USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 470 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 46 CYS SG : rot 180:sc= -1.81 USER MOD Set 1.2: A 50 MET CE :methyl -178:sc= 0 (180deg=0) USER MOD Set 2.1: A 26 GLN : amide:sc= -0.154 X(o=-1.3,f=-1.3) USER MOD Set 2.2: A 29 GLN : amide:sc= -1.12 X(o=-1.3,f=-0.9) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 155:sc= -0.213 (180deg=-1.55!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.915 X(o=-0.91,f=-0.58) USER MOD Single : A 6 TYR OH : rot 180:sc= -0.217 USER MOD Single : A 8 THR OG1 : rot 80:sc= 1.15 USER MOD Single : A 10 SER OG : rot -2:sc= 0.175 USER MOD Single : A 16 SER OG : rot -160:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -129:sc= -1.28 (180deg=-3.51!) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 23 GLN : amide:sc= -1.65! C(o=-1.7!,f=-4.3!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.125 F(o=-1.5,f=-0.12) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.107 F(o=-1.7,f=-0.11) USER MOD Single : A 36 CYS SG : rot 180:sc= -1.38 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 24.677 2.367 1.419 1.00 0.00 N ATOM 2 CA MET A 1 23.745 3.500 1.640 1.00 0.00 C ATOM 3 C MET A 1 24.350 4.508 2.609 1.00 0.00 C ATOM 4 O MET A 1 24.953 4.160 3.605 1.00 0.00 O ATOM 5 CB MET A 1 22.482 2.881 2.231 1.00 0.00 C ATOM 6 CG MET A 1 22.831 2.091 3.485 1.00 0.00 C ATOM 7 SD MET A 1 21.330 1.347 4.167 1.00 0.00 S ATOM 8 CE MET A 1 22.103 0.517 5.577 1.00 0.00 C ATOM 0 H1 MET A 1 24.138 1.525 1.131 1.00 0.00 H new ATOM 0 H2 MET A 1 25.355 2.616 0.671 1.00 0.00 H new ATOM 0 H3 MET A 1 25.192 2.164 2.300 1.00 0.00 H new ATOM 0 HA MET A 1 23.536 4.037 0.715 1.00 0.00 H new ATOM 0 HB2 MET A 1 21.762 3.663 2.472 1.00 0.00 H new ATOM 0 HB3 MET A 1 22.010 2.227 1.498 1.00 0.00 H new ATOM 0 HG2 MET A 1 23.559 1.315 3.248 1.00 0.00 H new ATOM 0 HG3 MET A 1 23.293 2.746 4.224 1.00 0.00 H new ATOM 0 HE1 MET A 1 21.342 -0.015 6.148 1.00 0.00 H new ATOM 0 HE2 MET A 1 22.849 -0.192 5.218 1.00 0.00 H new ATOM 0 HE3 MET A 1 22.584 1.257 6.216 1.00 0.00 H new ATOM 20 N ASP A 2 24.184 5.756 2.310 1.00 0.00 N ATOM 21 CA ASP A 2 24.733 6.827 3.191 1.00 0.00 C ATOM 22 C ASP A 2 24.088 8.171 2.840 1.00 0.00 C ATOM 23 O ASP A 2 23.769 8.962 3.704 1.00 0.00 O ATOM 24 CB ASP A 2 26.232 6.857 2.897 1.00 0.00 C ATOM 25 CG ASP A 2 26.457 7.168 1.417 1.00 0.00 C ATOM 26 OD1 ASP A 2 25.996 6.395 0.593 1.00 0.00 O ATOM 27 OD2 ASP A 2 27.084 8.174 1.132 1.00 0.00 O ATOM 0 H ASP A 2 23.687 6.091 1.485 1.00 0.00 H new ATOM 0 HA ASP A 2 24.533 6.640 4.246 1.00 0.00 H new ATOM 0 HB2 ASP A 2 26.719 7.610 3.516 1.00 0.00 H new ATOM 0 HB3 ASP A 2 26.682 5.897 3.150 1.00 0.00 H new ATOM 32 N LYS A 3 23.890 8.430 1.577 1.00 0.00 N ATOM 33 CA LYS A 3 23.260 9.718 1.170 1.00 0.00 C ATOM 34 C LYS A 3 21.860 9.461 0.624 1.00 0.00 C ATOM 35 O LYS A 3 20.951 10.239 0.833 1.00 0.00 O ATOM 36 CB LYS A 3 24.174 10.292 0.084 1.00 0.00 C ATOM 37 CG LYS A 3 24.197 9.356 -1.129 1.00 0.00 C ATOM 38 CD LYS A 3 25.113 9.941 -2.207 1.00 0.00 C ATOM 39 CE LYS A 3 25.167 8.986 -3.401 1.00 0.00 C ATOM 40 NZ LYS A 3 26.091 9.636 -4.373 1.00 0.00 N ATOM 0 H LYS A 3 24.137 7.806 0.809 1.00 0.00 H new ATOM 0 HA LYS A 3 23.153 10.410 2.005 1.00 0.00 H new ATOM 0 HB2 LYS A 3 23.822 11.279 -0.215 1.00 0.00 H new ATOM 0 HB3 LYS A 3 25.183 10.418 0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 3 24.550 8.368 -0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 3 23.189 9.229 -1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 3 24.743 10.916 -2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 3 26.114 10.095 -1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 3 25.534 8.003 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 3 24.178 8.839 -3.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 26.179 9.039 -5.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 25.713 10.566 -4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 27.027 9.756 -3.935 1.00 0.00 H new ATOM 54 N VAL A 4 21.667 8.368 -0.056 1.00 0.00 N ATOM 55 CA VAL A 4 20.312 8.069 -0.590 1.00 0.00 C ATOM 56 C VAL A 4 19.330 7.858 0.572 1.00 0.00 C ATOM 57 O VAL A 4 18.133 7.820 0.380 1.00 0.00 O ATOM 58 CB VAL A 4 20.477 6.783 -1.401 1.00 0.00 C ATOM 59 CG1 VAL A 4 20.991 5.668 -0.488 1.00 0.00 C ATOM 60 CG2 VAL A 4 19.126 6.376 -1.994 1.00 0.00 C ATOM 0 H VAL A 4 22.384 7.673 -0.264 1.00 0.00 H new ATOM 0 HA VAL A 4 19.916 8.880 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 4 21.191 6.951 -2.207 1.00 0.00 H new ATOM 0 HG11 VAL A 4 21.109 4.751 -1.065 1.00 0.00 H new ATOM 0 HG12 VAL A 4 21.953 5.958 -0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 4 20.277 5.500 0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 4 19.244 5.459 -2.572 1.00 0.00 H new ATOM 0 HG22 VAL A 4 18.411 6.208 -1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 4 18.760 7.171 -2.644 1.00 0.00 H new ATOM 70 N GLN A 5 19.827 7.711 1.777 1.00 0.00 N ATOM 71 CA GLN A 5 18.912 7.494 2.930 1.00 0.00 C ATOM 72 C GLN A 5 18.209 8.796 3.332 1.00 0.00 C ATOM 73 O GLN A 5 17.013 8.806 3.554 1.00 0.00 O ATOM 74 CB GLN A 5 19.793 6.965 4.072 1.00 0.00 C ATOM 75 CG GLN A 5 20.827 8.022 4.487 1.00 0.00 C ATOM 76 CD GLN A 5 21.759 7.474 5.582 1.00 0.00 C ATOM 77 OE1 GLN A 5 22.651 8.169 6.023 1.00 0.00 O ATOM 78 NE2 GLN A 5 21.601 6.260 6.050 1.00 0.00 N ATOM 0 H GLN A 5 20.821 7.732 2.006 1.00 0.00 H new ATOM 0 HA GLN A 5 18.120 6.788 2.680 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.171 6.701 4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.302 6.055 3.755 1.00 0.00 H new ATOM 0 HG2 GLN A 5 21.415 8.322 3.620 1.00 0.00 H new ATOM 0 HG3 GLN A 5 20.316 8.914 4.850 1.00 0.00 H new ATOM 0 HE21 GLN A 5 20.855 5.667 5.687 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.224 5.909 6.777 1.00 0.00 H new ATOM 87 N TYR A 6 18.918 9.893 3.436 1.00 0.00 N ATOM 88 CA TYR A 6 18.234 11.151 3.827 1.00 0.00 C ATOM 89 C TYR A 6 17.687 11.836 2.575 1.00 0.00 C ATOM 90 O TYR A 6 16.632 12.439 2.599 1.00 0.00 O ATOM 91 CB TYR A 6 19.261 12.029 4.574 1.00 0.00 C ATOM 92 CG TYR A 6 20.215 12.738 3.631 1.00 0.00 C ATOM 93 CD1 TYR A 6 21.243 12.046 2.976 1.00 0.00 C ATOM 94 CD2 TYR A 6 20.060 14.116 3.419 1.00 0.00 C ATOM 95 CE1 TYR A 6 22.113 12.735 2.117 1.00 0.00 C ATOM 96 CE2 TYR A 6 20.926 14.799 2.562 1.00 0.00 C ATOM 97 CZ TYR A 6 21.953 14.109 1.911 1.00 0.00 C ATOM 98 OH TYR A 6 22.809 14.783 1.065 1.00 0.00 O ATOM 0 H TYR A 6 19.922 9.967 3.269 1.00 0.00 H new ATOM 0 HA TYR A 6 17.387 10.964 4.487 1.00 0.00 H new ATOM 0 HB2 TYR A 6 18.732 12.769 5.175 1.00 0.00 H new ATOM 0 HB3 TYR A 6 19.832 11.407 5.264 1.00 0.00 H new ATOM 0 HD1 TYR A 6 21.365 10.984 3.132 1.00 0.00 H new ATOM 0 HD2 TYR A 6 19.267 14.651 3.921 1.00 0.00 H new ATOM 0 HE1 TYR A 6 22.907 12.203 1.614 1.00 0.00 H new ATOM 0 HE2 TYR A 6 20.802 15.860 2.402 1.00 0.00 H new ATOM 0 HH TYR A 6 22.559 15.730 1.033 1.00 0.00 H new ATOM 108 N LEU A 7 18.374 11.724 1.469 1.00 0.00 N ATOM 109 CA LEU A 7 17.855 12.347 0.219 1.00 0.00 C ATOM 110 C LEU A 7 16.466 11.785 -0.097 1.00 0.00 C ATOM 111 O LEU A 7 15.575 12.502 -0.510 1.00 0.00 O ATOM 112 CB LEU A 7 18.845 11.959 -0.879 1.00 0.00 C ATOM 113 CG LEU A 7 20.192 12.626 -0.617 1.00 0.00 C ATOM 114 CD1 LEU A 7 21.184 12.223 -1.710 1.00 0.00 C ATOM 115 CD2 LEU A 7 20.015 14.146 -0.623 1.00 0.00 C ATOM 0 H LEU A 7 19.263 11.233 1.378 1.00 0.00 H new ATOM 0 HA LEU A 7 17.762 13.429 0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.964 10.876 -0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.461 12.264 -1.852 1.00 0.00 H new ATOM 0 HG LEU A 7 20.574 12.307 0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.146 12.700 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.309 11.140 -1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 7 20.805 12.541 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.976 14.625 -0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.634 14.464 -1.593 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.309 14.433 0.156 1.00 0.00 H new ATOM 127 N THR A 8 16.273 10.506 0.091 1.00 0.00 N ATOM 128 CA THR A 8 14.945 9.900 -0.202 1.00 0.00 C ATOM 129 C THR A 8 13.915 10.360 0.832 1.00 0.00 C ATOM 130 O THR A 8 12.788 10.673 0.503 1.00 0.00 O ATOM 131 CB THR A 8 15.166 8.392 -0.099 1.00 0.00 C ATOM 132 OG1 THR A 8 16.170 7.999 -1.023 1.00 0.00 O ATOM 133 CG2 THR A 8 13.864 7.658 -0.419 1.00 0.00 C ATOM 0 H THR A 8 16.980 9.856 0.435 1.00 0.00 H new ATOM 0 HA THR A 8 14.566 10.191 -1.182 1.00 0.00 H new ATOM 0 HB THR A 8 15.482 8.141 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.054 8.201 -0.651 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.025 6.583 -0.345 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.093 7.959 0.290 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.545 7.908 -1.431 1.00 0.00 H new ATOM 141 N ARG A 9 14.296 10.409 2.079 1.00 0.00 N ATOM 142 CA ARG A 9 13.344 10.854 3.137 1.00 0.00 C ATOM 143 C ARG A 9 12.734 12.203 2.759 1.00 0.00 C ATOM 144 O ARG A 9 11.553 12.429 2.916 1.00 0.00 O ATOM 145 CB ARG A 9 14.194 10.980 4.393 1.00 0.00 C ATOM 146 CG ARG A 9 13.338 11.493 5.552 1.00 0.00 C ATOM 147 CD ARG A 9 14.205 11.605 6.812 1.00 0.00 C ATOM 148 NE ARG A 9 13.299 12.129 7.872 1.00 0.00 N ATOM 149 CZ ARG A 9 12.751 13.308 7.744 1.00 0.00 C ATOM 150 NH1 ARG A 9 13.395 14.373 8.137 1.00 0.00 N ATOM 151 NH2 ARG A 9 11.561 13.422 7.224 1.00 0.00 N ATOM 0 H ARG A 9 15.227 10.160 2.412 1.00 0.00 H new ATOM 0 HA ARG A 9 12.515 10.160 3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 9 14.626 10.012 4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 9 15.025 11.662 4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.912 12.465 5.302 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.503 10.815 5.730 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.618 10.636 7.092 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.049 12.276 6.650 1.00 0.00 H new ATOM 0 HE ARG A 9 13.106 11.566 8.700 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.326 14.285 8.544 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.967 15.294 8.037 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.057 12.590 6.917 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.134 14.343 7.125 1.00 0.00 H new ATOM 165 N SER A 10 13.536 13.098 2.257 1.00 0.00 N ATOM 166 CA SER A 10 13.013 14.431 1.863 1.00 0.00 C ATOM 167 C SER A 10 12.449 14.387 0.437 1.00 0.00 C ATOM 168 O SER A 10 11.840 15.332 -0.025 1.00 0.00 O ATOM 169 CB SER A 10 14.220 15.363 1.935 1.00 0.00 C ATOM 170 OG SER A 10 15.220 14.905 1.034 1.00 0.00 O ATOM 0 H SER A 10 14.535 12.962 2.103 1.00 0.00 H new ATOM 0 HA SER A 10 12.200 14.762 2.510 1.00 0.00 H new ATOM 0 HB2 SER A 10 13.924 16.381 1.681 1.00 0.00 H new ATOM 0 HB3 SER A 10 14.614 15.389 2.951 1.00 0.00 H new ATOM 0 HG SER A 10 14.914 14.083 0.596 1.00 0.00 H new ATOM 176 N ALA A 11 12.654 13.306 -0.272 1.00 0.00 N ATOM 177 CA ALA A 11 12.138 13.221 -1.664 1.00 0.00 C ATOM 178 C ALA A 11 10.637 12.914 -1.675 1.00 0.00 C ATOM 179 O ALA A 11 9.920 13.320 -2.569 1.00 0.00 O ATOM 180 CB ALA A 11 12.921 12.073 -2.302 1.00 0.00 C ATOM 0 H ALA A 11 13.156 12.481 0.056 1.00 0.00 H new ATOM 0 HA ALA A 11 12.265 14.161 -2.202 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.599 11.943 -3.335 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.986 12.303 -2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.736 11.154 -1.746 1.00 0.00 H new ATOM 186 N ILE A 12 10.152 12.194 -0.699 1.00 0.00 N ATOM 187 CA ILE A 12 8.705 11.858 -0.675 1.00 0.00 C ATOM 188 C ILE A 12 8.004 12.552 0.500 1.00 0.00 C ATOM 189 O ILE A 12 6.890 13.018 0.378 1.00 0.00 O ATOM 190 CB ILE A 12 8.625 10.334 -0.528 1.00 0.00 C ATOM 191 CG1 ILE A 12 9.176 9.633 -1.783 1.00 0.00 C ATOM 192 CG2 ILE A 12 7.167 9.909 -0.324 1.00 0.00 C ATOM 193 CD1 ILE A 12 10.689 9.833 -1.889 1.00 0.00 C ATOM 0 H ILE A 12 10.697 11.826 0.080 1.00 0.00 H new ATOM 0 HA ILE A 12 8.206 12.197 -1.583 1.00 0.00 H new ATOM 0 HB ILE A 12 9.225 10.044 0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 12 8.946 8.568 -1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.688 10.031 -2.673 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.115 8.825 -0.220 1.00 0.00 H new ATOM 0 HG22 ILE A 12 6.774 10.379 0.577 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.574 10.220 -1.184 1.00 0.00 H new ATOM 0 HD11 ILE A 12 11.061 9.331 -2.782 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.912 10.898 -1.953 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.174 9.413 -1.008 1.00 0.00 H new ATOM 205 N ARG A 13 8.637 12.618 1.638 1.00 0.00 N ATOM 206 CA ARG A 13 7.983 13.273 2.807 1.00 0.00 C ATOM 207 C ARG A 13 7.778 14.765 2.539 1.00 0.00 C ATOM 208 O ARG A 13 6.724 15.308 2.791 1.00 0.00 O ATOM 209 CB ARG A 13 8.942 13.063 3.978 1.00 0.00 C ATOM 210 CG ARG A 13 9.170 11.564 4.196 1.00 0.00 C ATOM 211 CD ARG A 13 7.840 10.885 4.504 1.00 0.00 C ATOM 212 NE ARG A 13 8.175 9.450 4.740 1.00 0.00 N ATOM 213 CZ ARG A 13 8.972 9.113 5.721 1.00 0.00 C ATOM 214 NH1 ARG A 13 8.604 9.310 6.957 1.00 0.00 N ATOM 215 NH2 ARG A 13 10.135 8.583 5.462 1.00 0.00 N ATOM 0 H ARG A 13 9.573 12.250 1.810 1.00 0.00 H new ATOM 0 HA ARG A 13 6.998 12.852 3.011 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.891 13.560 3.777 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.532 13.514 4.882 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.619 11.121 3.307 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.869 11.408 5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.366 11.327 5.380 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.141 10.994 3.675 1.00 0.00 H new ATOM 0 HE ARG A 13 7.781 8.730 4.134 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.695 9.727 7.158 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.225 9.047 7.722 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.423 8.432 4.495 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.757 8.320 6.226 1.00 0.00 H new ATOM 229 N ARG A 14 8.775 15.434 2.030 1.00 0.00 N ATOM 230 CA ARG A 14 8.618 16.884 1.753 1.00 0.00 C ATOM 231 C ARG A 14 8.123 17.102 0.320 1.00 0.00 C ATOM 232 O ARG A 14 8.372 18.126 -0.286 1.00 0.00 O ATOM 233 CB ARG A 14 10.012 17.479 1.943 1.00 0.00 C ATOM 234 CG ARG A 14 10.496 17.191 3.371 1.00 0.00 C ATOM 235 CD ARG A 14 11.951 17.651 3.568 1.00 0.00 C ATOM 236 NE ARG A 14 11.914 19.138 3.727 1.00 0.00 N ATOM 237 CZ ARG A 14 11.573 19.907 2.734 1.00 0.00 C ATOM 238 NH1 ARG A 14 12.329 19.978 1.673 1.00 0.00 N ATOM 239 NH2 ARG A 14 10.473 20.604 2.799 1.00 0.00 N ATOM 0 H ARG A 14 9.686 15.040 1.796 1.00 0.00 H new ATOM 0 HA ARG A 14 7.886 17.353 2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.705 17.051 1.219 1.00 0.00 H new ATOM 0 HB3 ARG A 14 9.989 18.554 1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.851 17.701 4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.418 16.123 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.391 17.179 4.447 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.565 17.368 2.713 1.00 0.00 H new ATOM 0 HE ARG A 14 12.159 19.555 4.625 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.188 19.431 1.621 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.061 20.581 0.895 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.881 20.546 3.627 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.205 21.207 2.021 1.00 0.00 H new ATOM 253 N ALA A 15 7.421 16.147 -0.223 1.00 0.00 N ATOM 254 CA ALA A 15 6.901 16.289 -1.607 1.00 0.00 C ATOM 255 C ALA A 15 5.540 15.596 -1.726 1.00 0.00 C ATOM 256 O ALA A 15 4.636 16.087 -2.373 1.00 0.00 O ATOM 257 CB ALA A 15 7.938 15.604 -2.497 1.00 0.00 C ATOM 0 H ALA A 15 7.185 15.268 0.238 1.00 0.00 H new ATOM 0 HA ALA A 15 6.754 17.331 -1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.623 15.668 -3.538 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.902 16.098 -2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.030 14.557 -2.209 1.00 0.00 H new ATOM 263 N SER A 16 5.391 14.453 -1.111 1.00 0.00 N ATOM 264 CA SER A 16 4.101 13.723 -1.187 1.00 0.00 C ATOM 265 C SER A 16 3.227 13.988 0.042 1.00 0.00 C ATOM 266 O SER A 16 2.146 13.450 0.171 1.00 0.00 O ATOM 267 CB SER A 16 4.485 12.261 -1.246 1.00 0.00 C ATOM 268 OG SER A 16 5.165 11.995 -2.465 1.00 0.00 O ATOM 0 H SER A 16 6.114 13.994 -0.557 1.00 0.00 H new ATOM 0 HA SER A 16 3.516 14.042 -2.050 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.123 12.008 -0.399 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.594 11.637 -1.171 1.00 0.00 H new ATOM 0 HG SER A 16 5.133 11.034 -2.654 1.00 0.00 H new ATOM 274 N THR A 17 3.682 14.804 0.943 1.00 0.00 N ATOM 275 CA THR A 17 2.876 15.091 2.158 1.00 0.00 C ATOM 276 C THR A 17 2.653 16.599 2.312 1.00 0.00 C ATOM 277 O THR A 17 1.831 17.034 3.095 1.00 0.00 O ATOM 278 CB THR A 17 3.709 14.556 3.322 1.00 0.00 C ATOM 279 OG1 THR A 17 3.941 13.165 3.139 1.00 0.00 O ATOM 280 CG2 THR A 17 2.956 14.781 4.635 1.00 0.00 C ATOM 0 H THR A 17 4.579 15.287 0.892 1.00 0.00 H new ATOM 0 HA THR A 17 1.890 14.629 2.111 1.00 0.00 H new ATOM 0 HB THR A 17 4.663 15.081 3.357 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.477 12.822 3.884 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.550 14.399 5.465 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.780 15.847 4.775 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.001 14.257 4.601 1.00 0.00 H new ATOM 288 N ILE A 18 3.360 17.401 1.565 1.00 0.00 N ATOM 289 CA ILE A 18 3.169 18.867 1.664 1.00 0.00 C ATOM 290 C ILE A 18 2.503 19.393 0.387 1.00 0.00 C ATOM 291 O ILE A 18 1.932 20.466 0.372 1.00 0.00 O ATOM 292 CB ILE A 18 4.573 19.447 1.819 1.00 0.00 C ATOM 293 CG1 ILE A 18 4.482 20.966 1.973 1.00 0.00 C ATOM 294 CG2 ILE A 18 5.406 19.113 0.582 1.00 0.00 C ATOM 295 CD1 ILE A 18 3.641 21.305 3.205 1.00 0.00 C ATOM 0 H ILE A 18 4.063 17.099 0.890 1.00 0.00 H new ATOM 0 HA ILE A 18 2.527 19.146 2.499 1.00 0.00 H new ATOM 0 HB ILE A 18 5.046 19.017 2.702 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.480 21.392 2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.035 21.406 1.082 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.408 19.528 0.695 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.472 18.031 0.469 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.933 19.542 -0.302 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.576 22.388 3.315 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.639 20.892 3.087 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.107 20.878 4.093 1.00 0.00 H new ATOM 307 N GLU A 19 2.567 18.645 -0.687 1.00 0.00 N ATOM 308 CA GLU A 19 1.939 19.107 -1.950 1.00 0.00 C ATOM 309 C GLU A 19 0.614 18.376 -2.188 1.00 0.00 C ATOM 310 O GLU A 19 -0.227 18.830 -2.938 1.00 0.00 O ATOM 311 CB GLU A 19 2.944 18.766 -3.041 1.00 0.00 C ATOM 312 CG GLU A 19 4.243 19.533 -2.798 1.00 0.00 C ATOM 313 CD GLU A 19 3.957 21.036 -2.808 1.00 0.00 C ATOM 314 OE1 GLU A 19 3.480 21.521 -3.821 1.00 0.00 O ATOM 315 OE2 GLU A 19 4.220 21.677 -1.804 1.00 0.00 O ATOM 0 H GLU A 19 3.028 17.736 -0.738 1.00 0.00 H new ATOM 0 HA GLU A 19 1.709 20.172 -1.928 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.139 17.694 -3.048 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.536 19.022 -4.019 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.677 19.241 -1.842 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.973 19.286 -3.568 1.00 0.00 H new ATOM 322 N MET A 20 0.423 17.252 -1.559 1.00 0.00 N ATOM 323 CA MET A 20 -0.847 16.498 -1.754 1.00 0.00 C ATOM 324 C MET A 20 -1.275 15.822 -0.445 1.00 0.00 C ATOM 325 O MET A 20 -1.479 14.624 -0.406 1.00 0.00 O ATOM 326 CB MET A 20 -0.526 15.454 -2.824 1.00 0.00 C ATOM 327 CG MET A 20 0.638 14.580 -2.354 1.00 0.00 C ATOM 328 SD MET A 20 1.011 13.339 -3.618 1.00 0.00 S ATOM 329 CE MET A 20 -0.599 12.514 -3.607 1.00 0.00 C ATOM 0 H MET A 20 1.090 16.822 -0.918 1.00 0.00 H new ATOM 0 HA MET A 20 -1.670 17.147 -2.053 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.403 14.836 -3.018 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.269 15.947 -3.762 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.516 15.197 -2.165 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.383 14.091 -1.414 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.456 11.439 -3.494 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.195 12.891 -2.776 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.117 12.714 -4.545 1.00 0.00 H new ATOM 339 N PRO A 21 -1.401 16.615 0.592 1.00 0.00 N ATOM 340 CA PRO A 21 -1.814 16.077 1.910 1.00 0.00 C ATOM 341 C PRO A 21 -3.290 15.679 1.873 1.00 0.00 C ATOM 342 O PRO A 21 -3.721 14.780 2.568 1.00 0.00 O ATOM 343 CB PRO A 21 -1.583 17.244 2.866 1.00 0.00 C ATOM 344 CG PRO A 21 -1.657 18.463 2.011 1.00 0.00 C ATOM 345 CD PRO A 21 -1.179 18.067 0.638 1.00 0.00 C ATOM 0 HA PRO A 21 -1.263 15.184 2.205 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.338 17.266 3.651 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.614 17.165 3.358 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.678 18.844 1.969 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.036 19.260 2.421 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.738 18.582 -0.144 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.127 18.315 0.494 1.00 0.00 H new ATOM 353 N GLN A 22 -4.069 16.338 1.058 1.00 0.00 N ATOM 354 CA GLN A 22 -5.515 15.996 0.967 1.00 0.00 C ATOM 355 C GLN A 22 -5.723 14.861 -0.036 1.00 0.00 C ATOM 356 O GLN A 22 -6.603 14.038 0.116 1.00 0.00 O ATOM 357 CB GLN A 22 -6.192 17.270 0.486 1.00 0.00 C ATOM 358 CG GLN A 22 -5.953 18.395 1.498 1.00 0.00 C ATOM 359 CD GLN A 22 -6.621 19.700 1.030 1.00 0.00 C ATOM 360 OE1 GLN A 22 -7.274 19.748 -0.106 1.00 0.00 O flip ATOM 361 NE2 GLN A 22 -6.543 20.703 1.714 1.00 0.00 N flip ATOM 0 H GLN A 22 -3.765 17.099 0.451 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.923 15.656 1.919 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.799 17.556 -0.490 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.262 17.100 0.362 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.351 18.106 2.471 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.882 18.554 1.626 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.038 20.678 2.600 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.983 21.569 1.402 1.00 0.00 H new ATOM 370 N GLN A 23 -4.916 14.808 -1.059 1.00 0.00 N ATOM 371 CA GLN A 23 -5.060 13.727 -2.069 1.00 0.00 C ATOM 372 C GLN A 23 -4.366 12.457 -1.574 1.00 0.00 C ATOM 373 O GLN A 23 -4.923 11.378 -1.611 1.00 0.00 O ATOM 374 CB GLN A 23 -4.377 14.264 -3.320 1.00 0.00 C ATOM 375 CG GLN A 23 -4.424 13.220 -4.441 1.00 0.00 C ATOM 376 CD GLN A 23 -5.877 12.954 -4.846 1.00 0.00 C ATOM 377 OE1 GLN A 23 -6.671 12.496 -4.051 1.00 0.00 O ATOM 378 NE2 GLN A 23 -6.260 13.226 -6.064 1.00 0.00 N ATOM 0 H GLN A 23 -4.161 15.470 -1.238 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.101 13.467 -2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.869 15.180 -3.646 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.342 14.520 -3.096 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.856 13.573 -5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.955 12.294 -4.107 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.594 13.611 -6.734 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.225 13.053 -6.346 1.00 0.00 H new ATOM 387 N ALA A 24 -3.152 12.580 -1.106 1.00 0.00 N ATOM 388 CA ALA A 24 -2.421 11.384 -0.600 1.00 0.00 C ATOM 389 C ALA A 24 -3.271 10.653 0.442 1.00 0.00 C ATOM 390 O ALA A 24 -3.379 9.443 0.431 1.00 0.00 O ATOM 391 CB ALA A 24 -1.147 11.939 0.039 1.00 0.00 C ATOM 0 H ALA A 24 -2.636 13.458 -1.053 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.199 10.667 -1.391 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.552 11.117 0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.568 12.476 -0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.412 12.620 0.848 1.00 0.00 H new ATOM 397 N ARG A 25 -3.883 11.380 1.338 1.00 0.00 N ATOM 398 CA ARG A 25 -4.729 10.725 2.373 1.00 0.00 C ATOM 399 C ARG A 25 -5.840 9.915 1.704 1.00 0.00 C ATOM 400 O ARG A 25 -6.106 8.787 2.065 1.00 0.00 O ATOM 401 CB ARG A 25 -5.317 11.868 3.189 1.00 0.00 C ATOM 402 CG ARG A 25 -6.231 11.301 4.277 1.00 0.00 C ATOM 403 CD ARG A 25 -6.786 12.446 5.129 1.00 0.00 C ATOM 404 NE ARG A 25 -5.589 13.075 5.753 1.00 0.00 N ATOM 405 CZ ARG A 25 -5.733 14.085 6.567 1.00 0.00 C ATOM 406 NH1 ARG A 25 -5.748 15.303 6.100 1.00 0.00 N ATOM 407 NH2 ARG A 25 -5.863 13.874 7.849 1.00 0.00 N ATOM 0 H ARG A 25 -3.833 12.397 1.397 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.160 10.035 2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.518 12.455 3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.879 12.540 2.541 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.049 10.742 3.824 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.677 10.603 4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.335 13.162 4.518 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.478 12.076 5.886 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.657 12.717 5.544 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.647 15.466 5.098 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.861 16.092 6.737 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.852 12.921 8.213 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.976 14.662 8.487 1.00 0.00 H new ATOM 421 N GLN A 26 -6.487 10.484 0.723 1.00 0.00 N ATOM 422 CA GLN A 26 -7.576 9.753 0.023 1.00 0.00 C ATOM 423 C GLN A 26 -6.991 8.605 -0.800 1.00 0.00 C ATOM 424 O GLN A 26 -7.490 7.498 -0.788 1.00 0.00 O ATOM 425 CB GLN A 26 -8.215 10.789 -0.887 1.00 0.00 C ATOM 426 CG GLN A 26 -8.747 11.944 -0.041 1.00 0.00 C ATOM 427 CD GLN A 26 -9.821 11.425 0.919 1.00 0.00 C ATOM 428 OE1 GLN A 26 -10.834 10.907 0.492 1.00 0.00 O ATOM 429 NE2 GLN A 26 -9.639 11.541 2.205 1.00 0.00 N ATOM 0 H GLN A 26 -6.306 11.426 0.377 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.296 9.315 0.714 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.485 11.157 -1.607 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.026 10.337 -1.458 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.933 12.402 0.521 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -9.164 12.718 -0.685 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.788 11.976 2.563 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.347 11.197 2.853 1.00 0.00 H new ATOM 438 N ASN A 27 -5.933 8.866 -1.515 1.00 0.00 N ATOM 439 CA ASN A 27 -5.305 7.798 -2.343 1.00 0.00 C ATOM 440 C ASN A 27 -4.880 6.615 -1.467 1.00 0.00 C ATOM 441 O ASN A 27 -5.061 5.470 -1.826 1.00 0.00 O ATOM 442 CB ASN A 27 -4.087 8.452 -2.982 1.00 0.00 C ATOM 443 CG ASN A 27 -3.367 7.438 -3.870 1.00 0.00 C ATOM 444 OD1 ASN A 27 -3.941 6.918 -4.807 1.00 0.00 O ATOM 445 ND2 ASN A 27 -2.124 7.134 -3.617 1.00 0.00 N ATOM 0 H ASN A 27 -5.474 9.776 -1.562 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.996 7.404 -3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.393 9.315 -3.573 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.411 8.818 -2.209 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.634 6.460 -4.205 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.642 7.570 -2.831 1.00 0.00 H new ATOM 452 N LEU A 28 -4.318 6.884 -0.319 1.00 0.00 N ATOM 453 CA LEU A 28 -3.885 5.772 0.579 1.00 0.00 C ATOM 454 C LEU A 28 -5.032 4.784 0.793 1.00 0.00 C ATOM 455 O LEU A 28 -4.823 3.623 1.086 1.00 0.00 O ATOM 456 CB LEU A 28 -3.509 6.444 1.891 1.00 0.00 C ATOM 457 CG LEU A 28 -3.047 5.385 2.894 1.00 0.00 C ATOM 458 CD1 LEU A 28 -1.815 4.662 2.342 1.00 0.00 C ATOM 459 CD2 LEU A 28 -2.692 6.059 4.220 1.00 0.00 C ATOM 0 H LEU A 28 -4.140 7.823 0.036 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.054 5.206 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.716 7.173 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.364 6.990 2.290 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.848 4.664 3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.486 3.907 3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.068 4.181 1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.013 5.382 2.179 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.363 5.305 4.935 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.891 6.780 4.059 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.569 6.573 4.613 1.00 0.00 H new ATOM 471 N GLN A 29 -6.246 5.237 0.649 1.00 0.00 N ATOM 472 CA GLN A 29 -7.411 4.330 0.843 1.00 0.00 C ATOM 473 C GLN A 29 -7.285 3.094 -0.054 1.00 0.00 C ATOM 474 O GLN A 29 -7.771 2.029 0.270 1.00 0.00 O ATOM 475 CB GLN A 29 -8.626 5.158 0.447 1.00 0.00 C ATOM 476 CG GLN A 29 -8.776 6.348 1.400 1.00 0.00 C ATOM 477 CD GLN A 29 -9.978 7.221 0.999 1.00 0.00 C ATOM 478 OE1 GLN A 29 -10.260 8.205 1.655 1.00 0.00 O ATOM 479 NE2 GLN A 29 -10.705 6.918 -0.049 1.00 0.00 N ATOM 0 H GLN A 29 -6.482 6.199 0.405 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.481 3.966 1.868 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.517 5.513 -0.578 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.524 4.541 0.477 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.907 5.988 2.421 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.865 6.947 1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.478 6.095 -0.607 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.498 7.505 -0.307 1.00 0.00 H new ATOM 488 N ASN A 30 -6.637 3.226 -1.180 1.00 0.00 N ATOM 489 CA ASN A 30 -6.484 2.057 -2.095 1.00 0.00 C ATOM 490 C ASN A 30 -5.745 0.916 -1.392 1.00 0.00 C ATOM 491 O ASN A 30 -5.968 -0.246 -1.673 1.00 0.00 O ATOM 492 CB ASN A 30 -5.668 2.574 -3.273 1.00 0.00 C ATOM 493 CG ASN A 30 -6.427 3.681 -4.027 1.00 0.00 C ATOM 494 OD1 ASN A 30 -7.636 4.032 -3.662 1.00 0.00 O flip ATOM 495 ND2 ASN A 30 -5.910 4.232 -4.978 1.00 0.00 N flip ATOM 0 H ASN A 30 -6.207 4.092 -1.506 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.449 1.660 -2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.713 2.961 -2.917 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.445 1.753 -3.954 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.970 3.967 -5.271 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.416 4.959 -5.483 1.00 0.00 H new ATOM 502 N LEU A 31 -4.868 1.232 -0.480 1.00 0.00 N ATOM 503 CA LEU A 31 -4.120 0.162 0.235 1.00 0.00 C ATOM 504 C LEU A 31 -5.085 -0.703 1.052 1.00 0.00 C ATOM 505 O LEU A 31 -4.842 -1.870 1.288 1.00 0.00 O ATOM 506 CB LEU A 31 -3.154 0.898 1.151 1.00 0.00 C ATOM 507 CG LEU A 31 -2.327 -0.116 1.946 1.00 0.00 C ATOM 508 CD1 LEU A 31 -1.528 -0.994 0.981 1.00 0.00 C ATOM 509 CD2 LEU A 31 -1.363 0.628 2.874 1.00 0.00 C ATOM 0 H LEU A 31 -4.637 2.185 -0.199 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.599 -0.506 -0.451 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.496 1.538 0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.705 1.547 1.832 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.994 -0.742 2.539 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.940 -1.716 1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.213 -1.524 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.861 -0.369 0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.774 -0.093 3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.697 1.254 2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.931 1.253 3.563 1.00 0.00 H new ATOM 521 N PHE A 32 -6.172 -0.133 1.492 1.00 0.00 N ATOM 522 CA PHE A 32 -7.149 -0.906 2.300 1.00 0.00 C ATOM 523 C PHE A 32 -7.934 -1.884 1.420 1.00 0.00 C ATOM 524 O PHE A 32 -8.007 -3.064 1.698 1.00 0.00 O ATOM 525 CB PHE A 32 -8.084 0.149 2.893 1.00 0.00 C ATOM 526 CG PHE A 32 -9.145 -0.527 3.729 1.00 0.00 C ATOM 527 CD1 PHE A 32 -8.779 -1.310 4.829 1.00 0.00 C ATOM 528 CD2 PHE A 32 -10.497 -0.368 3.401 1.00 0.00 C ATOM 529 CE1 PHE A 32 -9.764 -1.937 5.603 1.00 0.00 C ATOM 530 CE2 PHE A 32 -11.482 -0.992 4.174 1.00 0.00 C ATOM 531 CZ PHE A 32 -11.116 -1.777 5.275 1.00 0.00 C ATOM 0 H PHE A 32 -6.425 0.841 1.324 1.00 0.00 H new ATOM 0 HA PHE A 32 -6.660 -1.506 3.067 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -7.516 0.850 3.505 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -8.549 0.727 2.095 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.736 -1.431 5.082 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -10.779 0.236 2.551 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.481 -2.543 6.451 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -12.525 -0.868 3.922 1.00 0.00 H new ATOM 0 HZ PHE A 32 -11.877 -2.259 5.871 1.00 0.00 H new ATOM 541 N ILE A 33 -8.531 -1.401 0.362 1.00 0.00 N ATOM 542 CA ILE A 33 -9.321 -2.300 -0.529 1.00 0.00 C ATOM 543 C ILE A 33 -8.407 -3.364 -1.152 1.00 0.00 C ATOM 544 O ILE A 33 -8.797 -4.501 -1.322 1.00 0.00 O ATOM 545 CB ILE A 33 -9.919 -1.362 -1.592 1.00 0.00 C ATOM 546 CG1 ILE A 33 -10.913 -2.117 -2.499 1.00 0.00 C ATOM 547 CG2 ILE A 33 -8.799 -0.766 -2.445 1.00 0.00 C ATOM 548 CD1 ILE A 33 -10.196 -3.165 -3.361 1.00 0.00 C ATOM 0 H ILE A 33 -8.505 -0.422 0.077 1.00 0.00 H new ATOM 0 HA ILE A 33 -10.100 -2.849 -0.000 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.456 -0.564 -1.080 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -11.671 -2.604 -1.885 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -11.433 -1.407 -3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.228 -0.103 -3.196 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -8.118 -0.201 -1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -8.252 -1.569 -2.940 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.924 -3.680 -3.989 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.456 -2.673 -3.992 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -9.698 -3.888 -2.715 1.00 0.00 H new ATOM 560 N ASN A 34 -7.199 -3.010 -1.497 1.00 0.00 N ATOM 561 CA ASN A 34 -6.280 -4.009 -2.111 1.00 0.00 C ATOM 562 C ASN A 34 -5.984 -5.130 -1.113 1.00 0.00 C ATOM 563 O ASN A 34 -6.176 -6.295 -1.401 1.00 0.00 O ATOM 564 CB ASN A 34 -5.006 -3.227 -2.442 1.00 0.00 C ATOM 565 CG ASN A 34 -3.980 -4.123 -3.158 1.00 0.00 C ATOM 566 OD1 ASN A 34 -4.286 -5.351 -3.498 1.00 0.00 O flip ATOM 567 ND2 ASN A 34 -2.879 -3.688 -3.431 1.00 0.00 N flip ATOM 0 H ASN A 34 -6.810 -2.074 -1.380 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.707 -4.478 -2.998 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.253 -2.374 -3.074 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.570 -2.830 -1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.629 -2.734 -3.172 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.205 -4.277 -3.920 1.00 0.00 H new ATOM 574 N PHE A 35 -5.518 -4.790 0.057 1.00 0.00 N ATOM 575 CA PHE A 35 -5.212 -5.841 1.067 1.00 0.00 C ATOM 576 C PHE A 35 -6.473 -6.646 1.389 1.00 0.00 C ATOM 577 O PHE A 35 -6.452 -7.860 1.433 1.00 0.00 O ATOM 578 CB PHE A 35 -4.730 -5.076 2.301 1.00 0.00 C ATOM 579 CG PHE A 35 -4.403 -6.055 3.404 1.00 0.00 C ATOM 580 CD1 PHE A 35 -3.424 -7.034 3.201 1.00 0.00 C ATOM 581 CD2 PHE A 35 -5.077 -5.980 4.628 1.00 0.00 C ATOM 582 CE1 PHE A 35 -3.121 -7.941 4.222 1.00 0.00 C ATOM 583 CE2 PHE A 35 -4.773 -6.886 5.651 1.00 0.00 C ATOM 584 CZ PHE A 35 -3.795 -7.867 5.448 1.00 0.00 C ATOM 0 H PHE A 35 -5.336 -3.832 0.357 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.465 -6.552 0.713 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.850 -4.483 2.054 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.500 -4.380 2.634 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.903 -7.089 2.257 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -5.832 -5.223 4.783 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.367 -8.698 4.065 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.293 -6.828 6.596 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.560 -8.567 6.236 1.00 0.00 H new ATOM 594 N CYS A 36 -7.573 -5.983 1.611 1.00 0.00 N ATOM 595 CA CYS A 36 -8.831 -6.718 1.920 1.00 0.00 C ATOM 596 C CYS A 36 -9.170 -7.664 0.766 1.00 0.00 C ATOM 597 O CYS A 36 -9.602 -8.781 0.968 1.00 0.00 O ATOM 598 CB CYS A 36 -9.900 -5.636 2.064 1.00 0.00 C ATOM 599 SG CYS A 36 -11.499 -6.406 2.420 1.00 0.00 S ATOM 0 H CYS A 36 -7.656 -4.967 1.592 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.751 -7.325 2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.630 -4.948 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -9.964 -5.049 1.148 1.00 0.00 H new ATOM 0 HG CYS A 36 -12.407 -5.484 2.544 1.00 0.00 H new ATOM 605 N LEU A 37 -8.966 -7.222 -0.445 1.00 0.00 N ATOM 606 CA LEU A 37 -9.262 -8.084 -1.620 1.00 0.00 C ATOM 607 C LEU A 37 -8.346 -9.310 -1.586 1.00 0.00 C ATOM 608 O LEU A 37 -8.796 -10.438 -1.621 1.00 0.00 O ATOM 609 CB LEU A 37 -8.958 -7.188 -2.834 1.00 0.00 C ATOM 610 CG LEU A 37 -9.408 -7.850 -4.148 1.00 0.00 C ATOM 611 CD1 LEU A 37 -8.597 -9.120 -4.420 1.00 0.00 C ATOM 612 CD2 LEU A 37 -10.895 -8.196 -4.072 1.00 0.00 C ATOM 0 H LEU A 37 -8.605 -6.295 -0.670 1.00 0.00 H new ATOM 0 HA LEU A 37 -10.286 -8.456 -1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.463 -6.230 -2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -7.889 -6.981 -2.877 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.239 -7.147 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.931 -9.572 -5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.540 -8.867 -4.498 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.742 -9.826 -3.603 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -11.208 -8.664 -5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.066 -8.885 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -11.473 -7.286 -3.912 1.00 0.00 H new ATOM 624 N ILE A 38 -7.061 -9.093 -1.524 1.00 0.00 N ATOM 625 CA ILE A 38 -6.108 -10.242 -1.496 1.00 0.00 C ATOM 626 C ILE A 38 -6.238 -11.021 -0.182 1.00 0.00 C ATOM 627 O ILE A 38 -5.882 -12.179 -0.096 1.00 0.00 O ATOM 628 CB ILE A 38 -4.719 -9.604 -1.594 1.00 0.00 C ATOM 629 CG1 ILE A 38 -3.658 -10.705 -1.649 1.00 0.00 C ATOM 630 CG2 ILE A 38 -4.466 -8.722 -0.370 1.00 0.00 C ATOM 631 CD1 ILE A 38 -3.893 -11.583 -2.880 1.00 0.00 C ATOM 0 H ILE A 38 -6.628 -8.170 -1.491 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.300 -10.949 -2.303 1.00 0.00 H new ATOM 0 HB ILE A 38 -4.667 -8.994 -2.496 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.662 -10.263 -1.690 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.701 -11.311 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.477 -8.271 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.221 -7.937 -0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.520 -9.329 0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.136 -12.367 -2.918 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.882 -12.036 -2.820 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.828 -10.972 -3.780 1.00 0.00 H new ATOM 643 N LEU A 39 -6.726 -10.386 0.845 1.00 0.00 N ATOM 644 CA LEU A 39 -6.862 -11.061 2.155 1.00 0.00 C ATOM 645 C LEU A 39 -8.110 -11.955 2.203 1.00 0.00 C ATOM 646 O LEU A 39 -8.129 -12.967 2.876 1.00 0.00 O ATOM 647 CB LEU A 39 -6.978 -9.902 3.146 1.00 0.00 C ATOM 648 CG LEU A 39 -7.309 -10.441 4.530 1.00 0.00 C ATOM 649 CD1 LEU A 39 -6.191 -11.371 5.005 1.00 0.00 C ATOM 650 CD2 LEU A 39 -7.464 -9.276 5.511 1.00 0.00 C ATOM 0 H LEU A 39 -7.039 -9.415 0.828 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.025 -11.725 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.043 -9.343 3.177 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.753 -9.209 2.820 1.00 0.00 H new ATOM 0 HG LEU A 39 -8.243 -11.001 4.484 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.433 -11.754 5.996 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.090 -12.204 4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.252 -10.819 5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.701 -9.664 6.502 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.533 -8.711 5.556 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.269 -8.622 5.175 1.00 0.00 H new ATOM 662 N ILE A 40 -9.159 -11.583 1.523 1.00 0.00 N ATOM 663 CA ILE A 40 -10.398 -12.406 1.566 1.00 0.00 C ATOM 664 C ILE A 40 -10.484 -13.363 0.375 1.00 0.00 C ATOM 665 O ILE A 40 -11.095 -14.409 0.456 1.00 0.00 O ATOM 666 CB ILE A 40 -11.540 -11.402 1.520 1.00 0.00 C ATOM 667 CG1 ILE A 40 -11.436 -10.454 2.717 1.00 0.00 C ATOM 668 CG2 ILE A 40 -12.877 -12.143 1.570 1.00 0.00 C ATOM 669 CD1 ILE A 40 -12.584 -9.444 2.666 1.00 0.00 C ATOM 0 H ILE A 40 -9.211 -10.747 0.941 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.425 -13.032 2.458 1.00 0.00 H new ATOM 0 HB ILE A 40 -11.479 -10.828 0.596 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -11.476 -11.020 3.648 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -10.478 -9.934 2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.694 -11.422 1.537 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -12.952 -12.816 0.716 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -12.939 -12.720 2.493 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -12.512 -8.768 3.518 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -12.523 -8.870 1.741 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -13.536 -9.973 2.703 1.00 0.00 H new ATOM 681 N PHE A 41 -9.894 -13.014 -0.732 1.00 0.00 N ATOM 682 CA PHE A 41 -9.963 -13.907 -1.916 1.00 0.00 C ATOM 683 C PHE A 41 -8.911 -15.013 -1.831 1.00 0.00 C ATOM 684 O PHE A 41 -9.067 -16.070 -2.409 1.00 0.00 O ATOM 685 CB PHE A 41 -9.722 -12.999 -3.124 1.00 0.00 C ATOM 686 CG PHE A 41 -10.951 -12.151 -3.379 1.00 0.00 C ATOM 687 CD1 PHE A 41 -11.408 -11.242 -2.411 1.00 0.00 C ATOM 688 CD2 PHE A 41 -11.642 -12.284 -4.589 1.00 0.00 C ATOM 689 CE1 PHE A 41 -12.551 -10.471 -2.658 1.00 0.00 C ATOM 690 CE2 PHE A 41 -12.784 -11.510 -4.835 1.00 0.00 C ATOM 691 CZ PHE A 41 -13.238 -10.605 -3.870 1.00 0.00 C ATOM 0 H PHE A 41 -9.368 -12.150 -0.867 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.925 -14.415 -1.985 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.858 -12.359 -2.944 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.495 -13.601 -4.004 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.878 -11.137 -1.476 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -11.294 -12.984 -5.334 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.902 -9.773 -1.913 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -13.314 -11.612 -5.770 1.00 0.00 H new ATOM 0 HZ PHE A 41 -14.119 -10.010 -4.060 1.00 0.00 H new ATOM 701 N LEU A 42 -7.842 -14.795 -1.110 1.00 0.00 N ATOM 702 CA LEU A 42 -6.807 -15.861 -1.002 1.00 0.00 C ATOM 703 C LEU A 42 -7.423 -17.123 -0.393 1.00 0.00 C ATOM 704 O LEU A 42 -6.910 -18.213 -0.548 1.00 0.00 O ATOM 705 CB LEU A 42 -5.688 -15.279 -0.117 1.00 0.00 C ATOM 706 CG LEU A 42 -6.218 -14.843 1.261 1.00 0.00 C ATOM 707 CD1 LEU A 42 -6.545 -16.067 2.123 1.00 0.00 C ATOM 708 CD2 LEU A 42 -5.134 -14.032 1.976 1.00 0.00 C ATOM 0 H LEU A 42 -7.644 -13.936 -0.598 1.00 0.00 H new ATOM 0 HA LEU A 42 -6.407 -16.151 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.904 -16.024 0.014 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.235 -14.424 -0.619 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.120 -14.249 1.116 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.918 -15.739 3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.306 -16.669 1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.644 -16.664 2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.500 -13.718 2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.243 -14.647 2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.886 -13.152 1.382 1.00 0.00 H new ATOM 720 N LEU A 43 -8.520 -16.982 0.303 1.00 0.00 N ATOM 721 CA LEU A 43 -9.169 -18.167 0.922 1.00 0.00 C ATOM 722 C LEU A 43 -10.160 -18.807 -0.057 1.00 0.00 C ATOM 723 O LEU A 43 -10.293 -20.013 -0.119 1.00 0.00 O ATOM 724 CB LEU A 43 -9.905 -17.617 2.145 1.00 0.00 C ATOM 725 CG LEU A 43 -10.633 -18.758 2.859 1.00 0.00 C ATOM 726 CD1 LEU A 43 -9.616 -19.801 3.326 1.00 0.00 C ATOM 727 CD2 LEU A 43 -11.386 -18.203 4.070 1.00 0.00 C ATOM 0 H LEU A 43 -8.993 -16.094 0.468 1.00 0.00 H new ATOM 0 HA LEU A 43 -8.448 -18.939 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.198 -17.141 2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.618 -16.851 1.840 1.00 0.00 H new ATOM 0 HG LEU A 43 -11.340 -19.223 2.172 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.135 -20.613 3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -9.079 -20.197 2.464 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -8.908 -19.337 4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.905 -19.015 4.579 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.679 -17.738 4.756 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.112 -17.460 3.738 1.00 0.00 H new ATOM 739 N LEU A 44 -10.860 -18.008 -0.814 1.00 0.00 N ATOM 740 CA LEU A 44 -11.848 -18.567 -1.781 1.00 0.00 C ATOM 741 C LEU A 44 -11.145 -19.384 -2.872 1.00 0.00 C ATOM 742 O LEU A 44 -11.570 -20.466 -3.219 1.00 0.00 O ATOM 743 CB LEU A 44 -12.536 -17.344 -2.391 1.00 0.00 C ATOM 744 CG LEU A 44 -13.234 -16.545 -1.289 1.00 0.00 C ATOM 745 CD1 LEU A 44 -13.920 -15.323 -1.904 1.00 0.00 C ATOM 746 CD2 LEU A 44 -14.282 -17.426 -0.603 1.00 0.00 C ATOM 0 H LEU A 44 -10.791 -16.990 -0.805 1.00 0.00 H new ATOM 0 HA LEU A 44 -12.554 -19.241 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -11.803 -16.718 -2.900 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -13.262 -17.659 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 44 -12.497 -16.219 -0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -14.418 -14.752 -1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -13.175 -14.695 -2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -14.656 -15.650 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -14.779 -16.856 0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -15.019 -17.752 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -13.795 -18.297 -0.166 1.00 0.00 H new ATOM 758 N ILE A 45 -10.078 -18.869 -3.421 1.00 0.00 N ATOM 759 CA ILE A 45 -9.359 -19.612 -4.497 1.00 0.00 C ATOM 760 C ILE A 45 -8.971 -21.018 -4.019 1.00 0.00 C ATOM 761 O ILE A 45 -8.719 -21.902 -4.813 1.00 0.00 O ATOM 762 CB ILE A 45 -8.107 -18.784 -4.783 1.00 0.00 C ATOM 763 CG1 ILE A 45 -7.268 -18.670 -3.509 1.00 0.00 C ATOM 764 CG2 ILE A 45 -8.518 -17.385 -5.248 1.00 0.00 C ATOM 765 CD1 ILE A 45 -6.008 -17.852 -3.797 1.00 0.00 C ATOM 0 H ILE A 45 -9.673 -17.967 -3.172 1.00 0.00 H new ATOM 0 HA ILE A 45 -9.979 -19.742 -5.384 1.00 0.00 H new ATOM 0 HB ILE A 45 -7.520 -19.270 -5.562 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -7.850 -18.195 -2.719 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -6.996 -19.663 -3.151 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -7.626 -16.793 -5.452 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -9.117 -17.464 -6.155 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -9.104 -16.900 -4.468 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -5.411 -17.771 -2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -5.423 -18.346 -4.573 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -6.291 -16.855 -4.135 1.00 0.00 H new ATOM 777 N CYS A 46 -8.915 -21.226 -2.735 1.00 0.00 N ATOM 778 CA CYS A 46 -8.535 -22.567 -2.212 1.00 0.00 C ATOM 779 C CYS A 46 -9.741 -23.510 -2.202 1.00 0.00 C ATOM 780 O CYS A 46 -9.603 -24.714 -2.271 1.00 0.00 O ATOM 781 CB CYS A 46 -8.049 -22.308 -0.795 1.00 0.00 C ATOM 782 SG CYS A 46 -7.539 -23.867 -0.032 1.00 0.00 S ATOM 0 H CYS A 46 -9.116 -20.524 -2.023 1.00 0.00 H new ATOM 0 HA CYS A 46 -7.775 -23.045 -2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.213 -21.608 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -8.842 -21.846 -0.207 1.00 0.00 H new ATOM 0 HG CYS A 46 -7.122 -23.642 1.179 1.00 0.00 H new ATOM 788 N ILE A 47 -10.923 -22.971 -2.105 1.00 0.00 N ATOM 789 CA ILE A 47 -12.138 -23.827 -2.076 1.00 0.00 C ATOM 790 C ILE A 47 -12.282 -24.633 -3.372 1.00 0.00 C ATOM 791 O ILE A 47 -12.656 -25.789 -3.354 1.00 0.00 O ATOM 792 CB ILE A 47 -13.292 -22.839 -1.931 1.00 0.00 C ATOM 793 CG1 ILE A 47 -13.150 -22.076 -0.612 1.00 0.00 C ATOM 794 CG2 ILE A 47 -14.614 -23.598 -1.940 1.00 0.00 C ATOM 795 CD1 ILE A 47 -13.163 -23.064 0.555 1.00 0.00 C ATOM 0 H ILE A 47 -11.100 -21.968 -2.044 1.00 0.00 H new ATOM 0 HA ILE A 47 -12.104 -24.558 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 47 -13.272 -22.133 -2.761 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -12.221 -21.505 -0.608 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -13.965 -21.360 -0.505 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -15.439 -22.893 -1.836 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -14.716 -24.140 -2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -14.634 -24.304 -1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -13.062 -22.520 1.494 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -14.103 -23.615 0.555 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -12.333 -23.763 0.449 1.00 0.00 H new ATOM 807 N ILE A 48 -12.010 -24.032 -4.497 1.00 0.00 N ATOM 808 CA ILE A 48 -12.155 -24.765 -5.787 1.00 0.00 C ATOM 809 C ILE A 48 -10.956 -25.685 -6.035 1.00 0.00 C ATOM 810 O ILE A 48 -11.092 -26.753 -6.597 1.00 0.00 O ATOM 811 CB ILE A 48 -12.231 -23.678 -6.864 1.00 0.00 C ATOM 812 CG1 ILE A 48 -10.908 -22.909 -6.922 1.00 0.00 C ATOM 813 CG2 ILE A 48 -13.364 -22.708 -6.529 1.00 0.00 C ATOM 814 CD1 ILE A 48 -10.989 -21.835 -8.009 1.00 0.00 C ATOM 0 H ILE A 48 -11.694 -23.066 -4.579 1.00 0.00 H new ATOM 0 HA ILE A 48 -13.038 -25.404 -5.787 1.00 0.00 H new ATOM 0 HB ILE A 48 -12.419 -24.145 -7.831 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -10.700 -22.449 -5.956 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -10.086 -23.593 -7.133 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -13.419 -21.934 -7.295 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -14.309 -23.251 -6.493 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -13.173 -22.247 -5.560 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -10.047 -21.288 -8.050 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -11.177 -22.307 -8.973 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -11.800 -21.145 -7.779 1.00 0.00 H new ATOM 826 N VAL A 49 -9.784 -25.280 -5.630 1.00 0.00 N ATOM 827 CA VAL A 49 -8.582 -26.134 -5.858 1.00 0.00 C ATOM 828 C VAL A 49 -8.597 -27.350 -4.925 1.00 0.00 C ATOM 829 O VAL A 49 -8.103 -28.408 -5.263 1.00 0.00 O ATOM 830 CB VAL A 49 -7.388 -25.232 -5.544 1.00 0.00 C ATOM 831 CG1 VAL A 49 -6.090 -26.020 -5.744 1.00 0.00 C ATOM 832 CG2 VAL A 49 -7.402 -24.025 -6.481 1.00 0.00 C ATOM 0 H VAL A 49 -9.606 -24.397 -5.152 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.546 -26.522 -6.876 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.450 -24.890 -4.511 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.237 -25.379 -5.521 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.081 -26.882 -5.076 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.027 -26.361 -6.777 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.551 -23.381 -6.258 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.338 -24.366 -7.514 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.327 -23.466 -6.340 1.00 0.00 H new ATOM 842 N MET A 50 -9.152 -27.210 -3.753 1.00 0.00 N ATOM 843 CA MET A 50 -9.188 -28.357 -2.807 1.00 0.00 C ATOM 844 C MET A 50 -10.372 -29.287 -3.105 1.00 0.00 C ATOM 845 O MET A 50 -10.548 -30.300 -2.460 1.00 0.00 O ATOM 846 CB MET A 50 -9.331 -27.729 -1.428 1.00 0.00 C ATOM 847 CG MET A 50 -8.100 -26.870 -1.121 1.00 0.00 C ATOM 848 SD MET A 50 -6.622 -27.912 -1.092 1.00 0.00 S ATOM 849 CE MET A 50 -5.431 -26.606 -0.704 1.00 0.00 C ATOM 0 H MET A 50 -9.582 -26.351 -3.411 1.00 0.00 H new ATOM 0 HA MET A 50 -8.292 -28.973 -2.888 1.00 0.00 H new ATOM 0 HB2 MET A 50 -10.232 -27.117 -1.388 1.00 0.00 H new ATOM 0 HB3 MET A 50 -9.441 -28.507 -0.673 1.00 0.00 H new ATOM 0 HG2 MET A 50 -7.992 -26.090 -1.874 1.00 0.00 H new ATOM 0 HG3 MET A 50 -8.224 -26.370 -0.160 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.426 -27.027 -0.672 1.00 0.00 H new ATOM 0 HE2 MET A 50 -5.476 -25.833 -1.471 1.00 0.00 H new ATOM 0 HE3 MET A 50 -5.672 -26.170 0.265 1.00 0.00 H new ATOM 859 N LEU A 51 -11.184 -28.956 -4.073 1.00 0.00 N ATOM 860 CA LEU A 51 -12.347 -29.834 -4.396 1.00 0.00 C ATOM 861 C LEU A 51 -12.252 -30.333 -5.840 1.00 0.00 C ATOM 862 O LEU A 51 -12.570 -31.467 -6.136 1.00 0.00 O ATOM 863 CB LEU A 51 -13.580 -28.946 -4.214 1.00 0.00 C ATOM 864 CG LEU A 51 -13.672 -28.495 -2.757 1.00 0.00 C ATOM 865 CD1 LEU A 51 -14.907 -27.613 -2.573 1.00 0.00 C ATOM 866 CD2 LEU A 51 -13.781 -29.721 -1.851 1.00 0.00 C ATOM 0 H LEU A 51 -11.094 -28.121 -4.651 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.384 -30.717 -3.759 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -13.517 -28.079 -4.871 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -14.480 -29.493 -4.494 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.779 -27.928 -2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -14.973 -27.291 -1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -14.829 -26.739 -3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.801 -28.179 -2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.847 -29.400 -0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.674 -30.289 -2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.900 -30.350 -1.982 1.00 0.00 H new ATOM 878 N LEU A 52 -11.817 -29.495 -6.740 1.00 0.00 N ATOM 879 CA LEU A 52 -11.704 -29.925 -8.164 1.00 0.00 C ATOM 880 C LEU A 52 -10.277 -29.695 -8.673 1.00 0.00 C ATOM 881 O LEU A 52 -10.117 -29.527 -9.871 1.00 0.00 O ATOM 882 CB LEU A 52 -12.694 -29.040 -8.923 1.00 0.00 C ATOM 883 CG LEU A 52 -14.103 -29.260 -8.367 1.00 0.00 C ATOM 884 CD1 LEU A 52 -15.097 -28.385 -9.134 1.00 0.00 C ATOM 885 CD2 LEU A 52 -14.491 -30.732 -8.530 1.00 0.00 C ATOM 886 OXT LEU A 52 -9.372 -29.691 -7.857 1.00 0.00 O ATOM 0 H LEU A 52 -11.535 -28.533 -6.553 1.00 0.00 H new ATOM 0 HA LEU A 52 -11.921 -30.985 -8.296 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -12.412 -27.992 -8.824 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -12.670 -29.278 -9.987 1.00 0.00 H new ATOM 0 HG LEU A 52 -14.122 -28.992 -7.311 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -16.100 -28.542 -8.738 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -14.822 -27.336 -9.021 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -15.078 -28.653 -10.190 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -15.494 -30.890 -8.134 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -14.472 -30.999 -9.587 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -13.784 -31.357 -7.985 1.00 0.00 H new