USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 371 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 ARG N :NH3+ -158:sc= -0.135 (180deg=-0.9) USER MOD Single : A 2 SER OG : rot 180:sc= -0.748 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -76:sc= 0.0163 USER MOD Single : A 21 CYS SG : rot 72:sc= 0.144 USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.000196) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.458 X(o=-0.46,f=-0.052) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc=-7.58e-05 X(o=-7.6e-05,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.588 3.333 -12.453 1.00 0.00 N ATOM 2 CA ARG A 1 12.250 2.053 -12.073 1.00 0.00 C ATOM 3 C ARG A 1 11.187 1.051 -11.637 1.00 0.00 C ATOM 4 O ARG A 1 10.893 0.919 -10.449 1.00 0.00 O ATOM 5 CB ARG A 1 13.233 2.301 -10.924 1.00 0.00 C ATOM 6 CG ARG A 1 14.240 3.388 -11.314 1.00 0.00 C ATOM 7 CD ARG A 1 15.134 2.886 -12.450 1.00 0.00 C ATOM 8 NE ARG A 1 16.181 3.871 -12.740 1.00 0.00 N ATOM 9 CZ ARG A 1 17.247 4.072 -11.950 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.436 3.394 -10.844 1.00 0.00 N ATOM 11 NH2 ARG A 1 18.124 4.975 -12.294 1.00 0.00 N ATOM 0 H1 ARG A 1 12.214 3.874 -13.083 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.695 3.129 -12.945 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.392 3.890 -11.597 1.00 0.00 H new ATOM 0 HA ARG A 1 12.797 1.655 -12.928 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.689 2.603 -10.029 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.759 1.378 -10.680 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.713 4.290 -11.626 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.850 3.657 -10.452 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.586 1.934 -12.173 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.535 2.707 -13.343 1.00 0.00 H new ATOM 0 HE ARG A 1 16.094 4.433 -13.587 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.760 2.685 -10.558 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.259 3.575 -10.269 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.993 5.513 -13.150 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.941 5.142 -11.707 1.00 0.00 H new ATOM 25 N SER A 2 10.615 0.345 -12.607 1.00 0.00 N ATOM 26 CA SER A 2 9.571 -0.630 -12.315 1.00 0.00 C ATOM 27 C SER A 2 10.086 -1.707 -11.366 1.00 0.00 C ATOM 28 O SER A 2 11.275 -2.026 -11.357 1.00 0.00 O ATOM 29 CB SER A 2 9.086 -1.280 -13.612 1.00 0.00 C ATOM 30 OG SER A 2 10.061 -2.212 -14.059 1.00 0.00 O ATOM 0 H SER A 2 10.855 0.429 -13.595 1.00 0.00 H new ATOM 0 HA SER A 2 8.742 -0.110 -11.836 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.133 -1.783 -13.447 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.917 -0.519 -14.374 1.00 0.00 H new ATOM 0 HG SER A 2 9.755 -2.633 -14.889 1.00 0.00 H new ATOM 36 N LEU A 3 9.179 -2.263 -10.570 1.00 0.00 N ATOM 37 CA LEU A 3 9.539 -3.314 -9.623 1.00 0.00 C ATOM 38 C LEU A 3 10.150 -4.521 -10.337 1.00 0.00 C ATOM 39 O LEU A 3 11.048 -5.173 -9.805 1.00 0.00 O ATOM 40 CB LEU A 3 8.300 -3.754 -8.840 1.00 0.00 C ATOM 41 CG LEU A 3 8.706 -4.736 -7.739 1.00 0.00 C ATOM 42 CD1 LEU A 3 9.481 -3.991 -6.651 1.00 0.00 C ATOM 43 CD2 LEU A 3 7.450 -5.363 -7.129 1.00 0.00 C ATOM 0 H LEU A 3 8.192 -2.005 -10.561 1.00 0.00 H new ATOM 0 HA LEU A 3 10.284 -2.909 -8.938 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.807 -2.886 -8.402 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.581 -4.223 -9.512 1.00 0.00 H new ATOM 0 HG LEU A 3 9.336 -5.518 -8.163 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.770 -4.690 -5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.375 -3.541 -7.084 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.851 -3.209 -6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.737 -6.063 -6.344 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.822 -4.580 -6.705 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.895 -5.893 -7.903 1.00 0.00 H new ATOM 55 N LEU A 4 9.663 -4.815 -11.540 1.00 0.00 N ATOM 56 CA LEU A 4 10.134 -5.979 -12.285 1.00 0.00 C ATOM 57 C LEU A 4 11.648 -5.924 -12.472 1.00 0.00 C ATOM 58 O LEU A 4 12.334 -6.938 -12.350 1.00 0.00 O ATOM 59 CB LEU A 4 9.439 -6.028 -13.650 1.00 0.00 C ATOM 60 CG LEU A 4 9.734 -7.364 -14.347 1.00 0.00 C ATOM 61 CD1 LEU A 4 8.569 -7.733 -15.271 1.00 0.00 C ATOM 62 CD2 LEU A 4 11.018 -7.246 -15.178 1.00 0.00 C ATOM 0 H LEU A 4 8.947 -4.267 -12.017 1.00 0.00 H new ATOM 0 HA LEU A 4 9.892 -6.879 -11.720 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.363 -5.905 -13.523 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.783 -5.201 -14.271 1.00 0.00 H new ATOM 0 HG LEU A 4 9.861 -8.138 -13.590 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.782 -8.682 -15.764 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.655 -7.826 -14.685 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.440 -6.954 -16.023 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.222 -8.197 -15.670 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.894 -6.467 -15.931 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.852 -6.989 -14.525 1.00 0.00 H new ATOM 74 N GLU A 5 12.165 -4.728 -12.733 1.00 0.00 N ATOM 75 CA GLU A 5 13.602 -4.557 -12.927 1.00 0.00 C ATOM 76 C GLU A 5 14.375 -4.988 -11.681 1.00 0.00 C ATOM 77 O GLU A 5 15.452 -5.575 -11.783 1.00 0.00 O ATOM 78 CB GLU A 5 13.914 -3.091 -13.239 1.00 0.00 C ATOM 79 CG GLU A 5 13.278 -2.697 -14.574 1.00 0.00 C ATOM 80 CD GLU A 5 13.871 -3.527 -15.708 1.00 0.00 C ATOM 81 OE1 GLU A 5 13.329 -4.582 -15.991 1.00 0.00 O ATOM 82 OE2 GLU A 5 14.860 -3.094 -16.277 1.00 0.00 O ATOM 0 H GLU A 5 11.618 -3.871 -12.815 1.00 0.00 H new ATOM 0 HA GLU A 5 13.911 -5.184 -13.763 1.00 0.00 H new ATOM 0 HB2 GLU A 5 13.534 -2.452 -12.442 1.00 0.00 H new ATOM 0 HB3 GLU A 5 14.993 -2.941 -13.281 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.199 -2.848 -14.529 1.00 0.00 H new ATOM 0 HG3 GLU A 5 13.444 -1.637 -14.765 1.00 0.00 H new ATOM 89 N GLY A 6 13.821 -4.696 -10.508 1.00 0.00 N ATOM 90 CA GLY A 6 14.454 -5.085 -9.252 1.00 0.00 C ATOM 91 C GLY A 6 15.671 -4.218 -8.926 1.00 0.00 C ATOM 92 O GLY A 6 16.609 -4.681 -8.278 1.00 0.00 O ATOM 0 H GLY A 6 12.940 -4.194 -10.401 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.728 -5.009 -8.442 1.00 0.00 H new ATOM 0 HA3 GLY A 6 14.759 -6.130 -9.309 1.00 0.00 H new ATOM 96 N GLU A 7 15.658 -2.963 -9.373 1.00 0.00 N ATOM 97 CA GLU A 7 16.763 -2.050 -9.098 1.00 0.00 C ATOM 98 C GLU A 7 16.237 -0.692 -8.644 1.00 0.00 C ATOM 99 O GLU A 7 15.350 -0.117 -9.276 1.00 0.00 O ATOM 100 CB GLU A 7 17.615 -1.871 -10.356 1.00 0.00 C ATOM 101 CG GLU A 7 18.869 -1.057 -10.015 1.00 0.00 C ATOM 102 CD GLU A 7 19.719 -0.766 -11.257 1.00 0.00 C ATOM 103 OE1 GLU A 7 19.337 -1.157 -12.351 1.00 0.00 O ATOM 104 OE2 GLU A 7 20.757 -0.147 -11.093 1.00 0.00 O ATOM 0 H GLU A 7 14.900 -2.559 -9.923 1.00 0.00 H new ATOM 0 HA GLU A 7 17.372 -2.477 -8.301 1.00 0.00 H new ATOM 0 HB2 GLU A 7 17.898 -2.844 -10.757 1.00 0.00 H new ATOM 0 HB3 GLU A 7 17.038 -1.363 -11.129 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.575 -0.117 -9.548 1.00 0.00 H new ATOM 0 HG3 GLU A 7 19.468 -1.602 -9.285 1.00 0.00 H new ATOM 111 N ILE A 8 16.787 -0.185 -7.543 1.00 0.00 N ATOM 112 CA ILE A 8 16.396 1.125 -7.026 1.00 0.00 C ATOM 113 C ILE A 8 17.561 2.113 -7.141 1.00 0.00 C ATOM 114 O ILE A 8 18.716 1.688 -7.186 1.00 0.00 O ATOM 115 CB ILE A 8 15.964 1.005 -5.563 1.00 0.00 C ATOM 116 CG1 ILE A 8 17.105 0.409 -4.734 1.00 0.00 C ATOM 117 CG2 ILE A 8 14.738 0.094 -5.468 1.00 0.00 C ATOM 118 CD1 ILE A 8 16.750 0.484 -3.247 1.00 0.00 C ATOM 0 H ILE A 8 17.503 -0.660 -6.993 1.00 0.00 H new ATOM 0 HA ILE A 8 15.559 1.495 -7.618 1.00 0.00 H new ATOM 0 HB ILE A 8 15.717 1.994 -5.178 1.00 0.00 H new ATOM 0 HG12 ILE A 8 17.278 -0.627 -5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 8 18.030 0.953 -4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 8 14.429 0.007 -4.426 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.923 0.518 -6.054 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.988 -0.894 -5.856 1.00 0.00 H new ATOM 0 HD11 ILE A 8 17.562 0.060 -2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 8 16.599 1.525 -2.961 1.00 0.00 H new ATOM 0 HD13 ILE A 8 15.835 -0.079 -3.062 1.00 0.00 H new ATOM 130 N PRO A 9 17.300 3.404 -7.187 1.00 0.00 N ATOM 131 CA PRO A 9 18.397 4.415 -7.305 1.00 0.00 C ATOM 132 C PRO A 9 19.400 4.314 -6.159 1.00 0.00 C ATOM 133 O PRO A 9 19.176 4.859 -5.078 1.00 0.00 O ATOM 134 CB PRO A 9 17.683 5.772 -7.286 1.00 0.00 C ATOM 135 CG PRO A 9 16.263 5.485 -7.634 1.00 0.00 C ATOM 136 CD PRO A 9 15.980 4.067 -7.145 1.00 0.00 C ATOM 0 HA PRO A 9 18.981 4.261 -8.213 1.00 0.00 H new ATOM 0 HB2 PRO A 9 17.759 6.241 -6.305 1.00 0.00 H new ATOM 0 HB3 PRO A 9 18.131 6.460 -8.003 1.00 0.00 H new ATOM 0 HG2 PRO A 9 15.594 6.201 -7.158 1.00 0.00 H new ATOM 0 HG3 PRO A 9 16.102 5.565 -8.709 1.00 0.00 H new ATOM 0 HD2 PRO A 9 15.566 4.068 -6.137 1.00 0.00 H new ATOM 0 HD3 PRO A 9 15.258 3.560 -7.786 1.00 0.00 H new ATOM 144 N PHE A 10 20.505 3.614 -6.399 1.00 0.00 N ATOM 145 CA PHE A 10 21.549 3.478 -5.388 1.00 0.00 C ATOM 146 C PHE A 10 20.972 2.887 -4.096 1.00 0.00 C ATOM 147 O PHE A 10 20.644 3.635 -3.171 1.00 0.00 O ATOM 148 CB PHE A 10 22.183 4.843 -5.103 1.00 0.00 C ATOM 149 CG PHE A 10 22.624 5.577 -6.348 1.00 0.00 C ATOM 150 CD1 PHE A 10 23.895 5.341 -6.888 1.00 0.00 C ATOM 151 CD2 PHE A 10 21.762 6.494 -6.962 1.00 0.00 C ATOM 152 CE1 PHE A 10 24.303 6.022 -8.041 1.00 0.00 C ATOM 153 CE2 PHE A 10 22.171 7.174 -8.115 1.00 0.00 C ATOM 154 CZ PHE A 10 23.441 6.939 -8.655 1.00 0.00 C ATOM 0 H PHE A 10 20.700 3.135 -7.278 1.00 0.00 H new ATOM 0 HA PHE A 10 22.315 2.801 -5.768 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.467 5.461 -4.562 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.044 4.705 -4.449 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.560 4.634 -6.415 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.782 6.676 -6.546 1.00 0.00 H new ATOM 0 HE1 PHE A 10 25.283 5.840 -8.457 1.00 0.00 H new ATOM 0 HE2 PHE A 10 21.506 7.881 -8.589 1.00 0.00 H new ATOM 0 HZ PHE A 10 23.756 7.465 -9.544 1.00 0.00 H new ATOM 164 N PRO A 11 20.829 1.580 -4.005 1.00 0.00 N ATOM 165 CA PRO A 11 20.222 0.947 -2.792 1.00 0.00 C ATOM 166 C PRO A 11 21.001 1.286 -1.514 1.00 0.00 C ATOM 167 O PRO A 11 22.223 1.447 -1.571 1.00 0.00 O ATOM 168 CB PRO A 11 20.271 -0.560 -3.075 1.00 0.00 C ATOM 169 CG PRO A 11 20.432 -0.687 -4.551 1.00 0.00 C ATOM 170 CD PRO A 11 21.196 0.554 -5.003 1.00 0.00 C ATOM 0 HA PRO A 11 19.209 1.310 -2.618 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.101 -1.031 -2.548 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.359 -1.052 -2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 11 20.978 -1.595 -4.807 1.00 0.00 H new ATOM 0 HG3 PRO A 11 19.462 -0.749 -5.045 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.272 0.378 -5.018 1.00 0.00 H new ATOM 0 HD3 PRO A 11 20.908 0.855 -6.010 1.00 0.00 H new ATOM 178 N PRO A 12 20.350 1.376 -0.370 1.00 0.00 N ATOM 179 CA PRO A 12 21.060 1.712 0.902 1.00 0.00 C ATOM 180 C PRO A 12 22.201 0.741 1.188 1.00 0.00 C ATOM 181 O PRO A 12 23.358 1.141 1.300 1.00 0.00 O ATOM 182 CB PRO A 12 19.983 1.622 1.989 1.00 0.00 C ATOM 183 CG PRO A 12 18.682 1.742 1.274 1.00 0.00 C ATOM 184 CD PRO A 12 18.908 1.168 -0.122 1.00 0.00 C ATOM 0 HA PRO A 12 21.521 2.699 0.853 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.048 0.677 2.528 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.101 2.418 2.725 1.00 0.00 H new ATOM 0 HG2 PRO A 12 17.898 1.195 1.798 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.362 2.783 1.220 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.645 0.111 -0.166 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.298 1.679 -0.867 1.00 0.00 H new ATOM 192 N THR A 13 21.871 -0.542 1.279 1.00 0.00 N ATOM 193 CA THR A 13 22.875 -1.560 1.591 1.00 0.00 C ATOM 194 C THR A 13 23.971 -1.665 0.523 1.00 0.00 C ATOM 195 O THR A 13 25.036 -2.218 0.791 1.00 0.00 O ATOM 196 CB THR A 13 22.197 -2.923 1.747 1.00 0.00 C ATOM 197 OG1 THR A 13 21.582 -3.288 0.520 1.00 0.00 O ATOM 198 CG2 THR A 13 21.140 -2.853 2.851 1.00 0.00 C ATOM 0 H THR A 13 20.927 -0.903 1.143 1.00 0.00 H new ATOM 0 HA THR A 13 23.353 -1.256 2.522 1.00 0.00 H new ATOM 0 HB THR A 13 22.945 -3.669 2.015 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.149 -4.162 0.618 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.660 -3.826 2.958 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.615 -2.577 3.793 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.390 -2.106 2.590 1.00 0.00 H new ATOM 206 N SER A 14 23.751 -1.092 -0.659 1.00 0.00 N ATOM 207 CA SER A 14 24.692 -1.257 -1.763 1.00 0.00 C ATOM 208 C SER A 14 25.841 -0.278 -1.587 1.00 0.00 C ATOM 209 O SER A 14 27.015 -0.648 -1.620 1.00 0.00 O ATOM 210 CB SER A 14 23.994 -1.004 -3.100 1.00 0.00 C ATOM 211 OG SER A 14 23.752 0.389 -3.245 1.00 0.00 O ATOM 0 H SER A 14 22.938 -0.515 -0.875 1.00 0.00 H new ATOM 0 HA SER A 14 25.074 -2.278 -1.760 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.613 -1.365 -3.921 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.054 -1.555 -3.143 1.00 0.00 H new ATOM 0 HG SER A 14 22.994 0.650 -2.681 1.00 0.00 H new ATOM 217 N ILE A 15 25.482 0.974 -1.343 1.00 0.00 N ATOM 218 CA ILE A 15 26.474 1.981 -0.989 1.00 0.00 C ATOM 219 C ILE A 15 27.165 1.571 0.309 1.00 0.00 C ATOM 220 O ILE A 15 28.385 1.669 0.435 1.00 0.00 O ATOM 221 CB ILE A 15 25.803 3.348 -0.813 1.00 0.00 C ATOM 222 CG1 ILE A 15 25.016 3.731 -2.077 1.00 0.00 C ATOM 223 CG2 ILE A 15 26.867 4.413 -0.534 1.00 0.00 C ATOM 224 CD1 ILE A 15 25.912 3.755 -3.326 1.00 0.00 C ATOM 0 H ILE A 15 24.522 1.315 -1.383 1.00 0.00 H new ATOM 0 HA ILE A 15 27.211 2.056 -1.788 1.00 0.00 H new ATOM 0 HB ILE A 15 25.112 3.289 0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 15 24.203 3.021 -2.227 1.00 0.00 H new ATOM 0 HG13 ILE A 15 24.561 4.712 -1.938 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.387 5.383 -0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.408 4.157 0.377 1.00 0.00 H new ATOM 0 HG23 ILE A 15 27.565 4.458 -1.370 1.00 0.00 H new ATOM 0 HD11 ILE A 15 25.316 4.030 -4.196 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.710 4.484 -3.187 1.00 0.00 H new ATOM 0 HD13 ILE A 15 26.346 2.767 -3.481 1.00 0.00 H new ATOM 236 N LEU A 16 26.382 1.067 1.261 1.00 0.00 N ATOM 237 CA LEU A 16 26.938 0.621 2.532 1.00 0.00 C ATOM 238 C LEU A 16 27.969 -0.483 2.304 1.00 0.00 C ATOM 239 O LEU A 16 29.029 -0.496 2.925 1.00 0.00 O ATOM 240 CB LEU A 16 25.810 0.107 3.431 1.00 0.00 C ATOM 241 CG LEU A 16 26.334 -0.126 4.855 1.00 0.00 C ATOM 242 CD1 LEU A 16 25.190 0.049 5.860 1.00 0.00 C ATOM 243 CD2 LEU A 16 26.900 -1.546 4.974 1.00 0.00 C ATOM 0 H LEU A 16 25.371 0.959 1.176 1.00 0.00 H new ATOM 0 HA LEU A 16 27.433 1.462 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.992 0.828 3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.407 -0.822 3.027 1.00 0.00 H new ATOM 0 HG LEU A 16 27.121 0.597 5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 16 25.565 -0.117 6.870 1.00 0.00 H new ATOM 0 HD12 LEU A 16 24.789 1.060 5.783 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.401 -0.671 5.643 1.00 0.00 H new ATOM 0 HD21 LEU A 16 27.271 -1.706 5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.115 -2.270 4.756 1.00 0.00 H new ATOM 0 HD23 LEU A 16 27.717 -1.673 4.264 1.00 0.00 H new ATOM 255 N LEU A 17 27.676 -1.383 1.371 1.00 0.00 N ATOM 256 CA LEU A 17 28.545 -2.530 1.127 1.00 0.00 C ATOM 257 C LEU A 17 29.908 -2.066 0.631 1.00 0.00 C ATOM 258 O LEU A 17 30.947 -2.549 1.080 1.00 0.00 O ATOM 259 CB LEU A 17 27.906 -3.455 0.089 1.00 0.00 C ATOM 260 CG LEU A 17 28.749 -4.723 -0.062 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.604 -5.586 1.193 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.264 -5.511 -1.281 1.00 0.00 C ATOM 0 H LEU A 17 26.849 -1.342 0.775 1.00 0.00 H new ATOM 0 HA LEU A 17 28.677 -3.073 2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.893 -3.715 0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.828 -2.942 -0.870 1.00 0.00 H new ATOM 0 HG LEU A 17 29.796 -4.451 -0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.205 -6.489 1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.946 -5.024 2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.558 -5.860 1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.863 -6.415 -1.391 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.217 -5.783 -1.145 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.366 -4.897 -2.176 1.00 0.00 H new ATOM 274 N LEU A 18 29.896 -1.105 -0.285 1.00 0.00 N ATOM 275 CA LEU A 18 31.140 -0.546 -0.803 1.00 0.00 C ATOM 276 C LEU A 18 31.953 0.053 0.340 1.00 0.00 C ATOM 277 O LEU A 18 33.162 -0.158 0.432 1.00 0.00 O ATOM 278 CB LEU A 18 30.835 0.533 -1.846 1.00 0.00 C ATOM 279 CG LEU A 18 32.133 1.010 -2.503 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.570 0.004 -3.571 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.899 2.374 -3.158 1.00 0.00 C ATOM 0 H LEU A 18 29.048 -0.699 -0.682 1.00 0.00 H new ATOM 0 HA LEU A 18 31.718 -1.341 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.159 0.137 -2.604 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.327 1.374 -1.373 1.00 0.00 H new ATOM 0 HG LEU A 18 32.912 1.095 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.494 0.346 -4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.736 -0.969 -3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.792 -0.083 -4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.822 2.716 -3.627 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.119 2.285 -3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.589 3.093 -2.400 1.00 0.00 H new ATOM 293 N LEU A 19 31.271 0.763 1.235 1.00 0.00 N ATOM 294 CA LEU A 19 31.945 1.356 2.386 1.00 0.00 C ATOM 295 C LEU A 19 32.591 0.274 3.248 1.00 0.00 C ATOM 296 O LEU A 19 33.708 0.442 3.738 1.00 0.00 O ATOM 297 CB LEU A 19 30.948 2.156 3.229 1.00 0.00 C ATOM 298 CG LEU A 19 30.385 3.318 2.406 1.00 0.00 C ATOM 299 CD1 LEU A 19 29.259 3.998 3.187 1.00 0.00 C ATOM 300 CD2 LEU A 19 31.495 4.336 2.133 1.00 0.00 C ATOM 0 H LEU A 19 30.268 0.940 1.188 1.00 0.00 H new ATOM 0 HA LEU A 19 32.723 2.024 2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.137 1.508 3.562 1.00 0.00 H new ATOM 0 HB3 LEU A 19 31.439 2.537 4.124 1.00 0.00 H new ATOM 0 HG LEU A 19 29.997 2.937 1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.858 4.825 2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.467 3.276 3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.649 4.378 4.131 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.094 5.163 1.547 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.882 4.715 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.301 3.856 1.578 1.00 0.00 H new ATOM 312 N ALA A 20 31.901 -0.852 3.402 1.00 0.00 N ATOM 313 CA ALA A 20 32.404 -1.929 4.248 1.00 0.00 C ATOM 314 C ALA A 20 33.719 -2.476 3.703 1.00 0.00 C ATOM 315 O ALA A 20 34.689 -2.644 4.443 1.00 0.00 O ATOM 316 CB ALA A 20 31.374 -3.058 4.324 1.00 0.00 C ATOM 0 H ALA A 20 31.003 -1.042 2.958 1.00 0.00 H new ATOM 0 HA ALA A 20 32.579 -1.526 5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.757 -3.858 4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.445 -2.675 4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.185 -3.446 3.323 1.00 0.00 H new ATOM 322 N CYS A 21 33.761 -2.716 2.398 1.00 0.00 N ATOM 323 CA CYS A 21 34.939 -3.313 1.782 1.00 0.00 C ATOM 324 C CYS A 21 36.156 -2.412 1.959 1.00 0.00 C ATOM 325 O CYS A 21 37.219 -2.868 2.381 1.00 0.00 O ATOM 326 CB CYS A 21 34.685 -3.549 0.292 1.00 0.00 C ATOM 327 SG CYS A 21 33.352 -4.757 0.092 1.00 0.00 S ATOM 0 H CYS A 21 33.000 -2.509 1.751 1.00 0.00 H new ATOM 0 HA CYS A 21 35.137 -4.266 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.417 -2.612 -0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.593 -3.910 -0.190 1.00 0.00 H new ATOM 0 HG CYS A 21 32.217 -4.208 0.409 1.00 0.00 H new ATOM 333 N ILE A 22 35.985 -1.126 1.671 1.00 0.00 N ATOM 334 CA ILE A 22 37.106 -0.194 1.737 1.00 0.00 C ATOM 335 C ILE A 22 37.642 -0.069 3.163 1.00 0.00 C ATOM 336 O ILE A 22 38.854 -0.005 3.368 1.00 0.00 O ATOM 337 CB ILE A 22 36.704 1.177 1.182 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.469 1.713 1.915 1.00 0.00 C ATOM 339 CG2 ILE A 22 36.393 1.036 -0.311 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.147 3.129 1.428 1.00 0.00 C ATOM 0 H ILE A 22 35.096 -0.710 1.394 1.00 0.00 H new ATOM 0 HA ILE A 22 37.909 -0.593 1.116 1.00 0.00 H new ATOM 0 HB ILE A 22 37.526 1.878 1.330 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.617 1.056 1.739 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.648 1.721 2.990 1.00 0.00 H new ATOM 0 HG21 ILE A 22 36.106 2.006 -0.716 1.00 0.00 H new ATOM 0 HG22 ILE A 22 37.277 0.672 -0.834 1.00 0.00 H new ATOM 0 HG23 ILE A 22 35.574 0.329 -0.447 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.268 3.503 1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 22 35.995 3.784 1.627 1.00 0.00 H new ATOM 0 HD13 ILE A 22 34.948 3.109 0.357 1.00 0.00 H new ATOM 352 N PHE A 23 36.751 -0.082 4.149 1.00 0.00 N ATOM 353 CA PHE A 23 37.172 0.053 5.539 1.00 0.00 C ATOM 354 C PHE A 23 38.065 -1.115 5.943 1.00 0.00 C ATOM 355 O PHE A 23 39.170 -0.922 6.450 1.00 0.00 O ATOM 356 CB PHE A 23 35.946 0.099 6.452 1.00 0.00 C ATOM 357 CG PHE A 23 36.285 0.364 7.900 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.541 -0.706 8.766 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.341 1.679 8.377 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.854 -0.461 10.108 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.654 1.924 9.720 1.00 0.00 C ATOM 362 CZ PHE A 23 36.910 0.854 10.585 1.00 0.00 C ATOM 0 H PHE A 23 35.745 -0.183 4.015 1.00 0.00 H new ATOM 0 HA PHE A 23 37.737 0.980 5.641 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.267 0.875 6.098 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.412 -0.849 6.379 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.497 -1.721 8.398 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.143 2.505 7.709 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.052 -1.286 10.776 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.698 2.938 10.088 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.151 1.043 11.621 1.00 0.00 H new ATOM 372 N LEU A 24 37.599 -2.328 5.666 1.00 0.00 N ATOM 373 CA LEU A 24 38.295 -3.524 6.126 1.00 0.00 C ATOM 374 C LEU A 24 39.684 -3.642 5.508 1.00 0.00 C ATOM 375 O LEU A 24 40.654 -3.931 6.209 1.00 0.00 O ATOM 376 CB LEU A 24 37.477 -4.769 5.776 1.00 0.00 C ATOM 377 CG LEU A 24 36.111 -4.706 6.464 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.243 -5.869 5.980 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.293 -4.813 7.980 1.00 0.00 C ATOM 0 H LEU A 24 36.750 -2.508 5.130 1.00 0.00 H new ATOM 0 HA LEU A 24 38.410 -3.443 7.207 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.347 -4.837 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.011 -5.666 6.090 1.00 0.00 H new ATOM 0 HG LEU A 24 35.629 -3.759 6.220 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.270 -5.825 6.469 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.110 -5.799 4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.730 -6.813 6.225 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.319 -4.768 8.467 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.777 -5.759 8.223 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.913 -3.988 8.331 1.00 0.00 H new ATOM 391 N ILE A 25 39.787 -3.397 4.205 1.00 0.00 N ATOM 392 CA ILE A 25 41.058 -3.593 3.514 1.00 0.00 C ATOM 393 C ILE A 25 42.112 -2.588 3.978 1.00 0.00 C ATOM 394 O ILE A 25 43.244 -2.972 4.270 1.00 0.00 O ATOM 395 CB ILE A 25 40.864 -3.528 1.994 1.00 0.00 C ATOM 396 CG1 ILE A 25 42.176 -3.892 1.295 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.427 -2.127 1.563 1.00 0.00 C ATOM 398 CD1 ILE A 25 42.468 -5.380 1.497 1.00 0.00 C ATOM 0 H ILE A 25 39.022 -3.069 3.615 1.00 0.00 H new ATOM 0 HA ILE A 25 41.425 -4.587 3.769 1.00 0.00 H new ATOM 0 HB ILE A 25 40.086 -4.237 1.712 1.00 0.00 H new ATOM 0 HG12 ILE A 25 42.108 -3.665 0.231 1.00 0.00 H new ATOM 0 HG13 ILE A 25 42.993 -3.293 1.697 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.295 -2.104 0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 25 39.485 -1.874 2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 25 41.189 -1.403 1.851 1.00 0.00 H new ATOM 0 HD11 ILE A 25 43.402 -5.638 0.999 1.00 0.00 H new ATOM 0 HD12 ILE A 25 42.554 -5.593 2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 25 41.656 -5.971 1.074 1.00 0.00 H new ATOM 410 N LYS A 26 41.737 -1.314 4.090 1.00 0.00 N ATOM 411 CA LYS A 26 42.700 -0.283 4.468 1.00 0.00 C ATOM 412 C LYS A 26 43.236 -0.498 5.881 1.00 0.00 C ATOM 413 O LYS A 26 44.436 -0.354 6.117 1.00 0.00 O ATOM 414 CB LYS A 26 42.063 1.105 4.364 1.00 0.00 C ATOM 415 CG LYS A 26 41.591 1.365 2.929 1.00 0.00 C ATOM 416 CD LYS A 26 42.793 1.450 1.985 1.00 0.00 C ATOM 417 CE LYS A 26 42.326 1.936 0.612 1.00 0.00 C ATOM 418 NZ LYS A 26 42.223 3.423 0.621 1.00 0.00 N ATOM 0 H LYS A 26 40.789 -0.976 3.927 1.00 0.00 H new ATOM 0 HA LYS A 26 43.538 -0.352 3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.220 1.178 5.051 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.784 1.867 4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 26 40.923 0.566 2.608 1.00 0.00 H new ATOM 0 HG3 LYS A 26 41.021 2.293 2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.540 2.133 2.390 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.269 0.473 1.895 1.00 0.00 H new ATOM 0 HE2 LYS A 26 43.027 1.614 -0.158 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.360 1.495 0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 41.526 3.727 -0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 41.921 3.744 1.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 43.150 3.837 0.395 1.00 0.00 H new ATOM 432 N ILE A 27 42.352 -0.839 6.817 1.00 0.00 N ATOM 433 CA ILE A 27 42.770 -1.011 8.206 1.00 0.00 C ATOM 434 C ILE A 27 43.649 -2.249 8.387 1.00 0.00 C ATOM 435 O ILE A 27 44.604 -2.224 9.163 1.00 0.00 O ATOM 436 CB ILE A 27 41.545 -1.072 9.130 1.00 0.00 C ATOM 437 CG1 ILE A 27 42.008 -1.078 10.589 1.00 0.00 C ATOM 438 CG2 ILE A 27 40.713 -2.326 8.852 1.00 0.00 C ATOM 439 CD1 ILE A 27 42.580 0.294 10.950 1.00 0.00 C ATOM 0 H ILE A 27 41.360 -0.999 6.644 1.00 0.00 H new ATOM 0 HA ILE A 27 43.373 -0.145 8.479 1.00 0.00 H new ATOM 0 HB ILE A 27 40.923 -0.197 8.940 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.172 -1.319 11.246 1.00 0.00 H new ATOM 0 HG13 ILE A 27 42.764 -1.849 10.738 1.00 0.00 H new ATOM 0 HG21 ILE A 27 39.851 -2.346 9.519 1.00 0.00 H new ATOM 0 HG22 ILE A 27 40.371 -2.314 7.817 1.00 0.00 H new ATOM 0 HG23 ILE A 27 41.324 -3.213 9.021 1.00 0.00 H new ATOM 0 HD11 ILE A 27 42.909 0.289 11.989 1.00 0.00 H new ATOM 0 HD12 ILE A 27 43.427 0.517 10.302 1.00 0.00 H new ATOM 0 HD13 ILE A 27 41.811 1.055 10.817 1.00 0.00 H new ATOM 451 N LEU A 28 43.331 -3.327 7.674 1.00 0.00 N ATOM 452 CA LEU A 28 44.106 -4.558 7.787 1.00 0.00 C ATOM 453 C LEU A 28 45.535 -4.346 7.298 1.00 0.00 C ATOM 454 O LEU A 28 46.491 -4.789 7.935 1.00 0.00 O ATOM 455 CB LEU A 28 43.439 -5.665 6.966 1.00 0.00 C ATOM 456 CG LEU A 28 44.166 -6.992 7.196 1.00 0.00 C ATOM 457 CD1 LEU A 28 43.875 -7.497 8.610 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.674 -8.022 6.177 1.00 0.00 C ATOM 0 H LEU A 28 42.551 -3.373 7.019 1.00 0.00 H new ATOM 0 HA LEU A 28 44.140 -4.850 8.837 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.391 -5.760 7.251 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.460 -5.407 5.907 1.00 0.00 H new ATOM 0 HG LEU A 28 45.239 -6.844 7.078 1.00 0.00 H new ATOM 0 HD11 LEU A 28 44.393 -8.442 8.773 1.00 0.00 H new ATOM 0 HD12 LEU A 28 44.222 -6.763 9.337 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.802 -7.646 8.729 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.190 -8.968 6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 28 42.601 -8.169 6.297 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.880 -7.663 5.169 1.00 0.00 H new ATOM 470 N ALA A 29 45.675 -3.666 6.165 1.00 0.00 N ATOM 471 CA ALA A 29 46.995 -3.393 5.607 1.00 0.00 C ATOM 472 C ALA A 29 47.805 -2.479 6.523 1.00 0.00 C ATOM 473 O ALA A 29 49.017 -2.646 6.665 1.00 0.00 O ATOM 474 CB ALA A 29 46.851 -2.737 4.232 1.00 0.00 C ATOM 0 H ALA A 29 44.897 -3.296 5.618 1.00 0.00 H new ATOM 0 HA ALA A 29 47.524 -4.341 5.512 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.840 -2.535 3.820 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.309 -3.407 3.564 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.301 -1.801 4.331 1.00 0.00 H new ATOM 480 N ALA A 30 47.134 -1.514 7.145 1.00 0.00 N ATOM 481 CA ALA A 30 47.817 -0.555 8.012 1.00 0.00 C ATOM 482 C ALA A 30 49.011 0.109 7.315 1.00 0.00 C ATOM 483 O ALA A 30 49.917 0.614 7.981 1.00 0.00 O ATOM 484 CB ALA A 30 48.300 -1.261 9.280 1.00 0.00 C ATOM 0 H ALA A 30 46.127 -1.374 7.067 1.00 0.00 H new ATOM 0 HA ALA A 30 47.100 0.227 8.262 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.809 -0.544 9.924 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.446 -1.682 9.810 1.00 0.00 H new ATOM 0 HB3 ALA A 30 48.990 -2.060 9.011 1.00 0.00 H new ATOM 490 N SER A 31 49.009 0.137 5.982 1.00 0.00 N ATOM 491 CA SER A 31 50.108 0.745 5.239 1.00 0.00 C ATOM 492 C SER A 31 50.306 2.198 5.662 1.00 0.00 C ATOM 493 O SER A 31 51.436 2.663 5.806 1.00 0.00 O ATOM 494 CB SER A 31 49.820 0.683 3.738 1.00 0.00 C ATOM 495 OG SER A 31 49.553 -0.663 3.369 1.00 0.00 O ATOM 0 H SER A 31 48.266 -0.251 5.401 1.00 0.00 H new ATOM 0 HA SER A 31 51.020 0.189 5.458 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.967 1.316 3.493 1.00 0.00 H new ATOM 0 HB3 SER A 31 50.672 1.065 3.176 1.00 0.00 H new ATOM 0 HG SER A 31 49.366 -0.708 2.408 1.00 0.00 H new ATOM 501 N ALA A 32 49.203 2.905 5.891 1.00 0.00 N ATOM 502 CA ALA A 32 49.279 4.307 6.283 1.00 0.00 C ATOM 503 C ALA A 32 50.012 4.457 7.613 1.00 0.00 C ATOM 504 O ALA A 32 50.880 5.317 7.757 1.00 0.00 O ATOM 505 CB ALA A 32 47.869 4.890 6.407 1.00 0.00 C ATOM 0 H ALA A 32 48.256 2.534 5.813 1.00 0.00 H new ATOM 0 HA ALA A 32 49.832 4.849 5.516 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.933 5.938 6.700 1.00 0.00 H new ATOM 0 HB2 ALA A 32 47.357 4.812 5.448 1.00 0.00 H new ATOM 0 HB3 ALA A 32 47.311 4.336 7.162 1.00 0.00 H new ATOM 511 N LEU A 33 49.682 3.600 8.574 1.00 0.00 N ATOM 512 CA LEU A 33 50.288 3.689 9.899 1.00 0.00 C ATOM 513 C LEU A 33 51.804 3.529 9.814 1.00 0.00 C ATOM 514 O LEU A 33 52.550 4.227 10.500 1.00 0.00 O ATOM 515 CB LEU A 33 49.707 2.605 10.809 1.00 0.00 C ATOM 516 CG LEU A 33 50.229 2.791 12.235 1.00 0.00 C ATOM 517 CD1 LEU A 33 49.593 4.038 12.853 1.00 0.00 C ATOM 518 CD2 LEU A 33 49.861 1.566 13.074 1.00 0.00 C ATOM 0 H LEU A 33 49.006 2.844 8.463 1.00 0.00 H new ATOM 0 HA LEU A 33 50.065 4.672 10.314 1.00 0.00 H new ATOM 0 HB2 LEU A 33 48.618 2.656 10.801 1.00 0.00 H new ATOM 0 HB3 LEU A 33 49.983 1.618 10.437 1.00 0.00 H new ATOM 0 HG LEU A 33 51.313 2.908 12.213 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.965 4.171 13.869 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.851 4.912 12.255 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.510 3.921 12.876 1.00 0.00 H new ATOM 0 HD21 LEU A 33 50.232 1.696 14.091 1.00 0.00 H new ATOM 0 HD22 LEU A 33 48.777 1.452 13.095 1.00 0.00 H new ATOM 0 HD23 LEU A 33 50.311 0.676 12.635 1.00 0.00 H new ATOM 530 N TRP A 34 52.251 2.605 8.970 1.00 0.00 N ATOM 531 CA TRP A 34 53.681 2.355 8.815 1.00 0.00 C ATOM 532 C TRP A 34 54.396 3.568 8.225 1.00 0.00 C ATOM 533 O TRP A 34 55.469 3.952 8.689 1.00 0.00 O ATOM 534 CB TRP A 34 53.901 1.141 7.910 1.00 0.00 C ATOM 535 CG TRP A 34 53.462 -0.148 8.528 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.351 -0.837 8.182 1.00 0.00 C ATOM 537 CD2 TRP A 34 54.103 -0.912 9.591 1.00 0.00 C ATOM 538 NE1 TRP A 34 52.268 -1.974 8.963 1.00 0.00 N ATOM 539 CE2 TRP A 34 53.324 -2.066 9.847 1.00 0.00 C ATOM 540 CE3 TRP A 34 55.270 -0.718 10.350 1.00 0.00 C ATOM 541 CZ2 TRP A 34 53.693 -2.995 10.824 1.00 0.00 C ATOM 542 CZ3 TRP A 34 55.644 -1.649 11.331 1.00 0.00 C ATOM 543 CH2 TRP A 34 54.858 -2.785 11.568 1.00 0.00 C ATOM 0 H TRP A 34 51.651 2.021 8.387 1.00 0.00 H new ATOM 0 HA TRP A 34 54.097 2.160 9.803 1.00 0.00 H new ATOM 0 HB2 TRP A 34 53.359 1.291 6.976 1.00 0.00 H new ATOM 0 HB3 TRP A 34 54.959 1.072 7.657 1.00 0.00 H new ATOM 0 HD1 TRP A 34 51.644 -0.546 7.419 1.00 0.00 H new ATOM 0 HE1 TRP A 34 51.518 -2.662 8.895 1.00 0.00 H new ATOM 0 HE3 TRP A 34 55.883 0.154 10.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 53.083 -3.868 11.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 56.543 -1.489 11.907 1.00 0.00 H new ATOM 0 HH2 TRP A 34 55.152 -3.497 12.325 1.00 0.00 H new ATOM 554 N ALA A 35 53.797 4.166 7.200 1.00 0.00 N ATOM 555 CA ALA A 35 54.403 5.315 6.535 1.00 0.00 C ATOM 556 C ALA A 35 54.559 6.490 7.498 1.00 0.00 C ATOM 557 O ALA A 35 55.562 7.202 7.464 1.00 0.00 O ATOM 558 CB ALA A 35 53.541 5.741 5.345 1.00 0.00 C ATOM 0 H ALA A 35 52.898 3.877 6.814 1.00 0.00 H new ATOM 0 HA ALA A 35 55.393 5.021 6.187 1.00 0.00 H new ATOM 0 HB1 ALA A 35 53.999 6.599 4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 35 53.464 4.915 4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 35 52.545 6.012 5.696 1.00 0.00 H new ATOM 564 N ALA A 36 53.562 6.686 8.354 1.00 0.00 N ATOM 565 CA ALA A 36 53.603 7.773 9.329 1.00 0.00 C ATOM 566 C ALA A 36 54.802 7.636 10.268 1.00 0.00 C ATOM 567 O ALA A 36 55.370 8.637 10.706 1.00 0.00 O ATOM 568 CB ALA A 36 52.313 7.779 10.151 1.00 0.00 C ATOM 0 H ALA A 36 52.720 6.111 8.394 1.00 0.00 H new ATOM 0 HA ALA A 36 53.702 8.711 8.782 1.00 0.00 H new ATOM 0 HB1 ALA A 36 52.348 8.591 10.877 1.00 0.00 H new ATOM 0 HB2 ALA A 36 51.460 7.921 9.488 1.00 0.00 H new ATOM 0 HB3 ALA A 36 52.211 6.829 10.675 1.00 0.00 H new ATOM 574 N ALA A 37 55.186 6.400 10.574 1.00 0.00 N ATOM 575 CA ALA A 37 56.318 6.159 11.464 1.00 0.00 C ATOM 576 C ALA A 37 57.586 6.829 10.935 1.00 0.00 C ATOM 577 O ALA A 37 58.401 7.327 11.712 1.00 0.00 O ATOM 578 CB ALA A 37 56.557 4.655 11.603 1.00 0.00 C ATOM 0 H ALA A 37 54.734 5.556 10.222 1.00 0.00 H new ATOM 0 HA ALA A 37 56.081 6.587 12.438 1.00 0.00 H new ATOM 0 HB1 ALA A 37 57.403 4.481 12.268 1.00 0.00 H new ATOM 0 HB2 ALA A 37 55.667 4.182 12.017 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.772 4.229 10.623 1.00 0.00 H new ATOM 584 N TRP A 38 57.750 6.840 9.615 1.00 0.00 N ATOM 585 CA TRP A 38 58.918 7.466 9.002 1.00 0.00 C ATOM 586 C TRP A 38 59.060 8.922 9.444 1.00 0.00 C ATOM 587 O TRP A 38 60.171 9.411 9.643 1.00 0.00 O ATOM 588 CB TRP A 38 58.802 7.405 7.478 1.00 0.00 C ATOM 589 CG TRP A 38 60.024 7.895 6.769 1.00 0.00 C ATOM 590 CD1 TRP A 38 60.126 9.083 6.129 1.00 0.00 C ATOM 591 CD2 TRP A 38 61.315 7.236 6.617 1.00 0.00 C ATOM 592 NE1 TRP A 38 61.395 9.196 5.594 1.00 0.00 N ATOM 593 CE2 TRP A 38 62.167 8.084 5.867 1.00 0.00 C ATOM 594 CE3 TRP A 38 61.825 6.001 7.051 1.00 0.00 C ATOM 595 CZ2 TRP A 38 63.479 7.715 5.560 1.00 0.00 C ATOM 596 CZ3 TRP A 38 63.142 5.627 6.744 1.00 0.00 C ATOM 597 CH2 TRP A 38 63.968 6.481 6.001 1.00 0.00 C ATOM 0 H TRP A 38 57.094 6.426 8.953 1.00 0.00 H new ATOM 0 HA TRP A 38 59.803 6.919 9.327 1.00 0.00 H new ATOM 0 HB2 TRP A 38 58.604 6.376 7.177 1.00 0.00 H new ATOM 0 HB3 TRP A 38 57.945 8.000 7.162 1.00 0.00 H new ATOM 0 HD1 TRP A 38 59.343 9.822 6.049 1.00 0.00 H new ATOM 0 HE1 TRP A 38 61.722 10.003 5.062 1.00 0.00 H new ATOM 0 HE3 TRP A 38 61.199 5.334 7.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 64.111 8.377 4.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 63.522 4.674 7.083 1.00 0.00 H new ATOM 0 HH2 TRP A 38 64.981 6.187 5.769 1.00 0.00 H new ATOM 608 N HIS A 39 57.931 9.611 9.594 1.00 0.00 N ATOM 609 CA HIS A 39 57.946 11.012 10.004 1.00 0.00 C ATOM 610 C HIS A 39 57.534 11.143 11.467 1.00 0.00 C ATOM 611 O HIS A 39 56.626 10.453 11.931 1.00 0.00 O ATOM 612 CB HIS A 39 56.984 11.821 9.132 1.00 0.00 C ATOM 613 CG HIS A 39 57.393 11.886 7.686 1.00 0.00 C ATOM 614 ND1 HIS A 39 56.899 11.003 6.738 1.00 0.00 N ATOM 615 CD2 HIS A 39 58.244 12.725 7.008 1.00 0.00 C ATOM 616 CE1 HIS A 39 57.450 11.327 5.555 1.00 0.00 C ATOM 617 NE2 HIS A 39 58.278 12.369 5.662 1.00 0.00 N ATOM 0 H HIS A 39 57.000 9.224 9.439 1.00 0.00 H new ATOM 0 HA HIS A 39 58.959 11.396 9.884 1.00 0.00 H new ATOM 0 HB2 HIS A 39 55.989 11.382 9.200 1.00 0.00 H new ATOM 0 HB3 HIS A 39 56.913 12.834 9.527 1.00 0.00 H new ATOM 0 HD2 HIS A 39 58.802 13.537 7.451 1.00 0.00 H new ATOM 0 HE1 HIS A 39 57.247 10.807 4.630 1.00 0.00 H new ATOM 0 HE2 HIS A 39 58.819 12.810 4.918 1.00 0.00 H new ATOM 625 N GLY A 40 58.209 12.032 12.189 1.00 0.00 N ATOM 626 CA GLY A 40 57.908 12.242 13.601 1.00 0.00 C ATOM 627 C GLY A 40 59.065 12.941 14.307 1.00 0.00 C ATOM 628 O GLY A 40 59.750 12.343 15.136 1.00 0.00 O ATOM 0 H GLY A 40 58.962 12.614 11.823 1.00 0.00 H new ATOM 0 HA2 GLY A 40 57.002 12.841 13.699 1.00 0.00 H new ATOM 0 HA3 GLY A 40 57.710 11.284 14.081 1.00 0.00 H new ATOM 632 N GLN A 41 59.278 14.209 13.967 1.00 0.00 N ATOM 633 CA GLN A 41 60.347 14.988 14.581 1.00 0.00 C ATOM 634 C GLN A 41 61.702 14.324 14.337 1.00 0.00 C ATOM 635 O GLN A 41 62.538 14.227 15.236 1.00 0.00 O ATOM 636 CB GLN A 41 60.089 15.136 16.084 1.00 0.00 C ATOM 637 CG GLN A 41 58.785 15.907 16.305 1.00 0.00 C ATOM 638 CD GLN A 41 58.458 15.993 17.795 1.00 0.00 C ATOM 639 OE1 GLN A 41 58.987 15.225 18.601 1.00 0.00 O ATOM 640 NE2 GLN A 41 57.609 16.891 18.212 1.00 0.00 N ATOM 0 H GLN A 41 58.728 14.716 13.274 1.00 0.00 H new ATOM 0 HA GLN A 41 60.364 15.978 14.126 1.00 0.00 H new ATOM 0 HB2 GLN A 41 60.027 14.153 16.551 1.00 0.00 H new ATOM 0 HB3 GLN A 41 60.919 15.661 16.556 1.00 0.00 H new ATOM 0 HG2 GLN A 41 58.874 16.910 15.888 1.00 0.00 H new ATOM 0 HG3 GLN A 41 57.970 15.413 15.776 1.00 0.00 H new ATOM 0 HE21 GLN A 41 57.171 17.527 17.546 1.00 0.00 H new ATOM 0 HE22 GLN A 41 57.383 16.957 19.204 1.00 0.00 H new ATOM 649 N LYS A 42 61.915 13.874 13.105 1.00 0.00 N ATOM 650 CA LYS A 42 63.172 13.225 12.747 1.00 0.00 C ATOM 651 C LYS A 42 64.335 14.217 12.840 1.00 0.00 C ATOM 652 O LYS A 42 64.123 15.421 12.687 1.00 0.00 O ATOM 653 CB LYS A 42 63.086 12.657 11.327 1.00 0.00 C ATOM 654 CG LYS A 42 62.800 13.780 10.327 1.00 0.00 C ATOM 655 CD LYS A 42 62.279 13.181 9.019 1.00 0.00 C ATOM 656 CE LYS A 42 63.450 12.612 8.216 1.00 0.00 C ATOM 657 NZ LYS A 42 62.969 12.186 6.871 1.00 0.00 N ATOM 0 H LYS A 42 61.240 13.945 12.343 1.00 0.00 H new ATOM 0 HA LYS A 42 63.351 12.410 13.448 1.00 0.00 H new ATOM 0 HB2 LYS A 42 64.021 12.159 11.069 1.00 0.00 H new ATOM 0 HB3 LYS A 42 62.299 11.904 11.275 1.00 0.00 H new ATOM 0 HG2 LYS A 42 62.065 14.471 10.741 1.00 0.00 H new ATOM 0 HG3 LYS A 42 63.707 14.354 10.140 1.00 0.00 H new ATOM 0 HD2 LYS A 42 61.553 12.396 9.230 1.00 0.00 H new ATOM 0 HD3 LYS A 42 61.762 13.944 8.437 1.00 0.00 H new ATOM 0 HE2 LYS A 42 64.233 13.363 8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 42 63.888 11.764 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 63.765 11.799 6.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 62.236 11.456 6.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 62.570 13.005 6.369 1.00 0.00 H new ATOM 671 N PRO A 43 65.546 13.757 13.084 1.00 0.00 N ATOM 672 CA PRO A 43 66.719 14.672 13.190 1.00 0.00 C ATOM 673 C PRO A 43 67.271 15.063 11.822 1.00 0.00 C ATOM 674 O PRO A 43 67.430 16.246 11.522 1.00 0.00 O ATOM 675 CB PRO A 43 67.742 13.857 13.981 1.00 0.00 C ATOM 676 CG PRO A 43 67.447 12.432 13.654 1.00 0.00 C ATOM 677 CD PRO A 43 65.964 12.352 13.285 1.00 0.00 C ATOM 0 HA PRO A 43 66.460 15.617 13.667 1.00 0.00 H new ATOM 0 HB2 PRO A 43 68.760 14.123 13.698 1.00 0.00 H new ATOM 0 HB3 PRO A 43 67.650 14.042 15.051 1.00 0.00 H new ATOM 0 HG2 PRO A 43 68.069 12.090 12.826 1.00 0.00 H new ATOM 0 HG3 PRO A 43 67.667 11.788 14.505 1.00 0.00 H new ATOM 0 HD2 PRO A 43 65.813 11.762 12.381 1.00 0.00 H new ATOM 0 HD3 PRO A 43 65.385 11.877 14.077 1.00 0.00 H new ATOM 685 N GLY A 44 67.562 14.062 10.997 1.00 0.00 N ATOM 686 CA GLY A 44 68.095 14.315 9.664 1.00 0.00 C ATOM 687 C GLY A 44 68.344 13.008 8.920 1.00 0.00 C ATOM 688 O GLY A 44 68.022 11.929 9.416 1.00 0.00 O ATOM 0 H GLY A 44 67.439 13.076 11.226 1.00 0.00 H new ATOM 0 HA2 GLY A 44 67.396 14.932 9.100 1.00 0.00 H new ATOM 0 HA3 GLY A 44 69.026 14.877 9.741 1.00 0.00 H new ATOM 692 N THR A 45 68.921 13.113 7.725 1.00 0.00 N ATOM 693 CA THR A 45 69.218 11.935 6.913 1.00 0.00 C ATOM 694 C THR A 45 70.706 11.880 6.582 1.00 0.00 C ATOM 695 O THR A 45 71.326 12.904 6.294 1.00 0.00 O ATOM 696 CB THR A 45 68.407 11.981 5.615 1.00 0.00 C ATOM 697 OG1 THR A 45 67.030 12.139 5.926 1.00 0.00 O ATOM 698 CG2 THR A 45 68.609 10.679 4.837 1.00 0.00 C ATOM 0 H THR A 45 69.192 13.999 7.298 1.00 0.00 H new ATOM 0 HA THR A 45 68.948 11.044 7.480 1.00 0.00 H new ATOM 0 HB THR A 45 68.743 12.821 5.006 1.00 0.00 H new ATOM 0 HG1 THR A 45 66.509 12.170 5.097 1.00 0.00 H new ATOM 0 HG21 THR A 45 68.031 10.714 3.914 1.00 0.00 H new ATOM 0 HG22 THR A 45 69.666 10.557 4.599 1.00 0.00 H new ATOM 0 HG23 THR A 45 68.274 9.837 5.443 1.00 0.00 H new ATOM 706 N HIS A 46 71.273 10.679 6.625 1.00 0.00 N ATOM 707 CA HIS A 46 72.690 10.503 6.328 1.00 0.00 C ATOM 708 C HIS A 46 72.920 10.464 4.821 1.00 0.00 C ATOM 709 O HIS A 46 72.243 9.696 4.158 1.00 0.00 O ATOM 710 CB HIS A 46 73.198 9.206 6.958 1.00 0.00 C ATOM 711 CG HIS A 46 73.167 9.218 8.462 1.00 0.00 C ATOM 712 ND1 HIS A 46 73.261 8.057 9.213 1.00 0.00 N ATOM 713 CD2 HIS A 46 73.053 10.243 9.370 1.00 0.00 C ATOM 714 CE1 HIS A 46 73.202 8.407 10.510 1.00 0.00 C ATOM 715 NE2 HIS A 46 73.075 9.727 10.663 1.00 0.00 N ATOM 716 OXT HIS A 46 73.770 11.203 4.352 1.00 0.00 O ATOM 0 H HIS A 46 70.778 9.819 6.861 1.00 0.00 H new ATOM 0 HA HIS A 46 73.238 11.348 6.746 1.00 0.00 H new ATOM 0 HB2 HIS A 46 72.593 8.374 6.597 1.00 0.00 H new ATOM 0 HB3 HIS A 46 74.220 9.025 6.625 1.00 0.00 H new ATOM 0 HD2 HIS A 46 72.960 11.289 9.119 1.00 0.00 H new ATOM 0 HE1 HIS A 46 73.251 7.705 11.329 1.00 0.00 H new ATOM 0 HE2 HIS A 46 73.008 10.246 11.539 1.00 0.00 H new TER 724 HIS A 46