USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 586 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 16 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.36) USER MOD Single : A 18 ASN : amide:sc= -0.268 K(o=-0.27,f=-3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0463 X(o=-0.046,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= -0.175 USER MOD Single : A 30 GLN : amide:sc= -0.275 K(o=-0.27,f=-2.5!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 166:sc= -3.68 (180deg=-4.2!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 131:sc= -0.0414 USER MOD Single : A 50 GLN : amide:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.122 X(o=-0.12,f=-0.019) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0123 USER MOD Single : A 71 THR OG1 : rot 180:sc= -1.11 USER MOD Single : A 74 GLN : amide:sc= -0.174 K(o=-0.17,f=-2.3) USER MOD Single : A 77 MET CE :methyl 169:sc= -1.09 (180deg=-1.56) USER MOD Single : A 82 THR OG1 : rot 38:sc= 0.316 USER MOD Single : A 87 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 15 -18.373 -1.045 2.124 1.00 0.00 N ATOM 18 CA ASP A 15 -17.529 -2.212 1.864 1.00 0.00 C ATOM 19 C ASP A 15 -16.047 -1.828 1.842 1.00 0.00 C ATOM 20 O ASP A 15 -15.702 -0.650 1.963 1.00 0.00 O ATOM 21 CB ASP A 15 -17.924 -2.861 0.534 1.00 0.00 C ATOM 22 CG ASP A 15 -18.960 -3.956 0.708 1.00 0.00 C ATOM 23 OD1 ASP A 15 -18.684 -4.923 1.450 1.00 0.00 O ATOM 24 OD2 ASP A 15 -20.047 -3.845 0.104 1.00 0.00 O ATOM 0 HA ASP A 15 -17.682 -2.928 2.672 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.316 -2.097 -0.137 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.036 -3.277 0.058 1.00 0.00 H new ATOM 29 N HIS A 16 -15.172 -2.829 1.686 1.00 0.00 N ATOM 30 CA HIS A 16 -13.728 -2.593 1.650 1.00 0.00 C ATOM 31 C HIS A 16 -13.041 -3.518 0.644 1.00 0.00 C ATOM 32 O HIS A 16 -13.593 -4.551 0.259 1.00 0.00 O ATOM 33 CB HIS A 16 -13.118 -2.798 3.040 1.00 0.00 C ATOM 34 CG HIS A 16 -13.797 -2.014 4.122 1.00 0.00 C ATOM 35 ND1 HIS A 16 -14.869 -2.499 4.842 1.00 0.00 N ATOM 36 CD2 HIS A 16 -13.553 -0.772 4.602 1.00 0.00 C ATOM 37 CE1 HIS A 16 -15.254 -1.589 5.720 1.00 0.00 C ATOM 38 NE2 HIS A 16 -14.473 -0.533 5.594 1.00 0.00 N ATOM 0 H HIS A 16 -15.441 -3.808 1.583 1.00 0.00 H new ATOM 0 HA HIS A 16 -13.568 -1.562 1.336 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.160 -3.858 3.292 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.065 -2.519 3.009 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -12.780 -0.096 4.268 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -16.069 -1.692 6.421 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -14.541 0.323 6.144 1.00 0.00 H new ATOM 47 N ILE A 17 -11.829 -3.141 0.229 1.00 0.00 N ATOM 48 CA ILE A 17 -11.062 -3.936 -0.726 1.00 0.00 C ATOM 49 C ILE A 17 -9.879 -4.624 -0.041 1.00 0.00 C ATOM 50 O ILE A 17 -9.030 -3.972 0.570 1.00 0.00 O ATOM 51 CB ILE A 17 -10.563 -3.083 -1.920 1.00 0.00 C ATOM 52 CG1 ILE A 17 -9.450 -2.121 -1.489 1.00 0.00 C ATOM 53 CG2 ILE A 17 -11.723 -2.308 -2.530 1.00 0.00 C ATOM 54 CD1 ILE A 17 -9.086 -1.092 -2.540 1.00 0.00 C ATOM 0 H ILE A 17 -11.360 -2.290 0.541 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.735 -4.699 -1.117 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.151 -3.758 -2.670 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.761 -1.604 -0.581 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.561 -2.699 -1.238 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.362 -1.712 -3.368 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.482 -3.007 -2.882 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.157 -1.650 -1.777 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.292 -0.449 -2.160 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.742 -1.599 -3.442 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.962 -0.487 -2.775 1.00 0.00 H new ATOM 66 N ASN A 18 -9.846 -5.951 -0.135 1.00 0.00 N ATOM 67 CA ASN A 18 -8.783 -6.749 0.481 1.00 0.00 C ATOM 68 C ASN A 18 -7.517 -6.750 -0.380 1.00 0.00 C ATOM 69 O ASN A 18 -7.438 -7.464 -1.381 1.00 0.00 O ATOM 70 CB ASN A 18 -9.265 -8.189 0.696 1.00 0.00 C ATOM 71 CG ASN A 18 -10.439 -8.286 1.657 1.00 0.00 C ATOM 72 OD1 ASN A 18 -11.107 -7.292 1.952 1.00 0.00 O ATOM 73 ND2 ASN A 18 -10.699 -9.490 2.153 1.00 0.00 N ATOM 0 H ASN A 18 -10.546 -6.501 -0.634 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.540 -6.298 1.443 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.553 -8.617 -0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.439 -8.789 1.078 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.475 -9.617 2.803 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.123 -10.288 1.884 1.00 0.00 H new ATOM 80 N LEU A 19 -6.527 -5.949 0.016 1.00 0.00 N ATOM 81 CA LEU A 19 -5.270 -5.864 -0.725 1.00 0.00 C ATOM 82 C LEU A 19 -4.151 -6.632 -0.023 1.00 0.00 C ATOM 83 O LEU A 19 -4.009 -6.566 1.200 1.00 0.00 O ATOM 84 CB LEU A 19 -4.852 -4.404 -0.913 1.00 0.00 C ATOM 85 CG LEU A 19 -4.840 -3.922 -2.364 1.00 0.00 C ATOM 86 CD1 LEU A 19 -6.256 -3.853 -2.914 1.00 0.00 C ATOM 87 CD2 LEU A 19 -4.151 -2.569 -2.472 1.00 0.00 C ATOM 0 H LEU A 19 -6.572 -5.353 0.842 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.438 -6.319 -1.701 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.529 -3.770 -0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.856 -4.269 -0.492 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.277 -4.639 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.228 -3.508 -3.948 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.711 -4.843 -2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.845 -3.158 -2.315 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.152 -2.242 -3.512 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.684 -1.840 -1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.123 -2.655 -2.120 1.00 0.00 H new ATOM 99 N LYS A 20 -3.355 -7.349 -0.815 1.00 0.00 N ATOM 100 CA LYS A 20 -2.234 -8.124 -0.292 1.00 0.00 C ATOM 101 C LYS A 20 -0.938 -7.328 -0.417 1.00 0.00 C ATOM 102 O LYS A 20 -0.339 -7.264 -1.493 1.00 0.00 O ATOM 103 CB LYS A 20 -2.106 -9.455 -1.045 1.00 0.00 C ATOM 104 CG LYS A 20 -2.707 -10.643 -0.307 1.00 0.00 C ATOM 105 CD LYS A 20 -4.193 -10.452 -0.048 1.00 0.00 C ATOM 106 CE LYS A 20 -4.981 -11.715 -0.363 1.00 0.00 C ATOM 107 NZ LYS A 20 -5.092 -12.615 0.821 1.00 0.00 N ATOM 0 H LYS A 20 -3.468 -7.408 -1.827 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.420 -8.334 0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.592 -9.360 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.051 -9.654 -1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.553 -11.550 -0.892 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.188 -10.783 0.641 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.349 -10.175 0.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.566 -9.628 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.979 -11.443 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.497 -12.250 -1.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.636 -13.463 0.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.141 -12.896 1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.577 -12.115 1.593 1.00 0.00 H new ATOM 121 N VAL A 21 -0.511 -6.718 0.686 1.00 0.00 N ATOM 122 CA VAL A 21 0.712 -5.922 0.694 1.00 0.00 C ATOM 123 C VAL A 21 1.938 -6.815 0.886 1.00 0.00 C ATOM 124 O VAL A 21 2.319 -7.133 2.015 1.00 0.00 O ATOM 125 CB VAL A 21 0.680 -4.844 1.800 1.00 0.00 C ATOM 126 CG1 VAL A 21 1.876 -3.912 1.675 1.00 0.00 C ATOM 127 CG2 VAL A 21 -0.625 -4.059 1.749 1.00 0.00 C ATOM 0 H VAL A 21 -0.993 -6.760 1.584 1.00 0.00 H new ATOM 0 HA VAL A 21 0.778 -5.423 -0.273 1.00 0.00 H new ATOM 0 HB VAL A 21 0.738 -5.344 2.767 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.835 -3.160 2.463 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.797 -4.487 1.770 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.854 -3.420 0.703 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.627 -3.305 2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.718 -3.571 0.779 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.464 -4.739 1.895 1.00 0.00 H new ATOM 137 N ALA A 22 2.545 -7.221 -0.230 1.00 0.00 N ATOM 138 CA ALA A 22 3.723 -8.083 -0.198 1.00 0.00 C ATOM 139 C ALA A 22 5.010 -7.265 -0.261 1.00 0.00 C ATOM 140 O ALA A 22 5.204 -6.462 -1.176 1.00 0.00 O ATOM 141 CB ALA A 22 3.674 -9.084 -1.344 1.00 0.00 C ATOM 0 H ALA A 22 2.238 -6.965 -1.168 1.00 0.00 H new ATOM 0 HA ALA A 22 3.718 -8.626 0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.558 -9.721 -1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.779 -9.700 -1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.650 -8.549 -2.293 1.00 0.00 H new ATOM 147 N GLY A 23 5.887 -7.479 0.718 1.00 0.00 N ATOM 148 CA GLY A 23 7.148 -6.761 0.761 1.00 0.00 C ATOM 149 C GLY A 23 8.314 -7.601 0.274 1.00 0.00 C ATOM 150 O GLY A 23 8.228 -8.831 0.233 1.00 0.00 O ATOM 0 H GLY A 23 5.745 -8.139 1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.071 -5.862 0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.342 -6.435 1.783 1.00 0.00 H new ATOM 154 N GLN A 24 9.410 -6.936 -0.087 1.00 0.00 N ATOM 155 CA GLN A 24 10.608 -7.623 -0.567 1.00 0.00 C ATOM 156 C GLN A 24 11.572 -7.909 0.588 1.00 0.00 C ATOM 157 O GLN A 24 12.785 -7.725 0.462 1.00 0.00 O ATOM 158 CB GLN A 24 11.299 -6.781 -1.645 1.00 0.00 C ATOM 159 CG GLN A 24 12.325 -7.546 -2.471 1.00 0.00 C ATOM 160 CD GLN A 24 12.972 -6.681 -3.539 1.00 0.00 C ATOM 161 OE1 GLN A 24 12.956 -7.021 -4.722 1.00 0.00 O ATOM 162 NE2 GLN A 24 13.546 -5.554 -3.127 1.00 0.00 N ATOM 0 H GLN A 24 9.493 -5.920 -0.056 1.00 0.00 H new ATOM 0 HA GLN A 24 10.309 -8.577 -1.001 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.541 -6.374 -2.314 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.792 -5.934 -1.168 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.097 -7.941 -1.811 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.842 -8.401 -2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.537 -5.309 -2.137 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.995 -4.934 -3.801 1.00 0.00 H new ATOM 171 N ASP A 25 11.022 -8.364 1.716 1.00 0.00 N ATOM 172 CA ASP A 25 11.827 -8.682 2.893 1.00 0.00 C ATOM 173 C ASP A 25 11.087 -9.641 3.835 1.00 0.00 C ATOM 174 O ASP A 25 11.231 -9.559 5.057 1.00 0.00 O ATOM 175 CB ASP A 25 12.211 -7.396 3.640 1.00 0.00 C ATOM 176 CG ASP A 25 13.712 -7.251 3.826 1.00 0.00 C ATOM 177 OD1 ASP A 25 14.392 -8.280 4.032 1.00 0.00 O ATOM 178 OD2 ASP A 25 14.208 -6.106 3.766 1.00 0.00 O ATOM 0 H ASP A 25 10.021 -8.520 1.837 1.00 0.00 H new ATOM 0 HA ASP A 25 12.734 -9.180 2.552 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.832 -6.535 3.090 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.726 -7.389 4.616 1.00 0.00 H new ATOM 183 N GLY A 26 10.296 -10.553 3.259 1.00 0.00 N ATOM 184 CA GLY A 26 9.553 -11.510 4.062 1.00 0.00 C ATOM 185 C GLY A 26 8.421 -10.865 4.846 1.00 0.00 C ATOM 186 O GLY A 26 8.371 -10.975 6.072 1.00 0.00 O ATOM 0 H GLY A 26 10.159 -10.643 2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.144 -12.284 3.412 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.235 -12.003 4.755 1.00 0.00 H new ATOM 190 N SER A 27 7.515 -10.187 4.138 1.00 0.00 N ATOM 191 CA SER A 27 6.380 -9.518 4.779 1.00 0.00 C ATOM 192 C SER A 27 5.107 -9.667 3.944 1.00 0.00 C ATOM 193 O SER A 27 4.890 -8.920 2.988 1.00 0.00 O ATOM 194 CB SER A 27 6.687 -8.030 5.002 1.00 0.00 C ATOM 195 OG SER A 27 7.494 -7.506 3.959 1.00 0.00 O ATOM 0 H SER A 27 7.545 -10.087 3.123 1.00 0.00 H new ATOM 0 HA SER A 27 6.216 -9.996 5.745 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.754 -7.469 5.059 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.196 -7.901 5.957 1.00 0.00 H new ATOM 0 HG SER A 27 7.671 -6.557 4.128 1.00 0.00 H new ATOM 201 N VAL A 28 4.265 -10.632 4.316 1.00 0.00 N ATOM 202 CA VAL A 28 3.008 -10.875 3.607 1.00 0.00 C ATOM 203 C VAL A 28 1.807 -10.588 4.510 1.00 0.00 C ATOM 204 O VAL A 28 1.353 -11.458 5.257 1.00 0.00 O ATOM 205 CB VAL A 28 2.917 -12.322 3.068 1.00 0.00 C ATOM 206 CG1 VAL A 28 3.730 -12.464 1.790 1.00 0.00 C ATOM 207 CG2 VAL A 28 3.376 -13.329 4.116 1.00 0.00 C ATOM 0 H VAL A 28 4.431 -11.258 5.104 1.00 0.00 H new ATOM 0 HA VAL A 28 2.990 -10.194 2.756 1.00 0.00 H new ATOM 0 HB VAL A 28 1.873 -12.534 2.839 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.656 -13.488 1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.344 -11.779 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.774 -12.227 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.301 -14.337 3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.411 -13.124 4.389 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.744 -13.247 5.001 1.00 0.00 H new ATOM 217 N VAL A 29 1.305 -9.355 4.440 1.00 0.00 N ATOM 218 CA VAL A 29 0.163 -8.937 5.253 1.00 0.00 C ATOM 219 C VAL A 29 -0.993 -8.450 4.379 1.00 0.00 C ATOM 220 O VAL A 29 -0.776 -7.847 3.325 1.00 0.00 O ATOM 221 CB VAL A 29 0.555 -7.812 6.238 1.00 0.00 C ATOM 222 CG1 VAL A 29 -0.583 -7.524 7.208 1.00 0.00 C ATOM 223 CG2 VAL A 29 1.827 -8.172 6.994 1.00 0.00 C ATOM 0 H VAL A 29 1.672 -8.627 3.827 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.157 -9.813 5.817 1.00 0.00 H new ATOM 0 HB VAL A 29 0.748 -6.909 5.660 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.286 -6.729 7.892 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.466 -7.211 6.651 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.813 -8.425 7.777 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.083 -7.365 7.681 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.668 -9.091 7.557 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.642 -8.317 6.286 1.00 0.00 H new ATOM 233 N GLN A 30 -2.224 -8.709 4.828 1.00 0.00 N ATOM 234 CA GLN A 30 -3.418 -8.294 4.093 1.00 0.00 C ATOM 235 C GLN A 30 -4.261 -7.317 4.917 1.00 0.00 C ATOM 236 O GLN A 30 -4.770 -7.669 5.983 1.00 0.00 O ATOM 237 CB GLN A 30 -4.262 -9.513 3.700 1.00 0.00 C ATOM 238 CG GLN A 30 -4.549 -10.469 4.853 1.00 0.00 C ATOM 239 CD GLN A 30 -5.965 -11.019 4.834 1.00 0.00 C ATOM 240 OE1 GLN A 30 -6.850 -10.475 4.172 1.00 0.00 O ATOM 241 NE2 GLN A 30 -6.188 -12.108 5.564 1.00 0.00 N ATOM 0 H GLN A 30 -2.418 -9.205 5.698 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.090 -7.785 3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.209 -9.167 3.284 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.747 -10.059 2.909 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.843 -11.299 4.813 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.380 -9.951 5.797 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.428 -12.528 6.098 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.119 -12.523 5.590 1.00 0.00 H new ATOM 250 N PHE A 31 -4.403 -6.090 4.413 1.00 0.00 N ATOM 251 CA PHE A 31 -5.184 -5.059 5.097 1.00 0.00 C ATOM 252 C PHE A 31 -6.419 -4.669 4.280 1.00 0.00 C ATOM 253 O PHE A 31 -6.565 -5.073 3.124 1.00 0.00 O ATOM 254 CB PHE A 31 -4.315 -3.822 5.359 1.00 0.00 C ATOM 255 CG PHE A 31 -3.872 -3.683 6.792 1.00 0.00 C ATOM 256 CD1 PHE A 31 -4.790 -3.399 7.792 1.00 0.00 C ATOM 257 CD2 PHE A 31 -2.537 -3.832 7.138 1.00 0.00 C ATOM 258 CE1 PHE A 31 -4.386 -3.268 9.107 1.00 0.00 C ATOM 259 CE2 PHE A 31 -2.128 -3.703 8.452 1.00 0.00 C ATOM 260 CZ PHE A 31 -3.053 -3.419 9.438 1.00 0.00 C ATOM 0 H PHE A 31 -3.987 -5.786 3.533 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.521 -5.468 6.050 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.434 -3.866 4.719 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.873 -2.930 5.073 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.833 -3.279 7.540 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.808 -4.051 6.372 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.112 -3.048 9.876 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.086 -3.824 8.708 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.735 -3.315 10.465 1.00 0.00 H new ATOM 270 N LYS A 32 -7.306 -3.881 4.893 1.00 0.00 N ATOM 271 CA LYS A 32 -8.532 -3.433 4.230 1.00 0.00 C ATOM 272 C LYS A 32 -8.480 -1.934 3.932 1.00 0.00 C ATOM 273 O LYS A 32 -7.811 -1.174 4.636 1.00 0.00 O ATOM 274 CB LYS A 32 -9.753 -3.750 5.099 1.00 0.00 C ATOM 275 CG LYS A 32 -10.666 -4.814 4.505 1.00 0.00 C ATOM 276 CD LYS A 32 -11.059 -5.858 5.539 1.00 0.00 C ATOM 277 CE LYS A 32 -10.282 -7.152 5.346 1.00 0.00 C ATOM 278 NZ LYS A 32 -10.954 -8.313 5.997 1.00 0.00 N ATOM 0 H LYS A 32 -7.197 -3.540 5.848 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.617 -3.968 3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.414 -4.081 6.080 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.326 -2.836 5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.563 -4.342 4.105 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.163 -5.301 3.670 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.875 -5.468 6.540 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -12.128 -6.060 5.466 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.168 -7.350 4.280 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.279 -7.037 5.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.390 -9.173 5.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.040 -8.137 7.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.901 -8.440 5.587 1.00 0.00 H new ATOM 292 N ILE A 33 -9.191 -1.519 2.883 1.00 0.00 N ATOM 293 CA ILE A 33 -9.229 -0.114 2.482 1.00 0.00 C ATOM 294 C ILE A 33 -10.469 0.188 1.633 1.00 0.00 C ATOM 295 O ILE A 33 -10.956 -0.674 0.903 1.00 0.00 O ATOM 296 CB ILE A 33 -7.948 0.275 1.700 1.00 0.00 C ATOM 297 CG1 ILE A 33 -8.009 1.731 1.228 1.00 0.00 C ATOM 298 CG2 ILE A 33 -7.733 -0.656 0.517 1.00 0.00 C ATOM 299 CD1 ILE A 33 -7.985 2.738 2.356 1.00 0.00 C ATOM 0 H ILE A 33 -9.749 -2.138 2.295 1.00 0.00 H new ATOM 0 HA ILE A 33 -9.279 0.483 3.393 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.102 0.173 2.379 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.167 1.924 0.563 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.917 1.876 0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.829 -0.364 -0.016 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.628 -1.680 0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -8.588 -0.592 -0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -8.031 3.746 1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -8.842 2.573 3.009 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -7.065 2.621 2.928 1.00 0.00 H new ATOM 311 N LYS A 34 -10.972 1.420 1.733 1.00 0.00 N ATOM 312 CA LYS A 34 -12.150 1.836 0.971 1.00 0.00 C ATOM 313 C LYS A 34 -11.739 2.571 -0.306 1.00 0.00 C ATOM 314 O LYS A 34 -10.743 3.299 -0.317 1.00 0.00 O ATOM 315 CB LYS A 34 -13.066 2.725 1.827 1.00 0.00 C ATOM 316 CG LYS A 34 -12.483 4.095 2.162 1.00 0.00 C ATOM 317 CD LYS A 34 -11.587 4.043 3.390 1.00 0.00 C ATOM 318 CE LYS A 34 -11.744 5.284 4.257 1.00 0.00 C ATOM 319 NZ LYS A 34 -12.483 4.993 5.516 1.00 0.00 N ATOM 0 H LYS A 34 -10.582 2.146 2.334 1.00 0.00 H new ATOM 0 HA LYS A 34 -12.703 0.940 0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -14.011 2.865 1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -13.293 2.203 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -11.912 4.465 1.311 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -13.294 4.803 2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.826 3.157 3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.547 3.947 3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.760 5.685 4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.273 6.054 3.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.568 5.864 6.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -13.432 4.635 5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.966 4.277 6.065 1.00 0.00 H new ATOM 333 N ARG A 35 -12.511 2.378 -1.379 1.00 0.00 N ATOM 334 CA ARG A 35 -12.226 3.027 -2.663 1.00 0.00 C ATOM 335 C ARG A 35 -12.761 4.462 -2.684 1.00 0.00 C ATOM 336 O ARG A 35 -13.566 4.827 -3.545 1.00 0.00 O ATOM 337 CB ARG A 35 -12.815 2.213 -3.829 1.00 0.00 C ATOM 338 CG ARG A 35 -14.321 2.001 -3.745 1.00 0.00 C ATOM 339 CD ARG A 35 -14.980 2.140 -5.110 1.00 0.00 C ATOM 340 NE ARG A 35 -14.596 1.059 -6.020 1.00 0.00 N ATOM 341 CZ ARG A 35 -15.103 -0.178 -5.974 1.00 0.00 C ATOM 342 NH1 ARG A 35 -16.024 -0.499 -5.066 1.00 0.00 N ATOM 343 NH2 ARG A 35 -14.688 -1.098 -6.840 1.00 0.00 N ATOM 0 H ARG A 35 -13.337 1.779 -1.385 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.144 3.067 -2.785 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.583 2.720 -4.765 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.324 1.240 -3.863 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.528 1.011 -3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.754 2.726 -3.055 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -16.063 2.145 -4.990 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -14.704 3.098 -5.549 1.00 0.00 H new ATOM 0 HE ARG A 35 -13.897 1.262 -6.735 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.348 0.201 -4.399 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -16.405 -1.445 -5.038 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.984 -0.860 -7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.074 -2.042 -6.806 1.00 0.00 H new ATOM 357 N HIS A 36 -12.302 5.273 -1.729 1.00 0.00 N ATOM 358 CA HIS A 36 -12.724 6.670 -1.630 1.00 0.00 C ATOM 359 C HIS A 36 -11.636 7.542 -0.979 1.00 0.00 C ATOM 360 O HIS A 36 -11.935 8.602 -0.422 1.00 0.00 O ATOM 361 CB HIS A 36 -14.029 6.771 -0.828 1.00 0.00 C ATOM 362 CG HIS A 36 -15.242 7.024 -1.673 1.00 0.00 C ATOM 363 ND1 HIS A 36 -16.160 6.042 -1.988 1.00 0.00 N ATOM 364 CD2 HIS A 36 -15.690 8.157 -2.265 1.00 0.00 C ATOM 365 CE1 HIS A 36 -17.120 6.562 -2.733 1.00 0.00 C ATOM 366 NE2 HIS A 36 -16.858 7.842 -2.916 1.00 0.00 N ATOM 0 H HIS A 36 -11.636 4.985 -1.012 1.00 0.00 H new ATOM 0 HA HIS A 36 -12.891 7.042 -2.641 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -14.174 5.846 -0.269 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -13.934 7.574 -0.097 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -15.217 9.127 -2.231 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -17.974 6.030 -3.125 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -17.430 8.493 -3.454 1.00 0.00 H new ATOM 375 N THR A 37 -10.375 7.097 -1.052 1.00 0.00 N ATOM 376 CA THR A 37 -9.257 7.844 -0.470 1.00 0.00 C ATOM 377 C THR A 37 -7.925 7.371 -1.056 1.00 0.00 C ATOM 378 O THR A 37 -7.779 6.201 -1.413 1.00 0.00 O ATOM 379 CB THR A 37 -9.227 7.693 1.063 1.00 0.00 C ATOM 380 OG1 THR A 37 -10.325 6.923 1.535 1.00 0.00 O ATOM 381 CG2 THR A 37 -9.249 9.024 1.787 1.00 0.00 C ATOM 0 H THR A 37 -10.106 6.225 -1.508 1.00 0.00 H new ATOM 0 HA THR A 37 -9.403 8.896 -0.716 1.00 0.00 H new ATOM 0 HB THR A 37 -8.287 7.186 1.279 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.275 6.845 2.511 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.226 8.853 2.863 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.379 9.612 1.494 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.158 9.566 1.525 1.00 0.00 H new ATOM 389 N PRO A 38 -6.928 8.278 -1.161 1.00 0.00 N ATOM 390 CA PRO A 38 -5.600 7.947 -1.704 1.00 0.00 C ATOM 391 C PRO A 38 -4.954 6.758 -0.992 1.00 0.00 C ATOM 392 O PRO A 38 -5.342 6.407 0.124 1.00 0.00 O ATOM 393 CB PRO A 38 -4.784 9.222 -1.456 1.00 0.00 C ATOM 394 CG PRO A 38 -5.794 10.311 -1.385 1.00 0.00 C ATOM 395 CD PRO A 38 -7.013 9.697 -0.756 1.00 0.00 C ATOM 0 HA PRO A 38 -5.655 7.654 -2.752 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.212 9.152 -0.531 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.069 9.397 -2.260 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.426 11.147 -0.791 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -6.020 10.700 -2.378 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.004 9.807 0.328 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.930 10.164 -1.116 1.00 0.00 H new ATOM 403 N LEU A 39 -3.960 6.147 -1.641 1.00 0.00 N ATOM 404 CA LEU A 39 -3.256 4.997 -1.065 1.00 0.00 C ATOM 405 C LEU A 39 -2.554 5.357 0.251 1.00 0.00 C ATOM 406 O LEU A 39 -2.194 4.467 1.024 1.00 0.00 O ATOM 407 CB LEU A 39 -2.242 4.434 -2.063 1.00 0.00 C ATOM 408 CG LEU A 39 -2.789 3.354 -3.001 1.00 0.00 C ATOM 409 CD1 LEU A 39 -1.838 3.130 -4.167 1.00 0.00 C ATOM 410 CD2 LEU A 39 -3.026 2.055 -2.240 1.00 0.00 C ATOM 0 H LEU A 39 -3.625 6.428 -2.563 1.00 0.00 H new ATOM 0 HA LEU A 39 -4.005 4.236 -0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.854 5.255 -2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.400 4.020 -1.508 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.745 3.694 -3.400 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.242 2.359 -4.823 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.722 4.059 -4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.867 2.811 -3.788 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.415 1.299 -2.923 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.086 1.708 -1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.747 2.228 -1.441 1.00 0.00 H new ATOM 422 N SER A 40 -2.364 6.657 0.505 1.00 0.00 N ATOM 423 CA SER A 40 -1.715 7.119 1.732 1.00 0.00 C ATOM 424 C SER A 40 -2.376 6.507 2.968 1.00 0.00 C ATOM 425 O SER A 40 -1.696 6.166 3.935 1.00 0.00 O ATOM 426 CB SER A 40 -1.764 8.646 1.818 1.00 0.00 C ATOM 427 OG SER A 40 -0.573 9.163 2.385 1.00 0.00 O ATOM 0 H SER A 40 -2.652 7.406 -0.125 1.00 0.00 H new ATOM 0 HA SER A 40 -0.674 6.796 1.703 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.908 9.065 0.822 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.620 8.952 2.420 1.00 0.00 H new ATOM 0 HG SER A 40 -0.628 10.141 2.427 1.00 0.00 H new ATOM 433 N LYS A 41 -3.703 6.364 2.928 1.00 0.00 N ATOM 434 CA LYS A 41 -4.448 5.782 4.046 1.00 0.00 C ATOM 435 C LYS A 41 -3.951 4.369 4.356 1.00 0.00 C ATOM 436 O LYS A 41 -3.773 4.008 5.520 1.00 0.00 O ATOM 437 CB LYS A 41 -5.949 5.753 3.739 1.00 0.00 C ATOM 438 CG LYS A 41 -6.755 6.765 4.539 1.00 0.00 C ATOM 439 CD LYS A 41 -7.720 6.081 5.496 1.00 0.00 C ATOM 440 CE LYS A 41 -6.996 5.495 6.702 1.00 0.00 C ATOM 441 NZ LYS A 41 -6.796 6.502 7.784 1.00 0.00 N ATOM 0 H LYS A 41 -4.282 6.642 2.136 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.280 6.409 4.922 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.097 5.942 2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.333 4.753 3.942 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.078 7.407 5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.312 7.408 3.858 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.468 6.799 5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.253 5.288 4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.568 4.653 7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.028 5.105 6.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.300 6.059 8.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.228 7.294 7.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.720 6.856 8.104 1.00 0.00 H new ATOM 455 N LEU A 42 -3.719 3.578 3.307 1.00 0.00 N ATOM 456 CA LEU A 42 -3.234 2.210 3.468 1.00 0.00 C ATOM 457 C LEU A 42 -1.765 2.199 3.893 1.00 0.00 C ATOM 458 O LEU A 42 -1.389 1.490 4.825 1.00 0.00 O ATOM 459 CB LEU A 42 -3.408 1.424 2.165 1.00 0.00 C ATOM 460 CG LEU A 42 -3.098 -0.075 2.263 1.00 0.00 C ATOM 461 CD1 LEU A 42 -4.364 -0.898 2.073 1.00 0.00 C ATOM 462 CD2 LEU A 42 -2.041 -0.472 1.241 1.00 0.00 C ATOM 0 H LEU A 42 -3.860 3.863 2.338 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.824 1.733 4.251 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.435 1.545 1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.763 1.864 1.405 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.704 -0.279 3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.123 -1.958 2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.087 -0.636 2.845 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.790 -0.689 1.091 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.835 -1.539 1.326 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.405 -0.252 0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.126 0.090 1.427 1.00 0.00 H new ATOM 474 N MET A 43 -0.939 2.991 3.203 1.00 0.00 N ATOM 475 CA MET A 43 0.490 3.067 3.513 1.00 0.00 C ATOM 476 C MET A 43 0.721 3.534 4.949 1.00 0.00 C ATOM 477 O MET A 43 1.547 2.966 5.663 1.00 0.00 O ATOM 478 CB MET A 43 1.209 4.008 2.541 1.00 0.00 C ATOM 479 CG MET A 43 2.715 3.794 2.487 1.00 0.00 C ATOM 480 SD MET A 43 3.607 4.791 3.697 1.00 0.00 S ATOM 481 CE MET A 43 3.473 6.415 2.956 1.00 0.00 C ATOM 0 H MET A 43 -1.235 3.586 2.429 1.00 0.00 H new ATOM 0 HA MET A 43 0.901 2.063 3.404 1.00 0.00 H new ATOM 0 HB2 MET A 43 0.795 3.871 1.542 1.00 0.00 H new ATOM 0 HB3 MET A 43 1.007 5.039 2.831 1.00 0.00 H new ATOM 0 HG2 MET A 43 2.934 2.740 2.659 1.00 0.00 H new ATOM 0 HG3 MET A 43 3.076 4.035 1.487 1.00 0.00 H new ATOM 0 HE1 MET A 43 3.750 7.173 3.689 1.00 0.00 H new ATOM 0 HE2 MET A 43 4.141 6.479 2.097 1.00 0.00 H new ATOM 0 HE3 MET A 43 2.446 6.583 2.631 1.00 0.00 H new ATOM 491 N LYS A 44 -0.015 4.565 5.368 1.00 0.00 N ATOM 492 CA LYS A 44 0.113 5.098 6.723 1.00 0.00 C ATOM 493 C LYS A 44 -0.201 4.020 7.761 1.00 0.00 C ATOM 494 O LYS A 44 0.572 3.809 8.696 1.00 0.00 O ATOM 495 CB LYS A 44 -0.816 6.301 6.920 1.00 0.00 C ATOM 496 CG LYS A 44 -0.204 7.623 6.481 1.00 0.00 C ATOM 497 CD LYS A 44 -1.098 8.801 6.833 1.00 0.00 C ATOM 498 CE LYS A 44 -0.478 10.116 6.386 1.00 0.00 C ATOM 499 NZ LYS A 44 -0.909 11.260 7.238 1.00 0.00 N ATOM 0 H LYS A 44 -0.704 5.046 4.789 1.00 0.00 H new ATOM 0 HA LYS A 44 1.144 5.424 6.860 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.737 6.133 6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.090 6.369 7.973 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.769 7.749 6.957 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.033 7.605 5.405 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.072 8.676 6.360 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.267 8.823 7.910 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.608 10.032 6.416 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.754 10.312 5.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.462 12.135 6.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.943 11.358 7.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.623 11.087 8.223 1.00 0.00 H new ATOM 513 N ALA A 45 -1.333 3.337 7.585 1.00 0.00 N ATOM 514 CA ALA A 45 -1.745 2.276 8.505 1.00 0.00 C ATOM 515 C ALA A 45 -0.790 1.080 8.446 1.00 0.00 C ATOM 516 O ALA A 45 -0.547 0.422 9.459 1.00 0.00 O ATOM 517 CB ALA A 45 -3.168 1.828 8.197 1.00 0.00 C ATOM 0 H ALA A 45 -1.981 3.500 6.814 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.711 2.683 9.516 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.459 1.039 8.890 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.847 2.674 8.305 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.218 1.450 7.176 1.00 0.00 H new ATOM 523 N TYR A 46 -0.259 0.802 7.255 1.00 0.00 N ATOM 524 CA TYR A 46 0.662 -0.319 7.061 1.00 0.00 C ATOM 525 C TYR A 46 2.032 -0.033 7.680 1.00 0.00 C ATOM 526 O TYR A 46 2.537 -0.828 8.476 1.00 0.00 O ATOM 527 CB TYR A 46 0.813 -0.626 5.567 1.00 0.00 C ATOM 528 CG TYR A 46 1.730 -1.794 5.267 1.00 0.00 C ATOM 529 CD1 TYR A 46 1.423 -3.078 5.704 1.00 0.00 C ATOM 530 CD2 TYR A 46 2.901 -1.611 4.541 1.00 0.00 C ATOM 531 CE1 TYR A 46 2.258 -4.144 5.428 1.00 0.00 C ATOM 532 CE2 TYR A 46 3.740 -2.672 4.259 1.00 0.00 C ATOM 533 CZ TYR A 46 3.414 -3.936 4.705 1.00 0.00 C ATOM 534 OH TYR A 46 4.247 -4.996 4.425 1.00 0.00 O ATOM 0 H TYR A 46 -0.451 1.338 6.409 1.00 0.00 H new ATOM 0 HA TYR A 46 0.241 -1.188 7.567 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -0.172 -0.834 5.148 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.194 0.261 5.061 1.00 0.00 H new ATOM 0 HD1 TYR A 46 0.517 -3.245 6.268 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.160 -0.622 4.191 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.007 -5.135 5.777 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.646 -2.513 3.693 1.00 0.00 H new ATOM 0 HH TYR A 46 5.016 -4.680 3.907 1.00 0.00 H new ATOM 544 N SER A 47 2.627 1.102 7.309 1.00 0.00 N ATOM 545 CA SER A 47 3.942 1.492 7.827 1.00 0.00 C ATOM 546 C SER A 47 3.914 1.639 9.347 1.00 0.00 C ATOM 547 O SER A 47 4.824 1.175 10.036 1.00 0.00 O ATOM 548 CB SER A 47 4.408 2.802 7.182 1.00 0.00 C ATOM 549 OG SER A 47 5.170 2.551 6.013 1.00 0.00 O ATOM 0 H SER A 47 2.220 1.768 6.652 1.00 0.00 H new ATOM 0 HA SER A 47 4.648 0.701 7.572 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.543 3.416 6.931 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.006 3.370 7.895 1.00 0.00 H new ATOM 0 HG SER A 47 4.839 3.111 5.280 1.00 0.00 H new ATOM 555 N GLU A 48 2.863 2.278 9.866 1.00 0.00 N ATOM 556 CA GLU A 48 2.716 2.474 11.306 1.00 0.00 C ATOM 557 C GLU A 48 2.636 1.131 12.032 1.00 0.00 C ATOM 558 O GLU A 48 3.255 0.945 13.081 1.00 0.00 O ATOM 559 CB GLU A 48 1.466 3.307 11.606 1.00 0.00 C ATOM 560 CG GLU A 48 1.525 4.042 12.936 1.00 0.00 C ATOM 561 CD GLU A 48 1.850 5.514 12.774 1.00 0.00 C ATOM 562 OE1 GLU A 48 0.961 6.274 12.333 1.00 0.00 O ATOM 563 OE2 GLU A 48 2.993 5.908 13.086 1.00 0.00 O ATOM 0 H GLU A 48 2.103 2.668 9.309 1.00 0.00 H new ATOM 0 HA GLU A 48 3.594 3.010 11.666 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.324 4.033 10.806 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.594 2.652 11.601 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.568 3.939 13.447 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.277 3.575 13.572 1.00 0.00 H new ATOM 570 N ARG A 49 1.872 0.196 11.463 1.00 0.00 N ATOM 571 CA ARG A 49 1.711 -1.134 12.050 1.00 0.00 C ATOM 572 C ARG A 49 3.046 -1.879 12.122 1.00 0.00 C ATOM 573 O ARG A 49 3.336 -2.546 13.115 1.00 0.00 O ATOM 574 CB ARG A 49 0.703 -1.954 11.239 1.00 0.00 C ATOM 575 CG ARG A 49 -0.067 -2.972 12.066 1.00 0.00 C ATOM 576 CD ARG A 49 0.151 -4.388 11.555 1.00 0.00 C ATOM 577 NE ARG A 49 0.536 -5.306 12.628 1.00 0.00 N ATOM 578 CZ ARG A 49 0.425 -6.635 12.554 1.00 0.00 C ATOM 579 NH1 ARG A 49 -0.050 -7.216 11.455 1.00 0.00 N ATOM 580 NH2 ARG A 49 0.795 -7.386 13.585 1.00 0.00 N ATOM 0 H ARG A 49 1.355 0.337 10.595 1.00 0.00 H new ATOM 0 HA ARG A 49 1.338 -1.004 13.066 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -0.005 -1.275 10.764 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.231 -2.474 10.440 1.00 0.00 H new ATOM 0 HG2 ARG A 49 0.247 -2.908 13.108 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.130 -2.734 12.039 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.763 -4.747 11.081 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.926 -4.381 10.788 1.00 0.00 H new ATOM 0 HE ARG A 49 0.913 -4.905 13.487 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.334 -6.646 10.658 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -0.130 -8.232 11.409 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.162 -6.948 14.429 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.712 -8.401 13.532 1.00 0.00 H new ATOM 594 N GLN A 50 3.852 -1.767 11.065 1.00 0.00 N ATOM 595 CA GLN A 50 5.151 -2.438 11.016 1.00 0.00 C ATOM 596 C GLN A 50 6.197 -1.680 11.833 1.00 0.00 C ATOM 597 O GLN A 50 6.607 -2.132 12.903 1.00 0.00 O ATOM 598 CB GLN A 50 5.627 -2.580 9.564 1.00 0.00 C ATOM 599 CG GLN A 50 4.845 -3.605 8.758 1.00 0.00 C ATOM 600 CD GLN A 50 5.482 -4.981 8.795 1.00 0.00 C ATOM 601 OE1 GLN A 50 6.118 -5.409 7.832 1.00 0.00 O ATOM 602 NE2 GLN A 50 5.316 -5.681 9.911 1.00 0.00 N ATOM 0 H GLN A 50 3.629 -1.220 10.234 1.00 0.00 H new ATOM 0 HA GLN A 50 5.028 -3.430 11.451 1.00 0.00 H new ATOM 0 HB2 GLN A 50 5.553 -1.611 9.071 1.00 0.00 H new ATOM 0 HB3 GLN A 50 6.681 -2.858 9.563 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.828 -3.668 9.146 1.00 0.00 H new ATOM 0 HG3 GLN A 50 4.772 -3.270 7.723 1.00 0.00 H new ATOM 0 HE21 GLN A 50 4.781 -5.287 10.685 1.00 0.00 H new ATOM 0 HE22 GLN A 50 5.723 -6.612 9.994 1.00 0.00 H new ATOM 611 N GLY A 51 6.625 -0.528 11.318 1.00 0.00 N ATOM 612 CA GLY A 51 7.619 0.277 12.004 1.00 0.00 C ATOM 613 C GLY A 51 8.390 1.169 11.050 1.00 0.00 C ATOM 614 O GLY A 51 9.617 1.256 11.124 1.00 0.00 O ATOM 0 H GLY A 51 6.298 -0.138 10.434 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.128 0.892 12.758 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.315 -0.377 12.530 1.00 0.00 H new ATOM 618 N LEU A 52 7.664 1.832 10.151 1.00 0.00 N ATOM 619 CA LEU A 52 8.273 2.723 9.173 1.00 0.00 C ATOM 620 C LEU A 52 7.608 4.100 9.215 1.00 0.00 C ATOM 621 O LEU A 52 6.895 4.426 10.167 1.00 0.00 O ATOM 622 CB LEU A 52 8.168 2.121 7.764 1.00 0.00 C ATOM 623 CG LEU A 52 8.468 0.622 7.665 1.00 0.00 C ATOM 624 CD1 LEU A 52 7.957 0.062 6.346 1.00 0.00 C ATOM 625 CD2 LEU A 52 9.962 0.363 7.815 1.00 0.00 C ATOM 0 H LEU A 52 6.648 1.766 10.082 1.00 0.00 H new ATOM 0 HA LEU A 52 9.327 2.842 9.423 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.161 2.298 7.386 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.854 2.656 7.107 1.00 0.00 H new ATOM 0 HG LEU A 52 7.950 0.113 8.478 1.00 0.00 H new ATOM 0 HD11 LEU A 52 8.179 -1.004 6.293 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.879 0.212 6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.446 0.576 5.519 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.155 -0.707 7.742 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.503 0.884 7.025 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.299 0.727 8.786 1.00 0.00 H new ATOM 637 N SER A 53 7.848 4.903 8.180 1.00 0.00 N ATOM 638 CA SER A 53 7.278 6.248 8.095 1.00 0.00 C ATOM 639 C SER A 53 6.913 6.597 6.654 1.00 0.00 C ATOM 640 O SER A 53 7.178 5.825 5.734 1.00 0.00 O ATOM 641 CB SER A 53 8.270 7.281 8.640 1.00 0.00 C ATOM 642 OG SER A 53 8.711 6.937 9.943 1.00 0.00 O ATOM 0 H SER A 53 8.435 4.645 7.386 1.00 0.00 H new ATOM 0 HA SER A 53 6.370 6.267 8.698 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.128 7.353 7.971 1.00 0.00 H new ATOM 0 HB3 SER A 53 7.799 8.264 8.661 1.00 0.00 H new ATOM 0 HG SER A 53 9.344 7.613 10.263 1.00 0.00 H new ATOM 648 N MET A 54 6.315 7.775 6.464 1.00 0.00 N ATOM 649 CA MET A 54 5.927 8.233 5.130 1.00 0.00 C ATOM 650 C MET A 54 7.021 9.104 4.501 1.00 0.00 C ATOM 651 O MET A 54 6.733 9.975 3.676 1.00 0.00 O ATOM 652 CB MET A 54 4.603 9.008 5.191 1.00 0.00 C ATOM 653 CG MET A 54 4.669 10.293 6.006 1.00 0.00 C ATOM 654 SD MET A 54 3.046 11.046 6.235 1.00 0.00 S ATOM 655 CE MET A 54 3.496 12.735 6.629 1.00 0.00 C ATOM 0 H MET A 54 6.090 8.427 7.215 1.00 0.00 H new ATOM 0 HA MET A 54 5.792 7.352 4.502 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.290 9.251 4.176 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.835 8.361 5.615 1.00 0.00 H new ATOM 0 HG2 MET A 54 5.108 10.080 6.980 1.00 0.00 H new ATOM 0 HG3 MET A 54 5.329 11.003 5.507 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.593 13.322 6.797 1.00 0.00 H new ATOM 0 HE2 MET A 54 4.110 12.747 7.530 1.00 0.00 H new ATOM 0 HE3 MET A 54 4.059 13.164 5.800 1.00 0.00 H new ATOM 665 N ARG A 55 8.275 8.865 4.891 1.00 0.00 N ATOM 666 CA ARG A 55 9.405 9.630 4.363 1.00 0.00 C ATOM 667 C ARG A 55 10.402 8.740 3.611 1.00 0.00 C ATOM 668 O ARG A 55 11.371 9.242 3.037 1.00 0.00 O ATOM 669 CB ARG A 55 10.119 10.366 5.501 1.00 0.00 C ATOM 670 CG ARG A 55 10.685 9.444 6.574 1.00 0.00 C ATOM 671 CD ARG A 55 10.818 10.159 7.911 1.00 0.00 C ATOM 672 NE ARG A 55 11.731 11.301 7.839 1.00 0.00 N ATOM 673 CZ ARG A 55 11.752 12.297 8.728 1.00 0.00 C ATOM 674 NH1 ARG A 55 10.924 12.289 9.768 1.00 0.00 N ATOM 675 NH2 ARG A 55 12.608 13.303 8.579 1.00 0.00 N ATOM 0 H ARG A 55 8.533 8.149 5.570 1.00 0.00 H new ATOM 0 HA ARG A 55 9.006 10.353 3.651 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.931 10.961 5.083 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.420 11.062 5.965 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.036 8.575 6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.661 9.074 6.259 1.00 0.00 H new ATOM 0 HD2 ARG A 55 9.836 10.501 8.237 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.177 9.456 8.663 1.00 0.00 H new ATOM 0 HE ARG A 55 12.391 11.338 7.062 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.267 11.519 9.891 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.946 13.053 10.443 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.249 13.314 7.785 1.00 0.00 H new ATOM 0 HH22 ARG A 55 12.624 14.064 9.258 1.00 0.00 H new ATOM 689 N GLN A 56 10.162 7.426 3.602 1.00 0.00 N ATOM 690 CA GLN A 56 11.040 6.500 2.908 1.00 0.00 C ATOM 691 C GLN A 56 10.314 5.184 2.642 1.00 0.00 C ATOM 692 O GLN A 56 10.527 4.186 3.334 1.00 0.00 O ATOM 693 CB GLN A 56 12.306 6.257 3.736 1.00 0.00 C ATOM 694 CG GLN A 56 13.475 5.722 2.926 1.00 0.00 C ATOM 695 CD GLN A 56 13.715 4.240 3.146 1.00 0.00 C ATOM 696 OE1 GLN A 56 13.722 3.454 2.198 1.00 0.00 O ATOM 697 NE2 GLN A 56 13.914 3.848 4.401 1.00 0.00 N ATOM 0 H GLN A 56 9.368 6.987 4.068 1.00 0.00 H new ATOM 0 HA GLN A 56 11.328 6.935 1.951 1.00 0.00 H new ATOM 0 HB2 GLN A 56 12.603 7.192 4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.077 5.552 4.535 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.290 5.902 1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 56 14.377 6.274 3.190 1.00 0.00 H new ATOM 0 HE21 GLN A 56 13.900 4.532 5.157 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.081 2.863 4.607 1.00 0.00 H new ATOM 706 N ILE A 57 9.461 5.203 1.622 1.00 0.00 N ATOM 707 CA ILE A 57 8.684 4.025 1.228 1.00 0.00 C ATOM 708 C ILE A 57 8.501 3.974 -0.290 1.00 0.00 C ATOM 709 O ILE A 57 8.589 4.999 -0.972 1.00 0.00 O ATOM 710 CB ILE A 57 7.284 4.011 1.892 1.00 0.00 C ATOM 711 CG1 ILE A 57 7.382 4.314 3.391 1.00 0.00 C ATOM 712 CG2 ILE A 57 6.588 2.675 1.668 1.00 0.00 C ATOM 713 CD1 ILE A 57 7.992 3.191 4.208 1.00 0.00 C ATOM 0 H ILE A 57 9.287 6.027 1.047 1.00 0.00 H new ATOM 0 HA ILE A 57 9.247 3.155 1.565 1.00 0.00 H new ATOM 0 HB ILE A 57 6.688 4.794 1.422 1.00 0.00 H new ATOM 0 HG12 ILE A 57 7.977 5.216 3.531 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.384 4.528 3.774 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.608 2.691 2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.469 2.501 0.598 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.188 1.875 2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 57 8.027 3.482 5.258 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.385 2.292 4.101 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.003 2.991 3.854 1.00 0.00 H new ATOM 725 N ARG A 58 8.233 2.777 -0.811 1.00 0.00 N ATOM 726 CA ARG A 58 8.024 2.586 -2.243 1.00 0.00 C ATOM 727 C ARG A 58 6.907 1.577 -2.500 1.00 0.00 C ATOM 728 O ARG A 58 6.981 0.431 -2.055 1.00 0.00 O ATOM 729 CB ARG A 58 9.315 2.116 -2.917 1.00 0.00 C ATOM 730 CG ARG A 58 9.340 2.354 -4.419 1.00 0.00 C ATOM 731 CD ARG A 58 9.933 3.713 -4.760 1.00 0.00 C ATOM 732 NE ARG A 58 9.636 4.116 -6.138 1.00 0.00 N ATOM 733 CZ ARG A 58 10.312 5.053 -6.809 1.00 0.00 C ATOM 734 NH1 ARG A 58 11.326 5.699 -6.238 1.00 0.00 N ATOM 735 NH2 ARG A 58 9.971 5.350 -8.059 1.00 0.00 N ATOM 0 H ARG A 58 8.156 1.923 -0.259 1.00 0.00 H new ATOM 0 HA ARG A 58 7.731 3.545 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.161 2.631 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.449 1.052 -2.724 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.923 1.570 -4.903 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.327 2.288 -4.815 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.541 4.462 -4.072 1.00 0.00 H new ATOM 0 HD3 ARG A 58 11.013 3.683 -4.617 1.00 0.00 H new ATOM 0 HE ARG A 58 8.864 3.651 -6.615 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.594 5.481 -5.278 1.00 0.00 H new ATOM 0 HH12 ARG A 58 11.835 6.412 -6.760 1.00 0.00 H new ATOM 0 HH21 ARG A 58 9.194 4.863 -8.505 1.00 0.00 H new ATOM 0 HH22 ARG A 58 10.486 6.065 -8.572 1.00 0.00 H new ATOM 749 N PHE A 59 5.875 2.011 -3.225 1.00 0.00 N ATOM 750 CA PHE A 59 4.743 1.147 -3.549 1.00 0.00 C ATOM 751 C PHE A 59 4.716 0.839 -5.044 1.00 0.00 C ATOM 752 O PHE A 59 4.766 1.749 -5.874 1.00 0.00 O ATOM 753 CB PHE A 59 3.426 1.808 -3.121 1.00 0.00 C ATOM 754 CG PHE A 59 2.991 1.449 -1.723 1.00 0.00 C ATOM 755 CD1 PHE A 59 3.837 1.646 -0.642 1.00 0.00 C ATOM 756 CD2 PHE A 59 1.732 0.913 -1.492 1.00 0.00 C ATOM 757 CE1 PHE A 59 3.437 1.316 0.639 1.00 0.00 C ATOM 758 CE2 PHE A 59 1.328 0.583 -0.213 1.00 0.00 C ATOM 759 CZ PHE A 59 2.181 0.784 0.854 1.00 0.00 C ATOM 0 H PHE A 59 5.801 2.957 -3.599 1.00 0.00 H new ATOM 0 HA PHE A 59 4.858 0.211 -3.003 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.534 2.890 -3.191 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.642 1.520 -3.821 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.820 2.062 -0.803 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.060 0.752 -2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.106 1.474 1.472 1.00 0.00 H new ATOM 0 HE2 PHE A 59 0.345 0.168 -0.048 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.867 0.526 1.854 1.00 0.00 H new ATOM 769 N ARG A 60 4.650 -0.449 -5.382 1.00 0.00 N ATOM 770 CA ARG A 60 4.628 -0.873 -6.780 1.00 0.00 C ATOM 771 C ARG A 60 3.451 -1.804 -7.062 1.00 0.00 C ATOM 772 O ARG A 60 3.487 -2.986 -6.715 1.00 0.00 O ATOM 773 CB ARG A 60 5.941 -1.575 -7.143 1.00 0.00 C ATOM 774 CG ARG A 60 7.145 -0.648 -7.168 1.00 0.00 C ATOM 775 CD ARG A 60 7.723 -0.530 -8.568 1.00 0.00 C ATOM 776 NE ARG A 60 9.117 -0.087 -8.555 1.00 0.00 N ATOM 777 CZ ARG A 60 9.955 -0.224 -9.585 1.00 0.00 C ATOM 778 NH1 ARG A 60 9.543 -0.777 -10.724 1.00 0.00 N ATOM 779 NH2 ARG A 60 11.210 0.199 -9.477 1.00 0.00 N ATOM 0 H ARG A 60 4.611 -1.214 -4.708 1.00 0.00 H new ATOM 0 HA ARG A 60 4.512 0.020 -7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 60 6.125 -2.375 -6.426 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.834 -2.043 -8.122 1.00 0.00 H new ATOM 0 HG2 ARG A 60 6.854 0.339 -6.808 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.909 -1.023 -6.487 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.655 -1.495 -9.070 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.125 0.173 -9.148 1.00 0.00 H new ATOM 0 HE ARG A 60 9.471 0.354 -7.706 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.580 -1.100 -10.815 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.191 -0.877 -11.506 1.00 0.00 H new ATOM 0 HH21 ARG A 60 11.531 0.627 -8.609 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.852 0.096 -10.262 1.00 0.00 H new ATOM 793 N PHE A 61 2.413 -1.265 -7.702 1.00 0.00 N ATOM 794 CA PHE A 61 1.231 -2.051 -8.044 1.00 0.00 C ATOM 795 C PHE A 61 1.488 -2.855 -9.317 1.00 0.00 C ATOM 796 O PHE A 61 1.445 -2.314 -10.424 1.00 0.00 O ATOM 797 CB PHE A 61 0.011 -1.139 -8.224 1.00 0.00 C ATOM 798 CG PHE A 61 -1.256 -1.876 -8.568 1.00 0.00 C ATOM 799 CD1 PHE A 61 -1.588 -2.135 -9.890 1.00 0.00 C ATOM 800 CD2 PHE A 61 -2.115 -2.309 -7.570 1.00 0.00 C ATOM 801 CE1 PHE A 61 -2.750 -2.810 -10.207 1.00 0.00 C ATOM 802 CE2 PHE A 61 -3.278 -2.985 -7.882 1.00 0.00 C ATOM 803 CZ PHE A 61 -3.596 -3.235 -9.202 1.00 0.00 C ATOM 0 H PHE A 61 2.368 -0.288 -7.993 1.00 0.00 H new ATOM 0 HA PHE A 61 1.023 -2.742 -7.227 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -0.147 -0.574 -7.305 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.224 -0.415 -9.011 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.930 -1.805 -10.680 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -1.872 -2.115 -6.536 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.997 -3.005 -11.240 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -3.938 -3.318 -7.094 1.00 0.00 H new ATOM 0 HZ PHE A 61 -4.506 -3.763 -9.448 1.00 0.00 H new ATOM 813 N ASP A 62 1.775 -4.146 -9.144 1.00 0.00 N ATOM 814 CA ASP A 62 2.062 -5.039 -10.268 1.00 0.00 C ATOM 815 C ASP A 62 3.218 -4.501 -11.119 1.00 0.00 C ATOM 816 O ASP A 62 3.229 -4.658 -12.343 1.00 0.00 O ATOM 817 CB ASP A 62 0.811 -5.236 -11.132 1.00 0.00 C ATOM 818 CG ASP A 62 0.587 -6.692 -11.498 1.00 0.00 C ATOM 819 OD1 ASP A 62 1.462 -7.278 -12.170 1.00 0.00 O ATOM 820 OD2 ASP A 62 -0.463 -7.245 -11.110 1.00 0.00 O ATOM 0 H ASP A 62 1.815 -4.599 -8.231 1.00 0.00 H new ATOM 0 HA ASP A 62 2.361 -6.005 -9.861 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -0.061 -4.860 -10.596 1.00 0.00 H new ATOM 0 HB3 ASP A 62 0.905 -4.645 -12.043 1.00 0.00 H new ATOM 825 N GLY A 63 4.192 -3.866 -10.462 1.00 0.00 N ATOM 826 CA GLY A 63 5.338 -3.317 -11.169 1.00 0.00 C ATOM 827 C GLY A 63 5.273 -1.805 -11.330 1.00 0.00 C ATOM 828 O GLY A 63 6.295 -1.125 -11.229 1.00 0.00 O ATOM 0 H GLY A 63 4.205 -3.723 -9.452 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.249 -3.580 -10.631 1.00 0.00 H new ATOM 0 HA3 GLY A 63 5.405 -3.779 -12.154 1.00 0.00 H new ATOM 832 N GLN A 64 4.071 -1.280 -11.580 1.00 0.00 N ATOM 833 CA GLN A 64 3.877 0.159 -11.757 1.00 0.00 C ATOM 834 C GLN A 64 4.256 0.930 -10.487 1.00 0.00 C ATOM 835 O GLN A 64 3.572 0.831 -9.465 1.00 0.00 O ATOM 836 CB GLN A 64 2.423 0.453 -12.134 1.00 0.00 C ATOM 837 CG GLN A 64 2.273 1.519 -13.207 1.00 0.00 C ATOM 838 CD GLN A 64 1.175 2.512 -12.884 1.00 0.00 C ATOM 839 OE1 GLN A 64 1.444 3.639 -12.469 1.00 0.00 O ATOM 840 NE2 GLN A 64 -0.073 2.097 -13.071 1.00 0.00 N ATOM 0 H GLN A 64 3.217 -1.832 -11.664 1.00 0.00 H new ATOM 0 HA GLN A 64 4.531 0.490 -12.563 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.954 -0.468 -12.481 1.00 0.00 H new ATOM 0 HB3 GLN A 64 1.883 0.770 -11.242 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.218 2.050 -13.322 1.00 0.00 H new ATOM 0 HG3 GLN A 64 2.058 1.041 -14.163 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -0.250 1.154 -13.417 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.854 2.721 -12.869 1.00 0.00 H new ATOM 849 N PRO A 65 5.363 1.703 -10.532 1.00 0.00 N ATOM 850 CA PRO A 65 5.844 2.485 -9.382 1.00 0.00 C ATOM 851 C PRO A 65 4.949 3.684 -9.065 1.00 0.00 C ATOM 852 O PRO A 65 4.627 4.481 -9.950 1.00 0.00 O ATOM 853 CB PRO A 65 7.238 2.968 -9.818 1.00 0.00 C ATOM 854 CG PRO A 65 7.563 2.201 -11.058 1.00 0.00 C ATOM 855 CD PRO A 65 6.246 1.870 -11.695 1.00 0.00 C ATOM 0 HA PRO A 65 5.850 1.884 -8.473 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.238 4.041 -10.010 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.977 2.784 -9.039 1.00 0.00 H new ATOM 0 HG2 PRO A 65 8.185 2.792 -11.731 1.00 0.00 H new ATOM 0 HG3 PRO A 65 8.121 1.295 -10.822 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.902 2.667 -12.354 1.00 0.00 H new ATOM 0 HD3 PRO A 65 6.302 0.962 -12.295 1.00 0.00 H new ATOM 863 N ILE A 66 4.559 3.806 -7.794 1.00 0.00 N ATOM 864 CA ILE A 66 3.705 4.909 -7.348 1.00 0.00 C ATOM 865 C ILE A 66 4.051 5.345 -5.922 1.00 0.00 C ATOM 866 O ILE A 66 4.712 4.615 -5.179 1.00 0.00 O ATOM 867 CB ILE A 66 2.204 4.540 -7.412 1.00 0.00 C ATOM 868 CG1 ILE A 66 1.921 3.241 -6.647 1.00 0.00 C ATOM 869 CG2 ILE A 66 1.751 4.413 -8.859 1.00 0.00 C ATOM 870 CD1 ILE A 66 1.452 3.463 -5.224 1.00 0.00 C ATOM 0 H ILE A 66 4.821 3.154 -7.055 1.00 0.00 H new ATOM 0 HA ILE A 66 3.893 5.736 -8.033 1.00 0.00 H new ATOM 0 HB ILE A 66 1.639 5.341 -6.936 1.00 0.00 H new ATOM 0 HG12 ILE A 66 1.164 2.670 -7.185 1.00 0.00 H new ATOM 0 HG13 ILE A 66 2.826 2.634 -6.631 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.693 4.153 -8.888 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.906 5.362 -9.373 1.00 0.00 H new ATOM 0 HG23 ILE A 66 2.330 3.633 -9.354 1.00 0.00 H new ATOM 0 HD11 ILE A 66 1.272 2.500 -4.746 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.217 4.006 -4.669 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.529 4.043 -5.231 1.00 0.00 H new ATOM 882 N ASN A 67 3.593 6.541 -5.549 1.00 0.00 N ATOM 883 CA ASN A 67 3.842 7.085 -4.213 1.00 0.00 C ATOM 884 C ASN A 67 2.589 6.979 -3.339 1.00 0.00 C ATOM 885 O ASN A 67 1.535 6.535 -3.801 1.00 0.00 O ATOM 886 CB ASN A 67 4.292 8.549 -4.310 1.00 0.00 C ATOM 887 CG ASN A 67 5.800 8.700 -4.215 1.00 0.00 C ATOM 888 OD1 ASN A 67 6.542 8.144 -5.026 1.00 0.00 O ATOM 889 ND2 ASN A 67 6.264 9.454 -3.223 1.00 0.00 N ATOM 0 H ASN A 67 3.046 7.153 -6.155 1.00 0.00 H new ATOM 0 HA ASN A 67 4.636 6.499 -3.750 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.946 8.970 -5.254 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.821 9.124 -3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 67 7.269 9.589 -3.112 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.615 9.897 -2.573 1.00 0.00 H new ATOM 896 N GLU A 68 2.708 7.394 -2.074 1.00 0.00 N ATOM 897 CA GLU A 68 1.580 7.351 -1.136 1.00 0.00 C ATOM 898 C GLU A 68 0.447 8.293 -1.571 1.00 0.00 C ATOM 899 O GLU A 68 -0.687 8.157 -1.110 1.00 0.00 O ATOM 900 CB GLU A 68 2.043 7.709 0.285 1.00 0.00 C ATOM 901 CG GLU A 68 2.615 9.118 0.417 1.00 0.00 C ATOM 902 CD GLU A 68 4.135 9.155 0.444 1.00 0.00 C ATOM 903 OE1 GLU A 68 4.769 8.380 -0.307 1.00 0.00 O ATOM 904 OE2 GLU A 68 4.693 9.965 1.214 1.00 0.00 O ATOM 0 H GLU A 68 3.572 7.763 -1.676 1.00 0.00 H new ATOM 0 HA GLU A 68 1.193 6.332 -1.139 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.199 7.605 0.967 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.799 6.990 0.601 1.00 0.00 H new ATOM 0 HG2 GLU A 68 2.259 9.725 -0.415 1.00 0.00 H new ATOM 0 HG3 GLU A 68 2.232 9.573 1.330 1.00 0.00 H new ATOM 911 N THR A 69 0.757 9.247 -2.458 1.00 0.00 N ATOM 912 CA THR A 69 -0.240 10.204 -2.946 1.00 0.00 C ATOM 913 C THR A 69 -0.976 9.676 -4.187 1.00 0.00 C ATOM 914 O THR A 69 -1.358 10.453 -5.066 1.00 0.00 O ATOM 915 CB THR A 69 0.428 11.548 -3.267 1.00 0.00 C ATOM 916 OG1 THR A 69 1.604 11.359 -4.044 1.00 0.00 O ATOM 917 CG2 THR A 69 0.809 12.339 -2.031 1.00 0.00 C ATOM 0 H THR A 69 1.689 9.375 -2.851 1.00 0.00 H new ATOM 0 HA THR A 69 -0.976 10.344 -2.155 1.00 0.00 H new ATOM 0 HB THR A 69 -0.320 12.114 -3.823 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.011 12.229 -4.238 1.00 0.00 H new ATOM 0 HG21 THR A 69 1.276 13.278 -2.329 1.00 0.00 H new ATOM 0 HG22 THR A 69 -0.085 12.549 -1.444 1.00 0.00 H new ATOM 0 HG23 THR A 69 1.510 11.760 -1.430 1.00 0.00 H new ATOM 925 N ASP A 70 -1.181 8.358 -4.255 1.00 0.00 N ATOM 926 CA ASP A 70 -1.875 7.748 -5.388 1.00 0.00 C ATOM 927 C ASP A 70 -3.395 7.820 -5.214 1.00 0.00 C ATOM 928 O ASP A 70 -3.888 8.298 -4.192 1.00 0.00 O ATOM 929 CB ASP A 70 -1.436 6.291 -5.560 1.00 0.00 C ATOM 930 CG ASP A 70 -1.415 5.864 -7.015 1.00 0.00 C ATOM 931 OD1 ASP A 70 -0.537 6.344 -7.761 1.00 0.00 O ATOM 932 OD2 ASP A 70 -2.288 5.063 -7.411 1.00 0.00 O ATOM 0 H ASP A 70 -0.877 7.696 -3.541 1.00 0.00 H new ATOM 0 HA ASP A 70 -1.609 8.310 -6.283 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -0.443 6.160 -5.131 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.112 5.642 -5.003 1.00 0.00 H new ATOM 937 N THR A 71 -4.128 7.336 -6.222 1.00 0.00 N ATOM 938 CA THR A 71 -5.592 7.339 -6.196 1.00 0.00 C ATOM 939 C THR A 71 -6.172 6.510 -7.348 1.00 0.00 C ATOM 940 O THR A 71 -6.974 5.608 -7.112 1.00 0.00 O ATOM 941 CB THR A 71 -6.153 8.771 -6.247 1.00 0.00 C ATOM 942 OG1 THR A 71 -5.144 9.717 -6.569 1.00 0.00 O ATOM 943 CG2 THR A 71 -6.790 9.206 -4.942 1.00 0.00 C ATOM 0 H THR A 71 -3.727 6.935 -7.070 1.00 0.00 H new ATOM 0 HA THR A 71 -5.894 6.883 -5.253 1.00 0.00 H new ATOM 0 HB THR A 71 -6.916 8.745 -7.025 1.00 0.00 H new ATOM 0 HG1 THR A 71 -5.534 10.616 -6.595 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.166 10.224 -5.042 1.00 0.00 H new ATOM 0 HG22 THR A 71 -7.615 8.537 -4.699 1.00 0.00 H new ATOM 0 HG23 THR A 71 -6.047 9.171 -4.145 1.00 0.00 H new ATOM 951 N PRO A 72 -5.781 6.798 -8.615 1.00 0.00 N ATOM 952 CA PRO A 72 -6.283 6.058 -9.782 1.00 0.00 C ATOM 953 C PRO A 72 -6.228 4.543 -9.591 1.00 0.00 C ATOM 954 O PRO A 72 -7.252 3.868 -9.680 1.00 0.00 O ATOM 955 CB PRO A 72 -5.349 6.494 -10.908 1.00 0.00 C ATOM 956 CG PRO A 72 -4.906 7.860 -10.519 1.00 0.00 C ATOM 957 CD PRO A 72 -4.831 7.861 -9.014 1.00 0.00 C ATOM 0 HA PRO A 72 -7.334 6.273 -9.974 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -4.502 5.815 -11.006 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -5.863 6.502 -11.869 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.936 8.095 -10.958 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -5.608 8.614 -10.875 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.821 7.648 -8.663 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -5.115 8.828 -8.599 1.00 0.00 H new ATOM 965 N ALA A 73 -5.032 4.015 -9.315 1.00 0.00 N ATOM 966 CA ALA A 73 -4.860 2.579 -9.098 1.00 0.00 C ATOM 967 C ALA A 73 -5.687 2.111 -7.902 1.00 0.00 C ATOM 968 O ALA A 73 -6.321 1.055 -7.948 1.00 0.00 O ATOM 969 CB ALA A 73 -3.391 2.237 -8.892 1.00 0.00 C ATOM 0 H ALA A 73 -4.173 4.559 -9.237 1.00 0.00 H new ATOM 0 HA ALA A 73 -5.214 2.058 -9.988 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -3.286 1.164 -8.732 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -2.822 2.530 -9.774 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -3.011 2.772 -8.021 1.00 0.00 H new ATOM 975 N GLN A 74 -5.678 2.916 -6.836 1.00 0.00 N ATOM 976 CA GLN A 74 -6.430 2.607 -5.622 1.00 0.00 C ATOM 977 C GLN A 74 -7.919 2.430 -5.932 1.00 0.00 C ATOM 978 O GLN A 74 -8.563 1.520 -5.409 1.00 0.00 O ATOM 979 CB GLN A 74 -6.228 3.713 -4.581 1.00 0.00 C ATOM 980 CG GLN A 74 -6.539 3.276 -3.157 1.00 0.00 C ATOM 981 CD GLN A 74 -8.023 3.318 -2.830 1.00 0.00 C ATOM 982 OE1 GLN A 74 -8.756 4.183 -3.312 1.00 0.00 O ATOM 983 NE2 GLN A 74 -8.473 2.379 -2.003 1.00 0.00 N ATOM 0 H GLN A 74 -5.155 3.790 -6.792 1.00 0.00 H new ATOM 0 HA GLN A 74 -6.056 1.668 -5.215 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -5.196 4.060 -4.628 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -6.862 4.562 -4.838 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -6.168 2.262 -3.005 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -6.001 3.919 -2.460 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -7.832 1.681 -1.626 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -9.460 2.357 -1.745 1.00 0.00 H new ATOM 992 N LEU A 75 -8.455 3.295 -6.794 1.00 0.00 N ATOM 993 CA LEU A 75 -9.863 3.218 -7.178 1.00 0.00 C ATOM 994 C LEU A 75 -10.075 2.144 -8.244 1.00 0.00 C ATOM 995 O LEU A 75 -11.124 1.501 -8.283 1.00 0.00 O ATOM 996 CB LEU A 75 -10.358 4.571 -7.690 1.00 0.00 C ATOM 997 CG LEU A 75 -11.619 5.101 -6.997 1.00 0.00 C ATOM 998 CD1 LEU A 75 -11.575 6.619 -6.893 1.00 0.00 C ATOM 999 CD2 LEU A 75 -12.868 4.646 -7.742 1.00 0.00 C ATOM 0 H LEU A 75 -7.937 4.054 -7.237 1.00 0.00 H new ATOM 0 HA LEU A 75 -10.439 2.948 -6.293 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -9.560 5.303 -7.569 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -10.556 4.489 -8.759 1.00 0.00 H new ATOM 0 HG LEU A 75 -11.656 4.692 -5.987 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -12.478 6.976 -6.398 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -10.702 6.919 -6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -11.514 7.051 -7.892 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -13.754 5.031 -7.237 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -12.840 5.024 -8.764 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -12.905 3.557 -7.759 1.00 0.00 H new ATOM 1011 N GLU A 76 -9.069 1.950 -9.102 1.00 0.00 N ATOM 1012 CA GLU A 76 -9.144 0.945 -10.161 1.00 0.00 C ATOM 1013 C GLU A 76 -9.433 -0.445 -9.578 1.00 0.00 C ATOM 1014 O GLU A 76 -10.048 -1.285 -10.237 1.00 0.00 O ATOM 1015 CB GLU A 76 -7.838 0.917 -10.968 1.00 0.00 C ATOM 1016 CG GLU A 76 -7.986 1.435 -12.391 1.00 0.00 C ATOM 1017 CD GLU A 76 -7.474 2.852 -12.554 1.00 0.00 C ATOM 1018 OE1 GLU A 76 -6.251 3.024 -12.741 1.00 0.00 O ATOM 1019 OE2 GLU A 76 -8.296 3.792 -12.496 1.00 0.00 O ATOM 0 H GLU A 76 -8.195 2.476 -9.082 1.00 0.00 H new ATOM 0 HA GLU A 76 -9.964 1.217 -10.826 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.088 1.515 -10.450 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.463 -0.106 -11.000 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -7.445 0.777 -13.071 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.036 1.397 -12.680 1.00 0.00 H new ATOM 1026 N MET A 77 -8.987 -0.675 -8.337 1.00 0.00 N ATOM 1027 CA MET A 77 -9.200 -1.957 -7.660 1.00 0.00 C ATOM 1028 C MET A 77 -10.689 -2.209 -7.402 1.00 0.00 C ATOM 1029 O MET A 77 -11.531 -1.340 -7.643 1.00 0.00 O ATOM 1030 CB MET A 77 -8.439 -1.992 -6.328 1.00 0.00 C ATOM 1031 CG MET A 77 -6.945 -1.727 -6.454 1.00 0.00 C ATOM 1032 SD MET A 77 -6.265 -0.924 -4.989 1.00 0.00 S ATOM 1033 CE MET A 77 -4.570 -0.659 -5.500 1.00 0.00 C ATOM 0 H MET A 77 -8.476 0.012 -7.782 1.00 0.00 H new ATOM 0 HA MET A 77 -8.823 -2.742 -8.316 1.00 0.00 H new ATOM 0 HB2 MET A 77 -8.872 -1.251 -5.656 1.00 0.00 H new ATOM 0 HB3 MET A 77 -8.585 -2.968 -5.865 1.00 0.00 H new ATOM 0 HG2 MET A 77 -6.424 -2.669 -6.623 1.00 0.00 H new ATOM 0 HG3 MET A 77 -6.762 -1.100 -7.327 1.00 0.00 H new ATOM 0 HE1 MET A 77 -4.073 -0.002 -4.786 1.00 0.00 H new ATOM 0 HE2 MET A 77 -4.048 -1.615 -5.537 1.00 0.00 H new ATOM 0 HE3 MET A 77 -4.556 -0.199 -6.488 1.00 0.00 H new ATOM 1043 N GLU A 78 -11.005 -3.406 -6.903 1.00 0.00 N ATOM 1044 CA GLU A 78 -12.391 -3.776 -6.604 1.00 0.00 C ATOM 1045 C GLU A 78 -12.504 -4.465 -5.242 1.00 0.00 C ATOM 1046 O GLU A 78 -13.344 -4.092 -4.420 1.00 0.00 O ATOM 1047 CB GLU A 78 -12.954 -4.679 -7.709 1.00 0.00 C ATOM 1048 CG GLU A 78 -12.116 -5.923 -7.982 1.00 0.00 C ATOM 1049 CD GLU A 78 -12.499 -6.632 -9.271 1.00 0.00 C ATOM 1050 OE1 GLU A 78 -12.866 -5.945 -10.249 1.00 0.00 O ATOM 1051 OE2 GLU A 78 -12.427 -7.878 -9.302 1.00 0.00 O ATOM 0 H GLU A 78 -10.322 -4.135 -6.698 1.00 0.00 H new ATOM 0 HA GLU A 78 -12.980 -2.859 -6.564 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -13.963 -4.987 -7.434 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -13.037 -4.101 -8.629 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -11.064 -5.642 -8.029 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -12.224 -6.616 -7.148 1.00 0.00 H new ATOM 1058 N ASP A 79 -11.653 -5.467 -5.009 1.00 0.00 N ATOM 1059 CA ASP A 79 -11.655 -6.202 -3.747 1.00 0.00 C ATOM 1060 C ASP A 79 -10.430 -7.111 -3.633 1.00 0.00 C ATOM 1061 O ASP A 79 -9.821 -7.202 -2.569 1.00 0.00 O ATOM 1062 CB ASP A 79 -12.933 -7.032 -3.607 1.00 0.00 C ATOM 1063 CG ASP A 79 -13.455 -7.044 -2.182 1.00 0.00 C ATOM 1064 OD1 ASP A 79 -12.711 -7.481 -1.278 1.00 0.00 O ATOM 1065 OD2 ASP A 79 -14.609 -6.615 -1.971 1.00 0.00 O ATOM 0 H ASP A 79 -10.954 -5.786 -5.680 1.00 0.00 H new ATOM 0 HA ASP A 79 -11.617 -5.470 -2.940 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -13.700 -6.630 -4.270 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -12.737 -8.055 -3.929 1.00 0.00 H new ATOM 1070 N GLU A 80 -10.075 -7.783 -4.732 1.00 0.00 N ATOM 1071 CA GLU A 80 -8.921 -8.681 -4.746 1.00 0.00 C ATOM 1072 C GLU A 80 -7.771 -8.083 -5.555 1.00 0.00 C ATOM 1073 O GLU A 80 -7.826 -8.033 -6.785 1.00 0.00 O ATOM 1074 CB GLU A 80 -9.313 -10.046 -5.321 1.00 0.00 C ATOM 1075 CG GLU A 80 -8.665 -11.223 -4.603 1.00 0.00 C ATOM 1076 CD GLU A 80 -9.520 -12.477 -4.643 1.00 0.00 C ATOM 1077 OE1 GLU A 80 -10.732 -12.382 -4.355 1.00 0.00 O ATOM 1078 OE2 GLU A 80 -8.976 -13.556 -4.961 1.00 0.00 O ATOM 0 H GLU A 80 -10.571 -7.721 -5.621 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.585 -8.813 -3.717 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -10.397 -10.154 -5.271 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -9.038 -10.079 -6.375 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.697 -11.433 -5.059 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -8.476 -10.950 -3.565 1.00 0.00 H new ATOM 1085 N ASP A 81 -6.730 -7.629 -4.854 1.00 0.00 N ATOM 1086 CA ASP A 81 -5.563 -7.033 -5.505 1.00 0.00 C ATOM 1087 C ASP A 81 -4.305 -7.205 -4.651 1.00 0.00 C ATOM 1088 O ASP A 81 -4.389 -7.481 -3.452 1.00 0.00 O ATOM 1089 CB ASP A 81 -5.811 -5.546 -5.781 1.00 0.00 C ATOM 1090 CG ASP A 81 -6.315 -5.296 -7.189 1.00 0.00 C ATOM 1091 OD1 ASP A 81 -5.508 -5.403 -8.134 1.00 0.00 O ATOM 1092 OD2 ASP A 81 -7.516 -4.991 -7.347 1.00 0.00 O ATOM 0 H ASP A 81 -6.672 -7.663 -3.836 1.00 0.00 H new ATOM 0 HA ASP A 81 -5.405 -7.551 -6.451 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -6.537 -5.162 -5.064 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -4.886 -4.991 -5.625 1.00 0.00 H new ATOM 1097 N THR A 82 -3.138 -7.048 -5.281 1.00 0.00 N ATOM 1098 CA THR A 82 -1.860 -7.191 -4.582 1.00 0.00 C ATOM 1099 C THR A 82 -0.849 -6.141 -5.050 1.00 0.00 C ATOM 1100 O THR A 82 -0.960 -5.605 -6.156 1.00 0.00 O ATOM 1101 CB THR A 82 -1.298 -8.603 -4.798 1.00 0.00 C ATOM 1102 OG1 THR A 82 -0.046 -8.757 -4.146 1.00 0.00 O ATOM 1103 CG2 THR A 82 -1.107 -8.959 -6.259 1.00 0.00 C ATOM 0 H THR A 82 -3.052 -6.822 -6.272 1.00 0.00 H new ATOM 0 HA THR A 82 -2.037 -7.034 -3.518 1.00 0.00 H new ATOM 0 HB THR A 82 -2.045 -9.274 -4.374 1.00 0.00 H new ATOM 0 HG1 THR A 82 -0.063 -8.283 -3.288 1.00 0.00 H new ATOM 0 HG21 THR A 82 -0.707 -9.970 -6.338 1.00 0.00 H new ATOM 0 HG22 THR A 82 -2.066 -8.907 -6.775 1.00 0.00 H new ATOM 0 HG23 THR A 82 -0.410 -8.257 -6.717 1.00 0.00 H new ATOM 1111 N ILE A 83 0.136 -5.855 -4.195 1.00 0.00 N ATOM 1112 CA ILE A 83 1.175 -4.872 -4.506 1.00 0.00 C ATOM 1113 C ILE A 83 2.530 -5.304 -3.943 1.00 0.00 C ATOM 1114 O ILE A 83 2.596 -6.101 -3.005 1.00 0.00 O ATOM 1115 CB ILE A 83 0.833 -3.472 -3.944 1.00 0.00 C ATOM 1116 CG1 ILE A 83 0.149 -3.587 -2.577 1.00 0.00 C ATOM 1117 CG2 ILE A 83 -0.046 -2.701 -4.920 1.00 0.00 C ATOM 1118 CD1 ILE A 83 0.612 -2.546 -1.580 1.00 0.00 C ATOM 0 H ILE A 83 0.235 -6.292 -3.279 1.00 0.00 H new ATOM 0 HA ILE A 83 1.227 -4.816 -5.593 1.00 0.00 H new ATOM 0 HB ILE A 83 1.765 -2.922 -3.814 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -0.929 -3.497 -2.710 1.00 0.00 H new ATOM 0 HG13 ILE A 83 0.337 -4.580 -2.168 1.00 0.00 H new ATOM 0 HG21 ILE A 83 -0.275 -1.719 -4.506 1.00 0.00 H new ATOM 0 HG22 ILE A 83 0.480 -2.582 -5.867 1.00 0.00 H new ATOM 0 HG23 ILE A 83 -0.973 -3.250 -5.087 1.00 0.00 H new ATOM 0 HD11 ILE A 83 0.086 -2.688 -0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 83 1.685 -2.650 -1.417 1.00 0.00 H new ATOM 0 HD13 ILE A 83 0.399 -1.550 -1.968 1.00 0.00 H new ATOM 1130 N ASP A 84 3.606 -4.766 -4.520 1.00 0.00 N ATOM 1131 CA ASP A 84 4.960 -5.084 -4.077 1.00 0.00 C ATOM 1132 C ASP A 84 5.645 -3.841 -3.516 1.00 0.00 C ATOM 1133 O ASP A 84 6.243 -3.061 -4.260 1.00 0.00 O ATOM 1134 CB ASP A 84 5.783 -5.654 -5.237 1.00 0.00 C ATOM 1135 CG ASP A 84 5.121 -6.850 -5.894 1.00 0.00 C ATOM 1136 OD1 ASP A 84 4.937 -7.881 -5.211 1.00 0.00 O ATOM 1137 OD2 ASP A 84 4.787 -6.757 -7.095 1.00 0.00 O ATOM 0 H ASP A 84 3.563 -4.107 -5.297 1.00 0.00 H new ATOM 0 HA ASP A 84 4.894 -5.835 -3.289 1.00 0.00 H new ATOM 0 HB2 ASP A 84 5.939 -4.875 -5.983 1.00 0.00 H new ATOM 0 HB3 ASP A 84 6.767 -5.945 -4.870 1.00 0.00 H new ATOM 1142 N VAL A 85 5.542 -3.654 -2.201 1.00 0.00 N ATOM 1143 CA VAL A 85 6.143 -2.496 -1.545 1.00 0.00 C ATOM 1144 C VAL A 85 7.620 -2.733 -1.227 1.00 0.00 C ATOM 1145 O VAL A 85 7.965 -3.555 -0.374 1.00 0.00 O ATOM 1146 CB VAL A 85 5.384 -2.111 -0.255 1.00 0.00 C ATOM 1147 CG1 VAL A 85 3.946 -1.741 -0.582 1.00 0.00 C ATOM 1148 CG2 VAL A 85 5.430 -3.237 0.771 1.00 0.00 C ATOM 0 H VAL A 85 5.050 -4.288 -1.571 1.00 0.00 H new ATOM 0 HA VAL A 85 6.068 -1.667 -2.249 1.00 0.00 H new ATOM 0 HB VAL A 85 5.878 -1.244 0.183 1.00 0.00 H new ATOM 0 HG11 VAL A 85 3.422 -1.472 0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 85 3.935 -0.894 -1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 85 3.448 -2.592 -1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 85 4.887 -2.935 1.667 1.00 0.00 H new ATOM 0 HG22 VAL A 85 4.969 -4.131 0.351 1.00 0.00 H new ATOM 0 HG23 VAL A 85 6.467 -3.451 1.030 1.00 0.00 H new ATOM 1158 N PHE A 86 8.486 -2.006 -1.929 1.00 0.00 N ATOM 1159 CA PHE A 86 9.932 -2.125 -1.741 1.00 0.00 C ATOM 1160 C PHE A 86 10.465 -1.005 -0.846 1.00 0.00 C ATOM 1161 O PHE A 86 9.850 0.058 -0.734 1.00 0.00 O ATOM 1162 CB PHE A 86 10.646 -2.091 -3.097 1.00 0.00 C ATOM 1163 CG PHE A 86 10.075 -3.044 -4.115 1.00 0.00 C ATOM 1164 CD1 PHE A 86 9.694 -4.329 -3.755 1.00 0.00 C ATOM 1165 CD2 PHE A 86 9.919 -2.651 -5.435 1.00 0.00 C ATOM 1166 CE1 PHE A 86 9.171 -5.200 -4.692 1.00 0.00 C ATOM 1167 CE2 PHE A 86 9.397 -3.517 -6.375 1.00 0.00 C ATOM 1168 CZ PHE A 86 9.022 -4.794 -6.004 1.00 0.00 C ATOM 0 H PHE A 86 8.211 -1.325 -2.637 1.00 0.00 H new ATOM 0 HA PHE A 86 10.131 -3.079 -1.253 1.00 0.00 H new ATOM 0 HB2 PHE A 86 10.598 -1.078 -3.496 1.00 0.00 H new ATOM 0 HB3 PHE A 86 11.700 -2.325 -2.947 1.00 0.00 H new ATOM 0 HD1 PHE A 86 9.808 -4.652 -2.731 1.00 0.00 H new ATOM 0 HD2 PHE A 86 10.210 -1.654 -5.732 1.00 0.00 H new ATOM 0 HE1 PHE A 86 8.879 -6.198 -4.399 1.00 0.00 H new ATOM 0 HE2 PHE A 86 9.282 -3.196 -7.400 1.00 0.00 H new ATOM 0 HZ PHE A 86 8.613 -5.473 -6.738 1.00 0.00 H new ATOM 1178 N GLN A 87 11.613 -1.249 -0.209 1.00 0.00 N ATOM 1179 CA GLN A 87 12.228 -0.260 0.678 1.00 0.00 C ATOM 1180 C GLN A 87 13.718 -0.093 0.370 1.00 0.00 C ATOM 1181 O GLN A 87 14.383 -1.043 -0.046 1.00 0.00 O ATOM 1182 CB GLN A 87 12.042 -0.674 2.141 1.00 0.00 C ATOM 1183 CG GLN A 87 10.588 -0.881 2.542 1.00 0.00 C ATOM 1184 CD GLN A 87 10.415 -1.976 3.580 1.00 0.00 C ATOM 1185 OE1 GLN A 87 11.135 -2.020 4.578 1.00 0.00 O ATOM 1186 NE2 GLN A 87 9.455 -2.866 3.353 1.00 0.00 N ATOM 0 H GLN A 87 12.134 -2.122 -0.291 1.00 0.00 H new ATOM 0 HA GLN A 87 11.734 0.697 0.509 1.00 0.00 H new ATOM 0 HB2 GLN A 87 12.593 -1.597 2.320 1.00 0.00 H new ATOM 0 HB3 GLN A 87 12.481 0.089 2.783 1.00 0.00 H new ATOM 0 HG2 GLN A 87 10.188 0.053 2.936 1.00 0.00 H new ATOM 0 HG3 GLN A 87 10.003 -1.130 1.656 1.00 0.00 H new ATOM 0 HE21 GLN A 87 8.881 -2.794 2.513 1.00 0.00 H new ATOM 0 HE22 GLN A 87 9.292 -3.622 4.018 1.00 0.00 H new