USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 494 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 6 TYR OH : rot 0:sc= 0.212 USER MOD Set 1.2: A 44 TYR OH : rot -101:sc= -0.524! USER MOD Single : A 4 THR OG1 : rot -2:sc= 0.59 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 14 CYS SG : rot 160:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.215 K(o=-0.21,f=-2!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.028 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 6.588 -1.671 -1.558 1.00 0.00 N ATOM 29 CA LEU A 3 5.651 -0.641 -1.142 1.00 0.00 C ATOM 30 C LEU A 3 5.379 -0.781 0.357 1.00 0.00 C ATOM 31 O LEU A 3 5.960 -1.638 1.020 1.00 0.00 O ATOM 32 CB LEU A 3 4.388 -0.686 -2.004 1.00 0.00 C ATOM 33 CG LEU A 3 4.583 -0.411 -3.496 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.560 -1.181 -4.334 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.549 1.090 -3.787 1.00 0.00 C ATOM 0 HA LEU A 3 6.079 0.349 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.931 -1.670 -1.893 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.678 0.041 -1.611 1.00 0.00 H new ATOM 0 HG LEU A 3 5.571 -0.771 -3.783 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.721 -0.968 -5.391 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.676 -2.250 -4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.553 -0.874 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.690 1.257 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.586 1.498 -3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.347 1.586 -3.234 1.00 0.00 H new ATOM 47 N THR A 4 4.494 0.075 0.847 1.00 0.00 N ATOM 48 CA THR A 4 4.137 0.057 2.256 1.00 0.00 C ATOM 49 C THR A 4 2.740 0.647 2.459 1.00 0.00 C ATOM 50 O THR A 4 2.501 1.810 2.138 1.00 0.00 O ATOM 51 CB THR A 4 5.229 0.799 3.029 1.00 0.00 C ATOM 52 OG1 THR A 4 6.342 -0.090 2.997 1.00 0.00 O ATOM 53 CG2 THR A 4 4.903 0.934 4.518 1.00 0.00 C ATOM 0 H THR A 4 4.014 0.785 0.294 1.00 0.00 H new ATOM 0 HA THR A 4 4.084 -0.962 2.638 1.00 0.00 H new ATOM 0 HB THR A 4 5.370 1.790 2.597 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.088 -0.916 2.535 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.710 1.468 5.020 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.972 1.488 4.638 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.795 -0.057 4.958 1.00 0.00 H new ATOM 61 N LEU A 5 1.854 -0.181 2.992 1.00 0.00 N ATOM 62 CA LEU A 5 0.488 0.244 3.243 1.00 0.00 C ATOM 63 C LEU A 5 0.205 0.178 4.745 1.00 0.00 C ATOM 64 O LEU A 5 -0.018 -0.901 5.292 1.00 0.00 O ATOM 65 CB LEU A 5 -0.491 -0.573 2.397 1.00 0.00 C ATOM 66 CG LEU A 5 -1.943 -0.590 2.879 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.702 0.640 2.378 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.638 -1.893 2.481 1.00 0.00 C ATOM 0 H LEU A 5 2.056 -1.145 3.257 1.00 0.00 H new ATOM 0 HA LEU A 5 0.350 1.281 2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.472 -0.185 1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.132 -1.601 2.353 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.941 -0.546 3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.731 0.603 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.220 1.543 2.753 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.696 0.652 1.288 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.669 -1.879 2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.629 -1.993 1.396 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.112 -2.737 2.927 1.00 0.00 H new ATOM 80 N TYR A 6 0.223 1.346 5.370 1.00 0.00 N ATOM 81 CA TYR A 6 -0.029 1.435 6.798 1.00 0.00 C ATOM 82 C TYR A 6 -1.454 0.988 7.132 1.00 0.00 C ATOM 83 O TYR A 6 -2.405 1.376 6.455 1.00 0.00 O ATOM 84 CB TYR A 6 0.128 2.912 7.163 1.00 0.00 C ATOM 85 CG TYR A 6 1.557 3.440 7.020 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.571 2.903 7.787 1.00 0.00 C ATOM 87 CD2 TYR A 6 1.833 4.452 6.124 1.00 0.00 C ATOM 88 CE1 TYR A 6 3.916 3.399 7.652 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.178 4.949 5.989 1.00 0.00 C ATOM 90 CZ TYR A 6 4.153 4.397 6.760 1.00 0.00 C ATOM 91 OH TYR A 6 5.423 4.866 6.633 1.00 0.00 O ATOM 0 H TYR A 6 0.408 2.239 4.913 1.00 0.00 H new ATOM 0 HA TYR A 6 0.658 0.793 7.350 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.532 3.504 6.530 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.201 3.058 8.192 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.356 2.111 8.489 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.040 4.872 5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.719 2.987 8.246 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.407 5.741 5.292 1.00 0.00 H new ATOM 0 HH TYR A 6 6.014 4.381 7.246 1.00 0.00 H new ATOM 101 N GLN A 7 -1.557 0.180 8.177 1.00 0.00 N ATOM 102 CA GLN A 7 -2.849 -0.324 8.609 1.00 0.00 C ATOM 103 C GLN A 7 -2.903 -0.407 10.136 1.00 0.00 C ATOM 104 O GLN A 7 -1.881 -0.263 10.805 1.00 0.00 O ATOM 105 CB GLN A 7 -3.148 -1.684 7.975 1.00 0.00 C ATOM 106 CG GLN A 7 -2.178 -2.752 8.486 1.00 0.00 C ATOM 107 CD GLN A 7 -2.347 -4.060 7.712 1.00 0.00 C ATOM 108 OE1 GLN A 7 -1.582 -4.386 6.818 1.00 0.00 O ATOM 109 NE2 GLN A 7 -3.387 -4.790 8.103 1.00 0.00 N ATOM 0 H GLN A 7 -0.766 -0.138 8.737 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.618 0.372 8.275 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.172 -1.979 8.204 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.073 -1.608 6.890 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.153 -2.395 8.385 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.352 -2.928 9.548 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.988 -4.459 8.858 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.584 -5.681 7.648 1.00 0.00 H new ATOM 118 N ARG A 8 -4.105 -0.638 10.642 1.00 0.00 N ATOM 119 CA ARG A 8 -4.305 -0.742 12.078 1.00 0.00 C ATOM 120 C ARG A 8 -5.423 -1.740 12.387 1.00 0.00 C ATOM 121 O ARG A 8 -6.581 -1.506 12.043 1.00 0.00 O ATOM 122 CB ARG A 8 -4.662 0.617 12.684 1.00 0.00 C ATOM 123 CG ARG A 8 -5.974 1.148 12.105 1.00 0.00 C ATOM 124 CD ARG A 8 -7.090 1.112 13.152 1.00 0.00 C ATOM 125 NE ARG A 8 -8.313 0.519 12.567 1.00 0.00 N ATOM 126 CZ ARG A 8 -9.293 -0.044 13.287 1.00 0.00 C ATOM 127 NH1 ARG A 8 -9.199 -0.095 14.623 1.00 0.00 N ATOM 128 NH2 ARG A 8 -10.367 -0.557 12.671 1.00 0.00 N ATOM 0 H ARG A 8 -4.950 -0.756 10.084 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.371 -1.090 12.519 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.749 0.525 13.767 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.860 1.328 12.488 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.833 2.170 11.753 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.262 0.550 11.240 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.771 0.529 14.016 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.299 2.121 13.508 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.417 0.540 11.552 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.381 0.295 15.092 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.945 -0.524 15.171 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.438 -0.519 11.654 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.113 -0.986 13.219 1.00 0.00 H new ATOM 194 N LEU A 13 -11.591 -0.822 5.963 1.00 0.00 N ATOM 195 CA LEU A 13 -11.276 0.036 4.834 1.00 0.00 C ATOM 196 C LEU A 13 -9.988 -0.455 4.170 1.00 0.00 C ATOM 197 O LEU A 13 -9.896 -0.501 2.944 1.00 0.00 O ATOM 198 CB LEU A 13 -11.223 1.501 5.273 1.00 0.00 C ATOM 199 CG LEU A 13 -11.315 2.540 4.153 1.00 0.00 C ATOM 200 CD1 LEU A 13 -12.420 3.558 4.440 1.00 0.00 C ATOM 201 CD2 LEU A 13 -9.962 3.214 3.918 1.00 0.00 C ATOM 0 HA LEU A 13 -12.063 -0.019 4.082 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.038 1.679 5.975 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.292 1.663 5.817 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.583 2.025 3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.464 4.285 3.629 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.378 3.043 4.519 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.207 4.072 5.377 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.055 3.948 3.117 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.641 3.713 4.832 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.225 2.462 3.637 1.00 0.00 H new ATOM 213 N CYS A 14 -9.026 -0.808 5.009 1.00 0.00 N ATOM 214 CA CYS A 14 -7.747 -1.294 4.519 1.00 0.00 C ATOM 215 C CYS A 14 -8.012 -2.426 3.524 1.00 0.00 C ATOM 216 O CYS A 14 -7.374 -2.498 2.475 1.00 0.00 O ATOM 217 CB CYS A 14 -6.835 -1.741 5.663 1.00 0.00 C ATOM 218 SG CYS A 14 -6.290 -0.289 6.633 1.00 0.00 S ATOM 0 H CYS A 14 -9.106 -0.767 6.025 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.217 -0.486 4.015 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.364 -2.442 6.308 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.968 -2.268 5.264 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.891 -0.677 7.808 1.00 0.00 H new ATOM 224 N ASP A 15 -8.955 -3.282 3.889 1.00 0.00 N ATOM 225 CA ASP A 15 -9.312 -4.407 3.042 1.00 0.00 C ATOM 226 C ASP A 15 -9.609 -3.902 1.628 1.00 0.00 C ATOM 227 O ASP A 15 -9.096 -4.445 0.651 1.00 0.00 O ATOM 228 CB ASP A 15 -10.565 -5.114 3.564 1.00 0.00 C ATOM 229 CG ASP A 15 -10.382 -6.597 3.891 1.00 0.00 C ATOM 230 OD1 ASP A 15 -9.432 -7.188 3.332 1.00 0.00 O ATOM 231 OD2 ASP A 15 -11.195 -7.107 4.691 1.00 0.00 O ATOM 0 H ASP A 15 -9.483 -3.219 4.760 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.476 -5.107 3.042 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.907 -4.599 4.462 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.355 -5.016 2.820 1.00 0.00 H new ATOM 236 N GLN A 16 -10.436 -2.869 1.565 1.00 0.00 N ATOM 237 CA GLN A 16 -10.807 -2.284 0.288 1.00 0.00 C ATOM 238 C GLN A 16 -9.572 -1.716 -0.415 1.00 0.00 C ATOM 239 O GLN A 16 -9.513 -1.680 -1.643 1.00 0.00 O ATOM 240 CB GLN A 16 -11.879 -1.208 0.468 1.00 0.00 C ATOM 241 CG GLN A 16 -13.281 -1.800 0.320 1.00 0.00 C ATOM 242 CD GLN A 16 -14.311 -0.707 0.028 1.00 0.00 C ATOM 243 OE1 GLN A 16 -14.411 -0.190 -1.073 1.00 0.00 O ATOM 244 NE2 GLN A 16 -15.068 -0.384 1.072 1.00 0.00 N ATOM 0 H GLN A 16 -10.860 -2.422 2.378 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.229 -3.069 -0.340 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.776 -0.749 1.451 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.734 -0.419 -0.269 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -13.286 -2.534 -0.486 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.555 -2.328 1.234 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -14.932 -0.856 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -15.785 0.336 0.979 1.00 0.00 H new ATOM 253 N ALA A 17 -8.615 -1.285 0.395 1.00 0.00 N ATOM 254 CA ALA A 17 -7.385 -0.720 -0.133 1.00 0.00 C ATOM 255 C ALA A 17 -6.534 -1.839 -0.738 1.00 0.00 C ATOM 256 O ALA A 17 -5.998 -1.692 -1.835 1.00 0.00 O ATOM 257 CB ALA A 17 -6.652 0.035 0.977 1.00 0.00 C ATOM 0 H ALA A 17 -8.667 -1.316 1.413 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.601 -0.004 -0.926 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.729 0.459 0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.288 0.837 1.353 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.416 -0.652 1.790 1.00 0.00 H new ATOM 263 N VAL A 18 -6.436 -2.932 0.005 1.00 0.00 N ATOM 264 CA VAL A 18 -5.659 -4.075 -0.444 1.00 0.00 C ATOM 265 C VAL A 18 -6.252 -4.608 -1.750 1.00 0.00 C ATOM 266 O VAL A 18 -5.522 -5.072 -2.624 1.00 0.00 O ATOM 267 CB VAL A 18 -5.598 -5.132 0.660 1.00 0.00 C ATOM 268 CG1 VAL A 18 -4.793 -6.352 0.207 1.00 0.00 C ATOM 269 CG2 VAL A 18 -5.023 -4.544 1.950 1.00 0.00 C ATOM 0 H VAL A 18 -6.882 -3.050 0.915 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.630 -3.780 -0.651 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.617 -5.461 0.866 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.765 -7.088 1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.263 -6.792 -0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.776 -6.046 -0.040 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.990 -5.316 2.719 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.015 -4.175 1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.654 -3.722 2.288 1.00 0.00 H new ATOM 279 N GLU A 19 -7.571 -4.524 -1.841 1.00 0.00 N ATOM 280 CA GLU A 19 -8.271 -4.992 -3.026 1.00 0.00 C ATOM 281 C GLU A 19 -7.771 -4.248 -4.266 1.00 0.00 C ATOM 282 O GLU A 19 -7.492 -4.864 -5.293 1.00 0.00 O ATOM 283 CB GLU A 19 -9.784 -4.837 -2.866 1.00 0.00 C ATOM 284 CG GLU A 19 -10.511 -6.129 -3.243 1.00 0.00 C ATOM 285 CD GLU A 19 -11.186 -5.999 -4.610 1.00 0.00 C ATOM 286 OE1 GLU A 19 -12.279 -5.394 -4.648 1.00 0.00 O ATOM 287 OE2 GLU A 19 -10.594 -6.508 -5.586 1.00 0.00 O ATOM 0 H GLU A 19 -8.174 -4.139 -1.114 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.060 -6.054 -3.154 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.019 -4.571 -1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.138 -4.020 -3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.803 -6.957 -3.260 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.258 -6.364 -2.485 1.00 0.00 H new ATOM 294 N ALA A 20 -7.674 -2.934 -4.129 1.00 0.00 N ATOM 295 CA ALA A 20 -7.213 -2.099 -5.226 1.00 0.00 C ATOM 296 C ALA A 20 -5.791 -2.510 -5.611 1.00 0.00 C ATOM 297 O ALA A 20 -5.449 -2.544 -6.792 1.00 0.00 O ATOM 298 CB ALA A 20 -7.305 -0.627 -4.820 1.00 0.00 C ATOM 0 H ALA A 20 -7.907 -2.427 -3.275 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.844 -2.235 -6.104 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.959 -0.000 -5.642 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.340 -0.378 -4.585 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.681 -0.452 -3.943 1.00 0.00 H new ATOM 304 N LEU A 21 -5.000 -2.814 -4.592 1.00 0.00 N ATOM 305 CA LEU A 21 -3.623 -3.221 -4.809 1.00 0.00 C ATOM 306 C LEU A 21 -3.601 -4.506 -5.640 1.00 0.00 C ATOM 307 O LEU A 21 -2.979 -4.552 -6.701 1.00 0.00 O ATOM 308 CB LEU A 21 -2.882 -3.339 -3.476 1.00 0.00 C ATOM 309 CG LEU A 21 -1.900 -2.211 -3.152 1.00 0.00 C ATOM 310 CD1 LEU A 21 -1.672 -2.098 -1.643 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.587 -2.392 -3.917 1.00 0.00 C ATOM 0 H LEU A 21 -5.287 -2.786 -3.614 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.087 -2.462 -5.379 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.620 -3.392 -2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.336 -4.282 -3.469 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.340 -1.270 -3.482 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.970 -1.289 -1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.620 -1.889 -1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.264 -3.035 -1.266 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.094 -1.577 -3.669 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.132 -3.343 -3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.786 -2.385 -4.989 1.00 0.00 H new ATOM 323 N ALA A 22 -4.286 -5.516 -5.127 1.00 0.00 N ATOM 324 CA ALA A 22 -4.353 -6.798 -5.809 1.00 0.00 C ATOM 325 C ALA A 22 -4.866 -6.586 -7.235 1.00 0.00 C ATOM 326 O ALA A 22 -4.305 -7.126 -8.187 1.00 0.00 O ATOM 327 CB ALA A 22 -5.236 -7.757 -5.008 1.00 0.00 C ATOM 0 H ALA A 22 -4.800 -5.474 -4.247 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.363 -7.248 -5.878 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.286 -8.718 -5.519 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.812 -7.897 -4.013 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.239 -7.340 -4.920 1.00 0.00 H new ATOM 333 N GLN A 23 -5.927 -5.798 -7.337 1.00 0.00 N ATOM 334 CA GLN A 23 -6.522 -5.509 -8.631 1.00 0.00 C ATOM 335 C GLN A 23 -5.480 -4.894 -9.568 1.00 0.00 C ATOM 336 O GLN A 23 -5.374 -5.289 -10.728 1.00 0.00 O ATOM 337 CB GLN A 23 -7.736 -4.590 -8.482 1.00 0.00 C ATOM 338 CG GLN A 23 -8.990 -5.391 -8.129 1.00 0.00 C ATOM 339 CD GLN A 23 -10.157 -5.015 -9.045 1.00 0.00 C ATOM 340 OE1 GLN A 23 -10.197 -3.949 -9.637 1.00 0.00 O ATOM 341 NE2 GLN A 23 -11.101 -5.948 -9.128 1.00 0.00 N ATOM 0 H GLN A 23 -6.389 -5.351 -6.545 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.868 -6.446 -9.069 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.543 -3.849 -7.706 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.899 -4.043 -9.411 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.782 -6.457 -8.218 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.264 -5.206 -7.090 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.005 -6.819 -8.605 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.921 -5.793 -9.714 1.00 0.00 H new ATOM 350 N ALA A 24 -4.737 -3.938 -9.030 1.00 0.00 N ATOM 351 CA ALA A 24 -3.708 -3.265 -9.804 1.00 0.00 C ATOM 352 C ALA A 24 -2.543 -4.228 -10.041 1.00 0.00 C ATOM 353 O ALA A 24 -1.647 -3.941 -10.834 1.00 0.00 O ATOM 354 CB ALA A 24 -3.273 -1.991 -9.078 1.00 0.00 C ATOM 0 H ALA A 24 -4.827 -3.613 -8.067 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.094 -2.968 -10.779 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.501 -1.487 -9.659 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.130 -1.328 -8.961 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.877 -2.249 -8.096 1.00 0.00 H new ATOM 360 N ARG A 25 -2.592 -5.350 -9.338 1.00 0.00 N ATOM 361 CA ARG A 25 -1.552 -6.357 -9.461 1.00 0.00 C ATOM 362 C ARG A 25 -0.196 -5.772 -9.059 1.00 0.00 C ATOM 363 O ARG A 25 0.822 -6.069 -9.683 1.00 0.00 O ATOM 364 CB ARG A 25 -1.466 -6.887 -10.894 1.00 0.00 C ATOM 365 CG ARG A 25 -2.267 -8.182 -11.048 1.00 0.00 C ATOM 366 CD ARG A 25 -1.352 -9.354 -11.409 1.00 0.00 C ATOM 367 NE ARG A 25 -2.017 -10.229 -12.400 1.00 0.00 N ATOM 368 CZ ARG A 25 -1.436 -11.291 -12.974 1.00 0.00 C ATOM 369 NH1 ARG A 25 -0.175 -11.616 -12.659 1.00 0.00 N ATOM 370 NH2 ARG A 25 -2.116 -12.028 -13.862 1.00 0.00 N ATOM 0 H ARG A 25 -3.336 -5.584 -8.681 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.808 -7.181 -8.795 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.845 -6.136 -11.587 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.424 -7.066 -11.157 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.794 -8.400 -10.119 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.024 -8.055 -11.822 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.412 -8.980 -11.815 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.108 -9.925 -10.513 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.978 -10.010 -12.663 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.342 -11.055 -11.982 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.268 -12.425 -13.096 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.076 -11.781 -14.101 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.674 -12.837 -14.299 1.00 0.00 H new ATOM 384 N ALA A 26 -0.227 -4.950 -8.020 1.00 0.00 N ATOM 385 CA ALA A 26 0.986 -4.320 -7.528 1.00 0.00 C ATOM 386 C ALA A 26 2.052 -5.392 -7.293 1.00 0.00 C ATOM 387 O ALA A 26 3.085 -5.403 -7.961 1.00 0.00 O ATOM 388 CB ALA A 26 0.670 -3.524 -6.260 1.00 0.00 C ATOM 0 H ALA A 26 -1.073 -4.706 -7.506 1.00 0.00 H new ATOM 0 HA ALA A 26 1.380 -3.618 -8.263 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.580 -3.051 -5.891 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.071 -2.757 -6.487 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.275 -4.196 -5.498 1.00 0.00 H new ATOM 394 N GLY A 27 1.765 -6.268 -6.341 1.00 0.00 N ATOM 395 CA GLY A 27 2.687 -7.342 -6.010 1.00 0.00 C ATOM 396 C GLY A 27 2.713 -7.595 -4.501 1.00 0.00 C ATOM 397 O GLY A 27 1.665 -7.654 -3.859 1.00 0.00 O ATOM 0 H GLY A 27 0.908 -6.256 -5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.392 -8.253 -6.530 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.688 -7.087 -6.357 1.00 0.00 H new ATOM 401 N ALA A 28 3.922 -7.739 -3.978 1.00 0.00 N ATOM 402 CA ALA A 28 4.098 -7.985 -2.557 1.00 0.00 C ATOM 403 C ALA A 28 4.440 -6.670 -1.855 1.00 0.00 C ATOM 404 O ALA A 28 4.975 -5.751 -2.474 1.00 0.00 O ATOM 405 CB ALA A 28 5.176 -9.052 -2.353 1.00 0.00 C ATOM 0 H ALA A 28 4.789 -7.690 -4.513 1.00 0.00 H new ATOM 0 HA ALA A 28 3.176 -8.364 -2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.308 -9.237 -1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.872 -9.975 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.117 -8.705 -2.780 1.00 0.00 H new ATOM 411 N PHE A 29 4.118 -6.620 -0.570 1.00 0.00 N ATOM 412 CA PHE A 29 4.384 -5.433 0.223 1.00 0.00 C ATOM 413 C PHE A 29 4.534 -5.785 1.704 1.00 0.00 C ATOM 414 O PHE A 29 4.378 -6.943 2.090 1.00 0.00 O ATOM 415 CB PHE A 29 3.182 -4.502 0.052 1.00 0.00 C ATOM 416 CG PHE A 29 1.829 -5.188 0.257 1.00 0.00 C ATOM 417 CD1 PHE A 29 1.435 -5.554 1.506 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.021 -5.430 -0.810 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.180 -6.191 1.696 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.234 -6.067 -0.619 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.628 -6.434 0.629 1.00 0.00 C ATOM 0 H PHE A 29 3.675 -7.384 -0.059 1.00 0.00 H new ATOM 0 HA PHE A 29 5.311 -4.965 -0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.271 -3.677 0.759 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.210 -4.069 -0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.076 -5.360 2.353 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.333 -5.138 -1.802 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.133 -6.483 2.688 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.876 -6.260 -1.466 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.582 -6.918 0.773 1.00 0.00 H new ATOM 431 N PHE A 30 4.835 -4.765 2.495 1.00 0.00 N ATOM 432 CA PHE A 30 5.008 -4.952 3.925 1.00 0.00 C ATOM 433 C PHE A 30 3.870 -4.292 4.706 1.00 0.00 C ATOM 434 O PHE A 30 3.515 -3.144 4.442 1.00 0.00 O ATOM 435 CB PHE A 30 6.330 -4.283 4.307 1.00 0.00 C ATOM 436 CG PHE A 30 7.539 -4.801 3.526 1.00 0.00 C ATOM 437 CD1 PHE A 30 7.708 -6.138 3.345 1.00 0.00 C ATOM 438 CD2 PHE A 30 8.444 -3.925 3.014 1.00 0.00 C ATOM 439 CE1 PHE A 30 8.831 -6.620 2.620 1.00 0.00 C ATOM 440 CE2 PHE A 30 9.566 -4.407 2.289 1.00 0.00 C ATOM 441 CZ PHE A 30 9.736 -5.744 2.108 1.00 0.00 C ATOM 0 H PHE A 30 4.963 -3.806 2.172 1.00 0.00 H new ATOM 0 HA PHE A 30 5.007 -6.015 4.164 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.241 -3.208 4.147 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.507 -4.433 5.372 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.989 -6.833 3.752 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.310 -2.863 3.159 1.00 0.00 H new ATOM 0 HE1 PHE A 30 8.966 -7.682 2.476 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.285 -3.711 1.881 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.590 -6.110 1.557 1.00 0.00 H new ATOM 451 N SER A 31 3.330 -5.045 5.653 1.00 0.00 N ATOM 452 CA SER A 31 2.240 -4.547 6.475 1.00 0.00 C ATOM 453 C SER A 31 2.796 -3.887 7.738 1.00 0.00 C ATOM 454 O SER A 31 3.360 -4.561 8.598 1.00 0.00 O ATOM 455 CB SER A 31 1.272 -5.672 6.846 1.00 0.00 C ATOM 456 OG SER A 31 1.947 -6.908 7.061 1.00 0.00 O ATOM 0 H SER A 31 3.627 -5.996 5.869 1.00 0.00 H new ATOM 0 HA SER A 31 1.688 -3.805 5.898 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.724 -5.396 7.747 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.536 -5.794 6.051 1.00 0.00 H new ATOM 0 HG SER A 31 1.295 -7.600 7.297 1.00 0.00 H new ATOM 462 N VAL A 32 2.618 -2.575 7.809 1.00 0.00 N ATOM 463 CA VAL A 32 3.095 -1.817 8.953 1.00 0.00 C ATOM 464 C VAL A 32 1.903 -1.401 9.817 1.00 0.00 C ATOM 465 O VAL A 32 0.920 -0.865 9.307 1.00 0.00 O ATOM 466 CB VAL A 32 3.934 -0.628 8.479 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.404 0.218 9.664 1.00 0.00 C ATOM 468 CG2 VAL A 32 5.120 -1.096 7.635 1.00 0.00 C ATOM 0 H VAL A 32 2.150 -2.019 7.093 1.00 0.00 H new ATOM 0 HA VAL A 32 3.747 -2.432 9.574 1.00 0.00 H new ATOM 0 HB VAL A 32 3.302 -0.001 7.850 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.998 1.056 9.300 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.538 0.596 10.207 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.011 -0.395 10.330 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.700 -0.232 7.311 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.753 -1.755 8.230 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.754 -1.636 6.761 1.00 0.00 H new ATOM 478 N PHE A 33 2.029 -1.664 11.109 1.00 0.00 N ATOM 479 CA PHE A 33 0.974 -1.323 12.049 1.00 0.00 C ATOM 480 C PHE A 33 1.303 -0.031 12.798 1.00 0.00 C ATOM 481 O PHE A 33 2.348 0.070 13.439 1.00 0.00 O ATOM 482 CB PHE A 33 0.882 -2.473 13.054 1.00 0.00 C ATOM 483 CG PHE A 33 0.793 -3.857 12.410 1.00 0.00 C ATOM 484 CD1 PHE A 33 -0.348 -4.241 11.777 1.00 0.00 C ATOM 485 CD2 PHE A 33 1.855 -4.705 12.470 1.00 0.00 C ATOM 486 CE1 PHE A 33 -0.431 -5.526 11.179 1.00 0.00 C ATOM 487 CE2 PHE A 33 1.772 -5.990 11.871 1.00 0.00 C ATOM 488 CZ PHE A 33 0.631 -6.374 11.239 1.00 0.00 C ATOM 0 H PHE A 33 2.846 -2.109 11.528 1.00 0.00 H new ATOM 0 HA PHE A 33 0.035 -1.172 11.516 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.755 -2.443 13.706 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.007 -2.321 13.686 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.191 -3.568 11.729 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.761 -4.401 12.973 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -1.337 -5.830 10.676 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.616 -6.663 11.918 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.568 -7.352 10.785 1.00 0.00 H new ATOM 498 N ILE A 34 0.392 0.926 12.692 1.00 0.00 N ATOM 499 CA ILE A 34 0.572 2.207 13.352 1.00 0.00 C ATOM 500 C ILE A 34 0.207 2.071 14.832 1.00 0.00 C ATOM 501 O ILE A 34 0.615 2.889 15.654 1.00 0.00 O ATOM 502 CB ILE A 34 -0.212 3.300 12.623 1.00 0.00 C ATOM 503 CG1 ILE A 34 -1.713 3.165 12.885 1.00 0.00 C ATOM 504 CG2 ILE A 34 0.112 3.303 11.128 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.360 4.536 13.088 1.00 0.00 C ATOM 0 H ILE A 34 -0.473 0.839 12.159 1.00 0.00 H new ATOM 0 HA ILE A 34 1.617 2.513 13.309 1.00 0.00 H new ATOM 0 HB ILE A 34 0.098 4.266 13.021 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.188 2.656 12.046 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.877 2.547 13.768 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.459 4.089 10.634 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.177 3.484 10.987 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.152 2.337 10.697 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.427 4.411 13.272 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.900 5.033 13.942 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.215 5.143 12.194 1.00 0.00 H new ATOM 517 N ASP A 35 -0.559 1.030 15.125 1.00 0.00 N ATOM 518 CA ASP A 35 -0.984 0.775 16.491 1.00 0.00 C ATOM 519 C ASP A 35 0.238 0.780 17.411 1.00 0.00 C ATOM 520 O ASP A 35 1.303 0.290 17.036 1.00 0.00 O ATOM 521 CB ASP A 35 -1.662 -0.592 16.611 1.00 0.00 C ATOM 522 CG ASP A 35 -3.102 -0.557 17.126 1.00 0.00 C ATOM 523 OD1 ASP A 35 -3.299 0.010 18.223 1.00 0.00 O ATOM 524 OD2 ASP A 35 -3.973 -1.097 16.411 1.00 0.00 O ATOM 0 H ASP A 35 -0.896 0.354 14.440 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.691 1.554 16.775 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.654 -1.072 15.632 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.069 -1.218 17.278 1.00 0.00 H new ATOM 529 N ASP A 36 0.045 1.337 18.597 1.00 0.00 N ATOM 530 CA ASP A 36 1.118 1.412 19.573 1.00 0.00 C ATOM 531 C ASP A 36 1.993 2.630 19.270 1.00 0.00 C ATOM 532 O ASP A 36 2.263 3.440 20.156 1.00 0.00 O ATOM 533 CB ASP A 36 2.005 0.167 19.513 1.00 0.00 C ATOM 534 CG ASP A 36 2.562 -0.297 20.860 1.00 0.00 C ATOM 535 OD1 ASP A 36 1.839 -1.053 21.543 1.00 0.00 O ATOM 536 OD2 ASP A 36 3.699 0.116 21.177 1.00 0.00 O ATOM 0 H ASP A 36 -0.840 1.741 18.904 1.00 0.00 H new ATOM 0 HA ASP A 36 0.668 1.488 20.563 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.431 -0.649 19.074 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.840 0.366 18.841 1.00 0.00 H new ATOM 541 N ASP A 37 2.412 2.721 18.017 1.00 0.00 N ATOM 542 CA ASP A 37 3.251 3.827 17.586 1.00 0.00 C ATOM 543 C ASP A 37 2.422 5.113 17.568 1.00 0.00 C ATOM 544 O ASP A 37 1.653 5.347 16.638 1.00 0.00 O ATOM 545 CB ASP A 37 3.790 3.592 16.174 1.00 0.00 C ATOM 546 CG ASP A 37 4.962 2.613 16.084 1.00 0.00 C ATOM 547 OD1 ASP A 37 6.111 3.091 16.192 1.00 0.00 O ATOM 548 OD2 ASP A 37 4.681 1.407 15.908 1.00 0.00 O ATOM 0 H ASP A 37 2.186 2.047 17.286 1.00 0.00 H new ATOM 0 HA ASP A 37 4.086 3.908 18.282 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.978 3.222 15.548 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.103 4.549 15.757 1.00 0.00 H new ATOM 553 N ALA A 38 2.608 5.913 18.608 1.00 0.00 N ATOM 554 CA ALA A 38 1.887 7.170 18.723 1.00 0.00 C ATOM 555 C ALA A 38 2.368 8.131 17.634 1.00 0.00 C ATOM 556 O ALA A 38 1.582 8.909 17.097 1.00 0.00 O ATOM 557 CB ALA A 38 2.077 7.740 20.130 1.00 0.00 C ATOM 0 H ALA A 38 3.247 5.715 19.378 1.00 0.00 H new ATOM 0 HA ALA A 38 0.818 7.015 18.576 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.537 8.683 20.217 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.692 7.032 20.864 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.138 7.912 20.313 1.00 0.00 H new ATOM 563 N ALA A 39 3.658 8.044 17.341 1.00 0.00 N ATOM 564 CA ALA A 39 4.253 8.897 16.326 1.00 0.00 C ATOM 565 C ALA A 39 3.520 8.691 14.999 1.00 0.00 C ATOM 566 O ALA A 39 3.094 9.655 14.366 1.00 0.00 O ATOM 567 CB ALA A 39 5.749 8.594 16.219 1.00 0.00 C ATOM 0 H ALA A 39 4.307 7.396 17.788 1.00 0.00 H new ATOM 0 HA ALA A 39 4.151 9.947 16.599 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.196 9.233 15.458 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.228 8.784 17.179 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.890 7.549 15.943 1.00 0.00 H new ATOM 573 N LEU A 40 3.395 7.428 14.619 1.00 0.00 N ATOM 574 CA LEU A 40 2.721 7.083 13.379 1.00 0.00 C ATOM 575 C LEU A 40 1.236 7.433 13.497 1.00 0.00 C ATOM 576 O LEU A 40 0.632 7.924 12.544 1.00 0.00 O ATOM 577 CB LEU A 40 2.981 5.620 13.016 1.00 0.00 C ATOM 578 CG LEU A 40 4.444 5.236 12.786 1.00 0.00 C ATOM 579 CD1 LEU A 40 4.618 3.716 12.777 1.00 0.00 C ATOM 580 CD2 LEU A 40 4.987 5.882 11.509 1.00 0.00 C ATOM 0 H LEU A 40 3.749 6.631 15.148 1.00 0.00 H new ATOM 0 HA LEU A 40 3.123 7.668 12.552 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.582 4.992 13.813 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.418 5.385 12.113 1.00 0.00 H new ATOM 0 HG LEU A 40 5.032 5.623 13.618 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.667 3.471 12.612 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.296 3.307 13.735 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.015 3.285 11.978 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.029 5.593 11.369 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.400 5.547 10.654 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.920 6.967 11.593 1.00 0.00 H new ATOM 592 N GLU A 41 0.690 7.166 14.674 1.00 0.00 N ATOM 593 CA GLU A 41 -0.713 7.445 14.929 1.00 0.00 C ATOM 594 C GLU A 41 -1.004 8.933 14.721 1.00 0.00 C ATOM 595 O GLU A 41 -2.004 9.294 14.102 1.00 0.00 O ATOM 596 CB GLU A 41 -1.114 6.999 16.336 1.00 0.00 C ATOM 597 CG GLU A 41 -1.216 5.475 16.420 1.00 0.00 C ATOM 598 CD GLU A 41 -2.677 5.024 16.462 1.00 0.00 C ATOM 599 OE1 GLU A 41 -3.490 5.783 17.032 1.00 0.00 O ATOM 600 OE2 GLU A 41 -2.949 3.930 15.921 1.00 0.00 O ATOM 0 H GLU A 41 1.194 6.759 15.462 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.312 6.875 14.219 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.381 7.358 17.058 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.071 7.446 16.604 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.718 5.026 15.561 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.697 5.121 17.311 1.00 0.00 H new ATOM 607 N SER A 42 -0.112 9.757 15.251 1.00 0.00 N ATOM 608 CA SER A 42 -0.260 11.198 15.132 1.00 0.00 C ATOM 609 C SER A 42 0.041 11.638 13.698 1.00 0.00 C ATOM 610 O SER A 42 -0.496 12.639 13.226 1.00 0.00 O ATOM 611 CB SER A 42 0.657 11.929 16.115 1.00 0.00 C ATOM 612 OG SER A 42 -0.061 12.855 16.925 1.00 0.00 O ATOM 0 H SER A 42 0.716 9.454 15.764 1.00 0.00 H new ATOM 0 HA SER A 42 -1.290 11.457 15.376 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.158 11.201 16.753 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.434 12.457 15.562 1.00 0.00 H new ATOM 0 HG SER A 42 0.558 13.300 17.540 1.00 0.00 H new ATOM 618 N ALA A 43 0.899 10.868 13.044 1.00 0.00 N ATOM 619 CA ALA A 43 1.278 11.166 11.674 1.00 0.00 C ATOM 620 C ALA A 43 0.120 10.809 10.740 1.00 0.00 C ATOM 621 O ALA A 43 -0.229 11.586 9.852 1.00 0.00 O ATOM 622 CB ALA A 43 2.563 10.413 11.323 1.00 0.00 C ATOM 0 H ALA A 43 1.342 10.038 13.438 1.00 0.00 H new ATOM 0 HA ALA A 43 1.482 12.230 11.556 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.847 10.637 10.295 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.362 10.724 11.996 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.397 9.341 11.428 1.00 0.00 H new ATOM 628 N TYR A 44 -0.444 9.633 10.972 1.00 0.00 N ATOM 629 CA TYR A 44 -1.555 9.163 10.162 1.00 0.00 C ATOM 630 C TYR A 44 -2.863 9.193 10.956 1.00 0.00 C ATOM 631 O TYR A 44 -3.781 9.939 10.620 1.00 0.00 O ATOM 632 CB TYR A 44 -1.228 7.714 9.797 1.00 0.00 C ATOM 633 CG TYR A 44 0.133 7.536 9.120 1.00 0.00 C ATOM 634 CD1 TYR A 44 0.355 8.069 7.866 1.00 0.00 C ATOM 635 CD2 TYR A 44 1.137 6.842 9.763 1.00 0.00 C ATOM 636 CE1 TYR A 44 1.636 7.901 7.229 1.00 0.00 C ATOM 637 CE2 TYR A 44 2.418 6.674 9.126 1.00 0.00 C ATOM 638 CZ TYR A 44 2.604 7.211 7.890 1.00 0.00 C ATOM 639 OH TYR A 44 3.813 7.053 7.289 1.00 0.00 O ATOM 0 H TYR A 44 -0.152 8.991 11.709 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.685 9.796 9.284 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.255 7.107 10.702 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.005 7.333 9.134 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.431 8.612 7.363 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.963 6.425 10.744 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.824 8.314 6.249 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.213 6.134 9.619 1.00 0.00 H new ATOM 0 HH TYR A 44 3.872 6.154 6.905 1.00 0.00 H new ATOM 649 N GLY A 45 -2.906 8.372 11.995 1.00 0.00 N ATOM 650 CA GLY A 45 -4.086 8.295 12.840 1.00 0.00 C ATOM 651 C GLY A 45 -5.315 7.883 12.028 1.00 0.00 C ATOM 652 O GLY A 45 -5.673 6.707 11.990 1.00 0.00 O ATOM 0 H GLY A 45 -2.143 7.754 12.271 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.917 7.576 13.642 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.264 9.262 13.311 1.00 0.00 H new ATOM 656 N LEU A 46 -5.928 8.875 11.399 1.00 0.00 N ATOM 657 CA LEU A 46 -7.110 8.631 10.590 1.00 0.00 C ATOM 658 C LEU A 46 -6.682 8.245 9.173 1.00 0.00 C ATOM 659 O LEU A 46 -7.418 7.561 8.463 1.00 0.00 O ATOM 660 CB LEU A 46 -8.053 9.836 10.641 1.00 0.00 C ATOM 661 CG LEU A 46 -9.314 9.665 11.490 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.212 8.564 10.921 1.00 0.00 C ATOM 663 CD2 LEU A 46 -8.959 9.414 12.956 1.00 0.00 C ATOM 0 H LEU A 46 -5.628 9.849 11.433 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.680 7.793 10.991 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.496 10.692 11.022 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.355 10.079 9.622 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.880 10.596 11.451 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.102 8.462 11.543 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.507 8.824 9.905 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.667 7.620 10.910 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.874 9.296 13.537 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.360 8.507 13.035 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.390 10.260 13.343 1.00 0.00 H new ATOM 675 N ARG A 47 -5.495 8.701 8.803 1.00 0.00 N ATOM 676 CA ARG A 47 -4.960 8.412 7.483 1.00 0.00 C ATOM 677 C ARG A 47 -4.146 7.116 7.512 1.00 0.00 C ATOM 678 O ARG A 47 -3.133 7.000 6.825 1.00 0.00 O ATOM 679 CB ARG A 47 -4.070 9.554 6.987 1.00 0.00 C ATOM 680 CG ARG A 47 -4.861 10.859 6.883 1.00 0.00 C ATOM 681 CD ARG A 47 -4.192 11.972 7.693 1.00 0.00 C ATOM 682 NE ARG A 47 -4.139 13.217 6.895 1.00 0.00 N ATOM 683 CZ ARG A 47 -5.215 13.949 6.572 1.00 0.00 C ATOM 684 NH1 ARG A 47 -6.433 13.564 6.977 1.00 0.00 N ATOM 685 NH2 ARG A 47 -5.072 15.065 5.844 1.00 0.00 N ATOM 0 H ARG A 47 -4.888 9.269 9.394 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.803 8.301 6.801 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.230 9.687 7.668 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.653 9.298 6.013 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -4.937 11.160 5.838 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.877 10.702 7.244 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.746 12.145 8.616 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.184 11.670 7.978 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.227 13.538 6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.541 12.714 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.252 14.121 6.731 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.145 15.357 5.536 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.890 15.622 5.598 1.00 0.00 H new ATOM 699 N VAL A 48 -4.621 6.175 8.314 1.00 0.00 N ATOM 700 CA VAL A 48 -3.951 4.892 8.441 1.00 0.00 C ATOM 701 C VAL A 48 -3.782 4.270 7.054 1.00 0.00 C ATOM 702 O VAL A 48 -2.704 3.786 6.714 1.00 0.00 O ATOM 703 CB VAL A 48 -4.721 3.993 9.411 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.549 2.518 9.044 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.294 4.253 10.857 1.00 0.00 C ATOM 0 H VAL A 48 -5.462 6.275 8.883 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.954 5.022 8.862 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.780 4.238 9.327 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.106 1.900 9.749 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.926 2.348 8.035 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.492 2.253 9.086 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.857 3.601 11.525 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.228 4.050 10.964 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.492 5.294 11.113 1.00 0.00 H new ATOM 715 N PRO A 49 -4.893 4.302 6.271 1.00 0.00 N ATOM 716 CA PRO A 49 -4.879 3.747 4.928 1.00 0.00 C ATOM 717 C PRO A 49 -4.129 4.666 3.962 1.00 0.00 C ATOM 718 O PRO A 49 -4.745 5.350 3.145 1.00 0.00 O ATOM 719 CB PRO A 49 -6.343 3.567 4.561 1.00 0.00 C ATOM 720 CG PRO A 49 -7.124 4.454 5.517 1.00 0.00 C ATOM 721 CD PRO A 49 -6.188 4.866 6.641 1.00 0.00 C ATOM 0 HA PRO A 49 -4.348 2.797 4.872 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.524 3.854 3.525 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.645 2.524 4.660 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.506 5.333 4.997 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.987 3.920 5.915 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.135 5.951 6.735 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.528 4.479 7.602 1.00 0.00 H new ATOM 729 N VAL A 50 -2.810 4.654 4.088 1.00 0.00 N ATOM 730 CA VAL A 50 -1.970 5.479 3.237 1.00 0.00 C ATOM 731 C VAL A 50 -0.956 4.590 2.513 1.00 0.00 C ATOM 732 O VAL A 50 -0.213 3.845 3.150 1.00 0.00 O ATOM 733 CB VAL A 50 -1.311 6.585 4.064 1.00 0.00 C ATOM 734 CG1 VAL A 50 -0.084 7.150 3.346 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.313 7.693 4.394 1.00 0.00 C ATOM 0 H VAL A 50 -2.303 4.086 4.767 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.571 5.976 2.475 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.975 6.146 5.004 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.365 7.934 3.955 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.643 6.354 3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.385 7.565 2.384 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.819 8.467 4.982 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.693 8.127 3.469 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.142 7.276 4.966 1.00 0.00 H new ATOM 745 N LEU A 51 -0.959 4.698 1.193 1.00 0.00 N ATOM 746 CA LEU A 51 -0.049 3.913 0.376 1.00 0.00 C ATOM 747 C LEU A 51 1.174 4.762 0.022 1.00 0.00 C ATOM 748 O LEU A 51 1.044 5.812 -0.607 1.00 0.00 O ATOM 749 CB LEU A 51 -0.778 3.346 -0.844 1.00 0.00 C ATOM 750 CG LEU A 51 -0.619 1.843 -1.081 1.00 0.00 C ATOM 751 CD1 LEU A 51 -1.339 1.411 -2.361 1.00 0.00 C ATOM 752 CD2 LEU A 51 0.857 1.442 -1.091 1.00 0.00 C ATOM 0 H LEU A 51 -1.577 5.317 0.669 1.00 0.00 H new ATOM 0 HA LEU A 51 0.313 3.049 0.933 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.840 3.567 -0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.425 3.873 -1.731 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.090 1.315 -0.252 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.211 0.338 -2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.401 1.641 -2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.919 1.946 -3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.941 0.369 -1.261 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.374 1.977 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.309 1.694 -0.132 1.00 0.00 H new ATOM 764 N ARG A 52 2.333 4.277 0.442 1.00 0.00 N ATOM 765 CA ARG A 52 3.578 4.978 0.177 1.00 0.00 C ATOM 766 C ARG A 52 4.493 4.122 -0.700 1.00 0.00 C ATOM 767 O ARG A 52 4.442 2.894 -0.644 1.00 0.00 O ATOM 768 CB ARG A 52 4.304 5.321 1.479 1.00 0.00 C ATOM 769 CG ARG A 52 4.841 4.058 2.156 1.00 0.00 C ATOM 770 CD ARG A 52 5.730 4.412 3.350 1.00 0.00 C ATOM 771 NE ARG A 52 7.118 4.647 2.895 1.00 0.00 N ATOM 772 CZ ARG A 52 8.184 4.658 3.708 1.00 0.00 C ATOM 773 NH1 ARG A 52 8.026 4.447 5.021 1.00 0.00 N ATOM 774 NH2 ARG A 52 9.407 4.880 3.206 1.00 0.00 N ATOM 0 H ARG A 52 2.436 3.407 0.964 1.00 0.00 H new ATOM 0 HA ARG A 52 3.333 5.904 -0.344 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.127 6.005 1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.622 5.838 2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.009 3.438 2.489 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.410 3.469 1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.346 5.302 3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.710 3.604 4.081 1.00 0.00 H new ATOM 0 HE ARG A 52 7.274 4.811 1.900 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.095 4.278 5.402 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.837 4.455 5.640 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.526 5.041 2.206 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.218 4.888 3.824 1.00 0.00 H new ATOM 788 N ASP A 53 5.310 4.804 -1.490 1.00 0.00 N ATOM 789 CA ASP A 53 6.236 4.121 -2.377 1.00 0.00 C ATOM 790 C ASP A 53 7.668 4.351 -1.889 1.00 0.00 C ATOM 791 O ASP A 53 7.900 5.168 -1.000 1.00 0.00 O ATOM 792 CB ASP A 53 6.130 4.661 -3.805 1.00 0.00 C ATOM 793 CG ASP A 53 5.425 3.734 -4.797 1.00 0.00 C ATOM 794 OD1 ASP A 53 4.177 3.688 -4.741 1.00 0.00 O ATOM 795 OD2 ASP A 53 6.150 3.093 -5.588 1.00 0.00 O ATOM 0 H ASP A 53 5.350 5.822 -1.534 1.00 0.00 H new ATOM 0 HA ASP A 53 5.986 3.060 -2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.598 5.612 -3.779 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.134 4.867 -4.175 1.00 0.00 H new ATOM 800 N PRO A 54 8.614 3.597 -2.508 1.00 0.00 N ATOM 801 CA PRO A 54 10.017 3.711 -2.146 1.00 0.00 C ATOM 802 C PRO A 54 10.626 4.997 -2.708 1.00 0.00 C ATOM 803 O PRO A 54 11.569 5.542 -2.137 1.00 0.00 O ATOM 804 CB PRO A 54 10.669 2.454 -2.700 1.00 0.00 C ATOM 805 CG PRO A 54 9.710 1.913 -3.747 1.00 0.00 C ATOM 806 CD PRO A 54 8.376 2.619 -3.566 1.00 0.00 C ATOM 0 HA PRO A 54 10.169 3.782 -1.069 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.640 2.680 -3.140 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.839 1.722 -1.911 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.101 2.087 -4.749 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.590 0.835 -3.634 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.056 3.104 -4.488 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.591 1.916 -3.286 1.00 0.00 H new ATOM 862 N GLU A 58 3.213 8.988 -1.937 1.00 0.00 N ATOM 863 CA GLU A 58 2.087 8.165 -1.533 1.00 0.00 C ATOM 864 C GLU A 58 0.854 8.501 -2.375 1.00 0.00 C ATOM 865 O GLU A 58 0.803 9.549 -3.016 1.00 0.00 O ATOM 866 CB GLU A 58 1.793 8.331 -0.040 1.00 0.00 C ATOM 867 CG GLU A 58 1.893 9.799 0.378 1.00 0.00 C ATOM 868 CD GLU A 58 0.643 10.575 -0.044 1.00 0.00 C ATOM 869 OE1 GLU A 58 -0.410 10.341 0.588 1.00 0.00 O ATOM 870 OE2 GLU A 58 0.769 11.384 -0.988 1.00 0.00 O ATOM 0 HA GLU A 58 2.347 7.120 -1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.795 7.953 0.182 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.496 7.735 0.541 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.019 9.865 1.459 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.776 10.250 -0.074 1.00 0.00 H new ATOM 877 N LEU A 59 -0.109 7.592 -2.345 1.00 0.00 N ATOM 878 CA LEU A 59 -1.338 7.779 -3.097 1.00 0.00 C ATOM 879 C LEU A 59 -2.506 7.948 -2.124 1.00 0.00 C ATOM 880 O LEU A 59 -2.517 7.346 -1.051 1.00 0.00 O ATOM 881 CB LEU A 59 -1.532 6.639 -4.099 1.00 0.00 C ATOM 882 CG LEU A 59 -2.597 6.865 -5.175 1.00 0.00 C ATOM 883 CD1 LEU A 59 -2.251 8.077 -6.042 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.806 5.602 -6.013 1.00 0.00 C ATOM 0 H LEU A 59 -0.063 6.724 -1.812 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.285 8.690 -3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.579 6.450 -4.593 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.789 5.736 -3.546 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.543 7.083 -4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -3.023 8.216 -6.798 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.192 8.967 -5.416 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.290 7.913 -6.530 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.568 5.789 -6.770 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.870 5.329 -6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -3.130 4.786 -5.367 1.00 0.00 H new ATOM 896 N ASP A 60 -3.461 8.771 -2.533 1.00 0.00 N ATOM 897 CA ASP A 60 -4.631 9.027 -1.710 1.00 0.00 C ATOM 898 C ASP A 60 -5.330 7.702 -1.398 1.00 0.00 C ATOM 899 O ASP A 60 -5.379 6.808 -2.242 1.00 0.00 O ATOM 900 CB ASP A 60 -5.630 9.928 -2.438 1.00 0.00 C ATOM 901 CG ASP A 60 -6.123 11.132 -1.633 1.00 0.00 C ATOM 902 OD1 ASP A 60 -6.225 10.983 -0.396 1.00 0.00 O ATOM 903 OD2 ASP A 60 -6.385 12.174 -2.271 1.00 0.00 O ATOM 0 H ASP A 60 -3.448 9.269 -3.423 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.299 9.521 -0.797 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -5.168 10.289 -3.357 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -6.492 9.328 -2.730 1.00 0.00 H new ATOM 908 N TRP A 61 -5.853 7.617 -0.184 1.00 0.00 N ATOM 909 CA TRP A 61 -6.547 6.416 0.250 1.00 0.00 C ATOM 910 C TRP A 61 -7.518 6.005 -0.858 1.00 0.00 C ATOM 911 O TRP A 61 -7.490 4.865 -1.321 1.00 0.00 O ATOM 912 CB TRP A 61 -7.237 6.638 1.597 1.00 0.00 C ATOM 913 CG TRP A 61 -8.652 6.062 1.674 1.00 0.00 C ATOM 914 CD1 TRP A 61 -9.769 6.672 2.095 1.00 0.00 C ATOM 915 CD2 TRP A 61 -9.060 4.729 1.300 1.00 0.00 C ATOM 916 NE1 TRP A 61 -10.862 5.832 2.020 1.00 0.00 N ATOM 917 CE2 TRP A 61 -10.417 4.614 1.521 1.00 0.00 C ATOM 918 CE3 TRP A 61 -8.306 3.657 0.791 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -11.138 3.442 1.263 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -9.042 2.493 0.538 1.00 0.00 C ATOM 921 CH2 TRP A 61 -10.408 2.360 0.756 1.00 0.00 C ATOM 0 H TRP A 61 -5.810 8.360 0.513 1.00 0.00 H new ATOM 0 HA TRP A 61 -5.842 5.601 0.415 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -6.630 6.189 2.383 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -7.280 7.708 1.800 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -9.809 7.692 2.448 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -11.820 6.063 2.283 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -7.244 3.726 0.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -12.200 3.376 1.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -8.511 1.638 0.146 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -10.904 1.426 0.535 1.00 0.00 H new ATOM 932 N PRO A 62 -8.376 6.980 -1.262 1.00 0.00 N ATOM 933 CA PRO A 62 -9.353 6.730 -2.308 1.00 0.00 C ATOM 934 C PRO A 62 -8.688 6.697 -3.685 1.00 0.00 C ATOM 935 O PRO A 62 -8.203 7.719 -4.169 1.00 0.00 O ATOM 936 CB PRO A 62 -10.373 7.848 -2.167 1.00 0.00 C ATOM 937 CG PRO A 62 -9.688 8.938 -1.359 1.00 0.00 C ATOM 938 CD PRO A 62 -8.437 8.340 -0.737 1.00 0.00 C ATOM 0 HA PRO A 62 -9.832 5.756 -2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.681 8.221 -3.144 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -11.272 7.495 -1.663 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -9.430 9.782 -1.998 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -10.356 9.316 -0.585 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -7.548 8.910 -1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -8.496 8.342 0.351 1.00 0.00 H new ATOM 946 N PHE A 63 -8.685 5.512 -4.277 1.00 0.00 N ATOM 947 CA PHE A 63 -8.087 5.332 -5.589 1.00 0.00 C ATOM 948 C PHE A 63 -8.750 4.177 -6.341 1.00 0.00 C ATOM 949 O PHE A 63 -9.763 3.641 -5.894 1.00 0.00 O ATOM 950 CB PHE A 63 -6.610 4.999 -5.366 1.00 0.00 C ATOM 951 CG PHE A 63 -6.335 4.230 -4.072 1.00 0.00 C ATOM 952 CD1 PHE A 63 -7.199 3.264 -3.658 1.00 0.00 C ATOM 953 CD2 PHE A 63 -5.226 4.511 -3.336 1.00 0.00 C ATOM 954 CE1 PHE A 63 -6.943 2.550 -2.458 1.00 0.00 C ATOM 955 CE2 PHE A 63 -4.971 3.797 -2.136 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.834 2.832 -1.722 1.00 0.00 C ATOM 0 H PHE A 63 -9.087 4.667 -3.872 1.00 0.00 H new ATOM 0 HA PHE A 63 -8.215 6.237 -6.183 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.249 4.411 -6.210 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.037 5.926 -5.355 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.079 3.040 -4.242 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.540 5.277 -3.665 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.629 1.783 -2.129 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -4.091 4.021 -1.552 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.639 2.289 -0.809 1.00 0.00 H new ATOM 966 N ASP A 64 -8.151 3.826 -7.470 1.00 0.00 N ATOM 967 CA ASP A 64 -8.671 2.744 -8.288 1.00 0.00 C ATOM 968 C ASP A 64 -7.535 1.780 -8.633 1.00 0.00 C ATOM 969 O ASP A 64 -6.419 1.927 -8.137 1.00 0.00 O ATOM 970 CB ASP A 64 -9.255 3.275 -9.598 1.00 0.00 C ATOM 971 CG ASP A 64 -10.153 4.506 -9.454 1.00 0.00 C ATOM 972 OD1 ASP A 64 -10.645 4.720 -8.325 1.00 0.00 O ATOM 973 OD2 ASP A 64 -10.327 5.204 -10.476 1.00 0.00 O ATOM 0 H ASP A 64 -7.310 4.272 -7.837 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.455 2.241 -7.722 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.434 3.520 -10.272 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -9.829 2.479 -10.072 1.00 0.00 H new ATOM 978 N ALA A 65 -7.857 0.815 -9.482 1.00 0.00 N ATOM 979 CA ALA A 65 -6.877 -0.173 -9.899 1.00 0.00 C ATOM 980 C ALA A 65 -5.935 0.454 -10.929 1.00 0.00 C ATOM 981 O ALA A 65 -4.715 0.355 -10.801 1.00 0.00 O ATOM 982 CB ALA A 65 -7.596 -1.409 -10.443 1.00 0.00 C ATOM 0 H ALA A 65 -8.783 0.696 -9.892 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.272 -0.495 -9.051 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -6.860 -2.150 -10.756 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.230 -1.833 -9.664 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.211 -1.126 -11.297 1.00 0.00 H new ATOM 988 N PRO A 66 -6.552 1.100 -11.954 1.00 0.00 N ATOM 989 CA PRO A 66 -5.781 1.743 -13.006 1.00 0.00 C ATOM 990 C PRO A 66 -5.160 3.050 -12.509 1.00 0.00 C ATOM 991 O PRO A 66 -4.182 3.532 -13.080 1.00 0.00 O ATOM 992 CB PRO A 66 -6.766 1.949 -14.145 1.00 0.00 C ATOM 993 CG PRO A 66 -8.150 1.841 -13.524 1.00 0.00 C ATOM 994 CD PRO A 66 -7.993 1.237 -12.138 1.00 0.00 C ATOM 0 HA PRO A 66 -4.933 1.142 -13.334 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -6.623 2.923 -14.614 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.627 1.198 -14.922 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -8.618 2.823 -13.462 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -8.798 1.218 -14.141 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.430 1.880 -11.374 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -8.495 0.272 -12.068 1.00 0.00 H new ATOM 1002 N ARG A 67 -5.752 3.586 -11.452 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.268 4.827 -10.872 1.00 0.00 C ATOM 1004 C ARG A 67 -4.103 4.550 -9.921 1.00 0.00 C ATOM 1005 O ARG A 67 -3.187 5.363 -9.802 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.381 5.549 -10.109 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.325 7.058 -10.355 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.646 7.726 -9.969 1.00 0.00 C ATOM 1009 NE ARG A 67 -8.226 8.415 -11.144 1.00 0.00 N ATOM 1010 CZ ARG A 67 -9.219 9.313 -11.073 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -9.748 9.635 -9.885 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -9.682 9.889 -12.191 1.00 0.00 N ATOM 0 H ARG A 67 -6.563 3.183 -10.982 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.930 5.465 -11.689 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.351 5.162 -10.421 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.285 5.347 -9.042 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.510 7.494 -9.777 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.109 7.251 -11.406 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.345 6.979 -9.593 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.480 8.441 -9.163 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.847 8.193 -12.064 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.395 9.197 -9.034 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.503 10.318 -9.831 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -9.279 9.644 -13.095 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -10.437 10.572 -12.137 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.175 3.400 -9.267 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.138 3.006 -8.329 1.00 0.00 C ATOM 1028 C LEU A 68 -1.938 2.456 -9.104 1.00 0.00 C ATOM 1029 O LEU A 68 -0.791 2.717 -8.746 1.00 0.00 O ATOM 1030 CB LEU A 68 -3.697 2.033 -7.289 1.00 0.00 C ATOM 1031 CG LEU A 68 -2.812 1.775 -6.068 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.353 2.501 -4.835 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.642 0.275 -5.821 1.00 0.00 C ATOM 0 H LEU A 68 -4.936 2.728 -9.368 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.786 3.870 -7.766 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.657 2.415 -6.943 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -3.891 1.080 -7.780 1.00 0.00 H new ATOM 0 HG LEU A 68 -1.822 2.182 -6.272 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.705 2.301 -3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.379 3.574 -5.027 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.360 2.147 -4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.009 0.120 -4.948 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.618 -0.178 -5.647 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.178 -0.187 -6.692 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.245 1.705 -10.151 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.207 1.115 -10.979 1.00 0.00 C ATOM 1047 C ARG A 69 -0.463 2.206 -11.754 1.00 0.00 C ATOM 1048 O ARG A 69 0.766 2.238 -11.760 1.00 0.00 O ATOM 1049 CB ARG A 69 -1.797 0.109 -11.969 1.00 0.00 C ATOM 1050 CG ARG A 69 -0.709 -0.474 -12.873 1.00 0.00 C ATOM 1051 CD ARG A 69 0.069 -1.578 -12.153 1.00 0.00 C ATOM 1052 NE ARG A 69 1.439 -1.674 -12.704 1.00 0.00 N ATOM 1053 CZ ARG A 69 2.427 -2.382 -12.140 1.00 0.00 C ATOM 1054 NH1 ARG A 69 2.204 -3.059 -11.005 1.00 0.00 N ATOM 1055 NH2 ARG A 69 3.639 -2.412 -12.710 1.00 0.00 N ATOM 0 H ARG A 69 -3.198 1.491 -10.445 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.513 0.594 -10.320 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -2.292 -0.695 -11.424 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.558 0.597 -12.578 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.161 -0.875 -13.780 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.025 0.317 -13.181 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.112 -1.366 -11.085 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.446 -2.532 -12.269 1.00 0.00 H new ATOM 0 HE ARG A 69 1.644 -1.170 -13.567 1.00 0.00 H new ATOM 0 HH11 ARG A 69 1.282 -3.036 -10.570 1.00 0.00 H new ATOM 0 HH12 ARG A 69 2.957 -3.598 -10.576 1.00 0.00 H new ATOM 0 HH21 ARG A 69 3.810 -1.896 -13.573 1.00 0.00 H new ATOM 0 HH22 ARG A 69 4.391 -2.951 -12.281 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.240 3.072 -12.387 1.00 0.00 N ATOM 1070 CA ALA A 70 -0.671 4.160 -13.163 1.00 0.00 C ATOM 1071 C ALA A 70 0.239 5.000 -12.263 1.00 0.00 C ATOM 1072 O ALA A 70 1.234 5.555 -12.726 1.00 0.00 O ATOM 1073 CB ALA A 70 -1.797 4.987 -13.787 1.00 0.00 C ATOM 0 H ALA A 70 -2.260 3.042 -12.378 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.062 3.771 -13.979 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.369 5.803 -14.369 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.397 4.352 -14.439 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.428 5.396 -12.998 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.135 5.066 -10.994 1.00 0.00 N ATOM 1080 CA TRP A 71 0.635 5.828 -10.026 1.00 0.00 C ATOM 1081 C TRP A 71 1.913 5.047 -9.717 1.00 0.00 C ATOM 1082 O TRP A 71 2.979 5.636 -9.547 1.00 0.00 O ATOM 1083 CB TRP A 71 -0.198 6.129 -8.778 1.00 0.00 C ATOM 1084 CG TRP A 71 0.586 6.815 -7.657 1.00 0.00 C ATOM 1085 CD1 TRP A 71 0.915 8.109 -7.553 1.00 0.00 C ATOM 1086 CD2 TRP A 71 1.129 6.184 -6.478 1.00 0.00 C ATOM 1087 NE1 TRP A 71 1.628 8.359 -6.398 1.00 0.00 N ATOM 1088 CE2 TRP A 71 1.762 7.151 -5.723 1.00 0.00 C ATOM 1089 CE3 TRP A 71 1.086 4.842 -6.062 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 2.400 6.878 -4.507 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 1.729 4.585 -4.845 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.371 5.547 -4.074 1.00 0.00 C ATOM 0 H TRP A 71 -0.961 4.604 -10.614 1.00 0.00 H new ATOM 0 HA TRP A 71 0.912 6.800 -10.433 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -1.039 6.762 -9.059 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.614 5.196 -8.398 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.655 8.863 -8.282 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.990 9.263 -6.095 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.596 4.070 -6.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 2.888 7.652 -3.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 1.726 3.569 -4.480 1.00 0.00 H new ATOM 0 HH2 TRP A 71 2.846 5.269 -3.145 1.00 0.00 H new ATOM 1103 N LEU A 72 1.764 3.732 -9.654 1.00 0.00 N ATOM 1104 CA LEU A 72 2.894 2.864 -9.369 1.00 0.00 C ATOM 1105 C LEU A 72 3.946 3.025 -10.468 1.00 0.00 C ATOM 1106 O LEU A 72 5.136 3.145 -10.180 1.00 0.00 O ATOM 1107 CB LEU A 72 2.424 1.420 -9.175 1.00 0.00 C ATOM 1108 CG LEU A 72 1.699 1.122 -7.861 1.00 0.00 C ATOM 1109 CD1 LEU A 72 0.936 -0.201 -7.944 1.00 0.00 C ATOM 1110 CD2 LEU A 72 2.672 1.150 -6.680 1.00 0.00 C ATOM 0 H LEU A 72 0.878 3.247 -9.795 1.00 0.00 H new ATOM 0 HA LEU A 72 3.367 3.151 -8.430 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.761 1.161 -10.000 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.292 0.764 -9.245 1.00 0.00 H new ATOM 0 HG LEU A 72 0.963 1.908 -7.691 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.430 -0.389 -6.997 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.199 -0.146 -8.745 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.635 -1.012 -8.149 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.132 0.935 -5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.447 0.399 -6.830 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.131 2.136 -6.610 1.00 0.00 H new ATOM 1122 N ASP A 73 3.469 3.023 -11.704 1.00 0.00 N ATOM 1123 CA ASP A 73 4.354 3.168 -12.848 1.00 0.00 C ATOM 1124 C ASP A 73 4.817 4.623 -12.948 1.00 0.00 C ATOM 1125 O ASP A 73 5.674 4.951 -13.767 1.00 0.00 O ATOM 1126 CB ASP A 73 3.635 2.810 -14.150 1.00 0.00 C ATOM 1127 CG ASP A 73 4.097 1.509 -14.807 1.00 0.00 C ATOM 1128 OD1 ASP A 73 5.330 1.347 -14.941 1.00 0.00 O ATOM 1129 OD2 ASP A 73 3.208 0.705 -15.162 1.00 0.00 O ATOM 0 H ASP A 73 2.481 2.923 -11.939 1.00 0.00 H new ATOM 0 HA ASP A 73 5.200 2.495 -12.707 1.00 0.00 H new ATOM 0 HB2 ASP A 73 2.566 2.738 -13.949 1.00 0.00 H new ATOM 0 HB3 ASP A 73 3.772 3.626 -14.859 1.00 0.00 H new