -7.163 9.248 1.00 0.00 N ATOM 0 H LYS A 55 -0.857 -4.851 6.435 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.528 -4.284 5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.805 -3.923 8.148 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.978 -5.421 7.773 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.785 -4.036 8.116 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.825 -2.873 8.915 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.244 -4.181 10.729 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.705 -5.009 10.228 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.097 -5.868 8.998 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.415 -6.325 10.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.368 -8.066 9.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.719 -7.038 9.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.777 -7.168 8.208 1.00 0.00 H new ATOM 860 N ASP A 56 -1.771 -1.706 6.818 1.00 0.00 N ATOM 861 CA ASP A 56 -1.704 -0.249 6.816 1.00 0.00 C ATOM 862 C ASP A 56 -2.088 0.311 5.449 1.00 0.00 C ATOM 863 O ASP A 56 -2.716 1.366 5.354 1.00 0.00 O ATOM 864 CB ASP A 56 -0.298 0.219 7.195 1.00 0.00 C ATOM 865 CG ASP A 56 0.129 -0.280 8.562 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.173 -1.447 8.889 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.765 0.497 9.304 1.00 0.00 O ATOM 0 H ASP A 56 -1.001 -2.163 7.306 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.414 0.123 7.554 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.412 -0.130 6.446 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.265 1.308 7.182 1.00 0.00 H new ATOM 872 N ILE A 57 -1.706 -0.402 4.395 1.00 0.00 N ATOM 873 CA ILE A 57 -2.011 0.024 3.035 1.00 0.00 C ATOM 874 C ILE A 57 -3.490 -0.167 2.717 1.00 0.00 C ATOM 875 O ILE A 57 -4.129 -1.093 3.219 1.00 0.00 O ATOM 876 CB ILE A 57 -1.171 -0.751 2.001 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.317 -0.453 2.195 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.609 -0.394 0.589 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.219 -1.600 1.797 1.00 0.00 C ATOM 0 H ILE A 57 -1.185 -1.277 4.457 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.763 1.084 2.973 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.331 -1.819 2.151 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.582 0.427 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.497 -0.206 3.241 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.007 -0.949 -0.130 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.660 -0.652 0.458 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.475 0.675 0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.259 -1.319 1.961 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.981 -2.476 2.400 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.068 -1.833 0.743 1.00 0.00 H new ATOM 891 N SER A 58 -4.028 0.713 1.880 1.00 0.00 N ATOM 892 CA SER A 58 -5.433 0.643 1.496 1.00 0.00 C ATOM 893 C SER A 58 -5.583 0.646 -0.022 1.00 0.00 C ATOM 894 O SER A 58 -4.850 1.324 -0.742 1.00 0.00 O ATOM 895 CB SER A 58 -6.208 1.817 2.098 1.00 0.00 C ATOM 896 OG SER A 58 -7.583 1.506 2.233 1.00 0.00 O ATOM 0 H SER A 58 -3.512 1.483 1.454 1.00 0.00 H new ATOM 0 HA SER A 58 -5.843 -0.290 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.792 2.069 3.073 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.092 2.696 1.465 1.00 0.00 H new ATOM 0 HG SER A 58 -7.686 0.728 2.819 1.00 0.00 H new ATOM 902 N PRO A 59 -6.556 -0.130 -0.522 1.00 0.00 N ATOM 903 CA PRO A 59 -6.826 -0.235 -1.959 1.00 0.00 C ATOM 904 C PRO A 59 -7.420 1.047 -2.532 1.00 0.00 C ATOM 905 O PRO A 59 -8.613 1.309 -2.385 1.00 0.00 O ATOM 906 CB PRO A 59 -7.839 -1.379 -2.047 1.00 0.00 C ATOM 907 CG PRO A 59 -8.510 -1.394 -0.717 1.00 0.00 C ATOM 908 CD PRO A 59 -7.468 -0.965 0.278 1.00 0.00 C ATOM 0 HA PRO A 59 -5.916 -0.408 -2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.556 -1.212 -2.850 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.346 -2.329 -2.253 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.364 -0.717 -0.703 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.888 -2.389 -0.482 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.907 -0.404 1.103 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.952 -1.821 0.713 1.00 0.00 H new