USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 334 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -133:sc= -0.0835 (180deg=-0.975) USER MOD Single : A 6 GLN : amide:sc= -2.98! C(o=-3!,f=-2.8!) USER MOD Single : A 16 THR OG1 : rot -97:sc= 0.19 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.088) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 15:sc= -3.65! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.182 15.755 -1.177 1.00 0.00 N ATOM 2 CA MET A 1 -3.902 15.681 -0.415 1.00 0.00 C ATOM 3 C MET A 1 -3.969 14.557 0.624 1.00 0.00 C ATOM 4 O MET A 1 -3.609 13.428 0.355 1.00 0.00 O ATOM 5 CB MET A 1 -3.770 17.039 0.273 1.00 0.00 C ATOM 6 CG MET A 1 -3.547 18.126 -0.780 1.00 0.00 C ATOM 7 SD MET A 1 -1.974 17.831 -1.626 1.00 0.00 S ATOM 8 CE MET A 1 -2.301 18.861 -3.077 1.00 0.00 C ATOM 0 H1 MET A 1 -4.977 15.821 -2.194 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.746 14.901 -0.992 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.717 16.595 -0.877 1.00 0.00 H new ATOM 0 HA MET A 1 -3.050 15.467 -1.060 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.670 17.255 0.849 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.937 17.023 0.976 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.366 18.124 -1.500 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.540 19.109 -0.308 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.444 18.826 -3.749 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.184 18.489 -3.596 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.473 19.890 -2.761 1.00 0.00 H new ATOM 20 N ALA A 2 -4.428 14.858 1.808 1.00 0.00 N ATOM 21 CA ALA A 2 -4.518 13.806 2.862 1.00 0.00 C ATOM 22 C ALA A 2 -5.213 12.561 2.307 1.00 0.00 C ATOM 23 O ALA A 2 -4.913 11.448 2.692 1.00 0.00 O ATOM 24 CB ALA A 2 -5.352 14.434 3.979 1.00 0.00 C ATOM 0 H ALA A 2 -4.744 15.785 2.092 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.537 13.490 3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -5.464 13.720 4.795 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.852 15.330 4.347 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.336 14.701 3.593 1.00 0.00 H new ATOM 30 N GLU A 3 -6.138 12.738 1.404 1.00 0.00 N ATOM 31 CA GLU A 3 -6.852 11.564 0.826 1.00 0.00 C ATOM 32 C GLU A 3 -5.874 10.689 0.035 1.00 0.00 C ATOM 33 O GLU A 3 -6.151 9.545 -0.261 1.00 0.00 O ATOM 34 CB GLU A 3 -7.909 12.160 -0.103 1.00 0.00 C ATOM 35 CG GLU A 3 -9.262 11.501 0.173 1.00 0.00 C ATOM 36 CD GLU A 3 -10.316 12.582 0.423 1.00 0.00 C ATOM 37 OE1 GLU A 3 -10.137 13.351 1.353 1.00 0.00 O ATOM 38 OE2 GLU A 3 -11.284 12.621 -0.317 1.00 0.00 O ATOM 0 H GLU A 3 -6.431 13.645 1.041 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.296 10.931 1.594 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.979 13.237 0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.623 12.005 -1.143 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.556 10.881 -0.674 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.188 10.843 1.039 1.00 0.00 H new ATOM 45 N GLU A 4 -4.733 11.221 -0.308 1.00 0.00 N ATOM 46 CA GLU A 4 -3.739 10.421 -1.078 1.00 0.00 C ATOM 47 C GLU A 4 -3.457 9.100 -0.358 1.00 0.00 C ATOM 48 O GLU A 4 -3.257 8.074 -0.978 1.00 0.00 O ATOM 49 CB GLU A 4 -2.482 11.288 -1.125 1.00 0.00 C ATOM 50 CG GLU A 4 -2.651 12.379 -2.185 1.00 0.00 C ATOM 51 CD GLU A 4 -1.402 12.436 -3.064 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.298 11.620 -3.965 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.570 13.294 -2.821 1.00 0.00 O ATOM 0 H GLU A 4 -4.446 12.175 -0.088 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.094 10.169 -2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.303 11.739 -0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.612 10.673 -1.357 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.530 12.173 -2.797 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.815 13.344 -1.706 1.00 0.00 H new ATOM 60 N ARG A 5 -3.440 9.117 0.946 1.00 0.00 N ATOM 61 CA ARG A 5 -3.172 7.863 1.705 1.00 0.00 C ATOM 62 C ARG A 5 -4.137 6.763 1.262 1.00 0.00 C ATOM 63 O ARG A 5 -3.751 5.635 1.028 1.00 0.00 O ATOM 64 CB ARG A 5 -3.412 8.228 3.169 1.00 0.00 C ATOM 65 CG ARG A 5 -2.072 8.482 3.860 1.00 0.00 C ATOM 66 CD ARG A 5 -1.523 9.843 3.428 1.00 0.00 C ATOM 67 NE ARG A 5 -0.176 9.931 4.055 1.00 0.00 N ATOM 68 CZ ARG A 5 0.190 11.025 4.664 1.00 0.00 C ATOM 69 NH1 ARG A 5 -0.617 11.601 5.512 1.00 0.00 N ATOM 70 NH2 ARG A 5 1.363 11.545 4.426 1.00 0.00 N ATOM 0 H ARG A 5 -3.600 9.945 1.519 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.163 7.487 1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.041 9.116 3.235 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.945 7.422 3.673 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.199 8.456 4.942 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.364 7.694 3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.459 9.916 2.342 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.169 10.654 3.764 1.00 0.00 H new ATOM 0 HE ARG A 5 0.461 9.136 4.008 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.534 11.196 5.699 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.331 12.456 5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.995 11.096 3.763 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.648 12.400 4.903 1.00 0.00 H new ATOM 84 N GLN A 6 -5.391 7.089 1.148 1.00 0.00 N ATOM 85 CA GLN A 6 -6.394 6.073 0.722 1.00 0.00 C ATOM 86 C GLN A 6 -6.129 5.649 -0.723 1.00 0.00 C ATOM 87 O GLN A 6 -5.975 4.482 -1.022 1.00 0.00 O ATOM 88 CB GLN A 6 -7.756 6.767 0.829 1.00 0.00 C ATOM 89 CG GLN A 6 -7.786 7.686 2.053 1.00 0.00 C ATOM 90 CD GLN A 6 -7.086 7.003 3.230 1.00 0.00 C ATOM 91 OE1 GLN A 6 -7.266 5.823 3.457 1.00 0.00 O ATOM 92 NE2 GLN A 6 -6.290 7.699 3.994 1.00 0.00 N ATOM 0 H GLN A 6 -5.768 8.019 1.332 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.350 5.175 1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.949 7.346 -0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.547 6.021 0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.293 8.630 1.823 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.817 7.921 2.318 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.138 8.690 3.804 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.819 7.253 4.781 1.00 0.00 H new ATOM 101 N ASP A 7 -6.083 6.590 -1.624 1.00 0.00 N ATOM 102 CA ASP A 7 -5.835 6.249 -3.050 1.00 0.00 C ATOM 103 C ASP A 7 -4.413 5.714 -3.236 1.00 0.00 C ATOM 104 O ASP A 7 -4.201 4.684 -3.846 1.00 0.00 O ATOM 105 CB ASP A 7 -6.018 7.563 -3.810 1.00 0.00 C ATOM 106 CG ASP A 7 -5.464 7.416 -5.228 1.00 0.00 C ATOM 107 OD1 ASP A 7 -6.212 6.996 -6.095 1.00 0.00 O ATOM 108 OD2 ASP A 7 -4.299 7.723 -5.422 1.00 0.00 O ATOM 0 H ASP A 7 -6.207 7.584 -1.432 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.510 5.472 -3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.074 7.829 -3.847 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.504 8.371 -3.289 1.00 0.00 H new ATOM 113 N ALA A 8 -3.435 6.406 -2.719 1.00 0.00 N ATOM 114 CA ALA A 8 -2.027 5.937 -2.872 1.00 0.00 C ATOM 115 C ALA A 8 -1.907 4.469 -2.455 1.00 0.00 C ATOM 116 O ALA A 8 -1.539 3.618 -3.244 1.00 0.00 O ATOM 117 CB ALA A 8 -1.208 6.829 -1.939 1.00 0.00 C ATOM 0 H ALA A 8 -3.549 7.275 -2.198 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.682 6.001 -3.904 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.157 6.546 -1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.320 7.870 -2.241 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.563 6.708 -0.916 1.00 0.00 H new ATOM 123 N LEU A 9 -2.216 4.160 -1.226 1.00 0.00 N ATOM 124 CA LEU A 9 -2.116 2.743 -0.776 1.00 0.00 C ATOM 125 C LEU A 9 -2.927 1.854 -1.717 1.00 0.00 C ATOM 126 O LEU A 9 -2.522 0.760 -2.049 1.00 0.00 O ATOM 127 CB LEU A 9 -2.695 2.727 0.643 1.00 0.00 C ATOM 128 CG LEU A 9 -4.219 2.605 0.590 1.00 0.00 C ATOM 129 CD1 LEU A 9 -4.611 1.141 0.385 1.00 0.00 C ATOM 130 CD2 LEU A 9 -4.815 3.110 1.906 1.00 0.00 C ATOM 0 H LEU A 9 -2.532 4.823 -0.518 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.093 2.367 -0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.275 1.893 1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.414 3.640 1.169 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.601 3.202 -0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.697 1.057 0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.187 0.778 -0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.229 0.543 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.901 3.024 1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.431 2.512 2.733 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.538 4.154 2.054 1.00 0.00 H new ATOM 142 N ARG A 10 -4.063 2.309 -2.168 1.00 0.00 N ATOM 143 CA ARG A 10 -4.850 1.465 -3.096 1.00 0.00 C ATOM 144 C ARG A 10 -3.991 1.140 -4.310 1.00 0.00 C ATOM 145 O ARG A 10 -3.909 0.004 -4.732 1.00 0.00 O ATOM 146 CB ARG A 10 -6.064 2.300 -3.464 1.00 0.00 C ATOM 147 CG ARG A 10 -7.069 2.202 -2.322 1.00 0.00 C ATOM 148 CD ARG A 10 -7.550 0.751 -2.193 1.00 0.00 C ATOM 149 NE ARG A 10 -8.436 0.535 -3.368 1.00 0.00 N ATOM 150 CZ ARG A 10 -9.732 0.526 -3.216 1.00 0.00 C ATOM 151 NH1 ARG A 10 -10.307 -0.456 -2.576 1.00 0.00 N ATOM 152 NH2 ARG A 10 -10.454 1.499 -3.702 1.00 0.00 N ATOM 0 H ARG A 10 -4.472 3.214 -1.936 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.161 0.514 -2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.776 3.338 -3.630 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.507 1.940 -4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.610 2.529 -1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.916 2.863 -2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.711 0.055 -2.198 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.089 0.595 -1.258 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.030 0.394 -4.293 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.743 -1.216 -2.195 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.320 -0.463 -2.457 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.005 2.267 -4.201 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.467 1.491 -3.583 1.00 0.00 H new ATOM 166 N GLU A 11 -3.303 2.112 -4.850 1.00 0.00 N ATOM 167 CA GLU A 11 -2.413 1.804 -5.994 1.00 0.00 C ATOM 168 C GLU A 11 -1.585 0.597 -5.578 1.00 0.00 C ATOM 169 O GLU A 11 -1.388 -0.340 -6.325 1.00 0.00 O ATOM 170 CB GLU A 11 -1.532 3.041 -6.174 1.00 0.00 C ATOM 171 CG GLU A 11 -0.940 3.047 -7.585 1.00 0.00 C ATOM 172 CD GLU A 11 -1.168 4.416 -8.229 1.00 0.00 C ATOM 173 OE1 GLU A 11 -2.239 4.968 -8.036 1.00 0.00 O ATOM 174 OE2 GLU A 11 -0.268 4.890 -8.903 1.00 0.00 O ATOM 0 H GLU A 11 -3.321 3.087 -4.551 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.934 1.580 -6.925 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.119 3.945 -6.011 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.733 3.042 -5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.127 2.826 -7.544 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.404 2.267 -8.189 1.00 0.00 H new ATOM 181 N PHE A 12 -1.145 0.610 -4.351 1.00 0.00 N ATOM 182 CA PHE A 12 -0.374 -0.533 -3.813 1.00 0.00 C ATOM 183 C PHE A 12 -1.288 -1.740 -3.751 1.00 0.00 C ATOM 184 O PHE A 12 -0.999 -2.789 -4.286 1.00 0.00 O ATOM 185 CB PHE A 12 0.030 -0.103 -2.417 1.00 0.00 C ATOM 186 CG PHE A 12 0.889 -1.166 -1.785 1.00 0.00 C ATOM 187 CD1 PHE A 12 1.713 -1.970 -2.581 1.00 0.00 C ATOM 188 CD2 PHE A 12 0.855 -1.352 -0.400 1.00 0.00 C ATOM 189 CE1 PHE A 12 2.506 -2.958 -1.989 1.00 0.00 C ATOM 190 CE2 PHE A 12 1.646 -2.338 0.193 1.00 0.00 C ATOM 191 CZ PHE A 12 2.473 -3.143 -0.602 1.00 0.00 C ATOM 0 H PHE A 12 -1.291 1.376 -3.694 1.00 0.00 H new ATOM 0 HA PHE A 12 0.494 -0.795 -4.418 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.575 0.840 -2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.858 0.070 -1.808 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.736 -1.827 -3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.216 -0.732 0.212 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.144 -3.578 -2.602 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.621 -2.480 1.263 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.085 -3.906 -0.144 1.00 0.00 H new ATOM 201 N VAL A 13 -2.413 -1.582 -3.119 1.00 0.00 N ATOM 202 CA VAL A 13 -3.375 -2.706 -3.050 1.00 0.00 C ATOM 203 C VAL A 13 -3.530 -3.280 -4.449 1.00 0.00 C ATOM 204 O VAL A 13 -3.871 -4.427 -4.634 1.00 0.00 O ATOM 205 CB VAL A 13 -4.671 -2.086 -2.551 1.00 0.00 C ATOM 206 CG1 VAL A 13 -5.813 -3.095 -2.686 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.479 -1.717 -1.084 1.00 0.00 C ATOM 0 H VAL A 13 -2.706 -0.725 -2.649 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.062 -3.517 -2.393 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.919 -1.201 -3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.739 -2.646 -2.327 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.928 -3.377 -3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.587 -3.982 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.395 -1.269 -0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.245 -2.614 -0.511 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.660 -1.004 -0.992 1.00 0.00 H new ATOM 217 N ALA A 14 -3.238 -2.485 -5.439 1.00 0.00 N ATOM 218 CA ALA A 14 -3.318 -2.973 -6.832 1.00 0.00 C ATOM 219 C ALA A 14 -2.046 -3.758 -7.129 1.00 0.00 C ATOM 220 O ALA A 14 -2.036 -4.703 -7.892 1.00 0.00 O ATOM 221 CB ALA A 14 -3.377 -1.715 -7.691 1.00 0.00 C ATOM 0 H ALA A 14 -2.946 -1.513 -5.337 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.176 -3.619 -7.018 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.438 -1.995 -8.743 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.256 -1.130 -7.420 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.479 -1.119 -7.526 1.00 0.00 H new ATOM 227 N VAL A 15 -0.969 -3.359 -6.509 1.00 0.00 N ATOM 228 CA VAL A 15 0.323 -4.049 -6.711 1.00 0.00 C ATOM 229 C VAL A 15 0.402 -5.274 -5.818 1.00 0.00 C ATOM 230 O VAL A 15 0.722 -6.366 -6.244 1.00 0.00 O ATOM 231 CB VAL A 15 1.368 -3.046 -6.252 1.00 0.00 C ATOM 232 CG1 VAL A 15 2.748 -3.532 -6.667 1.00 0.00 C ATOM 233 CG2 VAL A 15 1.074 -1.685 -6.864 1.00 0.00 C ATOM 0 H VAL A 15 -0.936 -2.571 -5.862 1.00 0.00 H new ATOM 0 HA VAL A 15 0.458 -4.371 -7.744 1.00 0.00 H new ATOM 0 HB VAL A 15 1.339 -2.952 -5.166 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.500 -2.815 -6.339 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.946 -4.501 -6.208 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.788 -3.630 -7.752 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.825 -0.967 -6.533 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.099 -1.762 -7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.087 -1.349 -6.547 1.00 0.00 H new ATOM 243 N THR A 16 0.122 -5.076 -4.568 1.00 0.00 N ATOM 244 CA THR A 16 0.182 -6.198 -3.598 1.00 0.00 C ATOM 245 C THR A 16 -1.176 -6.892 -3.535 1.00 0.00 C ATOM 246 O THR A 16 -1.296 -8.005 -3.064 1.00 0.00 O ATOM 247 CB THR A 16 0.542 -5.526 -2.272 1.00 0.00 C ATOM 248 OG1 THR A 16 1.725 -6.111 -1.749 1.00 0.00 O ATOM 249 CG2 THR A 16 -0.587 -5.684 -1.271 1.00 0.00 C ATOM 0 H THR A 16 -0.149 -4.176 -4.171 1.00 0.00 H new ATOM 0 HA THR A 16 0.905 -6.969 -3.863 1.00 0.00 H new ATOM 0 HB THR A 16 0.705 -4.463 -2.451 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.487 -6.796 -1.089 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.313 -5.200 -0.334 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.492 -5.222 -1.667 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.769 -6.744 -1.092 1.00 0.00 H new ATOM 257 N GLY A 17 -2.203 -6.238 -4.001 1.00 0.00 N ATOM 258 CA GLY A 17 -3.545 -6.857 -3.960 1.00 0.00 C ATOM 259 C GLY A 17 -4.039 -6.862 -2.519 1.00 0.00 C ATOM 260 O GLY A 17 -4.944 -7.591 -2.167 1.00 0.00 O ATOM 0 H GLY A 17 -2.166 -5.303 -4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.236 -6.302 -4.594 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.503 -7.875 -4.348 1.00 0.00 H new ATOM 264 N ALA A 18 -3.446 -6.059 -1.671 1.00 0.00 N ATOM 265 CA ALA A 18 -3.899 -6.050 -0.250 1.00 0.00 C ATOM 266 C ALA A 18 -5.275 -5.399 -0.127 1.00 0.00 C ATOM 267 O ALA A 18 -5.933 -5.109 -1.106 1.00 0.00 O ATOM 268 CB ALA A 18 -2.875 -5.227 0.530 1.00 0.00 C ATOM 0 H ALA A 18 -2.682 -5.421 -1.896 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.976 -7.067 0.134 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.162 -5.190 1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.892 -5.689 0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.839 -4.215 0.128 1.00 0.00 H new ATOM 274 N GLU A 19 -5.699 -5.157 1.079 1.00 0.00 N ATOM 275 CA GLU A 19 -7.005 -4.515 1.305 1.00 0.00 C ATOM 276 C GLU A 19 -6.783 -3.042 1.620 1.00 0.00 C ATOM 277 O GLU A 19 -5.828 -2.688 2.280 1.00 0.00 O ATOM 278 CB GLU A 19 -7.589 -5.241 2.522 1.00 0.00 C ATOM 279 CG GLU A 19 -8.239 -4.239 3.471 1.00 0.00 C ATOM 280 CD GLU A 19 -8.755 -4.967 4.713 1.00 0.00 C ATOM 281 OE1 GLU A 19 -7.953 -5.597 5.382 1.00 0.00 O ATOM 282 OE2 GLU A 19 -9.944 -4.883 4.974 1.00 0.00 O ATOM 0 H GLU A 19 -5.181 -5.384 1.928 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.668 -4.574 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.326 -5.976 2.197 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.801 -5.787 3.041 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.517 -3.475 3.759 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.061 -3.728 2.969 1.00 0.00 H new ATOM 289 N GLU A 20 -7.653 -2.180 1.176 1.00 0.00 N ATOM 290 CA GLU A 20 -7.471 -0.735 1.489 1.00 0.00 C ATOM 291 C GLU A 20 -6.803 -0.608 2.854 1.00 0.00 C ATOM 292 O GLU A 20 -5.858 0.132 3.042 1.00 0.00 O ATOM 293 CB GLU A 20 -8.881 -0.146 1.548 1.00 0.00 C ATOM 294 CG GLU A 20 -9.906 -1.261 1.753 1.00 0.00 C ATOM 295 CD GLU A 20 -11.151 -0.695 2.438 1.00 0.00 C ATOM 296 OE1 GLU A 20 -11.895 0.015 1.779 1.00 0.00 O ATOM 297 OE2 GLU A 20 -11.342 -0.980 3.608 1.00 0.00 O ATOM 0 H GLU A 20 -8.474 -2.409 0.616 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.853 -0.224 0.751 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.949 0.575 2.362 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.098 0.393 0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.176 -1.702 0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.475 -2.057 2.360 1.00 0.00 H new ATOM 304 N ASP A 21 -7.309 -1.335 3.805 1.00 0.00 N ATOM 305 CA ASP A 21 -6.749 -1.288 5.179 1.00 0.00 C ATOM 306 C ASP A 21 -5.486 -2.145 5.322 1.00 0.00 C ATOM 307 O ASP A 21 -4.528 -1.729 5.944 1.00 0.00 O ATOM 308 CB ASP A 21 -7.863 -1.819 6.081 1.00 0.00 C ATOM 309 CG ASP A 21 -8.050 -0.877 7.271 1.00 0.00 C ATOM 310 OD1 ASP A 21 -8.175 0.314 7.045 1.00 0.00 O ATOM 311 OD2 ASP A 21 -8.066 -1.365 8.390 1.00 0.00 O ATOM 0 H ASP A 21 -8.099 -1.969 3.687 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.444 -0.275 5.441 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.793 -1.900 5.518 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.615 -2.821 6.432 1.00 0.00 H new ATOM 316 N ARG A 22 -5.451 -3.330 4.771 1.00 0.00 N ATOM 317 CA ARG A 22 -4.240 -4.154 4.914 1.00 0.00 C ATOM 318 C ARG A 22 -3.039 -3.384 4.404 1.00 0.00 C ATOM 319 O ARG A 22 -2.036 -3.244 5.080 1.00 0.00 O ATOM 320 CB ARG A 22 -4.529 -5.357 4.040 1.00 0.00 C ATOM 321 CG ARG A 22 -4.121 -6.611 4.783 1.00 0.00 C ATOM 322 CD ARG A 22 -2.612 -6.826 4.645 1.00 0.00 C ATOM 323 NE ARG A 22 -2.470 -7.951 3.680 1.00 0.00 N ATOM 324 CZ ARG A 22 -1.879 -9.056 4.046 1.00 0.00 C ATOM 325 NH1 ARG A 22 -2.517 -9.924 4.782 1.00 0.00 N ATOM 326 NH2 ARG A 22 -0.649 -9.292 3.677 1.00 0.00 N ATOM 0 H ARG A 22 -6.209 -3.751 4.234 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.015 -4.433 5.943 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.589 -5.395 3.790 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.982 -5.281 3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.391 -6.525 5.836 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.658 -7.472 4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.117 -5.927 4.278 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.159 -7.070 5.606 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.835 -7.858 2.732 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.477 -9.739 5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.055 -10.787 5.068 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.150 -8.613 3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.187 -10.155 3.963 1.00 0.00 H new ATOM 340 N ALA A 23 -3.137 -2.862 3.224 1.00 0.00 N ATOM 341 CA ALA A 23 -2.005 -2.080 2.689 1.00 0.00 C ATOM 342 C ALA A 23 -1.754 -0.909 3.623 1.00 0.00 C ATOM 343 O ALA A 23 -0.684 -0.755 4.166 1.00 0.00 O ATOM 344 CB ALA A 23 -2.457 -1.590 1.320 1.00 0.00 C ATOM 0 H ALA A 23 -3.947 -2.942 2.610 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.084 -2.657 2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.662 -1.000 0.864 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.684 -2.446 0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.349 -0.973 1.431 1.00 0.00 H new ATOM 350 N ARG A 24 -2.743 -0.094 3.833 1.00 0.00 N ATOM 351 CA ARG A 24 -2.553 1.062 4.744 1.00 0.00 C ATOM 352 C ARG A 24 -1.817 0.611 5.998 1.00 0.00 C ATOM 353 O ARG A 24 -1.078 1.367 6.600 1.00 0.00 O ATOM 354 CB ARG A 24 -3.961 1.543 5.088 1.00 0.00 C ATOM 355 CG ARG A 24 -4.000 3.072 5.070 1.00 0.00 C ATOM 356 CD ARG A 24 -5.305 3.558 5.705 1.00 0.00 C ATOM 357 NE ARG A 24 -4.978 4.890 6.285 1.00 0.00 N ATOM 358 CZ ARG A 24 -5.598 5.305 7.356 1.00 0.00 C ATOM 359 NH1 ARG A 24 -5.816 4.482 8.345 1.00 0.00 N ATOM 360 NH2 ARG A 24 -6.000 6.545 7.437 1.00 0.00 N ATOM 0 H ARG A 24 -3.670 -0.177 3.416 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.961 1.856 4.289 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.678 1.142 4.371 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.252 1.173 6.071 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.146 3.474 5.615 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.924 3.436 4.045 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.100 3.635 4.963 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.651 2.867 6.474 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.270 5.478 5.845 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.502 3.514 8.281 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.301 4.807 9.182 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.829 7.188 6.664 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.485 6.870 8.273 1.00 0.00 H new ATOM 374 N PHE A 25 -1.992 -0.622 6.387 1.00 0.00 N ATOM 375 CA PHE A 25 -1.285 -1.111 7.595 1.00 0.00 C ATOM 376 C PHE A 25 0.210 -1.104 7.327 1.00 0.00 C ATOM 377 O PHE A 25 0.969 -0.374 7.941 1.00 0.00 O ATOM 378 CB PHE A 25 -1.790 -2.539 7.804 1.00 0.00 C ATOM 379 CG PHE A 25 -2.402 -2.662 9.178 1.00 0.00 C ATOM 380 CD1 PHE A 25 -1.661 -2.298 10.310 1.00 0.00 C ATOM 381 CD2 PHE A 25 -3.710 -3.138 9.322 1.00 0.00 C ATOM 382 CE1 PHE A 25 -2.229 -2.413 11.584 1.00 0.00 C ATOM 383 CE2 PHE A 25 -4.277 -3.253 10.597 1.00 0.00 C ATOM 384 CZ PHE A 25 -3.537 -2.890 11.728 1.00 0.00 C ATOM 0 H PHE A 25 -2.590 -1.305 5.922 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.467 -0.494 8.475 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.528 -2.790 7.042 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.967 -3.246 7.696 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.652 -1.929 10.200 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.282 -3.417 8.449 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.658 -2.133 12.457 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.286 -3.622 10.708 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.975 -2.978 12.711 1.00 0.00 H new ATOM 394 N PHE A 26 0.638 -1.902 6.400 1.00 0.00 N ATOM 395 CA PHE A 26 2.078 -1.938 6.088 1.00 0.00 C ATOM 396 C PHE A 26 2.401 -0.972 4.945 1.00 0.00 C ATOM 397 O PHE A 26 3.548 -0.648 4.700 1.00 0.00 O ATOM 398 CB PHE A 26 2.400 -3.402 5.769 1.00 0.00 C ATOM 399 CG PHE A 26 1.962 -3.807 4.383 1.00 0.00 C ATOM 400 CD1 PHE A 26 0.616 -4.087 4.120 1.00 0.00 C ATOM 401 CD2 PHE A 26 2.917 -3.951 3.372 1.00 0.00 C ATOM 402 CE1 PHE A 26 0.225 -4.504 2.840 1.00 0.00 C ATOM 403 CE2 PHE A 26 2.532 -4.374 2.098 1.00 0.00 C ATOM 404 CZ PHE A 26 1.186 -4.650 1.827 1.00 0.00 C ATOM 0 H PHE A 26 0.053 -2.528 5.848 1.00 0.00 H new ATOM 0 HA PHE A 26 2.699 -1.603 6.918 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.473 -3.563 5.868 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.912 -4.045 6.502 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.121 -3.982 4.903 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.955 -3.735 3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.814 -4.713 2.633 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.273 -4.488 1.321 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.888 -4.974 0.841 1.00 0.00 H new ATOM 414 N LEU A 27 1.396 -0.449 4.289 1.00 0.00 N ATOM 415 CA LEU A 27 1.658 0.554 3.222 1.00 0.00 C ATOM 416 C LEU A 27 2.279 1.761 3.905 1.00 0.00 C ATOM 417 O LEU A 27 3.343 2.217 3.551 1.00 0.00 O ATOM 418 CB LEU A 27 0.275 0.911 2.643 1.00 0.00 C ATOM 419 CG LEU A 27 0.376 1.739 1.364 1.00 0.00 C ATOM 420 CD1 LEU A 27 0.089 3.196 1.694 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.761 1.606 0.731 1.00 0.00 C ATOM 0 H LEU A 27 0.414 -0.673 4.447 1.00 0.00 H new ATOM 0 HA LEU A 27 2.322 0.203 2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.277 -0.006 2.436 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.296 1.466 3.388 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.355 1.370 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.159 3.795 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.914 3.284 2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.817 3.554 2.422 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.805 2.206 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.517 1.956 1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.950 0.561 0.485 1.00 0.00 H new ATOM 433 N GLU A 28 1.613 2.256 4.913 1.00 0.00 N ATOM 434 CA GLU A 28 2.134 3.422 5.665 1.00 0.00 C ATOM 435 C GLU A 28 3.311 3.021 6.540 1.00 0.00 C ATOM 436 O GLU A 28 4.325 3.688 6.586 1.00 0.00 O ATOM 437 CB GLU A 28 0.969 3.881 6.525 1.00 0.00 C ATOM 438 CG GLU A 28 0.706 2.877 7.638 1.00 0.00 C ATOM 439 CD GLU A 28 1.605 3.187 8.836 1.00 0.00 C ATOM 440 OE1 GLU A 28 1.978 4.339 8.991 1.00 0.00 O ATOM 441 OE2 GLU A 28 1.907 2.268 9.579 1.00 0.00 O ATOM 0 H GLU A 28 0.720 1.894 5.248 1.00 0.00 H new ATOM 0 HA GLU A 28 2.495 4.207 5.000 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.187 4.859 6.953 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.076 3.994 5.910 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.341 2.917 7.937 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.897 1.865 7.280 1.00 0.00 H new ATOM 448 N SER A 29 3.184 1.934 7.229 1.00 0.00 N ATOM 449 CA SER A 29 4.295 1.477 8.102 1.00 0.00 C ATOM 450 C SER A 29 5.613 1.620 7.350 1.00 0.00 C ATOM 451 O SER A 29 6.642 1.934 7.915 1.00 0.00 O ATOM 452 CB SER A 29 3.991 0.020 8.376 1.00 0.00 C ATOM 453 OG SER A 29 4.588 -0.367 9.608 1.00 0.00 O ATOM 0 H SER A 29 2.357 1.337 7.228 1.00 0.00 H new ATOM 0 HA SER A 29 4.381 2.052 9.024 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.913 -0.136 8.418 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.372 -0.600 7.565 1.00 0.00 H new ATOM 0 HG SER A 29 4.389 -1.310 9.786 1.00 0.00 H new ATOM 459 N ALA A 30 5.577 1.384 6.073 1.00 0.00 N ATOM 460 CA ALA A 30 6.807 1.493 5.250 1.00 0.00 C ATOM 461 C ALA A 30 6.862 2.846 4.528 1.00 0.00 C ATOM 462 O ALA A 30 7.729 3.090 3.713 1.00 0.00 O ATOM 463 CB ALA A 30 6.693 0.359 4.240 1.00 0.00 C ATOM 0 H ALA A 30 4.738 1.117 5.558 1.00 0.00 H new ATOM 0 HA ALA A 30 7.712 1.427 5.854 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.566 0.365 3.587 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.640 -0.594 4.767 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.791 0.493 3.642 1.00 0.00 H new ATOM 469 N GLY A 31 5.936 3.719 4.811 1.00 0.00 N ATOM 470 CA GLY A 31 5.920 5.044 4.139 1.00 0.00 C ATOM 471 C GLY A 31 5.032 4.956 2.898 1.00 0.00 C ATOM 472 O GLY A 31 5.347 5.485 1.850 1.00 0.00 O ATOM 0 H GLY A 31 5.185 3.568 5.484 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.543 5.808 4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.932 5.338 3.859 1.00 0.00 H new ATOM 476 N TRP A 32 3.933 4.264 3.018 1.00 0.00 N ATOM 477 CA TRP A 32 3.006 4.078 1.888 1.00 0.00 C ATOM 478 C TRP A 32 3.790 3.964 0.591 1.00 0.00 C ATOM 479 O TRP A 32 3.333 4.341 -0.470 1.00 0.00 O ATOM 480 CB TRP A 32 2.074 5.277 1.878 1.00 0.00 C ATOM 481 CG TRP A 32 1.748 5.722 3.272 1.00 0.00 C ATOM 482 CD1 TRP A 32 2.630 6.207 4.178 1.00 0.00 C ATOM 483 CD2 TRP A 32 0.442 5.743 3.921 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.948 6.499 5.348 1.00 0.00 N ATOM 485 CE2 TRP A 32 0.598 6.238 5.234 1.00 0.00 C ATOM 486 CE3 TRP A 32 -0.850 5.377 3.501 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -0.486 6.368 6.101 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -1.944 5.508 4.371 1.00 0.00 C ATOM 489 CH2 TRP A 32 -1.762 6.002 5.669 1.00 0.00 C ATOM 0 H TRP A 32 3.639 3.810 3.883 1.00 0.00 H new ATOM 0 HA TRP A 32 2.426 3.161 1.990 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.538 6.097 1.331 1.00 0.00 H new ATOM 0 HB3 TRP A 32 1.155 5.022 1.351 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.689 6.343 4.015 1.00 0.00 H new ATOM 0 HE1 TRP A 32 2.390 6.863 6.192 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.001 4.993 2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.339 6.750 7.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -2.932 5.226 4.037 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.607 6.100 6.334 1.00 0.00 H new ATOM 500 N ASP A 33 4.968 3.426 0.679 1.00 0.00 N ATOM 501 CA ASP A 33 5.805 3.255 -0.540 1.00 0.00 C ATOM 502 C ASP A 33 5.472 1.916 -1.202 1.00 0.00 C ATOM 503 O ASP A 33 5.024 0.989 -0.556 1.00 0.00 O ATOM 504 CB ASP A 33 7.247 3.273 -0.040 1.00 0.00 C ATOM 505 CG ASP A 33 8.147 3.912 -1.098 1.00 0.00 C ATOM 506 OD1 ASP A 33 7.643 4.706 -1.877 1.00 0.00 O ATOM 507 OD2 ASP A 33 9.325 3.599 -1.114 1.00 0.00 O ATOM 0 H ASP A 33 5.392 3.095 1.545 1.00 0.00 H new ATOM 0 HA ASP A 33 5.633 4.034 -1.283 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.312 3.832 0.894 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.582 2.258 0.172 1.00 0.00 H new ATOM 512 N LEU A 34 5.672 1.807 -2.486 1.00 0.00 N ATOM 513 CA LEU A 34 5.348 0.529 -3.182 1.00 0.00 C ATOM 514 C LEU A 34 6.576 -0.387 -3.241 1.00 0.00 C ATOM 515 O LEU A 34 6.469 -1.590 -3.118 1.00 0.00 O ATOM 516 CB LEU A 34 4.923 0.950 -4.590 1.00 0.00 C ATOM 517 CG LEU A 34 3.509 1.546 -4.562 1.00 0.00 C ATOM 518 CD1 LEU A 34 2.481 0.439 -4.790 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.242 2.209 -3.205 1.00 0.00 C ATOM 0 H LEU A 34 6.045 2.545 -3.083 1.00 0.00 H new ATOM 0 HA LEU A 34 4.570 -0.033 -2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.626 1.683 -4.986 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.949 0.089 -5.258 1.00 0.00 H new ATOM 0 HG LEU A 34 3.427 2.294 -5.350 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.478 0.864 -4.770 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.658 -0.028 -5.759 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.573 -0.311 -4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.236 2.628 -3.197 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.332 1.466 -2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.968 3.005 -3.040 1.00 0.00 H new ATOM 531 N GLN A 35 7.738 0.172 -3.438 1.00 0.00 N ATOM 532 CA GLN A 35 8.968 -0.668 -3.517 1.00 0.00 C ATOM 533 C GLN A 35 9.142 -1.505 -2.245 1.00 0.00 C ATOM 534 O GLN A 35 9.158 -2.719 -2.287 1.00 0.00 O ATOM 535 CB GLN A 35 10.117 0.331 -3.661 1.00 0.00 C ATOM 536 CG GLN A 35 10.521 0.435 -5.133 1.00 0.00 C ATOM 537 CD GLN A 35 12.035 0.255 -5.261 1.00 0.00 C ATOM 538 OE1 GLN A 35 12.697 1.035 -5.915 1.00 0.00 O ATOM 539 NE2 GLN A 35 12.614 -0.748 -4.660 1.00 0.00 N ATOM 0 H GLN A 35 7.890 1.175 -3.548 1.00 0.00 H new ATOM 0 HA GLN A 35 8.926 -1.373 -4.347 1.00 0.00 H new ATOM 0 HB2 GLN A 35 9.812 1.308 -3.287 1.00 0.00 H new ATOM 0 HB3 GLN A 35 10.969 0.011 -3.061 1.00 0.00 H new ATOM 0 HG2 GLN A 35 10.003 -0.325 -5.718 1.00 0.00 H new ATOM 0 HG3 GLN A 35 10.224 1.404 -5.535 1.00 0.00 H new ATOM 0 HE21 GLN A 35 12.058 -1.403 -4.111 1.00 0.00 H new ATOM 0 HE22 GLN A 35 13.623 -0.877 -4.740 1.00 0.00 H new ATOM 548 N ILE A 36 9.285 -0.866 -1.115 1.00 0.00 N ATOM 549 CA ILE A 36 9.470 -1.623 0.157 1.00 0.00 C ATOM 550 C ILE A 36 8.215 -2.417 0.502 1.00 0.00 C ATOM 551 O ILE A 36 8.241 -3.625 0.633 1.00 0.00 O ATOM 552 CB ILE A 36 9.720 -0.556 1.223 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.657 -1.201 2.608 1.00 0.00 C ATOM 554 CG2 ILE A 36 8.662 0.545 1.130 1.00 0.00 C ATOM 555 CD1 ILE A 36 10.127 -0.197 3.662 1.00 0.00 C ATOM 0 H ILE A 36 9.282 0.149 -1.018 1.00 0.00 H new ATOM 0 HA ILE A 36 10.289 -2.338 0.083 1.00 0.00 H new ATOM 0 HB ILE A 36 10.704 -0.117 1.061 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.638 -1.522 2.825 1.00 0.00 H new ATOM 0 HG13 ILE A 36 10.284 -2.092 2.634 1.00 0.00 H new ATOM 0 HG21 ILE A 36 8.852 1.298 1.895 1.00 0.00 H new ATOM 0 HG22 ILE A 36 8.706 1.009 0.145 1.00 0.00 H new ATOM 0 HG23 ILE A 36 7.673 0.113 1.284 1.00 0.00 H new ATOM 0 HD11 ILE A 36 10.082 -0.658 4.649 1.00 0.00 H new ATOM 0 HD12 ILE A 36 11.153 0.102 3.448 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.482 0.681 3.641 1.00 0.00 H new ATOM 567 N ALA A 37 7.120 -1.739 0.655 1.00 0.00 N ATOM 568 CA ALA A 37 5.849 -2.436 0.999 1.00 0.00 C ATOM 569 C ALA A 37 5.724 -3.701 0.157 1.00 0.00 C ATOM 570 O ALA A 37 5.287 -4.738 0.623 1.00 0.00 O ATOM 571 CB ALA A 37 4.740 -1.443 0.647 1.00 0.00 C ATOM 0 H ALA A 37 7.045 -0.726 0.557 1.00 0.00 H new ATOM 0 HA ALA A 37 5.801 -2.733 2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.770 -1.886 0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.868 -0.532 1.232 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.790 -1.203 -0.415 1.00 0.00 H new ATOM 577 N LEU A 38 6.119 -3.624 -1.080 1.00 0.00 N ATOM 578 CA LEU A 38 6.039 -4.817 -1.961 1.00 0.00 C ATOM 579 C LEU A 38 6.991 -5.900 -1.454 1.00 0.00 C ATOM 580 O LEU A 38 6.593 -7.018 -1.194 1.00 0.00 O ATOM 581 CB LEU A 38 6.469 -4.326 -3.344 1.00 0.00 C ATOM 582 CG LEU A 38 5.245 -3.829 -4.111 1.00 0.00 C ATOM 583 CD1 LEU A 38 5.682 -3.256 -5.460 1.00 0.00 C ATOM 584 CD2 LEU A 38 4.283 -4.997 -4.340 1.00 0.00 C ATOM 0 H LEU A 38 6.495 -2.784 -1.520 1.00 0.00 H new ATOM 0 HA LEU A 38 5.039 -5.251 -1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.200 -3.524 -3.246 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.953 -5.133 -3.894 1.00 0.00 H new ATOM 0 HG LEU A 38 4.745 -3.051 -3.534 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.807 -2.902 -6.006 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.369 -2.425 -5.297 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.182 -4.032 -6.040 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.408 -4.646 -4.887 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.785 -5.774 -4.917 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.970 -5.405 -3.379 1.00 0.00 H new ATOM 596 N ALA A 39 8.245 -5.574 -1.303 1.00 0.00 N ATOM 597 CA ALA A 39 9.216 -6.585 -0.802 1.00 0.00 C ATOM 598 C ALA A 39 8.622 -7.309 0.407 1.00 0.00 C ATOM 599 O ALA A 39 8.826 -8.491 0.599 1.00 0.00 O ATOM 600 CB ALA A 39 10.453 -5.782 -0.398 1.00 0.00 C ATOM 0 H ALA A 39 8.638 -4.654 -1.504 1.00 0.00 H new ATOM 0 HA ALA A 39 9.456 -7.343 -1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 39 11.218 -6.459 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.840 -5.249 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.184 -5.065 0.378 1.00 0.00 H new ATOM 606 N SER A 40 7.884 -6.605 1.223 1.00 0.00 N ATOM 607 CA SER A 40 7.272 -7.248 2.416 1.00 0.00 C ATOM 608 C SER A 40 6.291 -8.330 1.979 1.00 0.00 C ATOM 609 O SER A 40 6.461 -9.495 2.279 1.00 0.00 O ATOM 610 CB SER A 40 6.546 -6.123 3.150 1.00 0.00 C ATOM 611 OG SER A 40 5.938 -6.645 4.324 1.00 0.00 O ATOM 0 H SER A 40 7.680 -5.612 1.113 1.00 0.00 H new ATOM 0 HA SER A 40 8.013 -7.730 3.054 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.248 -5.331 3.411 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.791 -5.678 2.502 1.00 0.00 H new ATOM 0 HG SER A 40 5.472 -5.925 4.799 1.00 0.00 H new ATOM 617 N PHE A 41 5.275 -7.960 1.258 1.00 0.00 N ATOM 618 CA PHE A 41 4.299 -8.944 0.785 1.00 0.00 C ATOM 619 C PHE A 41 5.007 -10.202 0.288 1.00 0.00 C ATOM 620 O PHE A 41 4.690 -11.307 0.678 1.00 0.00 O ATOM 621 CB PHE A 41 3.651 -8.201 -0.360 1.00 0.00 C ATOM 622 CG PHE A 41 2.187 -8.090 -0.094 1.00 0.00 C ATOM 623 CD1 PHE A 41 1.768 -7.372 1.019 1.00 0.00 C ATOM 624 CD2 PHE A 41 1.254 -8.693 -0.942 1.00 0.00 C ATOM 625 CE1 PHE A 41 0.417 -7.248 1.298 1.00 0.00 C ATOM 626 CE2 PHE A 41 -0.112 -8.569 -0.666 1.00 0.00 C ATOM 627 CZ PHE A 41 -0.531 -7.843 0.457 1.00 0.00 C ATOM 0 H PHE A 41 5.086 -6.998 0.977 1.00 0.00 H new ATOM 0 HA PHE A 41 3.597 -9.284 1.546 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.092 -7.210 -0.464 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.825 -8.728 -1.298 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.497 -6.910 1.668 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.585 -9.251 -1.805 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.094 -6.692 2.166 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.841 -9.031 -1.316 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.584 -7.743 0.674 1.00 0.00 H new ATOM 637 N TYR A 42 5.959 -10.034 -0.583 1.00 0.00 N ATOM 638 CA TYR A 42 6.691 -11.202 -1.128 1.00 0.00 C ATOM 639 C TYR A 42 7.550 -11.849 -0.039 1.00 0.00 C ATOM 640 O TYR A 42 7.523 -13.048 0.157 1.00 0.00 O ATOM 641 CB TYR A 42 7.570 -10.621 -2.235 1.00 0.00 C ATOM 642 CG TYR A 42 6.729 -9.769 -3.161 1.00 0.00 C ATOM 643 CD1 TYR A 42 5.328 -9.821 -3.091 1.00 0.00 C ATOM 644 CD2 TYR A 42 7.350 -8.925 -4.088 1.00 0.00 C ATOM 645 CE1 TYR A 42 4.554 -9.027 -3.947 1.00 0.00 C ATOM 646 CE2 TYR A 42 6.574 -8.131 -4.943 1.00 0.00 C ATOM 647 CZ TYR A 42 5.177 -8.182 -4.872 1.00 0.00 C ATOM 648 OH TYR A 42 4.414 -7.400 -5.715 1.00 0.00 O ATOM 0 H TYR A 42 6.262 -9.129 -0.942 1.00 0.00 H new ATOM 0 HA TYR A 42 6.022 -11.979 -1.498 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.370 -10.022 -1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.044 -11.426 -2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.847 -10.473 -2.377 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.428 -8.885 -4.145 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.476 -9.067 -3.893 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.054 -7.479 -5.658 1.00 0.00 H new ATOM 0 HH TYR A 42 3.491 -7.370 -5.387 1.00 0.00 H new ATOM 658 N GLU A 43 8.315 -11.063 0.667 1.00 0.00 N ATOM 659 CA GLU A 43 9.181 -11.625 1.737 1.00 0.00 C ATOM 660 C GLU A 43 8.400 -11.774 3.032 1.00 0.00 C ATOM 661 O GLU A 43 8.948 -11.947 4.102 1.00 0.00 O ATOM 662 CB GLU A 43 10.295 -10.610 1.909 1.00 0.00 C ATOM 663 CG GLU A 43 11.009 -10.396 0.573 1.00 0.00 C ATOM 664 CD GLU A 43 12.476 -10.809 0.704 1.00 0.00 C ATOM 665 OE1 GLU A 43 12.759 -11.982 0.523 1.00 0.00 O ATOM 666 OE2 GLU A 43 13.291 -9.945 0.982 1.00 0.00 O ATOM 0 H GLU A 43 8.377 -10.052 0.547 1.00 0.00 H new ATOM 0 HA GLU A 43 9.559 -12.615 1.480 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.887 -9.666 2.270 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.004 -10.958 2.660 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.524 -10.982 -0.208 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.940 -9.350 0.276 1.00 0.00 H new ATOM 673 N ASP A 44 7.127 -11.706 2.919 1.00 0.00 N ATOM 674 CA ASP A 44 6.245 -11.835 4.116 1.00 0.00 C ATOM 675 C ASP A 44 6.248 -13.280 4.622 1.00 0.00 C ATOM 676 O ASP A 44 5.976 -13.543 5.776 1.00 0.00 O ATOM 677 CB ASP A 44 4.851 -11.443 3.624 1.00 0.00 C ATOM 678 CG ASP A 44 3.841 -11.613 4.761 1.00 0.00 C ATOM 679 OD1 ASP A 44 3.398 -12.730 4.970 1.00 0.00 O ATOM 680 OD2 ASP A 44 3.529 -10.623 5.402 1.00 0.00 O ATOM 0 H ASP A 44 6.634 -11.564 2.037 1.00 0.00 H new ATOM 0 HA ASP A 44 6.577 -11.208 4.943 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.854 -10.410 3.277 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.566 -12.064 2.774 1.00 0.00 H new ATOM 685 N GLY A 45 6.556 -14.217 3.769 1.00 0.00 N ATOM 686 CA GLY A 45 6.577 -15.643 4.203 1.00 0.00 C ATOM 687 C GLY A 45 6.729 -16.549 2.979 1.00 0.00 C ATOM 688 O GLY A 45 5.795 -17.204 2.560 1.00 0.00 O ATOM 0 H GLY A 45 6.794 -14.058 2.790 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.401 -15.811 4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 45 5.657 -15.885 4.736 1.00 0.00 H new ATOM 692 N GLY A 46 7.899 -16.590 2.402 1.00 0.00 N ATOM 693 CA GLY A 46 8.109 -17.453 1.206 1.00 0.00 C ATOM 694 C GLY A 46 6.954 -17.254 0.222 1.00 0.00 C ATOM 695 O GLY A 46 6.157 -18.167 0.083 1.00 0.00 O ATOM 696 OXT GLY A 46 6.887 -16.193 -0.375 1.00 0.00 O ATOM 0 H GLY A 46 8.718 -16.064 2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.056 -17.204 0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.169 -18.499 1.506 1.00 0.00 H new TER 700 GLY A 46