USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 436 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 5 THR OG1 : rot 180:sc= -0.036 USER MOD Set 1.2: A 23 GLN : amide:sc= 0 X(o=-0.036,f=-0.036) USER MOD Set 2.1: A 7 LYS NZ :NH3+ -123:sc= 0.993 (180deg=-1.49!) USER MOD Set 2.2: A 57 THR OG1 : rot 170:sc= 0.947 USER MOD Single : A 9 ASN : amide:sc= -0.0897 X(o=-0.09,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.0114 K(o=0.011,f=-6.5!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.136 K(o=-0.14,f=-1.5) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.26) USER MOD Single : A 30 THR OG1 : rot 77:sc= 1.25 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 30:sc= -0.0489 USER MOD Single : A 39 THR OG1 : rot -41:sc= 0.237 USER MOD Single : A 41 LYS NZ :NH3+ -158:sc= 1.23 (180deg=0.446) USER MOD Single : A 42 GLN : amide:sc= -0.275 X(o=-0.28,f=-0.28) USER MOD Single : A 44 ASN : amide:sc= 0.639 K(o=0.64,f=-0.84) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= -0.0577 X(o=-0.058,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -21.905 2.994 -0.564 1.00 0.00 N ATOM 34 CA GLU A 3 -20.563 2.826 -1.095 1.00 0.00 C ATOM 35 C GLU A 3 -19.698 4.018 -0.695 1.00 0.00 C ATOM 36 O GLU A 3 -20.204 5.134 -0.554 1.00 0.00 O ATOM 37 CB GLU A 3 -20.620 2.750 -2.629 1.00 0.00 C ATOM 38 CG GLU A 3 -21.516 1.622 -3.144 1.00 0.00 C ATOM 39 CD GLU A 3 -21.529 1.592 -4.669 1.00 0.00 C ATOM 40 OE1 GLU A 3 -22.307 2.381 -5.256 1.00 0.00 O ATOM 41 OE2 GLU A 3 -20.775 0.795 -5.271 1.00 0.00 O ATOM 0 HA GLU A 3 -20.136 1.907 -0.693 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.983 3.701 -3.020 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.611 2.610 -3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.161 0.666 -2.760 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -22.531 1.758 -2.770 1.00 0.00 H new ATOM 48 N VAL A 4 -18.394 3.797 -0.543 1.00 0.00 N ATOM 49 CA VAL A 4 -17.412 4.818 -0.188 1.00 0.00 C ATOM 50 C VAL A 4 -16.158 4.595 -1.043 1.00 0.00 C ATOM 51 O VAL A 4 -15.993 3.512 -1.617 1.00 0.00 O ATOM 52 CB VAL A 4 -17.118 4.820 1.336 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.382 5.029 2.184 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.433 3.555 1.860 1.00 0.00 C ATOM 0 H VAL A 4 -17.979 2.873 -0.667 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.806 5.812 -0.402 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.432 5.660 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.116 5.021 3.241 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.836 5.987 1.931 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.092 4.227 1.983 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.268 3.648 2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.067 2.690 1.664 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -15.475 3.424 1.356 1.00 0.00 H new ATOM 64 N THR A 5 -15.285 5.601 -1.136 1.00 0.00 N ATOM 65 CA THR A 5 -14.041 5.544 -1.892 1.00 0.00 C ATOM 66 C THR A 5 -12.883 5.487 -0.906 1.00 0.00 C ATOM 67 O THR A 5 -12.707 6.414 -0.107 1.00 0.00 O ATOM 68 CB THR A 5 -13.876 6.769 -2.805 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.008 6.966 -3.613 1.00 0.00 O ATOM 70 CG2 THR A 5 -12.680 6.589 -3.748 1.00 0.00 C ATOM 0 H THR A 5 -15.432 6.499 -0.674 1.00 0.00 H new ATOM 0 HA THR A 5 -14.057 4.658 -2.527 1.00 0.00 H new ATOM 0 HB THR A 5 -13.729 7.625 -2.146 1.00 0.00 H new ATOM 0 HG1 THR A 5 -14.872 7.753 -4.180 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.583 7.468 -4.385 1.00 0.00 H new ATOM 0 HG22 THR A 5 -11.770 6.463 -3.161 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.836 5.707 -4.369 1.00 0.00 H new ATOM 78 N ILE A 6 -12.108 4.406 -0.954 1.00 0.00 N ATOM 79 CA ILE A 6 -10.953 4.213 -0.098 1.00 0.00 C ATOM 80 C ILE A 6 -9.736 4.429 -0.992 1.00 0.00 C ATOM 81 O ILE A 6 -9.578 3.765 -2.024 1.00 0.00 O ATOM 82 CB ILE A 6 -10.958 2.837 0.600 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.307 2.576 1.302 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.796 2.781 1.612 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.331 1.274 2.105 1.00 0.00 C ATOM 0 H ILE A 6 -12.271 3.633 -1.599 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.951 4.920 0.731 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.824 2.057 -0.149 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.529 3.410 1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.098 2.547 0.553 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.793 1.811 2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.851 2.923 1.089 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.922 3.569 2.354 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.308 1.153 2.572 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.140 0.432 1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.562 1.308 2.876 1.00 0.00 H new ATOM 97 N LYS A 7 -8.900 5.393 -0.627 1.00 0.00 N ATOM 98 CA LYS A 7 -7.681 5.751 -1.322 1.00 0.00 C ATOM 99 C LYS A 7 -6.563 4.933 -0.697 1.00 0.00 C ATOM 100 O LYS A 7 -6.472 4.862 0.527 1.00 0.00 O ATOM 101 CB LYS A 7 -7.426 7.252 -1.124 1.00 0.00 C ATOM 102 CG LYS A 7 -6.070 7.688 -1.704 1.00 0.00 C ATOM 103 CD LYS A 7 -5.843 9.202 -1.670 1.00 0.00 C ATOM 104 CE LYS A 7 -5.661 9.809 -0.268 1.00 0.00 C ATOM 105 NZ LYS A 7 -6.911 9.982 0.512 1.00 0.00 N ATOM 0 H LYS A 7 -9.065 5.969 0.199 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.744 5.550 -2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.224 7.821 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.458 7.488 -0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.272 7.197 -1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.998 7.342 -2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.960 9.434 -2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.690 9.691 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.982 9.173 0.300 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.178 10.781 -0.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.014 10.980 0.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.725 9.696 -0.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.871 9.391 1.367 1.00 0.00 H new ATOM 119 N ALA A 8 -5.701 4.346 -1.513 1.00 0.00 N ATOM 120 CA ALA A 8 -4.571 3.551 -1.075 1.00 0.00 C ATOM 121 C ALA A 8 -3.307 4.208 -1.601 1.00 0.00 C ATOM 122 O ALA A 8 -3.153 4.389 -2.812 1.00 0.00 O ATOM 123 CB ALA A 8 -4.693 2.106 -1.553 1.00 0.00 C ATOM 0 H ALA A 8 -5.773 4.414 -2.528 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.540 3.512 0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.831 1.535 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.605 1.665 -1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.731 2.085 -2.642 1.00 0.00 H new ATOM 129 N ASN A 9 -2.447 4.622 -0.675 1.00 0.00 N ATOM 130 CA ASN A 9 -1.165 5.252 -0.947 1.00 0.00 C ATOM 131 C ASN A 9 -0.162 4.121 -0.829 1.00 0.00 C ATOM 132 O ASN A 9 -0.041 3.546 0.257 1.00 0.00 O ATOM 133 CB ASN A 9 -0.836 6.314 0.109 1.00 0.00 C ATOM 134 CG ASN A 9 -1.751 7.518 0.036 1.00 0.00 C ATOM 135 OD1 ASN A 9 -1.717 8.286 -0.918 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.557 7.736 1.059 1.00 0.00 N ATOM 0 H ASN A 9 -2.634 4.523 0.323 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.159 5.747 -1.918 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.909 5.868 1.101 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.196 6.640 -0.019 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.165 8.555 1.064 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.572 7.085 1.844 1.00 0.00 H new ATOM 143 N LEU A 10 0.527 3.766 -1.909 1.00 0.00 N ATOM 144 CA LEU A 10 1.498 2.684 -1.932 1.00 0.00 C ATOM 145 C LEU A 10 2.888 3.239 -2.226 1.00 0.00 C ATOM 146 O LEU A 10 3.211 3.593 -3.359 1.00 0.00 O ATOM 147 CB LEU A 10 1.113 1.609 -2.964 1.00 0.00 C ATOM 148 CG LEU A 10 -0.293 0.994 -2.794 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.280 1.565 -3.820 1.00 0.00 C ATOM 150 CD2 LEU A 10 -0.224 -0.531 -2.950 1.00 0.00 C ATOM 0 H LEU A 10 0.422 4.234 -2.809 1.00 0.00 H new ATOM 0 HA LEU A 10 1.506 2.210 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.181 2.046 -3.960 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.849 0.806 -2.918 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.647 1.247 -1.795 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.260 1.112 -3.673 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.356 2.644 -3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.926 1.345 -4.827 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.221 -0.955 -2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.157 -0.779 -3.941 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.441 -0.945 -2.192 1.00 0.00 H new ATOM 162 N ILE A 11 3.722 3.342 -1.196 1.00 0.00 N ATOM 163 CA ILE A 11 5.090 3.824 -1.319 1.00 0.00 C ATOM 164 C ILE A 11 5.979 2.598 -1.522 1.00 0.00 C ATOM 165 O ILE A 11 5.874 1.643 -0.739 1.00 0.00 O ATOM 166 CB ILE A 11 5.486 4.628 -0.063 1.00 0.00 C ATOM 167 CG1 ILE A 11 4.751 5.994 -0.016 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.989 4.917 -0.036 1.00 0.00 C ATOM 169 CD1 ILE A 11 3.466 5.957 0.804 1.00 0.00 C ATOM 0 H ILE A 11 3.462 3.090 -0.242 1.00 0.00 H new ATOM 0 HA ILE A 11 5.202 4.501 -2.166 1.00 0.00 H new ATOM 0 HB ILE A 11 5.205 4.015 0.794 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.420 6.745 0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.516 6.308 -1.033 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.234 5.485 0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.540 3.977 -0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 11 7.264 5.496 -0.918 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.001 6.943 0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.780 5.229 0.372 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.697 5.673 1.830 1.00 0.00 H new ATOM 181 N PHE A 12 6.781 2.598 -2.591 1.00 0.00 N ATOM 182 CA PHE A 12 7.719 1.532 -2.924 1.00 0.00 C ATOM 183 C PHE A 12 9.079 1.941 -2.353 1.00 0.00 C ATOM 184 O PHE A 12 9.391 3.131 -2.278 1.00 0.00 O ATOM 185 CB PHE A 12 7.845 1.375 -4.448 1.00 0.00 C ATOM 186 CG PHE A 12 6.572 1.051 -5.212 1.00 0.00 C ATOM 187 CD1 PHE A 12 5.864 -0.131 -4.942 1.00 0.00 C ATOM 188 CD2 PHE A 12 6.132 1.889 -6.252 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.717 -0.464 -5.684 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.990 1.560 -6.999 1.00 0.00 C ATOM 191 CZ PHE A 12 4.268 0.390 -6.705 1.00 0.00 C ATOM 0 H PHE A 12 6.793 3.363 -3.265 1.00 0.00 H new ATOM 0 HA PHE A 12 7.373 0.584 -2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.257 2.300 -4.852 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.571 0.588 -4.649 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.204 -0.791 -4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.677 2.793 -6.478 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.181 -1.377 -5.469 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.665 2.207 -7.801 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.374 0.149 -7.261 1.00 0.00 H new ATOM 201 N ALA A 13 9.927 0.980 -2.001 1.00 0.00 N ATOM 202 CA ALA A 13 11.252 1.240 -1.443 1.00 0.00 C ATOM 203 C ALA A 13 12.281 1.706 -2.489 1.00 0.00 C ATOM 204 O ALA A 13 13.400 2.063 -2.128 1.00 0.00 O ATOM 205 CB ALA A 13 11.739 -0.045 -0.778 1.00 0.00 C ATOM 0 H ALA A 13 9.712 -0.013 -2.096 1.00 0.00 H new ATOM 0 HA ALA A 13 11.160 2.058 -0.729 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.729 0.119 -0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.045 -0.331 0.013 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.791 -0.842 -1.520 1.00 0.00 H new ATOM 211 N ASN A 14 11.924 1.697 -3.778 1.00 0.00 N ATOM 212 CA ASN A 14 12.780 2.095 -4.901 1.00 0.00 C ATOM 213 C ASN A 14 12.678 3.587 -5.267 1.00 0.00 C ATOM 214 O ASN A 14 13.034 3.985 -6.387 1.00 0.00 O ATOM 215 CB ASN A 14 12.497 1.199 -6.120 1.00 0.00 C ATOM 216 CG ASN A 14 11.092 1.348 -6.694 1.00 0.00 C ATOM 217 OD1 ASN A 14 10.340 2.261 -6.364 1.00 0.00 O ATOM 218 ND2 ASN A 14 10.706 0.435 -7.569 1.00 0.00 N ATOM 0 H ASN A 14 10.995 1.401 -4.079 1.00 0.00 H new ATOM 0 HA ASN A 14 13.810 1.952 -4.574 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.222 1.428 -6.901 1.00 0.00 H new ATOM 0 HB3 ASN A 14 12.652 0.158 -5.836 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.773 0.484 -7.979 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.341 -0.318 -7.834 1.00 0.00 H new ATOM 225 N GLY A 15 12.124 4.417 -4.382 1.00 0.00 N ATOM 226 CA GLY A 15 11.963 5.854 -4.582 1.00 0.00 C ATOM 227 C GLY A 15 10.698 6.227 -5.352 1.00 0.00 C ATOM 228 O GLY A 15 10.406 7.413 -5.503 1.00 0.00 O ATOM 0 H GLY A 15 11.766 4.097 -3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.946 6.348 -3.610 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.831 6.237 -5.119 1.00 0.00 H new ATOM 232 N SER A 16 9.945 5.249 -5.863 1.00 0.00 N ATOM 233 CA SER A 16 8.718 5.487 -6.605 1.00 0.00 C ATOM 234 C SER A 16 7.514 5.273 -5.686 1.00 0.00 C ATOM 235 O SER A 16 7.638 4.890 -4.515 1.00 0.00 O ATOM 236 CB SER A 16 8.712 4.587 -7.845 1.00 0.00 C ATOM 237 OG SER A 16 7.851 5.067 -8.859 1.00 0.00 O ATOM 0 H SER A 16 10.179 4.261 -5.768 1.00 0.00 H new ATOM 0 HA SER A 16 8.657 6.518 -6.954 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.725 4.511 -8.239 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.405 3.581 -7.558 1.00 0.00 H new ATOM 0 HG SER A 16 7.883 4.461 -9.629 1.00 0.00 H new ATOM 243 N THR A 17 6.329 5.544 -6.218 1.00 0.00 N ATOM 244 CA THR A 17 5.060 5.403 -5.516 1.00 0.00 C ATOM 245 C THR A 17 3.964 4.965 -6.486 1.00 0.00 C ATOM 246 O THR A 17 4.157 4.927 -7.704 1.00 0.00 O ATOM 247 CB THR A 17 4.657 6.738 -4.851 1.00 0.00 C ATOM 248 OG1 THR A 17 4.492 7.761 -5.820 1.00 0.00 O ATOM 249 CG2 THR A 17 5.636 7.223 -3.782 1.00 0.00 C ATOM 0 H THR A 17 6.221 5.877 -7.176 1.00 0.00 H new ATOM 0 HA THR A 17 5.181 4.644 -4.743 1.00 0.00 H new ATOM 0 HB THR A 17 3.711 6.528 -4.352 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.235 8.595 -5.374 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.281 8.165 -3.364 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.707 6.479 -2.989 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.619 7.372 -4.229 1.00 0.00 H new ATOM 257 N GLN A 18 2.797 4.651 -5.937 1.00 0.00 N ATOM 258 CA GLN A 18 1.606 4.249 -6.649 1.00 0.00 C ATOM 259 C GLN A 18 0.423 4.693 -5.793 1.00 0.00 C ATOM 260 O GLN A 18 0.462 4.532 -4.576 1.00 0.00 O ATOM 261 CB GLN A 18 1.624 2.739 -6.901 1.00 0.00 C ATOM 262 CG GLN A 18 0.396 2.237 -7.658 1.00 0.00 C ATOM 263 CD GLN A 18 0.415 2.761 -9.087 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.043 3.870 -9.370 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.995 1.991 -9.988 1.00 0.00 N ATOM 0 H GLN A 18 2.656 4.674 -4.927 1.00 0.00 H new ATOM 0 HA GLN A 18 1.538 4.711 -7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.520 2.483 -7.466 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.690 2.219 -5.945 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.381 1.147 -7.662 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.512 2.566 -7.153 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.363 1.079 -9.718 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.075 2.308 -10.954 1.00 0.00 H new ATOM 274 N THR A 19 -0.624 5.255 -6.391 1.00 0.00 N ATOM 275 CA THR A 19 -1.803 5.696 -5.656 1.00 0.00 C ATOM 276 C THR A 19 -3.036 5.211 -6.413 1.00 0.00 C ATOM 277 O THR A 19 -3.070 5.239 -7.649 1.00 0.00 O ATOM 278 CB THR A 19 -1.794 7.216 -5.429 1.00 0.00 C ATOM 279 OG1 THR A 19 -0.534 7.677 -4.973 1.00 0.00 O ATOM 280 CG2 THR A 19 -2.805 7.616 -4.349 1.00 0.00 C ATOM 0 H THR A 19 -0.678 5.417 -7.397 1.00 0.00 H new ATOM 0 HA THR A 19 -1.811 5.263 -4.656 1.00 0.00 H new ATOM 0 HB THR A 19 -2.040 7.658 -6.394 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.569 8.648 -4.842 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.778 8.697 -4.208 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.806 7.315 -4.658 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.551 7.121 -3.412 1.00 0.00 H new ATOM 288 N ALA A 20 -4.037 4.726 -5.680 1.00 0.00 N ATOM 289 CA ALA A 20 -5.279 4.217 -6.246 1.00 0.00 C ATOM 290 C ALA A 20 -6.483 4.583 -5.384 1.00 0.00 C ATOM 291 O ALA A 20 -6.329 4.901 -4.206 1.00 0.00 O ATOM 292 CB ALA A 20 -5.151 2.696 -6.373 1.00 0.00 C ATOM 0 H ALA A 20 -4.005 4.676 -4.662 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.444 4.670 -7.224 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.069 2.288 -6.795 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.313 2.455 -7.026 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.980 2.262 -5.388 1.00 0.00 H new ATOM 298 N GLU A 21 -7.682 4.504 -5.962 1.00 0.00 N ATOM 299 CA GLU A 21 -8.952 4.784 -5.307 1.00 0.00 C ATOM 300 C GLU A 21 -9.904 3.670 -5.717 1.00 0.00 C ATOM 301 O GLU A 21 -10.308 3.590 -6.881 1.00 0.00 O ATOM 302 CB GLU A 21 -9.532 6.143 -5.729 1.00 0.00 C ATOM 303 CG GLU A 21 -8.976 7.306 -4.896 1.00 0.00 C ATOM 304 CD GLU A 21 -9.680 8.634 -5.196 1.00 0.00 C ATOM 305 OE1 GLU A 21 -10.143 8.838 -6.346 1.00 0.00 O ATOM 306 OE2 GLU A 21 -9.724 9.493 -4.285 1.00 0.00 O ATOM 0 H GLU A 21 -7.795 4.232 -6.939 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.810 4.827 -4.227 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.311 6.317 -6.782 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.617 6.117 -5.631 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.083 7.073 -3.837 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.909 7.412 -5.093 1.00 0.00 H new ATOM 313 N PHE A 22 -10.232 2.794 -4.772 1.00 0.00 N ATOM 314 CA PHE A 22 -11.143 1.679 -4.977 1.00 0.00 C ATOM 315 C PHE A 22 -12.468 2.095 -4.350 1.00 0.00 C ATOM 316 O PHE A 22 -12.477 2.778 -3.320 1.00 0.00 O ATOM 317 CB PHE A 22 -10.566 0.403 -4.351 1.00 0.00 C ATOM 318 CG PHE A 22 -9.271 -0.049 -5.003 1.00 0.00 C ATOM 319 CD1 PHE A 22 -9.301 -0.845 -6.164 1.00 0.00 C ATOM 320 CD2 PHE A 22 -8.030 0.331 -4.456 1.00 0.00 C ATOM 321 CE1 PHE A 22 -8.099 -1.286 -6.747 1.00 0.00 C ATOM 322 CE2 PHE A 22 -6.831 -0.099 -5.046 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.863 -0.914 -6.190 1.00 0.00 C ATOM 0 H PHE A 22 -9.862 2.843 -3.823 1.00 0.00 H new ATOM 0 HA PHE A 22 -11.289 1.451 -6.033 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.390 0.574 -3.289 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.303 -0.397 -4.427 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -10.247 -1.117 -6.607 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.001 0.957 -3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.126 -1.913 -7.626 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.884 0.197 -4.620 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.942 -1.253 -6.640 1.00 0.00 H new ATOM 333 N GLN A 23 -13.581 1.689 -4.955 1.00 0.00 N ATOM 334 CA GLN A 23 -14.916 2.027 -4.488 1.00 0.00 C ATOM 335 C GLN A 23 -15.784 0.791 -4.341 1.00 0.00 C ATOM 336 O GLN A 23 -15.470 -0.279 -4.864 1.00 0.00 O ATOM 337 CB GLN A 23 -15.577 3.006 -5.462 1.00 0.00 C ATOM 338 CG GLN A 23 -14.773 4.281 -5.660 1.00 0.00 C ATOM 339 CD GLN A 23 -15.543 5.241 -6.543 1.00 0.00 C ATOM 340 OE1 GLN A 23 -16.472 5.916 -6.103 1.00 0.00 O ATOM 341 NE2 GLN A 23 -15.191 5.317 -7.810 1.00 0.00 N ATOM 0 H GLN A 23 -13.578 1.109 -5.794 1.00 0.00 H new ATOM 0 HA GLN A 23 -14.818 2.492 -3.507 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.713 2.515 -6.426 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.570 3.263 -5.093 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -14.567 4.745 -4.696 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.810 4.048 -6.114 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.418 4.750 -8.159 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.691 5.942 -8.442 1.00 0.00 H new ATOM 350 N GLY A 24 -16.920 0.972 -3.679 1.00 0.00 N ATOM 351 CA GLY A 24 -17.904 -0.052 -3.407 1.00 0.00 C ATOM 352 C GLY A 24 -18.163 -0.036 -1.918 1.00 0.00 C ATOM 353 O GLY A 24 -17.953 0.982 -1.252 1.00 0.00 O ATOM 0 H GLY A 24 -17.187 1.882 -3.302 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.823 0.141 -3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.540 -1.029 -3.724 1.00 0.00 H new ATOM 357 N THR A 25 -18.670 -1.143 -1.399 1.00 0.00 N ATOM 358 CA THR A 25 -18.937 -1.278 0.019 1.00 0.00 C ATOM 359 C THR A 25 -17.587 -1.199 0.755 1.00 0.00 C ATOM 360 O THR A 25 -16.527 -1.420 0.154 1.00 0.00 O ATOM 361 CB THR A 25 -19.742 -2.563 0.271 1.00 0.00 C ATOM 362 OG1 THR A 25 -19.165 -3.714 -0.324 1.00 0.00 O ATOM 363 CG2 THR A 25 -21.163 -2.412 -0.287 1.00 0.00 C ATOM 0 H THR A 25 -18.906 -1.969 -1.949 1.00 0.00 H new ATOM 0 HA THR A 25 -19.561 -0.475 0.410 1.00 0.00 H new ATOM 0 HB THR A 25 -19.747 -2.703 1.352 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.720 -4.497 -0.127 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.725 -3.328 -0.103 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.660 -1.576 0.205 1.00 0.00 H new ATOM 0 HG23 THR A 25 -21.115 -2.225 -1.360 1.00 0.00 H new ATOM 371 N PHE A 26 -17.617 -0.868 2.046 1.00 0.00 N ATOM 372 CA PHE A 26 -16.432 -0.723 2.885 1.00 0.00 C ATOM 373 C PHE A 26 -15.505 -1.935 2.779 1.00 0.00 C ATOM 374 O PHE A 26 -14.316 -1.784 2.498 1.00 0.00 O ATOM 375 CB PHE A 26 -16.894 -0.453 4.328 1.00 0.00 C ATOM 376 CG PHE A 26 -15.824 -0.287 5.397 1.00 0.00 C ATOM 377 CD1 PHE A 26 -14.595 0.335 5.109 1.00 0.00 C ATOM 378 CD2 PHE A 26 -16.091 -0.697 6.717 1.00 0.00 C ATOM 379 CE1 PHE A 26 -13.638 0.532 6.120 1.00 0.00 C ATOM 380 CE2 PHE A 26 -15.151 -0.474 7.737 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.926 0.145 7.439 1.00 0.00 C ATOM 0 H PHE A 26 -18.487 -0.690 2.547 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.835 0.121 2.539 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.503 0.451 4.321 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.545 -1.274 4.630 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.385 0.664 4.102 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -17.026 -1.187 6.947 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -12.684 0.980 5.883 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -15.370 -0.778 8.750 1.00 0.00 H new ATOM 0 HZ PHE A 26 -13.206 0.323 8.224 1.00 0.00 H new ATOM 391 N GLU A 27 -16.047 -3.139 2.957 1.00 0.00 N ATOM 392 CA GLU A 27 -15.282 -4.377 2.897 1.00 0.00 C ATOM 393 C GLU A 27 -14.717 -4.690 1.502 1.00 0.00 C ATOM 394 O GLU A 27 -13.620 -5.239 1.414 1.00 0.00 O ATOM 395 CB GLU A 27 -16.160 -5.528 3.402 1.00 0.00 C ATOM 396 CG GLU A 27 -17.258 -5.893 2.394 1.00 0.00 C ATOM 397 CD GLU A 27 -18.336 -6.756 3.023 1.00 0.00 C ATOM 398 OE1 GLU A 27 -18.071 -7.962 3.236 1.00 0.00 O ATOM 399 OE2 GLU A 27 -19.467 -6.247 3.199 1.00 0.00 O ATOM 0 H GLU A 27 -17.039 -3.280 3.148 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.410 -4.252 3.538 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -15.538 -6.402 3.594 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -16.617 -5.247 4.351 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -17.707 -4.981 1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -16.815 -6.422 1.550 1.00 0.00 H new ATOM 406 N GLN A 28 -15.433 -4.363 0.417 1.00 0.00 N ATOM 407 CA GLN A 28 -14.945 -4.654 -0.927 1.00 0.00 C ATOM 408 C GLN A 28 -13.761 -3.781 -1.257 1.00 0.00 C ATOM 409 O GLN A 28 -12.718 -4.320 -1.624 1.00 0.00 O ATOM 410 CB GLN A 28 -16.011 -4.457 -2.011 1.00 0.00 C ATOM 411 CG GLN A 28 -16.965 -5.643 -2.123 1.00 0.00 C ATOM 412 CD GLN A 28 -16.283 -6.958 -2.519 1.00 0.00 C ATOM 413 OE1 GLN A 28 -15.891 -7.164 -3.663 1.00 0.00 O ATOM 414 NE2 GLN A 28 -16.122 -7.892 -1.599 1.00 0.00 N ATOM 0 H GLN A 28 -16.342 -3.902 0.448 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.661 -5.706 -0.921 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -16.583 -3.555 -1.792 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -15.521 -4.298 -2.972 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -17.470 -5.781 -1.167 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -17.734 -5.409 -2.859 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -16.445 -7.729 -0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.675 -8.776 -1.842 1.00 0.00 H new ATOM 423 N ALA A 29 -13.893 -2.457 -1.105 1.00 0.00 N ATOM 424 CA ALA A 29 -12.765 -1.606 -1.440 1.00 0.00 C ATOM 425 C ALA A 29 -11.559 -1.921 -0.539 1.00 0.00 C ATOM 426 O ALA A 29 -10.410 -1.687 -0.917 1.00 0.00 O ATOM 427 CB ALA A 29 -13.122 -0.126 -1.377 1.00 0.00 C ATOM 0 H ALA A 29 -14.729 -1.978 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.492 -1.823 -2.473 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.247 0.471 -1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.926 0.085 -2.082 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.449 0.127 -0.368 1.00 0.00 H new ATOM 433 N THR A 30 -11.823 -2.441 0.663 1.00 0.00 N ATOM 434 CA THR A 30 -10.817 -2.837 1.628 1.00 0.00 C ATOM 435 C THR A 30 -10.049 -4.025 1.037 1.00 0.00 C ATOM 436 O THR A 30 -8.820 -3.965 0.951 1.00 0.00 O ATOM 437 CB THR A 30 -11.521 -3.154 2.956 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.879 -1.936 3.575 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.746 -4.019 3.948 1.00 0.00 C ATOM 0 H THR A 30 -12.775 -2.599 0.993 1.00 0.00 H new ATOM 0 HA THR A 30 -10.092 -2.050 1.836 1.00 0.00 H new ATOM 0 HB THR A 30 -12.384 -3.763 2.686 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.667 -1.561 3.129 1.00 0.00 H new ATOM 0 HG21 THR A 30 -11.347 -4.172 4.844 1.00 0.00 H new ATOM 0 HG22 THR A 30 -10.522 -4.983 3.492 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.815 -3.520 4.216 1.00 0.00 H new ATOM 447 N SER A 31 -10.749 -5.094 0.637 1.00 0.00 N ATOM 448 CA SER A 31 -10.137 -6.266 0.050 1.00 0.00 C ATOM 449 C SER A 31 -9.437 -5.906 -1.260 1.00 0.00 C ATOM 450 O SER A 31 -8.356 -6.420 -1.511 1.00 0.00 O ATOM 451 CB SER A 31 -11.225 -7.323 -0.150 1.00 0.00 C ATOM 452 OG SER A 31 -11.329 -8.117 1.020 1.00 0.00 O ATOM 0 H SER A 31 -11.764 -5.158 0.718 1.00 0.00 H new ATOM 0 HA SER A 31 -9.369 -6.669 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.180 -6.842 -0.363 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.985 -7.950 -1.009 1.00 0.00 H new ATOM 0 HG SER A 31 -12.027 -8.794 0.895 1.00 0.00 H new ATOM 458 N GLU A 32 -9.976 -4.976 -2.048 1.00 0.00 N ATOM 459 CA GLU A 32 -9.387 -4.543 -3.309 1.00 0.00 C ATOM 460 C GLU A 32 -8.006 -3.937 -3.073 1.00 0.00 C ATOM 461 O GLU A 32 -7.049 -4.267 -3.776 1.00 0.00 O ATOM 462 CB GLU A 32 -10.308 -3.518 -3.970 1.00 0.00 C ATOM 463 CG GLU A 32 -11.391 -4.194 -4.806 1.00 0.00 C ATOM 464 CD GLU A 32 -10.805 -4.650 -6.137 1.00 0.00 C ATOM 465 OE1 GLU A 32 -10.205 -5.742 -6.190 1.00 0.00 O ATOM 466 OE2 GLU A 32 -10.869 -3.878 -7.122 1.00 0.00 O ATOM 0 H GLU A 32 -10.848 -4.497 -1.822 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.273 -5.405 -3.966 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.773 -2.898 -3.204 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.720 -2.854 -4.603 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.800 -5.048 -4.266 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.215 -3.502 -4.979 1.00 0.00 H new ATOM 473 N ALA A 33 -7.878 -3.083 -2.054 1.00 0.00 N ATOM 474 CA ALA A 33 -6.605 -2.463 -1.737 1.00 0.00 C ATOM 475 C ALA A 33 -5.563 -3.539 -1.417 1.00 0.00 C ATOM 476 O ALA A 33 -4.407 -3.432 -1.840 1.00 0.00 O ATOM 477 CB ALA A 33 -6.767 -1.509 -0.555 1.00 0.00 C ATOM 0 H ALA A 33 -8.645 -2.810 -1.439 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.263 -1.892 -2.600 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.806 -1.049 -0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.489 -0.733 -0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.121 -2.063 0.314 1.00 0.00 H new ATOM 483 N TYR A 34 -5.971 -4.572 -0.673 1.00 0.00 N ATOM 484 CA TYR A 34 -5.101 -5.673 -0.291 1.00 0.00 C ATOM 485 C TYR A 34 -4.817 -6.605 -1.475 1.00 0.00 C ATOM 486 O TYR A 34 -3.719 -7.158 -1.535 1.00 0.00 O ATOM 487 CB TYR A 34 -5.742 -6.453 0.867 1.00 0.00 C ATOM 488 CG TYR A 34 -6.029 -5.681 2.150 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.175 -4.651 2.596 1.00 0.00 C ATOM 490 CD2 TYR A 34 -7.137 -6.045 2.943 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.421 -4.007 3.820 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.385 -5.403 4.171 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.515 -4.387 4.624 1.00 0.00 C ATOM 494 OH TYR A 34 -6.755 -3.702 5.776 1.00 0.00 O ATOM 0 H TYR A 34 -6.924 -4.662 -0.319 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.145 -5.260 0.033 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.681 -6.877 0.510 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -5.088 -7.289 1.115 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.328 -4.356 1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.803 -6.825 2.604 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.766 -3.213 4.148 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -8.240 -5.687 4.766 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.542 -4.078 6.222 1.00 0.00 H new ATOM 504 N ALA A 35 -5.749 -6.752 -2.421 1.00 0.00 N ATOM 505 CA ALA A 35 -5.627 -7.588 -3.611 1.00 0.00 C ATOM 506 C ALA A 35 -4.573 -6.991 -4.544 1.00 0.00 C ATOM 507 O ALA A 35 -3.722 -7.711 -5.081 1.00 0.00 O ATOM 508 CB ALA A 35 -6.990 -7.687 -4.317 1.00 0.00 C ATOM 0 H ALA A 35 -6.646 -6.269 -2.373 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.314 -8.593 -3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.895 -8.312 -5.205 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.720 -8.129 -3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.322 -6.691 -4.608 1.00 0.00 H new ATOM 514 N TYR A 36 -4.610 -5.668 -4.713 1.00 0.00 N ATOM 515 CA TYR A 36 -3.681 -4.927 -5.548 1.00 0.00 C ATOM 516 C TYR A 36 -2.287 -4.940 -4.913 1.00 0.00 C ATOM 517 O TYR A 36 -1.300 -5.209 -5.591 1.00 0.00 O ATOM 518 CB TYR A 36 -4.214 -3.502 -5.743 1.00 0.00 C ATOM 519 CG TYR A 36 -3.352 -2.644 -6.649 1.00 0.00 C ATOM 520 CD1 TYR A 36 -3.389 -2.847 -8.040 1.00 0.00 C ATOM 521 CD2 TYR A 36 -2.494 -1.667 -6.111 1.00 0.00 C ATOM 522 CE1 TYR A 36 -2.563 -2.097 -8.895 1.00 0.00 C ATOM 523 CE2 TYR A 36 -1.666 -0.914 -6.960 1.00 0.00 C ATOM 524 CZ TYR A 36 -1.677 -1.141 -8.354 1.00 0.00 C ATOM 525 OH TYR A 36 -0.849 -0.426 -9.161 1.00 0.00 O ATOM 0 H TYR A 36 -5.305 -5.074 -4.260 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.593 -5.394 -6.529 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.221 -3.554 -6.158 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.295 -3.018 -4.770 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.058 -3.586 -8.455 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.472 -1.496 -5.045 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.606 -2.252 -9.963 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.017 -0.157 -6.544 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.268 -0.309 -10.039 1.00 0.00 H new ATOM 535 N ALA A 37 -2.185 -4.685 -3.603 1.00 0.00 N ATOM 536 CA ALA A 37 -0.893 -4.690 -2.924 1.00 0.00 C ATOM 537 C ALA A 37 -0.253 -6.088 -2.973 1.00 0.00 C ATOM 538 O ALA A 37 0.971 -6.211 -3.036 1.00 0.00 O ATOM 539 CB ALA A 37 -1.071 -4.191 -1.490 1.00 0.00 C ATOM 0 H ALA A 37 -2.979 -4.474 -2.999 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.210 -4.014 -3.439 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.107 -4.194 -0.981 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.470 -3.177 -1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.763 -4.846 -0.960 1.00 0.00 H new ATOM 545 N ASP A 38 -1.061 -7.152 -2.969 1.00 0.00 N ATOM 546 CA ASP A 38 -0.573 -8.528 -3.032 1.00 0.00 C ATOM 547 C ASP A 38 0.081 -8.812 -4.385 1.00 0.00 C ATOM 548 O ASP A 38 1.131 -9.448 -4.404 1.00 0.00 O ATOM 549 CB ASP A 38 -1.737 -9.488 -2.785 1.00 0.00 C ATOM 550 CG ASP A 38 -1.318 -10.956 -2.832 1.00 0.00 C ATOM 551 OD1 ASP A 38 -0.719 -11.413 -1.828 1.00 0.00 O ATOM 552 OD2 ASP A 38 -1.657 -11.629 -3.834 1.00 0.00 O ATOM 0 H ASP A 38 -2.077 -7.080 -2.922 1.00 0.00 H new ATOM 0 HA ASP A 38 0.184 -8.673 -2.261 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.179 -9.273 -1.812 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.511 -9.312 -3.532 1.00 0.00 H new ATOM 557 N THR A 39 -0.439 -8.266 -5.496 1.00 0.00 N ATOM 558 CA THR A 39 0.139 -8.488 -6.827 1.00 0.00 C ATOM 559 C THR A 39 1.411 -7.660 -7.077 1.00 0.00 C ATOM 560 O THR A 39 1.908 -7.634 -8.206 1.00 0.00 O ATOM 561 CB THR A 39 -0.928 -8.385 -7.941 1.00 0.00 C ATOM 562 OG1 THR A 39 -0.461 -9.043 -9.108 1.00 0.00 O ATOM 563 CG2 THR A 39 -1.372 -6.978 -8.341 1.00 0.00 C ATOM 0 H THR A 39 -1.263 -7.665 -5.496 1.00 0.00 H new ATOM 0 HA THR A 39 0.490 -9.520 -6.859 1.00 0.00 H new ATOM 0 HB THR A 39 -1.808 -8.856 -7.502 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.489 -8.840 -9.240 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.121 -7.043 -9.130 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.799 -6.472 -7.476 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.512 -6.414 -8.703 1.00 0.00 H new ATOM 571 N LEU A 40 1.930 -6.981 -6.052 1.00 0.00 N ATOM 572 CA LEU A 40 3.137 -6.161 -6.079 1.00 0.00 C ATOM 573 C LEU A 40 4.126 -6.646 -5.007 1.00 0.00 C ATOM 574 O LEU A 40 5.279 -6.214 -4.996 1.00 0.00 O ATOM 575 CB LEU A 40 2.757 -4.692 -5.815 1.00 0.00 C ATOM 576 CG LEU A 40 1.950 -4.010 -6.934 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.270 -2.750 -6.389 1.00 0.00 C ATOM 578 CD2 LEU A 40 2.854 -3.617 -8.105 1.00 0.00 C ATOM 0 H LEU A 40 1.493 -6.991 -5.131 1.00 0.00 H new ATOM 0 HA LEU A 40 3.611 -6.245 -7.057 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.179 -4.644 -4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.671 -4.122 -5.649 1.00 0.00 H new ATOM 0 HG LEU A 40 1.202 -4.719 -7.288 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.700 -2.271 -7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.598 -3.022 -5.575 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.027 -2.059 -6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.257 -3.137 -8.881 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.620 -2.924 -7.757 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.330 -4.509 -8.513 1.00 0.00 H new ATOM 590 N LYS A 41 3.707 -7.542 -4.105 1.00 0.00 N ATOM 591 CA LYS A 41 4.500 -8.082 -3.003 1.00 0.00 C ATOM 592 C LYS A 41 5.712 -8.913 -3.430 1.00 0.00 C ATOM 593 O LYS A 41 6.630 -9.101 -2.628 1.00 0.00 O ATOM 594 CB LYS A 41 3.557 -8.938 -2.139 1.00 0.00 C ATOM 595 CG LYS A 41 4.042 -9.221 -0.703 1.00 0.00 C ATOM 596 CD LYS A 41 3.505 -10.555 -0.175 1.00 0.00 C ATOM 597 CE LYS A 41 1.979 -10.644 -0.248 1.00 0.00 C ATOM 598 NZ LYS A 41 1.513 -12.038 -0.352 1.00 0.00 N ATOM 0 H LYS A 41 2.762 -7.925 -4.128 1.00 0.00 H new ATOM 0 HA LYS A 41 4.921 -7.238 -2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.590 -8.439 -2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.396 -9.891 -2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.132 -9.234 -0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.721 -8.414 -0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.941 -11.372 -0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.824 -10.688 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.546 -10.182 0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.623 -10.077 -1.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.558 -12.055 -0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.162 -12.577 -0.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.489 -12.468 0.595 1.00 0.00 H new ATOM 612 N GLN A 42 5.745 -9.441 -4.653 1.00 0.00 N ATOM 613 CA GLN A 42 6.879 -10.252 -5.070 1.00 0.00 C ATOM 614 C GLN A 42 8.032 -9.388 -5.588 1.00 0.00 C ATOM 615 O GLN A 42 9.193 -9.701 -5.320 1.00 0.00 O ATOM 616 CB GLN A 42 6.404 -11.309 -6.074 1.00 0.00 C ATOM 617 CG GLN A 42 7.453 -12.385 -6.366 1.00 0.00 C ATOM 618 CD GLN A 42 7.942 -13.074 -5.094 1.00 0.00 C ATOM 619 OE1 GLN A 42 7.284 -13.966 -4.561 1.00 0.00 O ATOM 620 NE2 GLN A 42 9.051 -12.617 -4.532 1.00 0.00 N ATOM 0 H GLN A 42 5.015 -9.324 -5.356 1.00 0.00 H new ATOM 0 HA GLN A 42 7.289 -10.779 -4.208 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.503 -11.786 -5.689 1.00 0.00 H new ATOM 0 HB3 GLN A 42 6.130 -10.816 -7.007 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.030 -13.129 -7.040 1.00 0.00 H new ATOM 0 HG3 GLN A 42 8.301 -11.933 -6.881 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.586 -11.877 -4.987 1.00 0.00 H new ATOM 0 HE22 GLN A 42 9.370 -13.005 -3.645 1.00 0.00 H new ATOM 629 N ASP A 43 7.727 -8.282 -6.269 1.00 0.00 N ATOM 630 CA ASP A 43 8.732 -7.371 -6.823 1.00 0.00 C ATOM 631 C ASP A 43 9.087 -6.241 -5.867 1.00 0.00 C ATOM 632 O ASP A 43 10.119 -5.591 -6.055 1.00 0.00 O ATOM 633 CB ASP A 43 8.210 -6.708 -8.109 1.00 0.00 C ATOM 634 CG ASP A 43 8.443 -7.513 -9.381 1.00 0.00 C ATOM 635 OD1 ASP A 43 9.396 -8.320 -9.444 1.00 0.00 O ATOM 636 OD2 ASP A 43 7.713 -7.236 -10.362 1.00 0.00 O ATOM 0 H ASP A 43 6.767 -7.990 -6.453 1.00 0.00 H new ATOM 0 HA ASP A 43 9.613 -7.985 -7.012 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.140 -6.528 -8.000 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.688 -5.734 -8.219 1.00 0.00 H new ATOM 641 N ASN A 44 8.261 -5.990 -4.850 1.00 0.00 N ATOM 642 CA ASN A 44 8.476 -4.917 -3.881 1.00 0.00 C ATOM 643 C ASN A 44 8.675 -5.427 -2.460 1.00 0.00 C ATOM 644 O ASN A 44 9.113 -4.650 -1.609 1.00 0.00 O ATOM 645 CB ASN A 44 7.309 -3.926 -3.931 1.00 0.00 C ATOM 646 CG ASN A 44 7.169 -3.271 -5.290 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.869 -2.312 -5.593 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.287 -3.787 -6.129 1.00 0.00 N ATOM 0 H ASN A 44 7.415 -6.533 -4.675 1.00 0.00 H new ATOM 0 HA ASN A 44 9.401 -4.415 -4.163 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.383 -4.445 -3.683 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.456 -3.157 -3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.174 -3.386 -7.060 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.720 -4.586 -5.845 1.00 0.00 H new ATOM 655 N GLY A 45 8.405 -6.709 -2.205 1.00 0.00 N ATOM 656 CA GLY A 45 8.560 -7.309 -0.897 1.00 0.00 C ATOM 657 C GLY A 45 7.305 -7.203 -0.057 1.00 0.00 C ATOM 658 O GLY A 45 6.224 -6.869 -0.544 1.00 0.00 O ATOM 0 H GLY A 45 8.069 -7.359 -2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.828 -8.359 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.385 -6.825 -0.374 1.00 0.00 H new ATOM 662 N GLU A 46 7.423 -7.605 1.206 1.00 0.00 N ATOM 663 CA GLU A 46 6.303 -7.536 2.131 1.00 0.00 C ATOM 664 C GLU A 46 5.928 -6.069 2.352 1.00 0.00 C ATOM 665 O GLU A 46 6.720 -5.156 2.087 1.00 0.00 O ATOM 666 CB GLU A 46 6.659 -8.227 3.452 1.00 0.00 C ATOM 667 CG GLU A 46 7.854 -7.580 4.168 1.00 0.00 C ATOM 668 CD GLU A 46 8.118 -8.225 5.522 1.00 0.00 C ATOM 669 OE1 GLU A 46 8.012 -9.463 5.643 1.00 0.00 O ATOM 670 OE2 GLU A 46 8.357 -7.495 6.507 1.00 0.00 O ATOM 0 H GLU A 46 8.282 -7.980 1.608 1.00 0.00 H new ATOM 0 HA GLU A 46 5.444 -8.058 1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.792 -8.204 4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.884 -9.276 3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.743 -7.668 3.544 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.664 -6.515 4.303 1.00 0.00 H new ATOM 677 N TRP A 47 4.728 -5.844 2.876 1.00 0.00 N ATOM 678 CA TRP A 47 4.239 -4.507 3.142 1.00 0.00 C ATOM 679 C TRP A 47 3.450 -4.443 4.436 1.00 0.00 C ATOM 680 O TRP A 47 2.935 -5.449 4.935 1.00 0.00 O ATOM 681 CB TRP A 47 3.376 -4.021 1.964 1.00 0.00 C ATOM 682 CG TRP A 47 2.365 -4.987 1.412 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.618 -5.880 0.432 1.00 0.00 C ATOM 684 CD2 TRP A 47 0.955 -5.170 1.756 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.464 -6.555 0.099 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.416 -6.190 0.914 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.073 -4.587 2.692 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.922 -6.607 0.997 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -1.277 -4.985 2.774 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.774 -5.996 1.931 1.00 0.00 C ATOM 0 H TRP A 47 4.073 -6.585 3.126 1.00 0.00 H new ATOM 0 HA TRP A 47 5.102 -3.851 3.254 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.847 -3.122 2.280 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.044 -3.730 1.153 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.583 -6.042 -0.024 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.395 -7.238 -0.655 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.440 -3.821 3.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.292 -7.389 0.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.934 -4.511 3.488 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.808 -6.301 2.002 1.00 0.00 H new ATOM 701 N THR A 48 3.364 -3.236 4.971 1.00 0.00 N ATOM 702 CA THR A 48 2.636 -2.892 6.173 1.00 0.00 C ATOM 703 C THR A 48 1.491 -1.994 5.704 1.00 0.00 C ATOM 704 O THR A 48 1.547 -1.440 4.599 1.00 0.00 O ATOM 705 CB THR A 48 3.565 -2.262 7.230 1.00 0.00 C ATOM 706 OG1 THR A 48 4.457 -1.321 6.658 1.00 0.00 O ATOM 707 CG2 THR A 48 4.401 -3.352 7.908 1.00 0.00 C ATOM 0 H THR A 48 3.827 -2.429 4.553 1.00 0.00 H new ATOM 0 HA THR A 48 2.228 -3.760 6.690 1.00 0.00 H new ATOM 0 HB THR A 48 2.926 -1.753 7.952 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.027 -0.943 7.359 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.055 -2.899 8.653 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.739 -4.069 8.394 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.005 -3.865 7.160 1.00 0.00 H new ATOM 715 N VAL A 49 0.423 -1.885 6.489 1.00 0.00 N ATOM 716 CA VAL A 49 -0.721 -1.060 6.146 1.00 0.00 C ATOM 717 C VAL A 49 -1.232 -0.375 7.406 1.00 0.00 C ATOM 718 O VAL A 49 -1.125 -0.923 8.503 1.00 0.00 O ATOM 719 CB VAL A 49 -1.781 -1.885 5.388 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.286 -3.105 6.177 1.00 0.00 C ATOM 721 CG2 VAL A 49 -2.959 -0.996 4.952 1.00 0.00 C ATOM 0 H VAL A 49 0.331 -2.369 7.382 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.437 -0.269 5.453 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.282 -2.277 4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.029 -3.639 5.585 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.450 -3.769 6.395 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.738 -2.772 7.111 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.693 -1.600 4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.424 -0.551 5.832 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.595 -0.206 4.296 1.00 0.00 H new ATOM 731 N ASP A 50 -1.770 0.832 7.265 1.00 0.00 N ATOM 732 CA ASP A 50 -2.317 1.615 8.359 1.00 0.00 C ATOM 733 C ASP A 50 -3.679 2.139 7.929 1.00 0.00 C ATOM 734 O ASP A 50 -3.836 2.570 6.780 1.00 0.00 O ATOM 735 CB ASP A 50 -1.392 2.775 8.723 1.00 0.00 C ATOM 736 CG ASP A 50 -1.761 3.293 10.097 1.00 0.00 C ATOM 737 OD1 ASP A 50 -1.361 2.661 11.104 1.00 0.00 O ATOM 738 OD2 ASP A 50 -2.488 4.302 10.172 1.00 0.00 O ATOM 0 H ASP A 50 -1.838 1.302 6.362 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.414 0.988 9.245 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.353 2.445 8.713 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.481 3.572 7.985 1.00 0.00 H new ATOM 743 N VAL A 51 -4.654 2.057 8.829 1.00 0.00 N ATOM 744 CA VAL A 51 -6.026 2.491 8.629 1.00 0.00 C ATOM 745 C VAL A 51 -6.140 3.905 9.192 1.00 0.00 C ATOM 746 O VAL A 51 -6.120 4.089 10.410 1.00 0.00 O ATOM 747 CB VAL A 51 -6.974 1.473 9.303 1.00 0.00 C ATOM 748 CG1 VAL A 51 -8.417 1.973 9.432 1.00 0.00 C ATOM 749 CG2 VAL A 51 -6.977 0.157 8.507 1.00 0.00 C ATOM 0 H VAL A 51 -4.498 1.668 9.759 1.00 0.00 H new ATOM 0 HA VAL A 51 -6.312 2.525 7.578 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.591 1.323 10.312 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -9.026 1.208 9.914 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.435 2.882 10.033 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -8.818 2.185 8.441 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.647 -0.557 8.987 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.318 0.348 7.490 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.968 -0.254 8.480 1.00 0.00 H new ATOM 759 N ALA A 52 -6.213 4.903 8.312 1.00 0.00 N ATOM 760 CA ALA A 52 -6.337 6.310 8.661 1.00 0.00 C ATOM 761 C ALA A 52 -7.568 6.903 7.962 1.00 0.00 C ATOM 762 O ALA A 52 -8.293 6.194 7.249 1.00 0.00 O ATOM 763 CB ALA A 52 -5.032 7.034 8.303 1.00 0.00 C ATOM 0 H ALA A 52 -6.186 4.745 7.305 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.491 6.436 9.733 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.118 8.089 8.562 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.206 6.590 8.858 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.844 6.937 7.234 1.00 0.00 H new ATOM 769 N ASP A 53 -7.788 8.205 8.164 1.00 0.00 N ATOM 770 CA ASP A 53 -8.887 9.014 7.630 1.00 0.00 C ATOM 771 C ASP A 53 -10.217 8.274 7.699 1.00 0.00 C ATOM 772 O ASP A 53 -10.855 8.027 6.680 1.00 0.00 O ATOM 773 CB ASP A 53 -8.591 9.552 6.220 1.00 0.00 C ATOM 774 CG ASP A 53 -7.544 10.655 6.240 1.00 0.00 C ATOM 775 OD1 ASP A 53 -7.837 11.735 6.802 1.00 0.00 O ATOM 776 OD2 ASP A 53 -6.419 10.439 5.741 1.00 0.00 O ATOM 0 H ASP A 53 -7.160 8.760 8.745 1.00 0.00 H new ATOM 0 HA ASP A 53 -8.975 9.888 8.275 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.246 8.736 5.585 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -9.511 9.933 5.777 1.00 0.00 H new ATOM 781 N GLN A 54 -10.624 7.892 8.912 1.00 0.00 N ATOM 782 CA GLN A 54 -11.871 7.185 9.211 1.00 0.00 C ATOM 783 C GLN A 54 -12.112 5.898 8.401 1.00 0.00 C ATOM 784 O GLN A 54 -13.224 5.364 8.396 1.00 0.00 O ATOM 785 CB GLN A 54 -13.055 8.167 9.134 1.00 0.00 C ATOM 786 CG GLN A 54 -13.004 9.171 10.293 1.00 0.00 C ATOM 787 CD GLN A 54 -14.306 9.946 10.430 1.00 0.00 C ATOM 788 OE1 GLN A 54 -14.368 11.137 10.122 1.00 0.00 O ATOM 789 NE2 GLN A 54 -15.352 9.306 10.917 1.00 0.00 N ATOM 0 H GLN A 54 -10.069 8.075 9.748 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.775 6.813 10.231 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -13.030 8.700 8.183 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -13.994 7.615 9.166 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.797 8.642 11.223 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -12.182 9.868 10.133 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -15.276 8.319 11.165 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -16.236 9.798 11.046 1.00 0.00 H new ATOM 798 N GLY A 55 -11.079 5.335 7.774 1.00 0.00 N ATOM 799 CA GLY A 55 -11.189 4.128 6.970 1.00 0.00 C ATOM 800 C GLY A 55 -11.219 4.439 5.475 1.00 0.00 C ATOM 801 O GLY A 55 -11.449 3.523 4.686 1.00 0.00 O ATOM 0 H GLY A 55 -10.132 5.713 7.814 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -10.348 3.470 7.187 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -12.095 3.589 7.247 1.00 0.00 H new ATOM 805 N TYR A 56 -10.991 5.694 5.069 1.00 0.00 N ATOM 806 CA TYR A 56 -10.998 6.114 3.672 1.00 0.00 C ATOM 807 C TYR A 56 -9.585 6.304 3.107 1.00 0.00 C ATOM 808 O TYR A 56 -9.456 6.465 1.896 1.00 0.00 O ATOM 809 CB TYR A 56 -11.825 7.400 3.494 1.00 0.00 C ATOM 810 CG TYR A 56 -13.184 7.428 4.179 1.00 0.00 C ATOM 811 CD1 TYR A 56 -14.124 6.403 3.959 1.00 0.00 C ATOM 812 CD2 TYR A 56 -13.497 8.474 5.067 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.337 6.390 4.673 1.00 0.00 C ATOM 814 CE2 TYR A 56 -14.715 8.481 5.766 1.00 0.00 C ATOM 815 CZ TYR A 56 -15.629 7.423 5.594 1.00 0.00 C ATOM 816 OH TYR A 56 -16.770 7.396 6.336 1.00 0.00 O ATOM 0 H TYR A 56 -10.793 6.456 5.718 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.464 5.309 3.104 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.237 8.239 3.866 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -11.976 7.565 2.427 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.914 5.625 3.240 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -12.793 9.280 5.212 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -16.046 5.590 4.517 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -14.951 9.296 6.434 1.00 0.00 H new ATOM 0 HH TYR A 56 -16.803 8.186 6.915 1.00 0.00 H new ATOM 826 N THR A 57 -8.520 6.293 3.921 1.00 0.00 N ATOM 827 CA THR A 57 -7.149 6.442 3.427 1.00 0.00 C ATOM 828 C THR A 57 -6.291 5.351 4.048 1.00 0.00 C ATOM 829 O THR A 57 -6.186 5.228 5.270 1.00 0.00 O ATOM 830 CB THR A 57 -6.574 7.848 3.646 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.404 8.788 2.995 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.183 7.997 3.023 1.00 0.00 C ATOM 0 H THR A 57 -8.586 6.181 4.933 1.00 0.00 H new ATOM 0 HA THR A 57 -7.153 6.324 2.343 1.00 0.00 H new ATOM 0 HB THR A 57 -6.517 8.012 4.722 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.142 9.694 3.260 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.811 9.006 3.200 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.503 7.275 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.244 7.816 1.950 1.00 0.00 H new ATOM 840 N LEU A 58 -5.718 4.511 3.195 1.00 0.00 N ATOM 841 CA LEU A 58 -4.860 3.407 3.565 1.00 0.00 C ATOM 842 C LEU A 58 -3.438 3.800 3.252 1.00 0.00 C ATOM 843 O LEU A 58 -3.144 4.283 2.153 1.00 0.00 O ATOM 844 CB LEU A 58 -5.242 2.146 2.783 1.00 0.00 C ATOM 845 CG LEU A 58 -6.623 1.612 3.182 1.00 0.00 C ATOM 846 CD1 LEU A 58 -7.033 0.532 2.186 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.602 1.056 4.607 1.00 0.00 C ATOM 0 H LEU A 58 -5.848 4.589 2.186 1.00 0.00 H new ATOM 0 HA LEU A 58 -4.969 3.188 4.627 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.234 2.366 1.716 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.492 1.373 2.954 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.349 2.425 3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.014 0.142 2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.076 0.959 1.184 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.303 -0.277 2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.593 0.683 4.867 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.880 0.242 4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.318 1.846 5.302 1.00 0.00 H new ATOM 859 N ASN A 59 -2.563 3.596 4.229 1.00 0.00 N ATOM 860 CA ASN A 59 -1.155 3.907 4.091 1.00 0.00 C ATOM 861 C ASN A 59 -0.424 2.588 3.971 1.00 0.00 C ATOM 862 O ASN A 59 -0.214 1.932 4.988 1.00 0.00 O ATOM 863 CB ASN A 59 -0.624 4.708 5.284 1.00 0.00 C ATOM 864 CG ASN A 59 -1.260 6.075 5.416 1.00 0.00 C ATOM 865 OD1 ASN A 59 -1.158 6.894 4.505 1.00 0.00 O ATOM 866 ND2 ASN A 59 -1.903 6.351 6.539 1.00 0.00 N ATOM 0 H ASN A 59 -2.815 3.210 5.139 1.00 0.00 H new ATOM 0 HA ASN A 59 -0.998 4.531 3.211 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.799 4.143 6.199 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.455 4.825 5.183 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.333 7.267 6.669 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.969 5.648 7.275 1.00 0.00 H new ATOM 873 N ILE A 60 -0.108 2.149 2.755 1.00 0.00 N ATOM 874 CA ILE A 60 0.597 0.902 2.497 1.00 0.00 C ATOM 875 C ILE A 60 2.069 1.256 2.247 1.00 0.00 C ATOM 876 O ILE A 60 2.363 2.178 1.474 1.00 0.00 O ATOM 877 CB ILE A 60 -0.057 0.147 1.307 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.585 -0.015 1.521 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.602 -1.234 1.136 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.339 -0.752 0.408 1.00 0.00 C ATOM 0 H ILE A 60 -0.341 2.663 1.906 1.00 0.00 H new ATOM 0 HA ILE A 60 0.536 0.222 3.347 1.00 0.00 H new ATOM 0 HB ILE A 60 0.098 0.735 0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.747 -0.547 2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.024 0.976 1.637 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.138 -1.757 0.300 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.667 -1.107 0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.468 -1.816 2.048 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.398 -0.808 0.661 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.218 -0.213 -0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.938 -1.760 0.302 1.00 0.00 H new ATOM 892 N GLN A 61 3.013 0.561 2.878 1.00 0.00 N ATOM 893 CA GLN A 61 4.446 0.790 2.704 1.00 0.00 C ATOM 894 C GLN A 61 5.146 -0.533 2.455 1.00 0.00 C ATOM 895 O GLN A 61 4.933 -1.484 3.209 1.00 0.00 O ATOM 896 CB GLN A 61 5.082 1.420 3.945 1.00 0.00 C ATOM 897 CG GLN A 61 4.906 2.937 4.034 1.00 0.00 C ATOM 898 CD GLN A 61 5.815 3.498 5.122 1.00 0.00 C ATOM 899 OE1 GLN A 61 5.353 4.033 6.130 1.00 0.00 O ATOM 900 NE2 GLN A 61 7.124 3.380 4.947 1.00 0.00 N ATOM 0 H GLN A 61 2.800 -0.189 3.535 1.00 0.00 H new ATOM 0 HA GLN A 61 4.560 1.470 1.860 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.649 0.962 4.834 1.00 0.00 H new ATOM 0 HB3 GLN A 61 6.147 1.187 3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 61 5.144 3.397 3.075 1.00 0.00 H new ATOM 0 HG3 GLN A 61 3.866 3.180 4.255 1.00 0.00 H new ATOM 0 HE21 GLN A 61 7.488 2.934 4.105 1.00 0.00 H new ATOM 0 HE22 GLN A 61 7.767 3.736 5.654 1.00 0.00 H new ATOM 909 N PHE A 62 5.975 -0.605 1.417 1.00 0.00 N ATOM 910 CA PHE A 62 6.721 -1.828 1.120 1.00 0.00 C ATOM 911 C PHE A 62 8.009 -1.779 1.948 1.00 0.00 C ATOM 912 O PHE A 62 8.587 -0.703 2.116 1.00 0.00 O ATOM 913 CB PHE A 62 6.996 -1.959 -0.381 1.00 0.00 C ATOM 914 CG PHE A 62 5.777 -2.379 -1.187 1.00 0.00 C ATOM 915 CD1 PHE A 62 5.368 -3.724 -1.203 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.044 -1.437 -1.926 1.00 0.00 C ATOM 917 CE1 PHE A 62 4.229 -4.112 -1.935 1.00 0.00 C ATOM 918 CE2 PHE A 62 3.882 -1.813 -2.619 1.00 0.00 C ATOM 919 CZ PHE A 62 3.466 -3.151 -2.616 1.00 0.00 C ATOM 0 H PHE A 62 6.148 0.164 0.769 1.00 0.00 H new ATOM 0 HA PHE A 62 6.144 -2.713 1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.361 -1.004 -0.760 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.792 -2.688 -0.534 1.00 0.00 H new ATOM 0 HD1 PHE A 62 5.930 -4.463 -0.651 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.378 -0.411 -1.962 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.942 -5.152 -1.972 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.309 -1.071 -3.154 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.564 -3.441 -3.134 1.00 0.00 H new ATOM 929 N ALA A 63 8.456 -2.914 2.489 1.00 0.00 N ATOM 930 CA ALA A 63 9.668 -3.005 3.311 1.00 0.00 C ATOM 931 C ALA A 63 10.864 -3.603 2.565 1.00 0.00 C ATOM 932 O ALA A 63 12.007 -3.402 2.984 1.00 0.00 O ATOM 933 CB ALA A 63 9.369 -3.860 4.543 1.00 0.00 C ATOM 0 H ALA A 63 7.981 -3.809 2.368 1.00 0.00 H new ATOM 0 HA ALA A 63 9.944 -1.987 3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.264 -3.934 5.161 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.567 -3.399 5.120 1.00 0.00 H new ATOM 0 HB3 ALA A 63 9.062 -4.857 4.228 1.00 0.00 H new ATOM 939 N GLY A 64 10.621 -4.292 1.451 1.00 0.00 N ATOM 940 CA GLY A 64 11.636 -4.941 0.637 1.00 0.00 C ATOM 941 C GLY A 64 11.497 -6.456 0.757 1.00 0.00 C ATOM 942 O GLY A 64 10.745 -6.972 1.590 1.00 0.00 O ATOM 0 H GLY A 64 9.678 -4.415 1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.530 -4.637 -0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.629 -4.630 0.960 1.00 0.00 H new