USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 623 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 TYR OH : rot -73:sc= 0.847 USER MOD Set 1.2: A 50 GLN :FLIP amide:sc= 0.644 F(o=0.99,f=1.5) USER MOD Set 2.1: A 18 ASN : amide:sc= -0.521 K(o=-0.24,f=-5.7!) USER MOD Set 2.2: A 32 LYS NZ :NH3+ -138:sc= 0.285 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0.86 K(o=0.86,f=-7.2!) USER MOD Single : A 27 SER OG : rot 170:sc= -0.204 USER MOD Single : A 30 GLN : amide:sc=-0.000816 X(o=-0.00082,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.029) USER MOD Single : A 37 THR OG1 : rot 82:sc= -1.87 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -148:sc= -0.413 (180deg=-1.58!) USER MOD Single : A 43 MET CE :methyl 161:sc= -0.835 (180deg=-1.82) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -153:sc= 0.145 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl -152:sc= -0.0239 (180deg=-0.792) USER MOD Single : A 56 GLN : amide:sc= -0.394 K(o=-0.39,f=-2.7) USER MOD Single : A 64 GLN : amide:sc= -0.073 X(o=-0.073,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= 0.0331 USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.486 USER MOD Single : A 74 GLN : amide:sc= -0.0111 K(o=-0.011,f=-5.1!) USER MOD Single : A 77 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 87 GLN : amide:sc= -0.542 K(o=-0.54,f=-3.6!) USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 GLN : amide:sc= -0.119 K(o=-0.12,f=-0.9) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 14 -20.873 -4.703 1.684 1.00 0.00 N ATOM 2 CA ASN A 14 -19.882 -4.132 2.640 1.00 0.00 C ATOM 3 C ASN A 14 -18.817 -3.320 1.906 1.00 0.00 C ATOM 4 O ASN A 14 -18.062 -3.860 1.095 1.00 0.00 O ATOM 5 CB ASN A 14 -19.232 -5.276 3.428 1.00 0.00 C ATOM 6 CG ASN A 14 -20.027 -5.647 4.666 1.00 0.00 C ATOM 7 OD1 ASN A 14 -20.778 -6.622 4.664 1.00 0.00 O ATOM 8 ND2 ASN A 14 -19.869 -4.868 5.732 1.00 0.00 N ATOM 0 HA ASN A 14 -20.396 -3.459 3.326 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -19.138 -6.150 2.784 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -18.223 -4.985 3.720 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -20.381 -5.069 6.591 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -19.236 -4.069 5.691 1.00 0.00 H new ATOM 17 N ASP A 15 -18.769 -2.019 2.194 1.00 0.00 N ATOM 18 CA ASP A 15 -17.805 -1.120 1.560 1.00 0.00 C ATOM 19 C ASP A 15 -16.416 -1.268 2.181 1.00 0.00 C ATOM 20 O ASP A 15 -16.059 -0.541 3.110 1.00 0.00 O ATOM 21 CB ASP A 15 -18.282 0.333 1.674 1.00 0.00 C ATOM 22 CG ASP A 15 -19.152 0.749 0.504 1.00 0.00 C ATOM 23 OD1 ASP A 15 -18.595 1.211 -0.514 1.00 0.00 O ATOM 24 OD2 ASP A 15 -20.388 0.608 0.604 1.00 0.00 O ATOM 0 H ASP A 15 -19.388 -1.563 2.864 1.00 0.00 H new ATOM 0 HA ASP A 15 -17.734 -1.392 0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.841 0.457 2.601 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.417 0.993 1.733 1.00 0.00 H new ATOM 29 N HIS A 16 -15.634 -2.213 1.656 1.00 0.00 N ATOM 30 CA HIS A 16 -14.283 -2.458 2.151 1.00 0.00 C ATOM 31 C HIS A 16 -13.428 -3.122 1.076 1.00 0.00 C ATOM 32 O HIS A 16 -13.642 -4.287 0.736 1.00 0.00 O ATOM 33 CB HIS A 16 -14.319 -3.342 3.400 1.00 0.00 C ATOM 34 CG HIS A 16 -14.566 -2.587 4.670 1.00 0.00 C ATOM 35 ND1 HIS A 16 -15.682 -2.780 5.453 1.00 0.00 N ATOM 36 CD2 HIS A 16 -13.830 -1.636 5.294 1.00 0.00 C ATOM 37 CE1 HIS A 16 -15.626 -1.981 6.503 1.00 0.00 C ATOM 38 NE2 HIS A 16 -14.511 -1.275 6.431 1.00 0.00 N ATOM 0 H HIS A 16 -15.916 -2.821 0.887 1.00 0.00 H new ATOM 0 HA HIS A 16 -13.840 -1.496 2.410 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -15.098 -4.094 3.279 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.372 -3.875 3.484 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -12.884 -1.236 4.960 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -16.366 -1.916 7.287 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -14.206 -0.576 7.109 1.00 0.00 H new ATOM 47 N ILE A 17 -12.460 -2.377 0.543 1.00 0.00 N ATOM 48 CA ILE A 17 -11.578 -2.907 -0.494 1.00 0.00 C ATOM 49 C ILE A 17 -10.448 -3.733 0.109 1.00 0.00 C ATOM 50 O ILE A 17 -9.769 -3.298 1.043 1.00 0.00 O ATOM 51 CB ILE A 17 -10.981 -1.797 -1.392 1.00 0.00 C ATOM 52 CG1 ILE A 17 -10.145 -0.809 -0.571 1.00 0.00 C ATOM 53 CG2 ILE A 17 -12.088 -1.069 -2.137 1.00 0.00 C ATOM 54 CD1 ILE A 17 -9.591 0.341 -1.388 1.00 0.00 C ATOM 0 H ILE A 17 -12.268 -1.412 0.810 1.00 0.00 H new ATOM 0 HA ILE A 17 -12.201 -3.547 -1.119 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.320 -2.269 -2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.759 -0.408 0.235 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -9.318 -1.345 -0.105 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.654 -0.291 -2.765 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.633 -1.777 -2.761 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.773 -0.616 -1.420 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.010 1.000 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.950 -0.050 -2.178 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -10.414 0.901 -1.832 1.00 0.00 H new ATOM 66 N ASN A 18 -10.266 -4.934 -0.429 1.00 0.00 N ATOM 67 CA ASN A 18 -9.231 -5.851 0.044 1.00 0.00 C ATOM 68 C ASN A 18 -7.932 -5.684 -0.746 1.00 0.00 C ATOM 69 O ASN A 18 -7.944 -5.648 -1.980 1.00 0.00 O ATOM 70 CB ASN A 18 -9.722 -7.298 -0.059 1.00 0.00 C ATOM 71 CG ASN A 18 -10.221 -7.836 1.269 1.00 0.00 C ATOM 72 OD1 ASN A 18 -11.386 -8.208 1.402 1.00 0.00 O ATOM 73 ND2 ASN A 18 -9.340 -7.877 2.265 1.00 0.00 N ATOM 0 H ASN A 18 -10.826 -5.299 -1.199 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.025 -5.612 1.087 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -10.524 -7.355 -0.795 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.911 -7.929 -0.422 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.622 -8.227 3.181 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.383 -7.559 2.113 1.00 0.00 H new ATOM 80 N LEU A 19 -6.812 -5.585 -0.025 1.00 0.00 N ATOM 81 CA LEU A 19 -5.499 -5.425 -0.651 1.00 0.00 C ATOM 82 C LEU A 19 -4.450 -6.294 0.042 1.00 0.00 C ATOM 83 O LEU A 19 -4.346 -6.295 1.272 1.00 0.00 O ATOM 84 CB LEU A 19 -5.064 -3.957 -0.611 1.00 0.00 C ATOM 85 CG LEU A 19 -5.998 -2.978 -1.329 1.00 0.00 C ATOM 86 CD1 LEU A 19 -7.009 -2.390 -0.355 1.00 0.00 C ATOM 87 CD2 LEU A 19 -5.196 -1.872 -2.001 1.00 0.00 C ATOM 0 H LEU A 19 -6.789 -5.613 0.994 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.583 -5.746 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.974 -3.650 0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.071 -3.877 -1.054 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.543 -3.524 -2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.663 -1.697 -0.884 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.605 -3.193 0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.483 -1.859 0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.875 -1.186 -2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.624 -1.329 -1.249 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.513 -2.309 -2.730 1.00 0.00 H new ATOM 99 N LYS A 20 -3.670 -7.027 -0.755 1.00 0.00 N ATOM 100 CA LYS A 20 -2.622 -7.898 -0.225 1.00 0.00 C ATOM 101 C LYS A 20 -1.254 -7.228 -0.353 1.00 0.00 C ATOM 102 O LYS A 20 -0.656 -7.222 -1.432 1.00 0.00 O ATOM 103 CB LYS A 20 -2.622 -9.243 -0.962 1.00 0.00 C ATOM 104 CG LYS A 20 -2.952 -10.432 -0.072 1.00 0.00 C ATOM 105 CD LYS A 20 -4.454 -10.669 0.013 1.00 0.00 C ATOM 106 CE LYS A 20 -4.889 -11.834 -0.865 1.00 0.00 C ATOM 107 NZ LYS A 20 -5.095 -11.422 -2.283 1.00 0.00 N ATOM 0 H LYS A 20 -3.746 -7.034 -1.772 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.825 -8.077 0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.344 -9.200 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.642 -9.400 -1.413 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.464 -11.325 -0.461 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.553 -10.261 0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.733 -10.868 1.048 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.983 -9.766 -0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.135 -12.620 -0.822 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.814 -12.257 -0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.390 -12.246 -2.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.832 -10.690 -2.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.206 -11.042 -2.667 1.00 0.00 H new ATOM 121 N VAL A 21 -0.767 -6.660 0.750 1.00 0.00 N ATOM 122 CA VAL A 21 0.528 -5.980 0.757 1.00 0.00 C ATOM 123 C VAL A 21 1.677 -6.974 0.929 1.00 0.00 C ATOM 124 O VAL A 21 1.776 -7.655 1.953 1.00 0.00 O ATOM 125 CB VAL A 21 0.610 -4.916 1.875 1.00 0.00 C ATOM 126 CG1 VAL A 21 1.884 -4.094 1.738 1.00 0.00 C ATOM 127 CG2 VAL A 21 -0.616 -4.010 1.855 1.00 0.00 C ATOM 0 H VAL A 21 -1.249 -6.657 1.649 1.00 0.00 H new ATOM 0 HA VAL A 21 0.622 -5.484 -0.209 1.00 0.00 H new ATOM 0 HB VAL A 21 0.634 -5.433 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.924 -3.350 2.534 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.751 -4.751 1.811 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.891 -3.591 0.771 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.535 -3.270 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.678 -3.502 0.892 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.514 -4.609 2.007 1.00 0.00 H new ATOM 137 N ALA A 22 2.546 -7.043 -0.080 1.00 0.00 N ATOM 138 CA ALA A 22 3.696 -7.942 -0.052 1.00 0.00 C ATOM 139 C ALA A 22 5.003 -7.156 -0.109 1.00 0.00 C ATOM 140 O ALA A 22 5.287 -6.477 -1.098 1.00 0.00 O ATOM 141 CB ALA A 22 3.618 -8.930 -1.207 1.00 0.00 C ATOM 0 H ALA A 22 2.473 -6.484 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 22 3.676 -8.496 0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.481 -9.595 -1.176 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.704 -9.517 -1.122 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.613 -8.386 -2.152 1.00 0.00 H new ATOM 147 N GLY A 23 5.792 -7.248 0.960 1.00 0.00 N ATOM 148 CA GLY A 23 7.058 -6.537 1.020 1.00 0.00 C ATOM 149 C GLY A 23 8.173 -7.257 0.284 1.00 0.00 C ATOM 150 O GLY A 23 8.241 -8.487 0.294 1.00 0.00 O ATOM 0 H GLY A 23 5.576 -7.804 1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.931 -5.542 0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.345 -6.403 2.063 1.00 0.00 H new ATOM 154 N GLN A 24 9.050 -6.481 -0.354 1.00 0.00 N ATOM 155 CA GLN A 24 10.177 -7.034 -1.109 1.00 0.00 C ATOM 156 C GLN A 24 11.121 -7.864 -0.231 1.00 0.00 C ATOM 157 O GLN A 24 11.797 -8.765 -0.729 1.00 0.00 O ATOM 158 CB GLN A 24 10.970 -5.907 -1.778 1.00 0.00 C ATOM 159 CG GLN A 24 11.579 -4.917 -0.793 1.00 0.00 C ATOM 160 CD GLN A 24 12.689 -4.084 -1.408 1.00 0.00 C ATOM 161 OE1 GLN A 24 12.611 -2.857 -1.439 1.00 0.00 O ATOM 162 NE2 GLN A 24 13.728 -4.748 -1.904 1.00 0.00 N ATOM 0 H GLN A 24 9.002 -5.462 -0.363 1.00 0.00 H new ATOM 0 HA GLN A 24 9.755 -7.697 -1.864 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.767 -6.344 -2.380 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.313 -5.369 -2.461 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.798 -4.255 -0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.972 -5.461 0.066 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.752 -5.767 -1.857 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.502 -4.239 -2.331 1.00 0.00 H new ATOM 171 N ASP A 25 11.185 -7.549 1.065 1.00 0.00 N ATOM 172 CA ASP A 25 12.077 -8.266 1.980 1.00 0.00 C ATOM 173 C ASP A 25 11.382 -9.448 2.674 1.00 0.00 C ATOM 174 O ASP A 25 11.630 -9.718 3.851 1.00 0.00 O ATOM 175 CB ASP A 25 12.650 -7.294 3.020 1.00 0.00 C ATOM 176 CG ASP A 25 13.890 -6.571 2.520 1.00 0.00 C ATOM 177 OD1 ASP A 25 13.860 -6.046 1.385 1.00 0.00 O ATOM 178 OD2 ASP A 25 14.891 -6.528 3.265 1.00 0.00 O ATOM 0 H ASP A 25 10.635 -6.809 1.502 1.00 0.00 H new ATOM 0 HA ASP A 25 12.889 -8.683 1.384 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.888 -6.561 3.286 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.895 -7.843 3.929 1.00 0.00 H new ATOM 183 N GLY A 26 10.538 -10.169 1.932 1.00 0.00 N ATOM 184 CA GLY A 26 9.853 -11.329 2.487 1.00 0.00 C ATOM 185 C GLY A 26 8.832 -10.978 3.558 1.00 0.00 C ATOM 186 O GLY A 26 9.177 -10.871 4.737 1.00 0.00 O ATOM 0 H GLY A 26 10.317 -9.970 0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.352 -11.865 1.681 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.592 -12.009 2.910 1.00 0.00 H new ATOM 190 N SER A 27 7.570 -10.811 3.152 1.00 0.00 N ATOM 191 CA SER A 27 6.496 -10.485 4.093 1.00 0.00 C ATOM 192 C SER A 27 5.116 -10.625 3.442 1.00 0.00 C ATOM 193 O SER A 27 4.995 -10.638 2.214 1.00 0.00 O ATOM 194 CB SER A 27 6.674 -9.063 4.641 1.00 0.00 C ATOM 195 OG SER A 27 6.730 -8.110 3.593 1.00 0.00 O ATOM 0 H SER A 27 7.268 -10.896 2.181 1.00 0.00 H new ATOM 0 HA SER A 27 6.556 -11.196 4.917 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.848 -8.823 5.310 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.588 -9.011 5.232 1.00 0.00 H new ATOM 0 HG SER A 27 6.681 -7.207 3.969 1.00 0.00 H new ATOM 201 N VAL A 28 4.078 -10.726 4.278 1.00 0.00 N ATOM 202 CA VAL A 28 2.701 -10.859 3.798 1.00 0.00 C ATOM 203 C VAL A 28 1.703 -10.287 4.814 1.00 0.00 C ATOM 204 O VAL A 28 1.501 -10.854 5.890 1.00 0.00 O ATOM 205 CB VAL A 28 2.342 -12.334 3.487 1.00 0.00 C ATOM 206 CG1 VAL A 28 2.484 -13.213 4.726 1.00 0.00 C ATOM 207 CG2 VAL A 28 0.936 -12.431 2.912 1.00 0.00 C ATOM 0 H VAL A 28 4.167 -10.718 5.294 1.00 0.00 H new ATOM 0 HA VAL A 28 2.633 -10.287 2.873 1.00 0.00 H new ATOM 0 HB VAL A 28 3.046 -12.701 2.740 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.225 -14.241 4.474 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.513 -13.175 5.083 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.815 -12.851 5.507 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.701 -13.474 2.700 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.220 -12.037 3.633 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.879 -11.851 1.991 1.00 0.00 H new ATOM 217 N VAL A 29 1.088 -9.152 4.465 1.00 0.00 N ATOM 218 CA VAL A 29 0.118 -8.495 5.344 1.00 0.00 C ATOM 219 C VAL A 29 -1.094 -7.996 4.556 1.00 0.00 C ATOM 220 O VAL A 29 -0.947 -7.398 3.489 1.00 0.00 O ATOM 221 CB VAL A 29 0.751 -7.297 6.090 1.00 0.00 C ATOM 222 CG1 VAL A 29 -0.194 -6.760 7.157 1.00 0.00 C ATOM 223 CG2 VAL A 29 2.090 -7.682 6.704 1.00 0.00 C ATOM 0 H VAL A 29 1.246 -8.670 3.580 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.202 -9.243 6.070 1.00 0.00 H new ATOM 0 HB VAL A 29 0.927 -6.506 5.361 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.274 -5.918 7.667 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.122 -6.430 6.689 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.412 -7.547 7.879 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.513 -6.822 7.222 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.944 -8.497 7.413 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.772 -8.003 5.917 1.00 0.00 H new ATOM 233 N GLN A 30 -2.291 -8.239 5.094 1.00 0.00 N ATOM 234 CA GLN A 30 -3.529 -7.808 4.443 1.00 0.00 C ATOM 235 C GLN A 30 -4.127 -6.588 5.148 1.00 0.00 C ATOM 236 O GLN A 30 -4.129 -6.511 6.379 1.00 0.00 O ATOM 237 CB GLN A 30 -4.554 -8.946 4.431 1.00 0.00 C ATOM 238 CG GLN A 30 -4.015 -10.262 3.885 1.00 0.00 C ATOM 239 CD GLN A 30 -4.678 -11.473 4.516 1.00 0.00 C ATOM 240 OE1 GLN A 30 -4.005 -12.409 4.946 1.00 0.00 O ATOM 241 NE2 GLN A 30 -6.007 -11.462 4.575 1.00 0.00 N ATOM 0 H GLN A 30 -2.429 -8.731 5.977 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.284 -7.533 3.417 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.914 -9.107 5.447 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.413 -8.641 3.833 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.165 -10.292 2.806 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.940 -10.310 4.059 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.527 -10.666 4.207 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.506 -12.250 4.989 1.00 0.00 H new ATOM 250 N PHE A 31 -4.641 -5.639 4.359 1.00 0.00 N ATOM 251 CA PHE A 31 -5.250 -4.425 4.904 1.00 0.00 C ATOM 252 C PHE A 31 -6.642 -4.191 4.313 1.00 0.00 C ATOM 253 O PHE A 31 -6.935 -4.623 3.196 1.00 0.00 O ATOM 254 CB PHE A 31 -4.357 -3.210 4.631 1.00 0.00 C ATOM 255 CG PHE A 31 -3.466 -2.844 5.789 1.00 0.00 C ATOM 256 CD1 PHE A 31 -2.263 -3.502 5.989 1.00 0.00 C ATOM 257 CD2 PHE A 31 -3.832 -1.840 6.672 1.00 0.00 C ATOM 258 CE1 PHE A 31 -1.443 -3.168 7.050 1.00 0.00 C ATOM 259 CE2 PHE A 31 -3.016 -1.502 7.735 1.00 0.00 C ATOM 260 CZ PHE A 31 -1.819 -2.165 7.923 1.00 0.00 C ATOM 0 H PHE A 31 -4.647 -5.690 3.340 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.353 -4.559 5.981 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.738 -3.414 3.757 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.986 -2.355 4.383 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.963 -4.285 5.308 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.765 -1.316 6.528 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -0.509 -3.690 7.197 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.314 -0.720 8.418 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.178 -1.900 8.751 1.00 0.00 H new ATOM 270 N LYS A 32 -7.495 -3.503 5.077 1.00 0.00 N ATOM 271 CA LYS A 32 -8.858 -3.205 4.640 1.00 0.00 C ATOM 272 C LYS A 32 -9.170 -1.718 4.803 1.00 0.00 C ATOM 273 O LYS A 32 -9.039 -1.165 5.898 1.00 0.00 O ATOM 274 CB LYS A 32 -9.865 -4.041 5.437 1.00 0.00 C ATOM 275 CG LYS A 32 -11.050 -4.518 4.611 1.00 0.00 C ATOM 276 CD LYS A 32 -11.568 -5.862 5.101 1.00 0.00 C ATOM 277 CE LYS A 32 -12.182 -6.665 3.965 1.00 0.00 C ATOM 278 NZ LYS A 32 -12.191 -8.129 4.249 1.00 0.00 N ATOM 0 H LYS A 32 -7.263 -3.142 6.002 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.939 -3.460 3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.354 -4.907 5.857 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.232 -3.450 6.276 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.850 -3.779 4.660 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.756 -4.600 3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.751 -6.428 5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -12.312 -5.705 5.882 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -13.203 -6.324 3.792 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.624 -6.478 3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.918 -8.651 3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.516 -8.339 5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.146 -8.420 4.542 1.00 0.00 H new ATOM 292 N ILE A 33 -9.577 -1.076 3.706 1.00 0.00 N ATOM 293 CA ILE A 33 -9.904 0.351 3.722 1.00 0.00 C ATOM 294 C ILE A 33 -11.133 0.658 2.860 1.00 0.00 C ATOM 295 O ILE A 33 -11.688 -0.233 2.215 1.00 0.00 O ATOM 296 CB ILE A 33 -8.710 1.205 3.233 1.00 0.00 C ATOM 297 CG1 ILE A 33 -8.325 0.826 1.799 1.00 0.00 C ATOM 298 CG2 ILE A 33 -7.521 1.035 4.168 1.00 0.00 C ATOM 299 CD1 ILE A 33 -7.448 1.853 1.113 1.00 0.00 C ATOM 0 H ILE A 33 -9.688 -1.522 2.795 1.00 0.00 H new ATOM 0 HA ILE A 33 -10.128 0.610 4.757 1.00 0.00 H new ATOM 0 HB ILE A 33 -9.010 2.253 3.239 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.805 -0.132 1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.233 0.687 1.213 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.688 1.641 3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.799 1.355 5.172 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -7.223 -0.013 4.191 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.216 1.517 0.102 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.973 2.807 1.067 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.523 1.975 1.676 1.00 0.00 H new ATOM 311 N LYS A 34 -11.551 1.928 2.858 1.00 0.00 N ATOM 312 CA LYS A 34 -12.714 2.360 2.078 1.00 0.00 C ATOM 313 C LYS A 34 -12.365 2.497 0.593 1.00 0.00 C ATOM 314 O LYS A 34 -11.214 2.760 0.239 1.00 0.00 O ATOM 315 CB LYS A 34 -13.261 3.690 2.616 1.00 0.00 C ATOM 316 CG LYS A 34 -12.220 4.799 2.724 1.00 0.00 C ATOM 317 CD LYS A 34 -12.524 5.952 1.778 1.00 0.00 C ATOM 318 CE LYS A 34 -12.345 7.302 2.460 1.00 0.00 C ATOM 319 NZ LYS A 34 -13.646 7.897 2.882 1.00 0.00 N ATOM 0 H LYS A 34 -11.101 2.674 3.388 1.00 0.00 H new ATOM 0 HA LYS A 34 -13.484 1.595 2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -14.068 4.027 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -13.696 3.519 3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -12.187 5.168 3.749 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -11.233 4.395 2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.868 5.893 0.910 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -13.547 5.862 1.411 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.702 7.184 3.332 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.838 7.986 1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.475 8.814 3.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -14.252 8.035 2.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -14.119 7.257 3.552 1.00 0.00 H new ATOM 333 N ARG A 35 -13.369 2.323 -0.271 1.00 0.00 N ATOM 334 CA ARG A 35 -13.171 2.428 -1.718 1.00 0.00 C ATOM 335 C ARG A 35 -13.350 3.871 -2.197 1.00 0.00 C ATOM 336 O ARG A 35 -14.157 4.149 -3.088 1.00 0.00 O ATOM 337 CB ARG A 35 -14.139 1.498 -2.462 1.00 0.00 C ATOM 338 CG ARG A 35 -13.628 1.053 -3.827 1.00 0.00 C ATOM 339 CD ARG A 35 -14.442 1.655 -4.962 1.00 0.00 C ATOM 340 NE ARG A 35 -15.778 1.067 -5.054 1.00 0.00 N ATOM 341 CZ ARG A 35 -16.041 -0.117 -5.615 1.00 0.00 C ATOM 342 NH1 ARG A 35 -15.061 -0.849 -6.143 1.00 0.00 N ATOM 343 NH2 ARG A 35 -17.290 -0.571 -5.646 1.00 0.00 N ATOM 0 H ARG A 35 -14.327 2.109 0.007 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.149 2.121 -1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -14.327 0.617 -1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -15.094 2.008 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -12.583 1.344 -3.936 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -13.665 -0.034 -3.891 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.530 2.731 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -13.915 1.505 -5.904 1.00 0.00 H new ATOM 0 HE ARG A 35 -16.559 1.595 -4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.100 -0.507 -6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.271 -1.752 -6.569 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -18.045 -0.016 -5.242 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -17.494 -1.474 -6.074 1.00 0.00 H new ATOM 357 N HIS A 36 -12.586 4.784 -1.601 1.00 0.00 N ATOM 358 CA HIS A 36 -12.645 6.199 -1.962 1.00 0.00 C ATOM 359 C HIS A 36 -11.530 6.989 -1.266 1.00 0.00 C ATOM 360 O HIS A 36 -11.748 8.106 -0.789 1.00 0.00 O ATOM 361 CB HIS A 36 -14.019 6.783 -1.604 1.00 0.00 C ATOM 362 CG HIS A 36 -14.689 7.490 -2.743 1.00 0.00 C ATOM 363 ND1 HIS A 36 -16.058 7.520 -2.916 1.00 0.00 N ATOM 364 CD2 HIS A 36 -14.168 8.198 -3.774 1.00 0.00 C ATOM 365 CE1 HIS A 36 -16.348 8.215 -4.002 1.00 0.00 C ATOM 366 NE2 HIS A 36 -15.219 8.637 -4.540 1.00 0.00 N ATOM 0 H HIS A 36 -11.916 4.568 -0.863 1.00 0.00 H new ATOM 0 HA HIS A 36 -12.498 6.283 -3.039 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -14.667 5.978 -1.256 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -13.903 7.480 -0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -13.120 8.383 -3.959 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -17.340 8.405 -4.384 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -15.140 9.199 -5.388 1.00 0.00 H new ATOM 375 N THR A 37 -10.334 6.399 -1.209 1.00 0.00 N ATOM 376 CA THR A 37 -9.187 7.044 -0.573 1.00 0.00 C ATOM 377 C THR A 37 -7.877 6.617 -1.240 1.00 0.00 C ATOM 378 O THR A 37 -7.720 5.458 -1.631 1.00 0.00 O ATOM 379 CB THR A 37 -9.149 6.712 0.926 1.00 0.00 C ATOM 380 OG1 THR A 37 -8.126 7.443 1.583 1.00 0.00 O ATOM 381 CG2 THR A 37 -8.922 5.242 1.218 1.00 0.00 C ATOM 0 H THR A 37 -10.136 5.476 -1.596 1.00 0.00 H new ATOM 0 HA THR A 37 -9.297 8.122 -0.694 1.00 0.00 H new ATOM 0 HB THR A 37 -10.135 6.990 1.299 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.448 8.346 1.787 1.00 0.00 H new ATOM 0 HG21 THR A 37 -8.907 5.083 2.296 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.727 4.655 0.776 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.969 4.929 0.792 1.00 0.00 H new ATOM 389 N PRO A 38 -6.913 7.553 -1.373 1.00 0.00 N ATOM 390 CA PRO A 38 -5.609 7.271 -1.991 1.00 0.00 C ATOM 391 C PRO A 38 -4.738 6.352 -1.133 1.00 0.00 C ATOM 392 O PRO A 38 -5.038 6.112 0.038 1.00 0.00 O ATOM 393 CB PRO A 38 -4.965 8.658 -2.110 1.00 0.00 C ATOM 394 CG PRO A 38 -5.608 9.466 -1.039 1.00 0.00 C ATOM 395 CD PRO A 38 -7.018 8.958 -0.931 1.00 0.00 C ATOM 0 HA PRO A 38 -5.717 6.750 -2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.885 8.606 -1.973 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -5.141 9.093 -3.094 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.078 9.353 -0.093 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.593 10.527 -1.288 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.394 9.031 0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.699 9.528 -1.563 1.00 0.00 H new ATOM 403 N LEU A 39 -3.653 5.844 -1.724 1.00 0.00 N ATOM 404 CA LEU A 39 -2.732 4.954 -1.014 1.00 0.00 C ATOM 405 C LEU A 39 -1.998 5.679 0.119 1.00 0.00 C ATOM 406 O LEU A 39 -1.367 5.038 0.958 1.00 0.00 O ATOM 407 CB LEU A 39 -1.714 4.344 -1.985 1.00 0.00 C ATOM 408 CG LEU A 39 -2.141 3.017 -2.615 1.00 0.00 C ATOM 409 CD1 LEU A 39 -1.148 2.581 -3.684 1.00 0.00 C ATOM 410 CD2 LEU A 39 -2.279 1.944 -1.544 1.00 0.00 C ATOM 0 H LEU A 39 -3.392 6.034 -2.691 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.331 4.158 -0.573 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.518 5.062 -2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.774 4.192 -1.455 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.111 3.160 -3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.472 1.635 -4.118 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.097 3.340 -4.465 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.162 2.455 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.583 1.005 -2.007 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.322 1.807 -1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.031 2.250 -0.817 1.00 0.00 H new ATOM 422 N SER A 40 -2.078 7.012 0.137 1.00 0.00 N ATOM 423 CA SER A 40 -1.418 7.811 1.169 1.00 0.00 C ATOM 424 C SER A 40 -1.819 7.348 2.571 1.00 0.00 C ATOM 425 O SER A 40 -1.002 7.358 3.492 1.00 0.00 O ATOM 426 CB SER A 40 -1.759 9.293 0.993 1.00 0.00 C ATOM 427 OG SER A 40 -0.715 10.120 1.477 1.00 0.00 O ATOM 0 H SER A 40 -2.594 7.559 -0.552 1.00 0.00 H new ATOM 0 HA SER A 40 -0.342 7.674 1.059 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.936 9.505 -0.061 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.683 9.522 1.524 1.00 0.00 H new ATOM 0 HG SER A 40 -0.958 11.061 1.351 1.00 0.00 H new ATOM 433 N LYS A 41 -3.082 6.943 2.724 1.00 0.00 N ATOM 434 CA LYS A 41 -3.586 6.477 4.014 1.00 0.00 C ATOM 435 C LYS A 41 -3.213 5.013 4.263 1.00 0.00 C ATOM 436 O LYS A 41 -2.868 4.638 5.385 1.00 0.00 O ATOM 437 CB LYS A 41 -5.107 6.672 4.102 1.00 0.00 C ATOM 438 CG LYS A 41 -5.923 5.714 3.240 1.00 0.00 C ATOM 439 CD LYS A 41 -6.371 4.488 4.025 1.00 0.00 C ATOM 440 CE LYS A 41 -7.135 4.878 5.282 1.00 0.00 C ATOM 441 NZ LYS A 41 -8.225 3.911 5.601 1.00 0.00 N ATOM 0 H LYS A 41 -3.771 6.929 1.972 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.114 7.076 4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.415 6.556 5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.346 7.695 3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.797 6.233 2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.327 5.399 2.383 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.002 3.862 3.394 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.500 3.891 4.298 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.444 4.934 6.123 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.561 5.873 5.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.013 4.414 6.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.560 3.464 4.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.863 3.180 6.245 1.00 0.00 H new ATOM 455 N LEU A 42 -3.276 4.193 3.213 1.00 0.00 N ATOM 456 CA LEU A 42 -2.936 2.776 3.324 1.00 0.00 C ATOM 457 C LEU A 42 -1.439 2.602 3.586 1.00 0.00 C ATOM 458 O LEU A 42 -1.034 1.766 4.395 1.00 0.00 O ATOM 459 CB LEU A 42 -3.343 2.031 2.047 1.00 0.00 C ATOM 460 CG LEU A 42 -3.240 0.504 2.116 1.00 0.00 C ATOM 461 CD1 LEU A 42 -4.360 -0.072 2.972 1.00 0.00 C ATOM 462 CD2 LEU A 42 -3.272 -0.093 0.715 1.00 0.00 C ATOM 0 H LEU A 42 -3.559 4.486 2.278 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.485 2.354 4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.371 2.298 1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.718 2.384 1.226 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.289 0.243 2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.269 -1.158 3.008 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.290 0.332 3.982 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.324 0.197 2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -3.198 -1.179 0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.207 0.178 0.225 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.434 0.294 0.136 1.00 0.00 H new ATOM 474 N MET A 43 -0.626 3.406 2.898 1.00 0.00 N ATOM 475 CA MET A 43 0.827 3.356 3.051 1.00 0.00 C ATOM 476 C MET A 43 1.253 3.825 4.444 1.00 0.00 C ATOM 477 O MET A 43 2.224 3.314 5.004 1.00 0.00 O ATOM 478 CB MET A 43 1.509 4.218 1.983 1.00 0.00 C ATOM 479 CG MET A 43 2.899 3.733 1.603 1.00 0.00 C ATOM 480 SD MET A 43 3.994 5.076 1.102 1.00 0.00 S ATOM 481 CE MET A 43 3.949 4.901 -0.680 1.00 0.00 C ATOM 0 H MET A 43 -0.952 4.102 2.227 1.00 0.00 H new ATOM 0 HA MET A 43 1.138 2.319 2.926 1.00 0.00 H new ATOM 0 HB2 MET A 43 0.884 4.237 1.090 1.00 0.00 H new ATOM 0 HB3 MET A 43 1.578 5.243 2.346 1.00 0.00 H new ATOM 0 HG2 MET A 43 3.340 3.207 2.450 1.00 0.00 H new ATOM 0 HG3 MET A 43 2.818 3.013 0.789 1.00 0.00 H new ATOM 0 HE1 MET A 43 4.283 5.828 -1.145 1.00 0.00 H new ATOM 0 HE2 MET A 43 4.606 4.086 -0.982 1.00 0.00 H new ATOM 0 HE3 MET A 43 2.930 4.682 -0.999 1.00 0.00 H new ATOM 491 N LYS A 44 0.523 4.795 5.001 1.00 0.00 N ATOM 492 CA LYS A 44 0.837 5.318 6.329 1.00 0.00 C ATOM 493 C LYS A 44 0.529 4.280 7.409 1.00 0.00 C ATOM 494 O LYS A 44 1.353 4.025 8.287 1.00 0.00 O ATOM 495 CB LYS A 44 0.060 6.613 6.600 1.00 0.00 C ATOM 496 CG LYS A 44 0.914 7.868 6.500 1.00 0.00 C ATOM 497 CD LYS A 44 0.066 9.104 6.249 1.00 0.00 C ATOM 498 CE LYS A 44 0.925 10.355 6.173 1.00 0.00 C ATOM 499 NZ LYS A 44 0.123 11.560 5.827 1.00 0.00 N ATOM 0 H LYS A 44 -0.284 5.230 4.555 1.00 0.00 H new ATOM 0 HA LYS A 44 1.904 5.541 6.359 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.765 6.687 5.891 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.380 6.561 7.596 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.482 7.997 7.422 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.638 7.753 5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.489 8.984 5.319 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.669 9.212 7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.422 10.513 7.130 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.707 10.213 5.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.746 12.392 5.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.331 11.421 4.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.607 11.711 6.552 1.00 0.00 H new ATOM 513 N ALA A 45 -0.661 3.681 7.331 1.00 0.00 N ATOM 514 CA ALA A 45 -1.079 2.666 8.298 1.00 0.00 C ATOM 515 C ALA A 45 -0.155 1.448 8.258 1.00 0.00 C ATOM 516 O ALA A 45 0.242 0.931 9.300 1.00 0.00 O ATOM 517 CB ALA A 45 -2.520 2.246 8.041 1.00 0.00 C ATOM 0 H ALA A 45 -1.352 3.882 6.608 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.013 3.106 9.293 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.814 1.490 8.770 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.174 3.113 8.133 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.605 1.833 7.036 1.00 0.00 H new ATOM 523 N TYR A 46 0.186 1.001 7.049 1.00 0.00 N ATOM 524 CA TYR A 46 1.072 -0.152 6.872 1.00 0.00 C ATOM 525 C TYR A 46 2.437 0.106 7.514 1.00 0.00 C ATOM 526 O TYR A 46 2.980 -0.760 8.202 1.00 0.00 O ATOM 527 CB TYR A 46 1.237 -0.465 5.381 1.00 0.00 C ATOM 528 CG TYR A 46 2.147 -1.642 5.087 1.00 0.00 C ATOM 529 CD1 TYR A 46 1.723 -2.949 5.304 1.00 0.00 C ATOM 530 CD2 TYR A 46 3.426 -1.447 4.577 1.00 0.00 C ATOM 531 CE1 TYR A 46 2.546 -4.024 5.024 1.00 0.00 C ATOM 532 CE2 TYR A 46 4.255 -2.518 4.297 1.00 0.00 C ATOM 533 CZ TYR A 46 3.809 -3.804 4.520 1.00 0.00 C ATOM 534 OH TYR A 46 4.630 -4.873 4.236 1.00 0.00 O ATOM 0 H TYR A 46 -0.138 1.419 6.177 1.00 0.00 H new ATOM 0 HA TYR A 46 0.620 -1.012 7.367 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.255 -0.665 4.953 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.631 0.418 4.878 1.00 0.00 H new ATOM 0 HD1 TYR A 46 0.733 -3.127 5.698 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.778 -0.442 4.397 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.200 -5.032 5.200 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.247 -2.348 3.906 1.00 0.00 H new ATOM 0 HH TYR A 46 4.958 -5.265 5.072 1.00 0.00 H new ATOM 544 N SER A 47 2.982 1.303 7.288 1.00 0.00 N ATOM 545 CA SER A 47 4.283 1.681 7.847 1.00 0.00 C ATOM 546 C SER A 47 4.219 1.783 9.373 1.00 0.00 C ATOM 547 O SER A 47 5.158 1.393 10.068 1.00 0.00 O ATOM 548 CB SER A 47 4.752 3.014 7.254 1.00 0.00 C ATOM 549 OG SER A 47 6.122 2.960 6.896 1.00 0.00 O ATOM 0 H SER A 47 2.543 2.028 6.721 1.00 0.00 H new ATOM 0 HA SER A 47 4.999 0.902 7.585 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.153 3.256 6.376 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.593 3.813 7.978 1.00 0.00 H new ATOM 0 HG SER A 47 6.507 3.860 6.938 1.00 0.00 H new ATOM 555 N GLU A 48 3.108 2.312 9.885 1.00 0.00 N ATOM 556 CA GLU A 48 2.923 2.468 11.326 1.00 0.00 C ATOM 557 C GLU A 48 2.618 1.128 12.004 1.00 0.00 C ATOM 558 O GLU A 48 3.091 0.865 13.111 1.00 0.00 O ATOM 559 CB GLU A 48 1.796 3.467 11.609 1.00 0.00 C ATOM 560 CG GLU A 48 1.900 4.132 12.973 1.00 0.00 C ATOM 561 CD GLU A 48 1.312 5.532 12.989 1.00 0.00 C ATOM 562 OE1 GLU A 48 1.945 6.447 12.423 1.00 0.00 O ATOM 563 OE2 GLU A 48 0.221 5.711 13.568 1.00 0.00 O ATOM 0 H GLU A 48 2.323 2.640 9.322 1.00 0.00 H new ATOM 0 HA GLU A 48 3.856 2.848 11.741 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.802 4.237 10.837 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.838 2.951 11.538 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.386 3.518 13.712 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.947 4.179 13.271 1.00 0.00 H new ATOM 570 N ARG A 49 1.821 0.291 11.339 1.00 0.00 N ATOM 571 CA ARG A 49 1.443 -1.015 11.882 1.00 0.00 C ATOM 572 C ARG A 49 2.640 -1.963 11.976 1.00 0.00 C ATOM 573 O ARG A 49 2.833 -2.625 12.996 1.00 0.00 O ATOM 574 CB ARG A 49 0.347 -1.654 11.022 1.00 0.00 C ATOM 575 CG ARG A 49 -0.615 -2.528 11.810 1.00 0.00 C ATOM 576 CD ARG A 49 -0.184 -3.987 11.797 1.00 0.00 C ATOM 577 NE ARG A 49 -0.778 -4.745 12.899 1.00 0.00 N ATOM 578 CZ ARG A 49 -0.554 -6.043 13.123 1.00 0.00 C ATOM 579 NH1 ARG A 49 0.245 -6.741 12.322 1.00 0.00 N ATOM 580 NH2 ARG A 49 -1.134 -6.644 14.156 1.00 0.00 N ATOM 0 H ARG A 49 1.424 0.494 10.422 1.00 0.00 H new ATOM 0 HA ARG A 49 1.066 -0.848 12.891 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -0.217 -0.866 10.523 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.814 -2.255 10.241 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -0.670 -2.173 12.839 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.616 -2.440 11.388 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.471 -4.441 10.849 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.903 -4.044 11.862 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.403 -4.251 13.536 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.694 -6.286 11.527 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.409 -7.731 12.502 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -1.748 -6.115 14.775 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -0.965 -7.635 14.330 1.00 0.00 H new ATOM 594 N GLN A 50 3.430 -2.037 10.907 1.00 0.00 N ATOM 595 CA GLN A 50 4.595 -2.921 10.874 1.00 0.00 C ATOM 596 C GLN A 50 5.685 -2.449 11.837 1.00 0.00 C ATOM 597 O GLN A 50 6.012 -3.143 12.801 1.00 0.00 O ATOM 598 CB GLN A 50 5.158 -3.013 9.452 1.00 0.00 C ATOM 599 CG GLN A 50 5.591 -4.416 9.059 1.00 0.00 C ATOM 600 CD GLN A 50 5.855 -4.549 7.571 1.00 0.00 C ATOM 601 OE1 GLN A 50 5.203 -5.516 6.934 1.00 0.00 O flip ATOM 602 NE2 GLN A 50 6.638 -3.790 6.998 1.00 0.00 N flip ATOM 0 H GLN A 50 3.286 -1.497 10.054 1.00 0.00 H new ATOM 0 HA GLN A 50 4.266 -3.910 11.194 1.00 0.00 H new ATOM 0 HB2 GLN A 50 4.403 -2.664 8.748 1.00 0.00 H new ATOM 0 HB3 GLN A 50 6.011 -2.340 9.364 1.00 0.00 H new ATOM 0 HG2 GLN A 50 6.493 -4.681 9.610 1.00 0.00 H new ATOM 0 HG3 GLN A 50 4.818 -5.126 9.352 1.00 0.00 H new ATOM 0 HE21 GLN A 50 7.118 -3.060 7.525 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.806 -3.891 5.997 1.00 0.00 H new ATOM 611 N GLY A 51 6.246 -1.272 11.566 1.00 0.00 N ATOM 612 CA GLY A 51 7.296 -0.732 12.414 1.00 0.00 C ATOM 613 C GLY A 51 8.309 0.077 11.629 1.00 0.00 C ATOM 614 O GLY A 51 9.518 -0.095 11.797 1.00 0.00 O ATOM 0 H GLY A 51 5.992 -0.682 10.773 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.850 -0.103 13.185 1.00 0.00 H new ATOM 0 HA3 GLY A 51 7.804 -1.550 12.925 1.00 0.00 H new ATOM 618 N LEU A 52 7.810 0.962 10.769 1.00 0.00 N ATOM 619 CA LEU A 52 8.662 1.809 9.947 1.00 0.00 C ATOM 620 C LEU A 52 8.264 3.276 10.113 1.00 0.00 C ATOM 621 O LEU A 52 7.599 3.640 11.086 1.00 0.00 O ATOM 622 CB LEU A 52 8.567 1.390 8.473 1.00 0.00 C ATOM 623 CG LEU A 52 8.552 -0.120 8.216 1.00 0.00 C ATOM 624 CD1 LEU A 52 8.102 -0.415 6.794 1.00 0.00 C ATOM 625 CD2 LEU A 52 9.926 -0.724 8.477 1.00 0.00 C ATOM 0 H LEU A 52 6.811 1.109 10.625 1.00 0.00 H new ATOM 0 HA LEU A 52 9.695 1.690 10.274 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.661 1.822 8.048 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.410 1.824 7.935 1.00 0.00 H new ATOM 0 HG LEU A 52 7.841 -0.576 8.905 1.00 0.00 H new ATOM 0 HD11 LEU A 52 8.098 -1.493 6.630 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.097 -0.021 6.641 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.788 0.056 6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 52 9.893 -1.797 8.289 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.658 -0.261 7.815 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.211 -0.546 9.514 1.00 0.00 H new ATOM 637 N SER A 53 8.669 4.113 9.161 1.00 0.00 N ATOM 638 CA SER A 53 8.350 5.537 9.203 1.00 0.00 C ATOM 639 C SER A 53 7.563 5.957 7.964 1.00 0.00 C ATOM 640 O SER A 53 7.619 5.294 6.927 1.00 0.00 O ATOM 641 CB SER A 53 9.632 6.366 9.315 1.00 0.00 C ATOM 642 OG SER A 53 9.500 7.379 10.299 1.00 0.00 O ATOM 0 H SER A 53 9.219 3.829 8.350 1.00 0.00 H new ATOM 0 HA SER A 53 7.731 5.719 10.082 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.469 5.715 9.569 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.861 6.819 8.351 1.00 0.00 H new ATOM 0 HG SER A 53 10.332 7.893 10.353 1.00 0.00 H new ATOM 648 N MET A 54 6.835 7.065 8.078 1.00 0.00 N ATOM 649 CA MET A 54 6.038 7.578 6.965 1.00 0.00 C ATOM 650 C MET A 54 6.784 8.687 6.217 1.00 0.00 C ATOM 651 O MET A 54 6.164 9.586 5.644 1.00 0.00 O ATOM 652 CB MET A 54 4.690 8.106 7.471 1.00 0.00 C ATOM 653 CG MET A 54 3.916 7.109 8.322 1.00 0.00 C ATOM 654 SD MET A 54 3.433 7.792 9.919 1.00 0.00 S ATOM 655 CE MET A 54 4.950 7.584 10.848 1.00 0.00 C ATOM 0 H MET A 54 6.780 7.625 8.929 1.00 0.00 H new ATOM 0 HA MET A 54 5.862 6.754 6.273 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.861 9.011 8.055 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.078 8.390 6.615 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.024 6.791 7.782 1.00 0.00 H new ATOM 0 HG3 MET A 54 4.527 6.220 8.480 1.00 0.00 H new ATOM 0 HE1 MET A 54 4.716 7.475 11.907 1.00 0.00 H new ATOM 0 HE2 MET A 54 5.472 6.693 10.498 1.00 0.00 H new ATOM 0 HE3 MET A 54 5.587 8.457 10.705 1.00 0.00 H new ATOM 665 N ARG A 55 8.117 8.617 6.221 1.00 0.00 N ATOM 666 CA ARG A 55 8.943 9.613 5.540 1.00 0.00 C ATOM 667 C ARG A 55 9.944 8.957 4.581 1.00 0.00 C ATOM 668 O ARG A 55 10.773 9.645 3.982 1.00 0.00 O ATOM 669 CB ARG A 55 9.694 10.468 6.567 1.00 0.00 C ATOM 670 CG ARG A 55 10.525 9.658 7.551 1.00 0.00 C ATOM 671 CD ARG A 55 11.098 10.534 8.654 1.00 0.00 C ATOM 672 NE ARG A 55 12.327 11.211 8.240 1.00 0.00 N ATOM 673 CZ ARG A 55 12.912 12.188 8.936 1.00 0.00 C ATOM 674 NH1 ARG A 55 12.383 12.606 10.082 1.00 0.00 N ATOM 675 NH2 ARG A 55 14.027 12.750 8.486 1.00 0.00 N ATOM 0 H ARG A 55 8.646 7.881 6.688 1.00 0.00 H new ATOM 0 HA ARG A 55 8.278 10.247 4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.348 11.162 6.039 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.973 11.068 7.122 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.908 8.875 7.991 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.338 9.162 7.020 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.357 11.277 8.947 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.301 9.922 9.533 1.00 0.00 H new ATOM 0 HE ARG A 55 12.764 10.918 7.366 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.526 12.180 10.434 1.00 0.00 H new ATOM 0 HH12 ARG A 55 12.835 13.353 10.610 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.438 12.435 7.607 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.473 13.497 9.019 1.00 0.00 H new ATOM 689 N GLN A 56 9.860 7.631 4.429 1.00 0.00 N ATOM 690 CA GLN A 56 10.753 6.909 3.540 1.00 0.00 C ATOM 691 C GLN A 56 10.161 5.543 3.187 1.00 0.00 C ATOM 692 O GLN A 56 10.570 4.513 3.725 1.00 0.00 O ATOM 693 CB GLN A 56 12.128 6.752 4.201 1.00 0.00 C ATOM 694 CG GLN A 56 13.292 6.875 3.234 1.00 0.00 C ATOM 695 CD GLN A 56 14.168 5.640 3.224 1.00 0.00 C ATOM 696 OE1 GLN A 56 15.306 5.666 3.694 1.00 0.00 O ATOM 697 NE2 GLN A 56 13.640 4.546 2.689 1.00 0.00 N ATOM 0 H GLN A 56 9.181 7.044 4.913 1.00 0.00 H new ATOM 0 HA GLN A 56 10.873 7.475 2.616 1.00 0.00 H new ATOM 0 HB2 GLN A 56 12.234 7.507 4.980 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.176 5.779 4.691 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.909 7.053 2.229 1.00 0.00 H new ATOM 0 HG3 GLN A 56 13.895 7.742 3.504 1.00 0.00 H new ATOM 0 HE21 GLN A 56 12.693 4.569 2.311 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.181 3.682 2.656 1.00 0.00 H new ATOM 706 N ILE A 57 9.196 5.558 2.272 1.00 0.00 N ATOM 707 CA ILE A 57 8.519 4.340 1.813 1.00 0.00 C ATOM 708 C ILE A 57 8.120 4.466 0.340 1.00 0.00 C ATOM 709 O ILE A 57 8.000 5.574 -0.186 1.00 0.00 O ATOM 710 CB ILE A 57 7.241 4.047 2.641 1.00 0.00 C ATOM 711 CG1 ILE A 57 7.523 4.128 4.145 1.00 0.00 C ATOM 712 CG2 ILE A 57 6.664 2.683 2.285 1.00 0.00 C ATOM 713 CD1 ILE A 57 8.330 2.964 4.685 1.00 0.00 C ATOM 0 H ILE A 57 8.859 6.411 1.826 1.00 0.00 H new ATOM 0 HA ILE A 57 9.225 3.520 1.943 1.00 0.00 H new ATOM 0 HB ILE A 57 6.505 4.811 2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 57 8.057 5.055 4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.575 4.178 4.680 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.768 2.501 2.879 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.408 2.662 1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.403 1.909 2.495 1.00 0.00 H new ATOM 0 HD11 ILE A 57 8.487 3.096 5.756 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.790 2.034 4.509 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.295 2.924 4.179 1.00 0.00 H new ATOM 725 N ARG A 58 7.903 3.323 -0.315 1.00 0.00 N ATOM 726 CA ARG A 58 7.502 3.306 -1.722 1.00 0.00 C ATOM 727 C ARG A 58 6.741 2.024 -2.066 1.00 0.00 C ATOM 728 O ARG A 58 7.033 0.953 -1.530 1.00 0.00 O ATOM 729 CB ARG A 58 8.722 3.463 -2.638 1.00 0.00 C ATOM 730 CG ARG A 58 9.707 2.304 -2.574 1.00 0.00 C ATOM 731 CD ARG A 58 10.165 1.883 -3.963 1.00 0.00 C ATOM 732 NE ARG A 58 10.984 2.911 -4.609 1.00 0.00 N ATOM 733 CZ ARG A 58 12.313 3.002 -4.487 1.00 0.00 C ATOM 734 NH1 ARG A 58 12.987 2.127 -3.742 1.00 0.00 N ATOM 735 NH2 ARG A 58 12.971 3.975 -5.110 1.00 0.00 N ATOM 0 H ARG A 58 7.998 2.399 0.106 1.00 0.00 H new ATOM 0 HA ARG A 58 6.834 4.152 -1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 58 8.378 3.575 -3.666 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.244 4.383 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 58 10.572 2.593 -1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.241 1.457 -2.071 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.736 0.958 -3.891 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.294 1.672 -4.583 1.00 0.00 H new ATOM 0 HE ARG A 58 10.510 3.603 -5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 58 12.490 1.379 -3.258 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.000 2.205 -3.655 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.462 4.651 -5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.984 4.046 -5.018 1.00 0.00 H new ATOM 749 N PHE A 59 5.765 2.145 -2.966 1.00 0.00 N ATOM 750 CA PHE A 59 4.956 1.003 -3.389 1.00 0.00 C ATOM 751 C PHE A 59 5.142 0.722 -4.880 1.00 0.00 C ATOM 752 O PHE A 59 5.660 1.563 -5.619 1.00 0.00 O ATOM 753 CB PHE A 59 3.476 1.263 -3.093 1.00 0.00 C ATOM 754 CG PHE A 59 2.989 0.616 -1.826 1.00 0.00 C ATOM 755 CD1 PHE A 59 3.387 1.098 -0.589 1.00 0.00 C ATOM 756 CD2 PHE A 59 2.131 -0.472 -1.873 1.00 0.00 C ATOM 757 CE1 PHE A 59 2.939 0.506 0.577 1.00 0.00 C ATOM 758 CE2 PHE A 59 1.681 -1.068 -0.710 1.00 0.00 C ATOM 759 CZ PHE A 59 2.084 -0.578 0.516 1.00 0.00 C ATOM 0 H PHE A 59 5.515 3.025 -3.417 1.00 0.00 H new ATOM 0 HA PHE A 59 5.288 0.129 -2.828 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.311 2.339 -3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.878 0.899 -3.929 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.054 1.945 -0.536 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.811 -0.858 -2.829 1.00 0.00 H new ATOM 0 HE1 PHE A 59 3.257 0.890 1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 59 1.015 -1.916 -0.760 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.732 -1.041 1.426 1.00 0.00 H new ATOM 769 N ARG A 60 4.714 -0.465 -5.316 1.00 0.00 N ATOM 770 CA ARG A 60 4.831 -0.856 -6.719 1.00 0.00 C ATOM 771 C ARG A 60 3.693 -1.789 -7.128 1.00 0.00 C ATOM 772 O ARG A 60 3.539 -2.876 -6.569 1.00 0.00 O ATOM 773 CB ARG A 60 6.177 -1.537 -6.975 1.00 0.00 C ATOM 774 CG ARG A 60 7.319 -0.557 -7.183 1.00 0.00 C ATOM 775 CD ARG A 60 8.585 -1.258 -7.647 1.00 0.00 C ATOM 776 NE ARG A 60 9.168 -0.612 -8.823 1.00 0.00 N ATOM 777 CZ ARG A 60 9.709 0.611 -8.815 1.00 0.00 C ATOM 778 NH1 ARG A 60 9.739 1.331 -7.695 1.00 0.00 N ATOM 779 NH2 ARG A 60 10.222 1.115 -9.932 1.00 0.00 N ATOM 0 H ARG A 60 4.284 -1.170 -4.717 1.00 0.00 H new ATOM 0 HA ARG A 60 4.768 0.050 -7.322 1.00 0.00 H new ATOM 0 HB2 ARG A 60 6.414 -2.186 -6.132 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.091 -2.176 -7.854 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.027 0.191 -7.920 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.517 -0.027 -6.252 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.314 -1.263 -6.837 1.00 0.00 H new ATOM 0 HD3 ARG A 60 8.359 -2.299 -7.879 1.00 0.00 H new ATOM 0 HE ARG A 60 9.161 -1.126 -9.704 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.347 0.951 -6.833 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.154 2.263 -7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.203 0.569 -10.794 1.00 0.00 H new ATOM 0 HH22 ARG A 60 10.635 2.048 -9.928 1.00 0.00 H new ATOM 793 N PHE A 61 2.903 -1.359 -8.112 1.00 0.00 N ATOM 794 CA PHE A 61 1.783 -2.157 -8.605 1.00 0.00 C ATOM 795 C PHE A 61 2.228 -3.039 -9.770 1.00 0.00 C ATOM 796 O PHE A 61 2.252 -2.597 -10.920 1.00 0.00 O ATOM 797 CB PHE A 61 0.630 -1.244 -9.039 1.00 0.00 C ATOM 798 CG PHE A 61 -0.558 -1.984 -9.597 1.00 0.00 C ATOM 799 CD1 PHE A 61 -1.348 -2.775 -8.777 1.00 0.00 C ATOM 800 CD2 PHE A 61 -0.881 -1.889 -10.941 1.00 0.00 C ATOM 801 CE1 PHE A 61 -2.437 -3.455 -9.287 1.00 0.00 C ATOM 802 CE2 PHE A 61 -1.969 -2.567 -11.458 1.00 0.00 C ATOM 803 CZ PHE A 61 -2.747 -3.352 -10.630 1.00 0.00 C ATOM 0 H PHE A 61 3.019 -0.462 -8.583 1.00 0.00 H new ATOM 0 HA PHE A 61 1.434 -2.800 -7.797 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.307 -0.651 -8.183 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.996 -0.545 -9.791 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.109 -2.861 -7.727 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.275 -1.277 -11.593 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -3.045 -4.066 -8.637 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -2.210 -2.483 -12.507 1.00 0.00 H new ATOM 0 HZ PHE A 61 -3.596 -3.885 -11.031 1.00 0.00 H new ATOM 813 N ASP A 62 2.590 -4.286 -9.462 1.00 0.00 N ATOM 814 CA ASP A 62 3.047 -5.236 -10.480 1.00 0.00 C ATOM 815 C ASP A 62 4.240 -4.671 -11.261 1.00 0.00 C ATOM 816 O ASP A 62 4.339 -4.841 -12.480 1.00 0.00 O ATOM 817 CB ASP A 62 1.897 -5.587 -11.435 1.00 0.00 C ATOM 818 CG ASP A 62 1.090 -6.785 -10.967 1.00 0.00 C ATOM 819 OD1 ASP A 62 0.878 -6.922 -9.743 1.00 0.00 O ATOM 820 OD2 ASP A 62 0.668 -7.586 -11.828 1.00 0.00 O ATOM 0 H ASP A 62 2.576 -4.663 -8.514 1.00 0.00 H new ATOM 0 HA ASP A 62 3.374 -6.146 -9.976 1.00 0.00 H new ATOM 0 HB2 ASP A 62 1.236 -4.726 -11.533 1.00 0.00 H new ATOM 0 HB3 ASP A 62 2.303 -5.792 -12.426 1.00 0.00 H new ATOM 825 N GLY A 63 5.143 -3.998 -10.543 1.00 0.00 N ATOM 826 CA GLY A 63 6.319 -3.411 -11.167 1.00 0.00 C ATOM 827 C GLY A 63 6.070 -2.019 -11.734 1.00 0.00 C ATOM 828 O GLY A 63 6.813 -1.559 -12.603 1.00 0.00 O ATOM 0 H GLY A 63 5.078 -3.850 -9.536 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.123 -3.358 -10.433 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.662 -4.066 -11.968 1.00 0.00 H new ATOM 832 N GLN A 64 5.032 -1.341 -11.240 1.00 0.00 N ATOM 833 CA GLN A 64 4.705 0.003 -11.704 1.00 0.00 C ATOM 834 C GLN A 64 5.028 1.031 -10.624 1.00 0.00 C ATOM 835 O GLN A 64 4.411 1.025 -9.558 1.00 0.00 O ATOM 836 CB GLN A 64 3.224 0.101 -12.087 1.00 0.00 C ATOM 837 CG GLN A 64 2.805 -0.849 -13.198 1.00 0.00 C ATOM 838 CD GLN A 64 2.509 -0.130 -14.501 1.00 0.00 C ATOM 839 OE1 GLN A 64 3.130 -0.402 -15.527 1.00 0.00 O ATOM 840 NE2 GLN A 64 1.554 0.796 -14.466 1.00 0.00 N ATOM 0 H GLN A 64 4.406 -1.702 -10.520 1.00 0.00 H new ATOM 0 HA GLN A 64 5.309 0.212 -12.587 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.618 -0.100 -11.204 1.00 0.00 H new ATOM 0 HB3 GLN A 64 3.007 1.123 -12.397 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.596 -1.581 -13.363 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.920 -1.402 -12.883 1.00 0.00 H new ATOM 0 HE21 GLN A 64 1.064 0.990 -13.593 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.312 1.312 -15.312 1.00 0.00 H new ATOM 849 N PRO A 65 6.005 1.928 -10.885 1.00 0.00 N ATOM 850 CA PRO A 65 6.410 2.966 -9.927 1.00 0.00 C ATOM 851 C PRO A 65 5.228 3.812 -9.453 1.00 0.00 C ATOM 852 O PRO A 65 4.825 4.763 -10.127 1.00 0.00 O ATOM 853 CB PRO A 65 7.398 3.827 -10.725 1.00 0.00 C ATOM 854 CG PRO A 65 7.928 2.919 -11.778 1.00 0.00 C ATOM 855 CD PRO A 65 6.796 1.995 -12.132 1.00 0.00 C ATOM 0 HA PRO A 65 6.836 2.537 -9.020 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.903 4.694 -11.163 1.00 0.00 H new ATOM 0 HB3 PRO A 65 8.198 4.204 -10.088 1.00 0.00 H new ATOM 0 HG2 PRO A 65 8.259 3.483 -12.650 1.00 0.00 H new ATOM 0 HG3 PRO A 65 8.790 2.360 -11.414 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.205 2.383 -12.962 1.00 0.00 H new ATOM 0 HD3 PRO A 65 7.159 1.012 -12.431 1.00 0.00 H new ATOM 863 N ILE A 66 4.675 3.458 -8.293 1.00 0.00 N ATOM 864 CA ILE A 66 3.537 4.186 -7.734 1.00 0.00 C ATOM 865 C ILE A 66 3.915 4.890 -6.431 1.00 0.00 C ATOM 866 O ILE A 66 4.552 4.299 -5.556 1.00 0.00 O ATOM 867 CB ILE A 66 2.324 3.259 -7.482 1.00 0.00 C ATOM 868 CG1 ILE A 66 2.746 1.996 -6.725 1.00 0.00 C ATOM 869 CG2 ILE A 66 1.656 2.890 -8.799 1.00 0.00 C ATOM 870 CD1 ILE A 66 1.597 1.279 -6.049 1.00 0.00 C ATOM 0 H ILE A 66 4.995 2.674 -7.724 1.00 0.00 H new ATOM 0 HA ILE A 66 3.254 4.932 -8.476 1.00 0.00 H new ATOM 0 HB ILE A 66 1.607 3.800 -6.865 1.00 0.00 H new ATOM 0 HG12 ILE A 66 3.231 1.311 -7.421 1.00 0.00 H new ATOM 0 HG13 ILE A 66 3.488 2.265 -5.973 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.805 2.238 -8.605 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.313 3.796 -9.299 1.00 0.00 H new ATOM 0 HG23 ILE A 66 2.372 2.372 -9.437 1.00 0.00 H new ATOM 0 HD11 ILE A 66 1.973 0.395 -5.533 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.125 1.947 -5.328 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.865 0.978 -6.798 1.00 0.00 H new ATOM 882 N ASN A 67 3.519 6.157 -6.314 1.00 0.00 N ATOM 883 CA ASN A 67 3.812 6.954 -5.121 1.00 0.00 C ATOM 884 C ASN A 67 2.690 6.827 -4.090 1.00 0.00 C ATOM 885 O ASN A 67 1.671 6.182 -4.348 1.00 0.00 O ATOM 886 CB ASN A 67 4.004 8.428 -5.500 1.00 0.00 C ATOM 887 CG ASN A 67 5.328 8.685 -6.194 1.00 0.00 C ATOM 888 OD1 ASN A 67 6.396 8.521 -5.602 1.00 0.00 O ATOM 889 ND2 ASN A 67 5.267 9.089 -7.459 1.00 0.00 N ATOM 0 H ASN A 67 2.993 6.655 -7.032 1.00 0.00 H new ATOM 0 HA ASN A 67 4.733 6.574 -4.680 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.189 8.740 -6.153 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.945 9.041 -4.601 1.00 0.00 H new ATOM 0 HD21 ASN A 67 6.126 9.276 -7.977 1.00 0.00 H new ATOM 0 HD22 ASN A 67 4.361 9.212 -7.912 1.00 0.00 H new ATOM 896 N GLU A 68 2.878 7.449 -2.922 1.00 0.00 N ATOM 897 CA GLU A 68 1.870 7.405 -1.860 1.00 0.00 C ATOM 898 C GLU A 68 0.583 8.132 -2.275 1.00 0.00 C ATOM 899 O GLU A 68 -0.461 7.951 -1.652 1.00 0.00 O ATOM 900 CB GLU A 68 2.415 8.003 -0.554 1.00 0.00 C ATOM 901 CG GLU A 68 3.004 9.403 -0.698 1.00 0.00 C ATOM 902 CD GLU A 68 4.454 9.494 -0.248 1.00 0.00 C ATOM 903 OE1 GLU A 68 4.793 8.904 0.802 1.00 0.00 O ATOM 904 OE2 GLU A 68 5.250 10.161 -0.942 1.00 0.00 O ATOM 0 H GLU A 68 3.714 7.986 -2.689 1.00 0.00 H new ATOM 0 HA GLU A 68 1.630 6.356 -1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.610 8.035 0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 68 3.182 7.338 -0.157 1.00 0.00 H new ATOM 0 HG2 GLU A 68 2.934 9.714 -1.740 1.00 0.00 H new ATOM 0 HG3 GLU A 68 2.405 10.103 -0.116 1.00 0.00 H new ATOM 911 N THR A 69 0.655 8.950 -3.331 1.00 0.00 N ATOM 912 CA THR A 69 -0.514 9.688 -3.814 1.00 0.00 C ATOM 913 C THR A 69 -1.301 8.879 -4.854 1.00 0.00 C ATOM 914 O THR A 69 -1.894 9.448 -5.773 1.00 0.00 O ATOM 915 CB THR A 69 -0.080 11.031 -4.415 1.00 0.00 C ATOM 916 OG1 THR A 69 1.081 10.872 -5.213 1.00 0.00 O ATOM 917 CG2 THR A 69 0.223 12.085 -3.372 1.00 0.00 C ATOM 0 H THR A 69 1.508 9.116 -3.865 1.00 0.00 H new ATOM 0 HA THR A 69 -1.169 9.867 -2.962 1.00 0.00 H new ATOM 0 HB THR A 69 -0.928 11.366 -5.012 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.341 11.739 -5.589 1.00 0.00 H new ATOM 0 HG21 THR A 69 0.524 13.009 -3.865 1.00 0.00 H new ATOM 0 HG22 THR A 69 -0.667 12.268 -2.770 1.00 0.00 H new ATOM 0 HG23 THR A 69 1.031 11.738 -2.728 1.00 0.00 H new ATOM 925 N ASP A 70 -1.311 7.551 -4.706 1.00 0.00 N ATOM 926 CA ASP A 70 -2.032 6.685 -5.634 1.00 0.00 C ATOM 927 C ASP A 70 -3.538 6.770 -5.396 1.00 0.00 C ATOM 928 O ASP A 70 -3.978 7.109 -4.299 1.00 0.00 O ATOM 929 CB ASP A 70 -1.558 5.239 -5.493 1.00 0.00 C ATOM 930 CG ASP A 70 -1.487 4.525 -6.828 1.00 0.00 C ATOM 931 OD1 ASP A 70 -0.558 4.818 -7.609 1.00 0.00 O ATOM 932 OD2 ASP A 70 -2.365 3.678 -7.097 1.00 0.00 O ATOM 0 H ASP A 70 -0.829 7.057 -3.955 1.00 0.00 H new ATOM 0 HA ASP A 70 -1.823 7.026 -6.648 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -0.574 5.225 -5.023 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.235 4.700 -4.830 1.00 0.00 H new ATOM 937 N THR A 71 -4.321 6.459 -6.431 1.00 0.00 N ATOM 938 CA THR A 71 -5.784 6.500 -6.338 1.00 0.00 C ATOM 939 C THR A 71 -6.441 5.781 -7.522 1.00 0.00 C ATOM 940 O THR A 71 -7.223 4.852 -7.321 1.00 0.00 O ATOM 941 CB THR A 71 -6.304 7.948 -6.252 1.00 0.00 C ATOM 942 OG1 THR A 71 -5.247 8.894 -6.343 1.00 0.00 O ATOM 943 CG2 THR A 71 -7.066 8.228 -4.973 1.00 0.00 C ATOM 0 H THR A 71 -3.967 6.176 -7.345 1.00 0.00 H new ATOM 0 HA THR A 71 -6.057 5.979 -5.420 1.00 0.00 H new ATOM 0 HB THR A 71 -6.981 8.053 -7.100 1.00 0.00 H new ATOM 0 HG1 THR A 71 -5.614 9.801 -6.286 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.406 9.263 -4.972 1.00 0.00 H new ATOM 0 HG22 THR A 71 -7.927 7.563 -4.910 1.00 0.00 H new ATOM 0 HG23 THR A 71 -6.413 8.059 -4.116 1.00 0.00 H new ATOM 951 N PRO A 72 -6.143 6.197 -8.777 1.00 0.00 N ATOM 952 CA PRO A 72 -6.725 5.573 -9.975 1.00 0.00 C ATOM 953 C PRO A 72 -6.678 4.043 -9.940 1.00 0.00 C ATOM 954 O PRO A 72 -7.705 3.384 -10.103 1.00 0.00 O ATOM 955 CB PRO A 72 -5.853 6.110 -11.108 1.00 0.00 C ATOM 956 CG PRO A 72 -5.385 7.437 -10.623 1.00 0.00 C ATOM 957 CD PRO A 72 -5.228 7.306 -9.130 1.00 0.00 C ATOM 0 HA PRO A 72 -7.784 5.810 -10.076 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.015 5.444 -11.313 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -6.420 6.204 -12.034 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -4.440 7.712 -11.091 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -6.103 8.218 -10.872 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -4.198 7.079 -8.854 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -5.500 8.228 -8.616 1.00 0.00 H new ATOM 965 N ALA A 73 -5.485 3.486 -9.720 1.00 0.00 N ATOM 966 CA ALA A 73 -5.316 2.034 -9.658 1.00 0.00 C ATOM 967 C ALA A 73 -6.110 1.439 -8.499 1.00 0.00 C ATOM 968 O ALA A 73 -6.785 0.419 -8.655 1.00 0.00 O ATOM 969 CB ALA A 73 -3.842 1.670 -9.534 1.00 0.00 C ATOM 0 H ALA A 73 -4.625 4.017 -9.582 1.00 0.00 H new ATOM 0 HA ALA A 73 -5.701 1.612 -10.586 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -3.737 0.586 -9.489 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.299 2.052 -10.399 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -3.433 2.112 -8.625 1.00 0.00 H new ATOM 975 N GLN A 74 -6.031 2.091 -7.340 1.00 0.00 N ATOM 976 CA GLN A 74 -6.749 1.637 -6.152 1.00 0.00 C ATOM 977 C GLN A 74 -8.262 1.619 -6.394 1.00 0.00 C ATOM 978 O GLN A 74 -8.973 0.776 -5.845 1.00 0.00 O ATOM 979 CB GLN A 74 -6.414 2.532 -4.958 1.00 0.00 C ATOM 980 CG GLN A 74 -6.937 1.993 -3.634 1.00 0.00 C ATOM 981 CD GLN A 74 -5.947 2.163 -2.499 1.00 0.00 C ATOM 982 OE1 GLN A 74 -5.352 1.194 -2.028 1.00 0.00 O ATOM 983 NE2 GLN A 74 -5.768 3.398 -2.049 1.00 0.00 N ATOM 0 H GLN A 74 -5.477 2.936 -7.199 1.00 0.00 H new ATOM 0 HA GLN A 74 -6.430 0.618 -5.932 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -5.332 2.648 -4.893 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -6.832 3.524 -5.128 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -7.865 2.504 -3.380 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -7.176 0.935 -3.746 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -6.282 4.173 -2.468 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -5.117 3.573 -1.284 1.00 0.00 H new ATOM 992 N LEU A 75 -8.747 2.543 -7.228 1.00 0.00 N ATOM 993 CA LEU A 75 -10.170 2.619 -7.550 1.00 0.00 C ATOM 994 C LEU A 75 -10.547 1.545 -8.568 1.00 0.00 C ATOM 995 O LEU A 75 -11.657 1.014 -8.539 1.00 0.00 O ATOM 996 CB LEU A 75 -10.523 4.004 -8.099 1.00 0.00 C ATOM 997 CG LEU A 75 -11.479 4.826 -7.229 1.00 0.00 C ATOM 998 CD1 LEU A 75 -11.338 6.312 -7.531 1.00 0.00 C ATOM 999 CD2 LEU A 75 -12.916 4.366 -7.440 1.00 0.00 C ATOM 0 H LEU A 75 -8.173 3.248 -7.691 1.00 0.00 H new ATOM 0 HA LEU A 75 -10.735 2.449 -6.634 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -9.601 4.570 -8.233 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -10.969 3.883 -9.086 1.00 0.00 H new ATOM 0 HG LEU A 75 -11.217 4.667 -6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -12.026 6.878 -6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -10.315 6.629 -7.327 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -11.572 6.494 -8.580 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -13.583 4.959 -6.815 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -13.189 4.495 -8.487 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -13.005 3.314 -7.169 1.00 0.00 H new ATOM 1011 N GLU A 76 -9.611 1.226 -9.465 1.00 0.00 N ATOM 1012 CA GLU A 76 -9.842 0.209 -10.487 1.00 0.00 C ATOM 1013 C GLU A 76 -10.182 -1.138 -9.845 1.00 0.00 C ATOM 1014 O GLU A 76 -11.069 -1.851 -10.313 1.00 0.00 O ATOM 1015 CB GLU A 76 -8.609 0.059 -11.384 1.00 0.00 C ATOM 1016 CG GLU A 76 -8.851 0.464 -12.829 1.00 0.00 C ATOM 1017 CD GLU A 76 -8.187 1.780 -13.183 1.00 0.00 C ATOM 1018 OE1 GLU A 76 -8.784 2.842 -12.905 1.00 0.00 O ATOM 1019 OE2 GLU A 76 -7.070 1.749 -13.740 1.00 0.00 O ATOM 0 H GLU A 76 -8.688 1.658 -9.502 1.00 0.00 H new ATOM 0 HA GLU A 76 -10.687 0.530 -11.096 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.799 0.664 -10.977 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.276 -0.978 -11.358 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.476 -0.318 -13.490 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.924 0.543 -13.006 1.00 0.00 H new ATOM 1026 N MET A 77 -9.469 -1.474 -8.770 1.00 0.00 N ATOM 1027 CA MET A 77 -9.689 -2.732 -8.058 1.00 0.00 C ATOM 1028 C MET A 77 -11.007 -2.705 -7.279 1.00 0.00 C ATOM 1029 O MET A 77 -11.756 -1.728 -7.340 1.00 0.00 O ATOM 1030 CB MET A 77 -8.518 -3.006 -7.110 1.00 0.00 C ATOM 1031 CG MET A 77 -7.509 -3.999 -7.664 1.00 0.00 C ATOM 1032 SD MET A 77 -6.780 -3.452 -9.221 1.00 0.00 S ATOM 1033 CE MET A 77 -6.420 -5.025 -9.996 1.00 0.00 C ATOM 0 H MET A 77 -8.733 -0.891 -8.373 1.00 0.00 H new ATOM 0 HA MET A 77 -9.751 -3.534 -8.793 1.00 0.00 H new ATOM 0 HB2 MET A 77 -8.010 -2.067 -6.892 1.00 0.00 H new ATOM 0 HB3 MET A 77 -8.907 -3.384 -6.165 1.00 0.00 H new ATOM 0 HG2 MET A 77 -6.717 -4.154 -6.931 1.00 0.00 H new ATOM 0 HG3 MET A 77 -7.997 -4.962 -7.814 1.00 0.00 H new ATOM 0 HE1 MET A 77 -5.964 -4.854 -10.971 1.00 0.00 H new ATOM 0 HE2 MET A 77 -5.732 -5.591 -9.368 1.00 0.00 H new ATOM 0 HE3 MET A 77 -7.344 -5.589 -10.122 1.00 0.00 H new ATOM 1043 N GLU A 78 -11.285 -3.784 -6.544 1.00 0.00 N ATOM 1044 CA GLU A 78 -12.516 -3.872 -5.756 1.00 0.00 C ATOM 1045 C GLU A 78 -12.309 -4.702 -4.487 1.00 0.00 C ATOM 1046 O GLU A 78 -12.510 -4.206 -3.378 1.00 0.00 O ATOM 1047 CB GLU A 78 -13.667 -4.455 -6.594 1.00 0.00 C ATOM 1048 CG GLU A 78 -13.271 -5.633 -7.481 1.00 0.00 C ATOM 1049 CD GLU A 78 -14.236 -5.865 -8.634 1.00 0.00 C ATOM 1050 OE1 GLU A 78 -14.779 -4.875 -9.172 1.00 0.00 O ATOM 1051 OE2 GLU A 78 -14.445 -7.040 -9.003 1.00 0.00 O ATOM 0 H GLU A 78 -10.680 -4.603 -6.478 1.00 0.00 H new ATOM 0 HA GLU A 78 -12.784 -2.859 -5.457 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -14.463 -4.774 -5.922 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -14.078 -3.665 -7.223 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -12.272 -5.459 -7.881 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -13.218 -6.536 -6.873 1.00 0.00 H new ATOM 1058 N ASP A 79 -11.911 -5.964 -4.652 1.00 0.00 N ATOM 1059 CA ASP A 79 -11.685 -6.850 -3.512 1.00 0.00 C ATOM 1060 C ASP A 79 -10.404 -7.671 -3.680 1.00 0.00 C ATOM 1061 O ASP A 79 -10.258 -8.735 -3.074 1.00 0.00 O ATOM 1062 CB ASP A 79 -12.888 -7.778 -3.331 1.00 0.00 C ATOM 1063 CG ASP A 79 -14.024 -7.100 -2.591 1.00 0.00 C ATOM 1064 OD1 ASP A 79 -14.872 -6.469 -3.257 1.00 0.00 O ATOM 1065 OD2 ASP A 79 -14.061 -7.192 -1.346 1.00 0.00 O ATOM 0 H ASP A 79 -11.739 -6.394 -5.561 1.00 0.00 H new ATOM 0 HA ASP A 79 -11.565 -6.231 -2.623 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -13.239 -8.110 -4.308 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -12.579 -8.668 -2.783 1.00 0.00 H new ATOM 1070 N GLU A 80 -9.476 -7.169 -4.497 1.00 0.00 N ATOM 1071 CA GLU A 80 -8.212 -7.860 -4.736 1.00 0.00 C ATOM 1072 C GLU A 80 -7.198 -6.944 -5.419 1.00 0.00 C ATOM 1073 O GLU A 80 -7.171 -6.837 -6.647 1.00 0.00 O ATOM 1074 CB GLU A 80 -8.446 -9.109 -5.588 1.00 0.00 C ATOM 1075 CG GLU A 80 -8.311 -10.407 -4.809 1.00 0.00 C ATOM 1076 CD GLU A 80 -9.242 -11.489 -5.318 1.00 0.00 C ATOM 1077 OE1 GLU A 80 -10.459 -11.398 -5.052 1.00 0.00 O ATOM 1078 OE2 GLU A 80 -8.754 -12.425 -5.983 1.00 0.00 O ATOM 0 H GLU A 80 -9.577 -6.289 -5.002 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.804 -8.155 -3.769 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.443 -9.059 -6.026 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -7.735 -9.114 -6.414 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.281 -10.759 -4.872 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -8.520 -10.218 -3.756 1.00 0.00 H new ATOM 1085 N ASP A 81 -6.360 -6.293 -4.616 1.00 0.00 N ATOM 1086 CA ASP A 81 -5.338 -5.396 -5.145 1.00 0.00 C ATOM 1087 C ASP A 81 -3.944 -5.851 -4.712 1.00 0.00 C ATOM 1088 O ASP A 81 -3.583 -5.748 -3.537 1.00 0.00 O ATOM 1089 CB ASP A 81 -5.608 -3.956 -4.688 1.00 0.00 C ATOM 1090 CG ASP A 81 -4.783 -2.925 -5.443 1.00 0.00 C ATOM 1091 OD1 ASP A 81 -3.667 -3.260 -5.894 1.00 0.00 O ATOM 1092 OD2 ASP A 81 -5.257 -1.778 -5.584 1.00 0.00 O ATOM 0 H ASP A 81 -6.369 -6.370 -3.599 1.00 0.00 H new ATOM 0 HA ASP A 81 -5.379 -5.426 -6.234 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -6.667 -3.732 -4.819 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -5.395 -3.873 -3.622 1.00 0.00 H new ATOM 1097 N THR A 82 -3.170 -6.362 -5.673 1.00 0.00 N ATOM 1098 CA THR A 82 -1.816 -6.846 -5.400 1.00 0.00 C ATOM 1099 C THR A 82 -0.778 -5.746 -5.611 1.00 0.00 C ATOM 1100 O THR A 82 -0.706 -5.140 -6.683 1.00 0.00 O ATOM 1101 CB THR A 82 -1.480 -8.051 -6.289 1.00 0.00 C ATOM 1102 OG1 THR A 82 -2.071 -7.920 -7.572 1.00 0.00 O ATOM 1103 CG2 THR A 82 -1.933 -9.375 -5.707 1.00 0.00 C ATOM 0 H THR A 82 -3.459 -6.451 -6.647 1.00 0.00 H new ATOM 0 HA THR A 82 -1.785 -7.153 -4.355 1.00 0.00 H new ATOM 0 HB THR A 82 -0.392 -8.056 -6.358 1.00 0.00 H new ATOM 0 HG1 THR A 82 -1.840 -8.699 -8.119 1.00 0.00 H new ATOM 0 HG21 THR A 82 -1.663 -10.183 -6.387 1.00 0.00 H new ATOM 0 HG22 THR A 82 -1.448 -9.534 -4.744 1.00 0.00 H new ATOM 0 HG23 THR A 82 -3.014 -9.361 -5.570 1.00 0.00 H new ATOM 1111 N ILE A 83 0.031 -5.500 -4.581 1.00 0.00 N ATOM 1112 CA ILE A 83 1.073 -4.476 -4.649 1.00 0.00 C ATOM 1113 C ILE A 83 2.313 -4.888 -3.853 1.00 0.00 C ATOM 1114 O ILE A 83 2.208 -5.555 -2.821 1.00 0.00 O ATOM 1115 CB ILE A 83 0.570 -3.106 -4.134 1.00 0.00 C ATOM 1116 CG1 ILE A 83 -0.653 -3.270 -3.221 1.00 0.00 C ATOM 1117 CG2 ILE A 83 0.246 -2.190 -5.306 1.00 0.00 C ATOM 1118 CD1 ILE A 83 -0.338 -3.943 -1.902 1.00 0.00 C ATOM 0 H ILE A 83 -0.015 -5.995 -3.690 1.00 0.00 H new ATOM 0 HA ILE A 83 1.339 -4.377 -5.702 1.00 0.00 H new ATOM 0 HB ILE A 83 1.366 -2.652 -3.544 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -1.084 -2.288 -3.025 1.00 0.00 H new ATOM 0 HG13 ILE A 83 -1.411 -3.852 -3.744 1.00 0.00 H new ATOM 0 HG21 ILE A 83 -0.107 -1.230 -4.930 1.00 0.00 H new ATOM 0 HG22 ILE A 83 1.142 -2.037 -5.907 1.00 0.00 H new ATOM 0 HG23 ILE A 83 -0.530 -2.646 -5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 83 -1.249 -4.025 -1.309 1.00 0.00 H new ATOM 0 HD12 ILE A 83 0.065 -4.939 -2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 83 0.397 -3.350 -1.358 1.00 0.00 H new ATOM 1130 N ASP A 84 3.487 -4.481 -4.345 1.00 0.00 N ATOM 1131 CA ASP A 84 4.757 -4.802 -3.695 1.00 0.00 C ATOM 1132 C ASP A 84 5.375 -3.557 -3.061 1.00 0.00 C ATOM 1133 O ASP A 84 5.881 -2.679 -3.765 1.00 0.00 O ATOM 1134 CB ASP A 84 5.741 -5.399 -4.706 1.00 0.00 C ATOM 1135 CG ASP A 84 5.192 -6.626 -5.406 1.00 0.00 C ATOM 1136 OD1 ASP A 84 4.500 -6.464 -6.433 1.00 0.00 O ATOM 1137 OD2 ASP A 84 5.457 -7.750 -4.928 1.00 0.00 O ATOM 0 H ASP A 84 3.582 -3.926 -5.196 1.00 0.00 H new ATOM 0 HA ASP A 84 4.555 -5.534 -2.913 1.00 0.00 H new ATOM 0 HB2 ASP A 84 5.993 -4.644 -5.451 1.00 0.00 H new ATOM 0 HB3 ASP A 84 6.666 -5.662 -4.194 1.00 0.00 H new ATOM 1142 N VAL A 85 5.338 -3.486 -1.732 1.00 0.00 N ATOM 1143 CA VAL A 85 5.901 -2.346 -1.013 1.00 0.00 C ATOM 1144 C VAL A 85 7.417 -2.478 -0.870 1.00 0.00 C ATOM 1145 O VAL A 85 7.919 -3.364 -0.175 1.00 0.00 O ATOM 1146 CB VAL A 85 5.252 -2.165 0.379 1.00 0.00 C ATOM 1147 CG1 VAL A 85 5.464 -3.394 1.253 1.00 0.00 C ATOM 1148 CG2 VAL A 85 5.792 -0.914 1.059 1.00 0.00 C ATOM 0 H VAL A 85 4.926 -4.202 -1.133 1.00 0.00 H new ATOM 0 HA VAL A 85 5.680 -1.459 -1.606 1.00 0.00 H new ATOM 0 HB VAL A 85 4.178 -2.044 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 85 4.996 -3.235 2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 85 5.016 -4.264 0.773 1.00 0.00 H new ATOM 0 HG13 VAL A 85 6.532 -3.564 1.388 1.00 0.00 H new ATOM 0 HG21 VAL A 85 5.325 -0.801 2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 85 6.872 -1.003 1.180 1.00 0.00 H new ATOM 0 HG23 VAL A 85 5.566 -0.041 0.447 1.00 0.00 H new ATOM 1158 N PHE A 86 8.138 -1.587 -1.544 1.00 0.00 N ATOM 1159 CA PHE A 86 9.598 -1.588 -1.511 1.00 0.00 C ATOM 1160 C PHE A 86 10.122 -0.593 -0.476 1.00 0.00 C ATOM 1161 O PHE A 86 9.413 0.332 -0.075 1.00 0.00 O ATOM 1162 CB PHE A 86 10.152 -1.250 -2.896 1.00 0.00 C ATOM 1163 CG PHE A 86 10.299 -2.448 -3.795 1.00 0.00 C ATOM 1164 CD1 PHE A 86 9.211 -3.261 -4.078 1.00 0.00 C ATOM 1165 CD2 PHE A 86 11.527 -2.763 -4.353 1.00 0.00 C ATOM 1166 CE1 PHE A 86 9.346 -4.361 -4.904 1.00 0.00 C ATOM 1167 CE2 PHE A 86 11.668 -3.862 -5.178 1.00 0.00 C ATOM 1168 CZ PHE A 86 10.577 -4.663 -5.453 1.00 0.00 C ATOM 0 H PHE A 86 7.733 -0.851 -2.123 1.00 0.00 H new ATOM 0 HA PHE A 86 9.934 -2.584 -1.225 1.00 0.00 H new ATOM 0 HB2 PHE A 86 9.493 -0.526 -3.375 1.00 0.00 H new ATOM 0 HB3 PHE A 86 11.124 -0.770 -2.782 1.00 0.00 H new ATOM 0 HD1 PHE A 86 8.247 -3.032 -3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 86 12.385 -2.142 -4.141 1.00 0.00 H new ATOM 0 HE1 PHE A 86 8.490 -4.983 -5.120 1.00 0.00 H new ATOM 0 HE2 PHE A 86 12.631 -4.095 -5.608 1.00 0.00 H new ATOM 0 HZ PHE A 86 10.686 -5.524 -6.096 1.00 0.00 H new ATOM 1178 N GLN A 87 11.366 -0.795 -0.036 1.00 0.00 N ATOM 1179 CA GLN A 87 11.975 0.079 0.964 1.00 0.00 C ATOM 1180 C GLN A 87 13.440 0.377 0.639 1.00 0.00 C ATOM 1181 O GLN A 87 14.125 -0.431 0.009 1.00 0.00 O ATOM 1182 CB GLN A 87 11.870 -0.567 2.349 1.00 0.00 C ATOM 1183 CG GLN A 87 10.525 -0.339 3.021 1.00 0.00 C ATOM 1184 CD GLN A 87 9.768 -1.630 3.294 1.00 0.00 C ATOM 1185 OE1 GLN A 87 9.256 -1.835 4.393 1.00 0.00 O ATOM 1186 NE2 GLN A 87 9.689 -2.507 2.297 1.00 0.00 N ATOM 0 H GLN A 87 11.968 -1.554 -0.356 1.00 0.00 H new ATOM 0 HA GLN A 87 11.434 1.025 0.956 1.00 0.00 H new ATOM 0 HB2 GLN A 87 12.044 -1.639 2.256 1.00 0.00 H new ATOM 0 HB3 GLN A 87 12.659 -0.170 2.988 1.00 0.00 H new ATOM 0 HG2 GLN A 87 10.680 0.190 3.961 1.00 0.00 H new ATOM 0 HG3 GLN A 87 9.915 0.306 2.389 1.00 0.00 H new ATOM 0 HE21 GLN A 87 10.127 -2.300 1.400 1.00 0.00 H new ATOM 0 HE22 GLN A 87 9.190 -3.387 2.430 1.00 0.00 H new ATOM 1195 N GLN A 88 13.910 1.545 1.082 1.00 0.00 N ATOM 1196 CA GLN A 88 15.293 1.962 0.850 1.00 0.00 C ATOM 1197 C GLN A 88 16.044 2.128 2.171 1.00 0.00 C ATOM 1198 O GLN A 88 15.433 2.331 3.221 1.00 0.00 O ATOM 1199 CB GLN A 88 15.327 3.274 0.063 1.00 0.00 C ATOM 1200 CG GLN A 88 15.062 3.097 -1.423 1.00 0.00 C ATOM 1201 CD GLN A 88 15.339 4.354 -2.228 1.00 0.00 C ATOM 1202 OE1 GLN A 88 16.259 4.389 -3.046 1.00 0.00 O ATOM 1203 NE2 GLN A 88 14.543 5.395 -2.005 1.00 0.00 N ATOM 0 H GLN A 88 13.351 2.220 1.604 1.00 0.00 H new ATOM 0 HA GLN A 88 15.787 1.183 0.269 1.00 0.00 H new ATOM 0 HB2 GLN A 88 14.585 3.956 0.477 1.00 0.00 H new ATOM 0 HB3 GLN A 88 16.302 3.743 0.197 1.00 0.00 H new ATOM 0 HG2 GLN A 88 15.682 2.285 -1.803 1.00 0.00 H new ATOM 0 HG3 GLN A 88 14.023 2.800 -1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 88 13.792 5.325 -1.318 1.00 0.00 H new ATOM 0 HE22 GLN A 88 14.683 6.264 -2.520 1.00 0.00 H new ATOM 1212 N GLN A 89 17.376 2.043 2.105 1.00 0.00 N ATOM 1213 CA GLN A 89 18.227 2.181 3.289 1.00 0.00 C ATOM 1214 C GLN A 89 17.904 1.106 4.328 1.00 0.00 C ATOM 1215 O GLN A 89 18.034 1.329 5.533 1.00 0.00 O ATOM 1216 CB GLN A 89 18.076 3.580 3.902 1.00 0.00 C ATOM 1217 CG GLN A 89 18.224 4.705 2.889 1.00 0.00 C ATOM 1218 CD GLN A 89 18.871 5.947 3.472 1.00 0.00 C ATOM 1219 OE1 GLN A 89 19.805 5.861 4.271 1.00 0.00 O ATOM 1220 NE2 GLN A 89 18.379 7.114 3.071 1.00 0.00 N ATOM 0 H GLN A 89 17.890 1.878 1.239 1.00 0.00 H new ATOM 0 HA GLN A 89 19.262 2.048 2.975 1.00 0.00 H new ATOM 0 HB2 GLN A 89 17.098 3.656 4.378 1.00 0.00 H new ATOM 0 HB3 GLN A 89 18.822 3.707 4.686 1.00 0.00 H new ATOM 0 HG2 GLN A 89 18.820 4.352 2.047 1.00 0.00 H new ATOM 0 HG3 GLN A 89 17.241 4.965 2.496 1.00 0.00 H new ATOM 0 HE21 GLN A 89 17.605 7.140 2.408 1.00 0.00 H new ATOM 0 HE22 GLN A 89 18.776 7.984 3.426 1.00 0.00 H new ATOM 1229 N THR A 90 17.487 -0.067 3.845 1.00 0.00 N ATOM 1230 CA THR A 90 17.147 -1.188 4.720 1.00 0.00 C ATOM 1231 C THR A 90 17.585 -2.513 4.096 1.00 0.00 C ATOM 1232 O THR A 90 18.293 -3.300 4.728 1.00 0.00 O ATOM 1233 CB THR A 90 15.639 -1.225 5.010 1.00 0.00 C ATOM 1234 OG1 THR A 90 15.070 0.075 4.966 1.00 0.00 O ATOM 1235 CG2 THR A 90 15.309 -1.825 6.361 1.00 0.00 C ATOM 0 H THR A 90 17.377 -0.264 2.850 1.00 0.00 H new ATOM 0 HA THR A 90 17.679 -1.045 5.661 1.00 0.00 H new ATOM 0 HB THR A 90 15.217 -1.857 4.229 1.00 0.00 H new ATOM 0 HG1 THR A 90 14.110 0.018 5.153 1.00 0.00 H new ATOM 0 HG21 THR A 90 14.229 -1.823 6.506 1.00 0.00 H new ATOM 0 HG22 THR A 90 15.679 -2.849 6.404 1.00 0.00 H new ATOM 0 HG23 THR A 90 15.782 -1.235 7.146 1.00 0.00 H new ATOM 1243 N GLY A 91 17.159 -2.748 2.852 1.00 0.00 N ATOM 1244 CA GLY A 91 17.512 -3.972 2.154 1.00 0.00 C ATOM 1245 C GLY A 91 18.035 -3.707 0.753 1.00 0.00 C ATOM 1246 O GLY A 91 17.254 -3.520 -0.182 1.00 0.00 O ATOM 0 H GLY A 91 16.573 -2.107 2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 91 18.269 -4.509 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 91 16.637 -4.620 2.096 1.00 0.00 H new ATOM 1250 N GLY A 92 19.362 -3.688 0.613 1.00 0.00 N ATOM 1251 CA GLY A 92 19.980 -3.443 -0.682 1.00 0.00 C ATOM 1252 C GLY A 92 21.209 -4.303 -0.923 1.00 0.00 C ATOM 1253 O GLY A 92 21.344 -5.357 -0.263 1.00 0.00 O ATOM 0 H GLY A 92 20.021 -3.839 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 92 19.250 -3.633 -1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 92 20.259 -2.392 -0.753 1.00 0.00 H new TER 1257 GLY A 92