USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 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 Set 1.1: A 22 THR OG1 : rot -143:sc= 0.818 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.944 K(o=1.8,f=0.44) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 129:sc= 1.17 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 172:sc= 0.994 USER MOD Single : A 1 MET CE :methyl 176:sc=-9.5e-05 (180deg=-0.0214) USER MOD Single : A 1 MET N :NH3+ -159:sc= 2.46 (180deg=2.19) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -121:sc= 0.65 (180deg=0.185) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 1.53 (180deg=-0.388) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 1.27 (180deg=0.98) USER MOD Single : A 31 GLN : amide:sc= -0.0155 K(o=-0.016,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 41 GLN : amide:sc= 0.0655 K(o=0.065,f=-7.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 55 THR OG1 : rot -51:sc= 1.03 USER MOD Single : A 57 SER OG : rot -46:sc= 0.0343 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.444 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.677 K(o=-0.68,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.990 -7.314 -5.423 1.00 9.67 N ATOM 2 CA MET A 1 11.011 -7.370 -3.945 1.00 10.38 C ATOM 3 C MET A 1 9.641 -7.855 -3.374 1.00 9.62 C ATOM 4 O MET A 1 8.542 -7.466 -3.868 1.00 9.62 O ATOM 5 CB MET A 1 11.354 -5.878 -3.488 1.00 13.77 C ATOM 6 CG MET A 1 11.882 -5.706 -2.049 1.00 16.29 C ATOM 7 SD MET A 1 12.617 -4.001 -1.839 1.00 17.17 S ATOM 8 CE MET A 1 11.029 -3.219 -1.490 1.00 16.11 C ATOM 0 H1 MET A 1 11.964 -7.342 -5.785 1.00 9.67 H new ATOM 0 H2 MET A 1 10.459 -8.128 -5.794 1.00 9.67 H new ATOM 0 H3 MET A 1 10.531 -6.433 -5.731 1.00 9.67 H new ATOM 0 HA MET A 1 11.743 -8.085 -3.569 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.097 -5.472 -4.175 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.454 -5.272 -3.597 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.071 -5.852 -1.335 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.635 -6.465 -1.836 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.186 -2.168 -1.248 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.385 -3.297 -2.366 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.555 -3.719 -0.645 1.00 16.11 H new ATOM 20 N GLN A 2 9.657 -8.783 -2.381 1.00 9.27 N ATOM 21 CA GLN A 2 8.463 -9.235 -1.628 1.00 9.07 C ATOM 22 C GLN A 2 8.181 -8.343 -0.435 1.00 8.72 C ATOM 23 O GLN A 2 9.098 -7.982 0.307 1.00 8.22 O ATOM 24 CB GLN A 2 8.579 -10.758 -1.316 1.00 14.46 C ATOM 25 CG GLN A 2 7.295 -11.324 -0.691 1.00 17.01 C ATOM 26 CD GLN A 2 7.400 -12.839 -0.748 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.995 -13.546 0.094 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.847 -13.465 -1.822 1.00 19.49 N ATOM 0 H GLN A 2 10.515 -9.244 -2.079 1.00 9.27 H new ATOM 0 HA GLN A 2 7.570 -9.127 -2.244 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.802 -11.299 -2.236 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.415 -10.925 -0.637 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.186 -10.984 0.339 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.417 -10.978 -1.236 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.353 -12.922 -2.530 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.926 -14.477 -1.919 1.00 19.49 H new ATOM 37 N ILE A 3 6.905 -7.947 -0.232 1.00 5.87 N ATOM 38 CA ILE A 3 6.354 -7.213 0.833 1.00 5.07 C ATOM 39 C ILE A 3 5.000 -7.815 1.236 1.00 4.01 C ATOM 40 O ILE A 3 4.401 -8.614 0.453 1.00 4.61 O ATOM 41 CB ILE A 3 6.214 -5.699 0.701 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.433 -5.435 -0.602 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.601 -5.041 0.671 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.908 -3.968 -0.580 1.00 10.83 C ATOM 0 H ILE A 3 6.186 -8.183 -0.915 1.00 5.87 H new ATOM 0 HA ILE A 3 7.121 -7.316 1.600 1.00 5.07 H new ATOM 0 HB ILE A 3 5.681 -5.271 1.550 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.077 -5.593 -1.467 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.601 -6.133 -0.692 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.489 -3.961 0.577 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.133 -5.271 1.594 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.167 -5.423 -0.179 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.353 -3.766 -1.496 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.252 -3.829 0.280 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.751 -3.281 -0.508 1.00 10.83 H new ATOM 56 N PHE A 4 4.521 -7.440 2.427 1.00 4.55 N ATOM 57 CA PHE A 4 3.292 -7.901 3.116 1.00 4.68 C ATOM 58 C PHE A 4 2.414 -6.789 3.554 1.00 5.30 C ATOM 59 O PHE A 4 2.843 -5.881 4.219 1.00 5.58 O ATOM 60 CB PHE A 4 3.607 -8.812 4.327 1.00 4.83 C ATOM 61 CG PHE A 4 4.587 -9.861 3.886 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.208 -10.997 3.143 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.921 -9.842 4.396 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.137 -11.962 2.785 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.850 -10.799 4.021 1.00 10.61 C ATOM 66 CZ PHE A 4 6.486 -11.777 3.122 1.00 8.90 C ATOM 0 H PHE A 4 5.019 -6.748 2.988 1.00 4.55 H new ATOM 0 HA PHE A 4 2.753 -8.479 2.366 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.022 -8.225 5.146 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.694 -9.278 4.699 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.176 -11.118 2.847 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.212 -9.066 5.088 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.825 -12.848 2.252 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.850 -10.778 4.429 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.243 -12.404 2.675 1.00 8.90 H new ATOM 76 N VAL A 5 1.118 -6.788 3.120 1.00 4.44 N ATOM 77 CA VAL A 5 0.133 -5.734 3.387 1.00 3.87 C ATOM 78 C VAL A 5 -0.966 -6.293 4.180 1.00 4.93 C ATOM 79 O VAL A 5 -1.703 -7.192 3.767 1.00 6.84 O ATOM 80 CB VAL A 5 -0.354 -5.130 2.085 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.180 -3.873 2.314 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.833 -4.735 1.295 1.00 9.13 C ATOM 0 H VAL A 5 0.735 -7.550 2.560 1.00 4.44 H new ATOM 0 HA VAL A 5 0.592 -4.929 3.961 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.973 -5.870 1.578 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.508 -3.474 1.354 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.051 -4.116 2.923 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.573 -3.128 2.829 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.512 -4.296 0.350 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.416 -4.004 1.855 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.447 -5.614 1.097 1.00 9.13 H new ATOM 92 N LYS A 6 -1.156 -5.746 5.390 1.00 6.04 N ATOM 93 CA LYS A 6 -2.190 -6.146 6.311 1.00 6.12 C ATOM 94 C LYS A 6 -3.510 -5.441 6.046 1.00 6.57 C ATOM 95 O LYS A 6 -3.601 -4.208 6.100 1.00 5.76 O ATOM 96 CB LYS A 6 -1.787 -5.838 7.744 1.00 7.45 C ATOM 97 CG LYS A 6 -0.567 -6.599 8.161 1.00 11.12 C ATOM 98 CD LYS A 6 -0.717 -8.133 8.223 1.00 14.54 C ATOM 99 CE LYS A 6 0.385 -8.755 9.068 1.00 18.84 C ATOM 100 NZ LYS A 6 0.327 -10.184 8.921 1.00 20.55 N ATOM 0 H LYS A 6 -0.569 -4.993 5.750 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.319 -7.218 6.164 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.600 -4.769 7.846 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.612 -6.082 8.413 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.240 -6.360 7.469 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.259 -6.244 9.144 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.690 -8.390 8.641 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.684 -8.546 7.215 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.359 -8.382 8.753 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.261 -8.477 10.115 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.271 -10.546 8.676 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.013 -10.612 9.815 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.344 -10.428 8.165 1.00 20.55 H new ATOM 114 N THR A 7 -4.605 -6.173 5.709 1.00 7.41 N ATOM 115 CA THR A 7 -5.863 -5.509 5.491 1.00 7.48 C ATOM 116 C THR A 7 -6.615 -5.137 6.819 1.00 8.75 C ATOM 117 O THR A 7 -6.079 -5.359 7.918 1.00 8.58 O ATOM 118 CB THR A 7 -6.766 -6.372 4.638 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.268 -7.543 5.220 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.019 -6.769 3.334 1.00 9.17 C ATOM 0 H THR A 7 -4.619 -7.186 5.592 1.00 7.41 H new ATOM 0 HA THR A 7 -5.626 -4.575 4.982 1.00 7.48 H new ATOM 0 HB THR A 7 -7.638 -5.741 4.468 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.837 -8.012 4.574 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.668 -7.391 2.718 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.748 -5.869 2.782 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.116 -7.325 3.587 1.00 9.17 H new ATOM 128 N LEU A 8 -7.840 -4.551 6.747 1.00 9.84 N ATOM 129 CA LEU A 8 -8.645 -4.206 7.914 1.00 14.15 C ATOM 130 C LEU A 8 -8.987 -5.442 8.767 1.00 17.37 C ATOM 131 O LEU A 8 -8.960 -5.375 9.995 1.00 17.01 O ATOM 132 CB LEU A 8 -9.971 -3.651 7.388 1.00 16.63 C ATOM 133 CG LEU A 8 -11.052 -3.322 8.434 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.830 -2.040 9.314 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.414 -3.177 7.743 1.00 18.59 C ATOM 0 H LEU A 8 -8.286 -4.309 5.862 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.086 -3.501 8.529 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.759 -2.744 6.823 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.387 -4.374 6.686 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.998 -4.165 9.123 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.663 -1.926 10.007 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.902 -2.141 9.876 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.771 -1.162 8.670 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -13.176 -2.944 8.487 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -12.366 -2.373 7.009 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.669 -4.111 7.242 1.00 18.59 H new ATOM 147 N THR A 9 -9.221 -6.541 8.103 1.00 18.33 N ATOM 148 CA THR A 9 -9.616 -7.756 8.832 1.00 19.24 C ATOM 149 C THR A 9 -8.408 -8.553 9.250 1.00 19.48 C ATOM 150 O THR A 9 -8.415 -9.526 9.989 1.00 23.14 O ATOM 151 CB THR A 9 -10.656 -8.611 8.069 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.170 -9.087 6.818 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.921 -7.748 7.802 1.00 19.70 C ATOM 0 H THR A 9 -9.153 -6.640 7.090 1.00 18.33 H new ATOM 0 HA THR A 9 -10.124 -7.430 9.739 1.00 19.24 H new ATOM 0 HB THR A 9 -10.879 -9.477 8.693 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.864 -9.622 6.379 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.660 -8.342 7.264 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.342 -7.417 8.751 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.649 -6.879 7.203 1.00 19.70 H new ATOM 161 N GLY A 10 -7.273 -8.095 8.717 1.00 19.43 N ATOM 162 CA GLY A 10 -5.950 -8.486 9.126 1.00 18.74 C ATOM 163 C GLY A 10 -5.447 -9.587 8.204 1.00 17.62 C ATOM 164 O GLY A 10 -4.424 -10.203 8.552 1.00 19.74 O ATOM 0 H GLY A 10 -7.266 -7.414 7.958 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.277 -7.629 9.090 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.964 -8.837 10.158 1.00 18.74 H new ATOM 168 N LYS A 11 -6.114 -9.808 7.011 1.00 13.56 N ATOM 169 CA LYS A 11 -5.591 -10.597 5.939 1.00 11.91 C ATOM 170 C LYS A 11 -4.215 -10.194 5.417 1.00 10.18 C ATOM 171 O LYS A 11 -3.992 -9.002 5.201 1.00 9.10 O ATOM 172 CB LYS A 11 -6.591 -10.918 4.796 1.00 13.43 C ATOM 173 CG LYS A 11 -6.176 -11.900 3.719 1.00 16.69 C ATOM 174 CD LYS A 11 -5.533 -11.247 2.475 1.00 17.92 C ATOM 175 CE LYS A 11 -5.274 -12.224 1.308 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.469 -12.520 0.514 1.00 21.93 N ATOM 0 H LYS A 11 -7.036 -9.418 6.813 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.423 -11.545 6.451 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.505 -11.296 5.253 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.845 -9.978 4.306 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.470 -12.613 4.146 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.052 -12.468 3.405 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.181 -10.444 2.124 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -4.588 -10.789 2.767 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -4.510 -11.802 0.655 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -4.874 -13.156 1.707 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.654 -13.543 0.534 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.285 -12.013 0.912 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.317 -12.214 -0.468 1.00 21.93 H new ATOM 190 N THR A 12 -3.259 -11.079 5.155 1.00 9.63 N ATOM 191 CA THR A 12 -1.989 -10.636 4.652 1.00 9.85 C ATOM 192 C THR A 12 -1.990 -10.769 3.145 1.00 11.66 C ATOM 193 O THR A 12 -2.126 -11.858 2.611 1.00 12.33 O ATOM 194 CB THR A 12 -0.918 -11.491 5.330 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.965 -11.374 6.773 1.00 10.91 O ATOM 196 CG2 THR A 12 0.501 -11.138 4.897 1.00 9.63 C ATOM 0 H THR A 12 -3.348 -12.087 5.284 1.00 9.63 H new ATOM 0 HA THR A 12 -1.787 -9.588 4.874 1.00 9.85 H new ATOM 0 HB THR A 12 -1.149 -12.509 5.016 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.356 -12.029 7.174 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.211 -11.782 5.416 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.600 -11.282 3.821 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.708 -10.097 5.144 1.00 9.63 H new ATOM 204 N ILE A 13 -1.825 -9.639 2.440 1.00 10.42 N ATOM 205 CA ILE A 13 -1.583 -9.688 1.030 1.00 11.84 C ATOM 206 C ILE A 13 -0.072 -9.741 0.842 1.00 10.55 C ATOM 207 O ILE A 13 0.685 -8.928 1.397 1.00 11.92 O ATOM 208 CB ILE A 13 -2.058 -8.408 0.336 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.526 -8.048 0.743 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.995 -8.536 -1.222 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.916 -6.668 0.215 1.00 16.46 C ATOM 0 H ILE A 13 -1.858 -8.700 2.838 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.109 -10.545 0.611 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.382 -7.617 0.661 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.211 -8.799 0.350 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.622 -8.067 1.829 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.340 -7.608 -1.678 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.968 -8.731 -1.530 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.633 -9.358 -1.546 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.940 -6.441 0.511 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.244 -5.917 0.629 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.843 -6.660 -0.872 1.00 16.46 H new ATOM 223 N THR A 14 0.369 -10.675 0.055 1.00 9.39 N ATOM 224 CA THR A 14 1.715 -10.786 -0.453 1.00 9.63 C ATOM 225 C THR A 14 1.738 -10.163 -1.807 1.00 11.20 C ATOM 226 O THR A 14 0.864 -10.393 -2.652 1.00 11.63 O ATOM 227 CB THR A 14 2.224 -12.183 -0.712 1.00 10.38 C ATOM 228 OG1 THR A 14 2.038 -13.022 0.443 1.00 16.30 O ATOM 229 CG2 THR A 14 3.693 -12.147 -0.960 1.00 11.66 C ATOM 0 H THR A 14 -0.234 -11.429 -0.273 1.00 9.39 H new ATOM 0 HA THR A 14 2.332 -10.328 0.321 1.00 9.63 H new ATOM 0 HB THR A 14 1.673 -12.572 -1.568 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.374 -13.922 0.251 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.055 -13.158 -1.146 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.900 -11.521 -1.828 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.199 -11.735 -0.087 1.00 11.66 H new ATOM 237 N LEU A 15 2.691 -9.237 -2.026 1.00 8.29 N ATOM 238 CA LEU A 15 2.778 -8.509 -3.260 1.00 9.03 C ATOM 239 C LEU A 15 4.169 -8.705 -3.804 1.00 8.59 C ATOM 240 O LEU A 15 5.099 -8.985 -3.080 1.00 7.79 O ATOM 241 CB LEU A 15 2.532 -6.960 -3.053 1.00 11.08 C ATOM 242 CG LEU A 15 1.077 -6.501 -2.696 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.051 -4.962 -2.379 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.091 -6.765 -3.792 1.00 15.27 C ATOM 0 H LEU A 15 3.408 -8.990 -1.343 1.00 8.29 H new ATOM 0 HA LEU A 15 2.012 -8.879 -3.942 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.197 -6.617 -2.261 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.832 -6.447 -3.966 1.00 11.08 H new ATOM 0 HG LEU A 15 0.785 -7.087 -1.825 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.033 -4.658 -2.133 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.706 -4.754 -1.533 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.395 -4.405 -3.251 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.897 -6.424 -3.482 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.394 -6.229 -4.691 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.057 -7.834 -4.001 1.00 15.27 H new ATOM 256 N GLU A 16 4.288 -8.431 -5.083 1.00 11.04 N ATOM 257 CA GLU A 16 5.588 -8.297 -5.650 1.00 11.50 C ATOM 258 C GLU A 16 5.684 -6.882 -6.203 1.00 10.13 C ATOM 259 O GLU A 16 4.722 -6.334 -6.827 1.00 9.83 O ATOM 260 CB GLU A 16 5.789 -9.270 -6.787 1.00 17.22 C ATOM 261 CG GLU A 16 7.205 -9.290 -7.352 1.00 23.33 C ATOM 262 CD GLU A 16 8.324 -9.723 -6.424 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.129 -10.604 -5.526 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.475 -9.247 -6.698 1.00 28.90 O ATOM 0 H GLU A 16 3.511 -8.301 -5.730 1.00 11.04 H new ATOM 0 HA GLU A 16 6.344 -8.499 -4.892 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.534 -10.272 -6.442 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.094 -9.022 -7.589 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.212 -9.951 -8.218 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.437 -8.288 -7.714 1.00 23.33 H new ATOM 271 N VAL A 17 6.825 -6.214 -5.945 1.00 8.99 N ATOM 272 CA VAL A 17 6.961 -4.775 -6.139 1.00 8.85 C ATOM 273 C VAL A 17 8.397 -4.452 -6.435 1.00 8.04 C ATOM 274 O VAL A 17 9.343 -5.294 -6.193 1.00 8.99 O ATOM 275 CB VAL A 17 6.541 -3.798 -5.067 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.024 -3.633 -4.941 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.075 -4.253 -3.758 1.00 10.54 C ATOM 0 H VAL A 17 7.671 -6.665 -5.597 1.00 8.99 H new ATOM 0 HA VAL A 17 6.237 -4.621 -6.939 1.00 8.85 H new ATOM 0 HB VAL A 17 6.946 -2.829 -5.358 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.800 -2.916 -4.151 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.618 -3.271 -5.885 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.572 -4.595 -4.697 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.775 -3.552 -2.979 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.679 -5.242 -3.528 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.163 -4.300 -3.805 1.00 10.54 H new ATOM 287 N GLU A 18 8.749 -3.236 -6.918 1.00 7.29 N ATOM 288 CA GLU A 18 10.037 -2.772 -7.092 1.00 7.08 C ATOM 289 C GLU A 18 10.159 -1.419 -6.385 1.00 6.45 C ATOM 290 O GLU A 18 9.127 -0.787 -6.262 1.00 5.28 O ATOM 291 CB GLU A 18 10.412 -2.450 -8.593 1.00 10.28 C ATOM 292 CG GLU A 18 10.161 -3.643 -9.552 1.00 12.65 C ATOM 293 CD GLU A 18 10.548 -3.419 -11.050 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.710 -3.079 -11.336 1.00 18.17 O ATOM 295 OE2 GLU A 18 9.655 -3.581 -11.999 1.00 14.33 O ATOM 0 H GLU A 18 8.049 -2.549 -7.199 1.00 7.29 H new ATOM 0 HA GLU A 18 10.685 -3.562 -6.711 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.831 -1.592 -8.930 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.463 -2.164 -8.646 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.716 -4.504 -9.180 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.103 -3.902 -9.507 1.00 12.65 H new ATOM 302 N PRO A 19 11.224 -0.870 -5.887 1.00 7.24 N ATOM 303 CA PRO A 19 11.208 0.305 -5.032 1.00 7.07 C ATOM 304 C PRO A 19 11.021 1.590 -5.890 1.00 6.65 C ATOM 305 O PRO A 19 10.876 2.696 -5.390 1.00 6.37 O ATOM 306 CB PRO A 19 12.613 0.222 -4.325 1.00 7.61 C ATOM 307 CG PRO A 19 13.487 -0.383 -5.377 1.00 8.16 C ATOM 308 CD PRO A 19 12.561 -1.467 -6.075 1.00 7.49 C ATOM 0 HA PRO A 19 10.391 0.342 -4.311 1.00 7.07 H new ATOM 0 HB2 PRO A 19 12.970 1.206 -4.021 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.577 -0.395 -3.427 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.830 0.367 -6.090 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.376 -0.839 -4.942 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.807 -1.601 -7.128 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.645 -2.445 -5.602 1.00 7.49 H new ATOM 316 N SER A 20 11.032 1.401 -7.204 1.00 6.80 N ATOM 317 CA SER A 20 10.608 2.344 -8.266 1.00 6.28 C ATOM 318 C SER A 20 9.124 2.580 -8.433 1.00 8.45 C ATOM 319 O SER A 20 8.780 3.655 -8.950 1.00 7.26 O ATOM 320 CB SER A 20 11.274 1.987 -9.632 1.00 8.57 C ATOM 321 OG SER A 20 10.760 0.707 -10.038 1.00 11.13 O ATOM 0 H SER A 20 11.361 0.520 -7.599 1.00 6.80 H new ATOM 0 HA SER A 20 10.972 3.304 -7.902 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.047 2.747 -10.380 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.359 1.951 -9.533 1.00 8.57 H new ATOM 0 HG SER A 20 11.158 0.452 -10.897 1.00 11.13 H new ATOM 327 N ASP A 21 8.267 1.624 -7.984 1.00 7.50 N ATOM 328 CA ASP A 21 6.905 1.758 -8.089 1.00 7.70 C ATOM 329 C ASP A 21 6.445 2.861 -7.139 1.00 7.08 C ATOM 330 O ASP A 21 7.054 3.047 -6.106 1.00 8.11 O ATOM 331 CB ASP A 21 6.303 0.368 -7.782 1.00 11.00 C ATOM 332 CG ASP A 21 6.603 -0.702 -8.880 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.564 -0.321 -10.084 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.764 -1.870 -8.499 1.00 18.03 O ATOM 0 H ASP A 21 8.569 0.754 -7.545 1.00 7.50 H new ATOM 0 HA ASP A 21 6.572 2.062 -9.081 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.693 0.015 -6.827 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.223 0.466 -7.668 1.00 11.00 H new ATOM 339 N THR A 22 5.375 3.618 -7.522 1.00 5.37 N ATOM 340 CA THR A 22 4.794 4.584 -6.602 1.00 6.01 C ATOM 341 C THR A 22 3.821 3.843 -5.736 1.00 8.01 C ATOM 342 O THR A 22 3.317 2.748 -5.982 1.00 8.11 O ATOM 343 CB THR A 22 4.063 5.750 -7.225 1.00 8.92 C ATOM 344 OG1 THR A 22 3.050 5.340 -8.155 1.00 10.22 O ATOM 345 CG2 THR A 22 5.082 6.645 -7.962 1.00 9.65 C ATOM 0 H THR A 22 4.925 3.566 -8.436 1.00 5.37 H new ATOM 0 HA THR A 22 5.634 5.027 -6.067 1.00 6.01 H new ATOM 0 HB THR A 22 3.567 6.290 -6.418 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.023 5.968 -8.907 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.563 7.490 -8.415 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.823 7.013 -7.253 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.580 6.065 -8.739 1.00 9.65 H new ATOM 353 N ILE A 23 3.459 4.485 -4.649 1.00 8.32 N ATOM 354 CA ILE A 23 2.492 3.999 -3.686 1.00 9.92 C ATOM 355 C ILE A 23 1.124 3.753 -4.302 1.00 10.01 C ATOM 356 O ILE A 23 0.483 2.731 -4.081 1.00 8.71 O ATOM 357 CB ILE A 23 2.445 5.007 -2.500 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.822 4.894 -1.704 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.157 4.852 -1.633 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.135 3.501 -1.192 1.00 12.30 C ATOM 0 H ILE A 23 3.844 5.396 -4.400 1.00 8.32 H new ATOM 0 HA ILE A 23 2.805 3.021 -3.319 1.00 9.92 H new ATOM 0 HB ILE A 23 2.360 6.030 -2.867 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.633 5.219 -2.356 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.797 5.582 -0.859 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.176 5.579 -0.821 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.278 5.024 -2.254 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.117 3.845 -1.218 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.088 3.513 -0.663 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.347 3.178 -0.512 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.195 2.810 -2.032 1.00 12.30 H new ATOM 372 N GLU A 24 0.626 4.649 -5.172 1.00 9.54 N ATOM 373 CA GLU A 24 -0.588 4.423 -6.014 1.00 11.81 C ATOM 374 C GLU A 24 -0.476 3.164 -6.830 1.00 11.14 C ATOM 375 O GLU A 24 -1.412 2.495 -7.108 1.00 10.62 O ATOM 376 CB GLU A 24 -0.789 5.697 -6.948 1.00 19.24 C ATOM 377 CG GLU A 24 -1.889 5.563 -8.000 1.00 27.76 C ATOM 378 CD GLU A 24 -1.959 6.733 -8.945 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.972 6.928 -9.686 1.00 34.80 O ATOM 380 OE2 GLU A 24 -3.036 7.354 -9.040 1.00 36.51 O ATOM 0 H GLU A 24 1.051 5.564 -5.321 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.456 4.292 -5.368 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -1.013 6.558 -6.318 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.153 5.909 -7.454 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.723 4.651 -8.574 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.850 5.453 -7.498 1.00 27.76 H new ATOM 387 N ASN A 25 0.717 2.808 -7.321 1.00 9.43 N ATOM 388 CA ASN A 25 0.991 1.612 -8.080 1.00 10.96 C ATOM 389 C ASN A 25 1.034 0.372 -7.149 1.00 9.68 C ATOM 390 O ASN A 25 0.612 -0.708 -7.548 1.00 9.33 O ATOM 391 CB ASN A 25 2.295 1.783 -8.973 1.00 16.78 C ATOM 392 CG ASN A 25 1.973 2.565 -10.238 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.277 1.978 -11.115 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.377 3.811 -10.392 1.00 24.70 N ATOM 0 H ASN A 25 1.548 3.383 -7.186 1.00 9.43 H new ATOM 0 HA ASN A 25 0.174 1.442 -8.781 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.067 2.301 -8.404 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.695 0.804 -9.235 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.129 4.327 -11.236 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.938 4.259 -9.667 1.00 24.70 H new ATOM 401 N VAL A 26 1.417 0.526 -5.889 1.00 6.52 N ATOM 402 CA VAL A 26 1.348 -0.517 -4.864 1.00 5.53 C ATOM 403 C VAL A 26 -0.077 -0.876 -4.533 1.00 4.42 C ATOM 404 O VAL A 26 -0.495 -2.014 -4.505 1.00 3.40 O ATOM 405 CB VAL A 26 2.106 -0.160 -3.576 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.942 -1.278 -2.532 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.574 0.067 -3.898 1.00 8.12 C ATOM 0 H VAL A 26 1.796 1.405 -5.537 1.00 6.52 H new ATOM 0 HA VAL A 26 1.845 -1.382 -5.302 1.00 5.53 H new ATOM 0 HB VAL A 26 1.692 0.756 -3.156 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.484 -1.011 -1.625 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.885 -1.406 -2.299 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.340 -2.210 -2.932 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.112 0.320 -2.984 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.997 -0.841 -4.328 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.668 0.885 -4.613 1.00 8.12 H new ATOM 417 N LYS A 27 -0.951 0.153 -4.303 1.00 2.64 N ATOM 418 CA LYS A 27 -2.419 -0.001 -4.273 1.00 4.14 C ATOM 419 C LYS A 27 -2.978 -0.570 -5.561 1.00 5.58 C ATOM 420 O LYS A 27 -3.824 -1.419 -5.468 1.00 4.11 O ATOM 421 CB LYS A 27 -3.135 1.271 -3.806 1.00 3.97 C ATOM 422 CG LYS A 27 -2.572 2.052 -2.650 1.00 7.45 C ATOM 423 CD LYS A 27 -3.337 3.366 -2.416 1.00 9.02 C ATOM 424 CE LYS A 27 -3.255 4.561 -3.356 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.107 5.651 -2.874 1.00 15.47 N ATOM 0 H LYS A 27 -0.643 1.111 -4.134 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.632 -0.752 -3.512 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.193 1.946 -4.660 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.157 0.995 -3.548 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.613 1.443 -1.747 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.521 2.273 -2.839 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.392 3.100 -2.348 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.035 3.727 -1.433 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.223 4.903 -3.430 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.565 4.265 -4.358 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.465 6.196 -3.684 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.908 5.256 -2.341 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.553 6.276 -2.254 1.00 15.47 H new ATOM 439 N ALA A 28 -2.544 -0.211 -6.779 1.00 6.61 N ATOM 440 CA ALA A 28 -2.890 -0.884 -8.063 1.00 7.74 C ATOM 441 C ALA A 28 -2.500 -2.391 -8.112 1.00 9.17 C ATOM 442 O ALA A 28 -3.264 -3.268 -8.587 1.00 11.45 O ATOM 443 CB ALA A 28 -2.194 -0.176 -9.284 1.00 7.68 C ATOM 0 H ALA A 28 -1.919 0.584 -6.913 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.975 -0.806 -8.127 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.466 -0.690 -10.206 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.521 0.862 -9.337 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.112 -0.209 -9.156 1.00 7.68 H new ATOM 449 N LYS A 29 -1.327 -2.779 -7.445 1.00 8.96 N ATOM 450 CA LYS A 29 -0.990 -4.191 -7.296 1.00 7.90 C ATOM 451 C LYS A 29 -1.852 -4.903 -6.265 1.00 6.92 C ATOM 452 O LYS A 29 -2.119 -6.108 -6.389 1.00 6.87 O ATOM 453 CB LYS A 29 0.544 -4.129 -6.837 1.00 10.28 C ATOM 454 CG LYS A 29 1.443 -5.220 -7.523 1.00 14.94 C ATOM 455 CD LYS A 29 1.614 -5.033 -9.056 1.00 19.69 C ATOM 456 CE LYS A 29 2.676 -5.991 -9.628 1.00 22.63 C ATOM 457 NZ LYS A 29 4.040 -5.428 -9.284 1.00 24.98 N ATOM 0 H LYS A 29 -0.655 -2.131 -7.034 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.159 -4.761 -8.210 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.945 -3.142 -7.066 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.598 -4.252 -5.755 1.00 10.28 H new ATOM 0 HG2 LYS A 29 2.427 -5.210 -7.055 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.010 -6.202 -7.334 1.00 14.94 H new ATOM 0 HD2 LYS A 29 0.660 -5.208 -9.553 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.900 -4.003 -9.268 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.557 -6.989 -9.206 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.563 -6.086 -10.708 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.776 -5.978 -9.771 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.092 -4.435 -9.588 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.190 -5.484 -8.256 1.00 24.98 H new ATOM 471 N ILE A 30 -2.435 -4.224 -5.267 1.00 4.57 N ATOM 472 CA ILE A 30 -3.528 -4.682 -4.390 1.00 5.58 C ATOM 473 C ILE A 30 -4.826 -4.906 -5.182 1.00 7.26 C ATOM 474 O ILE A 30 -5.582 -5.833 -4.990 1.00 9.46 O ATOM 475 CB ILE A 30 -3.658 -3.807 -3.149 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.274 -3.879 -2.307 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.955 -4.146 -2.381 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.182 -2.723 -1.333 1.00 2.00 C ATOM 0 H ILE A 30 -2.137 -3.277 -5.033 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.277 -5.667 -3.996 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.783 -2.754 -3.403 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.220 -4.823 -1.765 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.425 -3.855 -2.990 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.031 -3.512 -1.498 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.816 -3.974 -3.027 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.934 -5.192 -2.076 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.247 -2.789 -0.777 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.213 -1.782 -1.882 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.021 -2.765 -0.638 1.00 2.00 H new ATOM 490 N GLN A 31 -5.087 -3.915 -6.129 1.00 7.06 N ATOM 491 CA GLN A 31 -6.299 -3.915 -6.967 1.00 8.67 C ATOM 492 C GLN A 31 -6.377 -5.251 -7.739 1.00 10.90 C ATOM 493 O GLN A 31 -7.346 -5.933 -7.780 1.00 9.63 O ATOM 494 CB GLN A 31 -6.470 -2.729 -7.999 1.00 9.12 C ATOM 495 CG GLN A 31 -7.833 -2.716 -8.796 1.00 10.76 C ATOM 496 CD GLN A 31 -7.757 -1.681 -9.936 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.688 -1.143 -10.314 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.925 -1.439 -10.599 1.00 14.76 N ATOM 0 H GLN A 31 -4.462 -3.128 -6.306 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.111 -3.775 -6.253 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.374 -1.786 -7.462 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.650 -2.772 -8.716 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.037 -3.706 -9.204 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.656 -2.472 -8.124 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.790 -1.880 -10.286 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.933 -0.817 -11.408 1.00 14.76 H new ATOM 507 N ASP A 32 -5.193 -5.549 -8.314 1.00 10.93 N ATOM 508 CA ASP A 32 -4.819 -6.719 -9.059 1.00 14.01 C ATOM 509 C ASP A 32 -4.905 -8.060 -8.300 1.00 14.04 C ATOM 510 O ASP A 32 -5.408 -9.046 -8.814 1.00 13.39 O ATOM 511 CB ASP A 32 -3.378 -6.453 -9.491 1.00 18.01 C ATOM 512 CG ASP A 32 -2.803 -7.501 -10.453 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.353 -7.548 -11.577 1.00 26.29 O ATOM 514 OD2 ASP A 32 -1.901 -8.273 -10.120 1.00 25.17 O ATOM 0 H ASP A 32 -4.413 -4.895 -8.248 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.525 -6.854 -9.878 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.329 -5.474 -9.968 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.747 -6.407 -8.603 1.00 18.01 H new ATOM 519 N LYS A 33 -4.482 -8.077 -6.998 1.00 14.22 N ATOM 520 CA LYS A 33 -4.706 -9.188 -6.168 1.00 14.00 C ATOM 521 C LYS A 33 -6.203 -9.330 -5.589 1.00 12.37 C ATOM 522 O LYS A 33 -6.912 -10.314 -5.602 1.00 12.17 O ATOM 523 CB LYS A 33 -3.660 -8.994 -5.073 1.00 18.62 C ATOM 524 CG LYS A 33 -3.159 -10.188 -4.344 1.00 24.00 C ATOM 525 CD LYS A 33 -2.453 -11.167 -5.258 1.00 27.61 C ATOM 526 CE LYS A 33 -1.628 -12.253 -4.572 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.575 -13.276 -4.116 1.00 30.06 N ATOM 0 H LYS A 33 -3.988 -7.306 -6.548 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.611 -10.125 -6.717 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.800 -8.496 -5.522 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.077 -8.308 -4.336 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.474 -9.870 -3.558 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.994 -10.689 -3.855 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.201 -11.650 -5.886 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.796 -10.604 -5.921 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.900 -12.680 -5.262 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.068 -11.841 -3.732 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.056 -14.041 -3.640 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -3.252 -12.850 -3.451 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.089 -13.663 -4.933 1.00 30.06 H new ATOM 541 N GLU A 34 -6.743 -8.220 -5.025 1.00 10.11 N ATOM 542 CA GLU A 34 -7.809 -8.369 -3.988 1.00 10.07 C ATOM 543 C GLU A 34 -9.122 -7.737 -4.393 1.00 9.32 C ATOM 544 O GLU A 34 -10.146 -7.862 -3.742 1.00 11.61 O ATOM 545 CB GLU A 34 -7.198 -7.710 -2.683 1.00 14.77 C ATOM 546 CG GLU A 34 -6.066 -8.458 -2.028 1.00 18.75 C ATOM 547 CD GLU A 34 -6.404 -9.835 -1.423 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.302 -9.877 -0.505 1.00 21.95 O ATOM 549 OE2 GLU A 34 -5.889 -10.917 -1.853 1.00 25.19 O ATOM 0 H GLU A 34 -6.481 -7.260 -5.250 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.068 -9.416 -3.833 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.846 -6.710 -2.937 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -7.998 -7.591 -1.952 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.277 -8.596 -2.767 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.656 -7.830 -1.237 1.00 18.75 H new ATOM 556 N GLY A 35 -9.217 -7.141 -5.578 1.00 7.22 N ATOM 557 CA GLY A 35 -10.514 -6.572 -6.029 1.00 6.29 C ATOM 558 C GLY A 35 -10.938 -5.239 -5.477 1.00 6.93 C ATOM 559 O GLY A 35 -12.106 -4.981 -5.431 1.00 7.41 O ATOM 0 H GLY A 35 -8.446 -7.033 -6.237 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.480 -6.486 -7.115 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.295 -7.294 -5.791 1.00 6.29 H new ATOM 563 N ILE A 36 -10.050 -4.325 -5.053 1.00 5.86 N ATOM 564 CA ILE A 36 -10.333 -3.079 -4.399 1.00 6.07 C ATOM 565 C ILE A 36 -9.777 -1.850 -5.174 1.00 6.36 C ATOM 566 O ILE A 36 -8.602 -1.917 -5.568 1.00 6.18 O ATOM 567 CB ILE A 36 -9.782 -3.049 -2.992 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.082 -4.281 -2.185 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.283 -1.813 -2.212 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.028 -4.489 -1.088 1.00 9.49 C ATOM 0 H ILE A 36 -9.048 -4.468 -5.177 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.420 -3.010 -4.372 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.701 -3.001 -3.127 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.070 -4.193 -1.733 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.108 -5.152 -2.840 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.866 -1.825 -1.205 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.965 -0.905 -2.725 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.371 -1.835 -2.155 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.268 -5.387 -0.518 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.045 -4.601 -1.545 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.022 -3.627 -0.421 1.00 9.49 H new ATOM 582 N PRO A 37 -10.475 -0.757 -5.552 1.00 8.65 N ATOM 583 CA PRO A 37 -9.940 0.323 -6.417 1.00 9.18 C ATOM 584 C PRO A 37 -8.910 1.136 -5.672 1.00 9.85 C ATOM 585 O PRO A 37 -9.115 1.424 -4.506 1.00 8.51 O ATOM 586 CB PRO A 37 -11.149 1.151 -6.725 1.00 11.42 C ATOM 587 CG PRO A 37 -12.091 0.989 -5.540 1.00 9.27 C ATOM 588 CD PRO A 37 -11.881 -0.473 -5.196 1.00 8.33 C ATOM 0 HA PRO A 37 -9.442 -0.051 -7.311 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.878 2.197 -6.866 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.624 0.818 -7.648 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.829 1.648 -4.713 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.126 1.205 -5.804 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.064 -0.659 -4.138 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.565 -1.111 -5.755 1.00 8.33 H new ATOM 596 N PRO A 38 -7.808 1.639 -6.286 1.00 8.71 N ATOM 597 CA PRO A 38 -6.753 2.418 -5.537 1.00 9.08 C ATOM 598 C PRO A 38 -7.197 3.760 -5.101 1.00 9.28 C ATOM 599 O PRO A 38 -6.505 4.364 -4.277 1.00 6.50 O ATOM 600 CB PRO A 38 -5.592 2.608 -6.553 1.00 10.31 C ATOM 601 CG PRO A 38 -6.364 2.617 -7.913 1.00 10.81 C ATOM 602 CD PRO A 38 -7.380 1.512 -7.714 1.00 12.00 C ATOM 0 HA PRO A 38 -6.486 1.874 -4.631 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.048 3.537 -6.384 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.864 1.798 -6.500 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.841 3.578 -8.104 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.704 2.416 -8.757 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.226 1.626 -8.392 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.943 0.533 -7.910 1.00 12.00 H new ATOM 610 N ASP A 39 -8.366 4.176 -5.641 1.00 11.20 N ATOM 611 CA ASP A 39 -9.028 5.399 -5.293 1.00 14.96 C ATOM 612 C ASP A 39 -9.518 5.208 -3.832 1.00 13.99 C ATOM 613 O ASP A 39 -9.195 6.058 -3.030 1.00 13.75 O ATOM 614 CB ASP A 39 -10.258 5.661 -6.227 1.00 24.16 C ATOM 615 CG ASP A 39 -9.831 5.363 -7.644 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.003 6.149 -8.217 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.254 4.254 -8.144 1.00 34.22 O ATOM 0 H ASP A 39 -8.867 3.637 -6.347 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.356 6.250 -5.400 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.098 5.028 -5.940 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.592 6.695 -6.138 1.00 24.16 H new ATOM 622 N GLN A 40 -10.295 4.148 -3.404 1.00 11.60 N ATOM 623 CA GLN A 40 -10.687 4.029 -2.036 1.00 10.76 C ATOM 624 C GLN A 40 -9.543 3.561 -1.039 1.00 8.01 C ATOM 625 O GLN A 40 -9.584 3.839 0.120 1.00 8.96 O ATOM 626 CB GLN A 40 -11.858 3.006 -1.845 1.00 11.14 C ATOM 627 CG GLN A 40 -13.074 3.391 -2.722 1.00 14.85 C ATOM 628 CD GLN A 40 -14.195 2.349 -2.514 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.122 1.560 -1.629 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.225 2.437 -3.398 1.00 18.16 N ATOM 0 H GLN A 40 -10.633 3.401 -4.011 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.979 5.050 -1.790 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.518 2.004 -2.107 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.155 2.978 -0.797 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.431 4.386 -2.455 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.784 3.427 -3.772 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.209 3.146 -4.131 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.013 1.794 -3.328 1.00 18.16 H new ATOM 639 N GLN A 41 -8.494 2.940 -1.575 1.00 6.52 N ATOM 640 CA GLN A 41 -7.427 2.490 -0.698 1.00 3.87 C ATOM 641 C GLN A 41 -6.501 3.514 -0.178 1.00 4.79 C ATOM 642 O GLN A 41 -6.108 4.523 -0.783 1.00 6.34 O ATOM 643 CB GLN A 41 -6.560 1.426 -1.471 1.00 4.20 C ATOM 644 CG GLN A 41 -7.193 0.093 -1.909 1.00 3.20 C ATOM 645 CD GLN A 41 -6.090 -0.644 -2.655 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.009 -1.000 -2.175 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.336 -0.881 -3.968 1.00 7.13 N ATOM 0 H GLN A 41 -8.365 2.745 -2.568 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.950 2.103 0.177 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.173 1.912 -2.367 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.702 1.187 -0.842 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.538 -0.481 -1.049 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.059 0.260 -2.550 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.223 -0.594 -4.381 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.633 -1.347 -4.543 1.00 7.13 H new ATOM 656 N ARG A 42 -5.956 3.366 1.054 1.00 5.73 N ATOM 657 CA ARG A 42 -4.997 4.217 1.700 1.00 6.97 C ATOM 658 C ARG A 42 -3.884 3.369 2.422 1.00 7.15 C ATOM 659 O ARG A 42 -4.212 2.501 3.238 1.00 7.33 O ATOM 660 CB ARG A 42 -5.713 4.992 2.852 1.00 13.23 C ATOM 661 CG ARG A 42 -6.488 6.260 2.312 1.00 21.27 C ATOM 662 CD ARG A 42 -7.168 7.058 3.420 1.00 26.14 C ATOM 663 NE ARG A 42 -7.732 8.283 2.753 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.997 9.326 3.519 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.411 9.263 4.789 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.755 10.536 3.023 1.00 36.39 N ATOM 0 H ARG A 42 -6.214 2.577 1.647 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.568 4.867 0.937 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.412 4.327 3.358 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.977 5.304 3.593 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.790 6.907 1.781 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.238 5.940 1.589 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.956 6.474 3.896 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.457 7.329 4.200 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.903 8.307 1.748 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.545 8.357 5.237 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.593 10.121 5.309 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.377 10.635 2.081 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.947 11.365 3.585 1.00 36.39 H new ATOM 680 N LEU A 43 -2.639 3.524 1.998 1.00 4.65 N ATOM 681 CA LEU A 43 -1.570 2.721 2.608 1.00 3.51 C ATOM 682 C LEU A 43 -0.955 3.415 3.849 1.00 5.56 C ATOM 683 O LEU A 43 -0.830 4.611 3.854 1.00 4.19 O ATOM 684 CB LEU A 43 -0.456 2.286 1.590 1.00 3.74 C ATOM 685 CG LEU A 43 -0.889 1.081 0.681 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.041 0.918 -0.494 1.00 9.55 C ATOM 687 CD2 LEU A 43 -0.909 -0.274 1.476 1.00 6.41 C ATOM 0 H LEU A 43 -2.343 4.168 1.265 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.054 1.804 2.943 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.198 3.136 0.958 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.444 2.013 2.140 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.895 1.313 0.332 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.287 0.076 -1.103 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.030 1.827 -1.096 1.00 9.55 H new ATOM 0 HD13 LEU A 43 1.053 0.734 -0.134 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.214 -1.082 0.811 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.087 -0.482 1.866 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.615 -0.200 2.304 1.00 6.41 H new ATOM 699 N ILE A 44 -0.786 2.641 4.946 1.00 4.58 N ATOM 700 CA ILE A 44 -0.268 3.065 6.251 1.00 5.55 C ATOM 701 C ILE A 44 0.960 2.218 6.498 1.00 5.46 C ATOM 702 O ILE A 44 1.090 1.050 6.126 1.00 6.04 O ATOM 703 CB ILE A 44 -1.278 2.888 7.382 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.668 3.572 7.180 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.667 3.241 8.801 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.549 5.079 6.997 1.00 13.90 C ATOM 0 H ILE A 44 -1.023 1.649 4.935 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.044 4.132 6.235 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.494 1.820 7.347 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.160 3.140 6.308 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.303 3.362 8.041 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.426 3.098 9.570 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.182 2.588 9.004 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.336 4.279 8.806 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.541 5.508 6.860 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.083 5.517 7.879 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.938 5.292 6.120 1.00 13.90 H new ATOM 718 N PHE A 45 1.882 2.768 7.303 1.00 6.75 N ATOM 719 CA PHE A 45 3.210 2.235 7.511 1.00 4.70 C ATOM 720 C PHE A 45 3.940 3.311 8.248 1.00 6.34 C ATOM 721 O PHE A 45 3.919 4.505 7.868 1.00 5.45 O ATOM 722 CB PHE A 45 3.969 1.956 6.133 1.00 5.51 C ATOM 723 CG PHE A 45 5.427 1.737 6.249 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.776 0.391 6.568 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.362 2.715 5.997 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.120 0.094 6.556 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.687 2.375 5.897 1.00 6.64 C ATOM 728 CZ PHE A 45 8.024 1.050 6.186 1.00 6.84 C ATOM 0 H PHE A 45 1.706 3.620 7.836 1.00 6.75 H new ATOM 0 HA PHE A 45 3.163 1.285 8.044 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.523 1.080 5.662 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.797 2.800 5.465 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.029 -0.352 6.805 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.054 3.743 5.879 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.459 -0.892 6.838 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.435 3.098 5.608 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.063 0.764 6.112 1.00 6.84 H new ATOM 738 N ALA A 46 4.600 2.945 9.385 1.00 6.53 N ATOM 739 CA ALA A 46 5.408 3.835 10.268 1.00 7.15 C ATOM 740 C ALA A 46 4.635 4.913 10.961 1.00 9.00 C ATOM 741 O ALA A 46 5.142 5.980 11.249 1.00 11.15 O ATOM 742 CB ALA A 46 6.560 4.503 9.502 1.00 8.99 C ATOM 0 H ALA A 46 4.582 1.983 9.724 1.00 6.53 H new ATOM 0 HA ALA A 46 5.784 3.155 11.032 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.125 5.143 10.180 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.218 3.736 9.094 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.155 5.104 8.688 1.00 8.99 H new ATOM 748 N GLY A 47 3.355 4.709 11.212 1.00 9.35 N ATOM 749 CA GLY A 47 2.489 5.704 11.848 1.00 11.68 C ATOM 750 C GLY A 47 1.998 6.838 10.955 1.00 11.14 C ATOM 751 O GLY A 47 1.467 7.803 11.461 1.00 13.93 O ATOM 0 H GLY A 47 2.875 3.840 10.980 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.620 5.190 12.258 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.028 6.139 12.690 1.00 11.68 H new ATOM 755 N LYS A 48 2.169 6.682 9.650 1.00 10.47 N ATOM 756 CA LYS A 48 1.841 7.714 8.763 1.00 8.82 C ATOM 757 C LYS A 48 0.978 7.198 7.636 1.00 7.68 C ATOM 758 O LYS A 48 0.878 5.987 7.412 1.00 6.47 O ATOM 759 CB LYS A 48 3.111 8.468 8.216 1.00 9.74 C ATOM 760 CG LYS A 48 4.066 7.512 7.616 1.00 14.14 C ATOM 761 CD LYS A 48 4.976 8.306 6.617 1.00 16.32 C ATOM 762 CE LYS A 48 5.765 9.455 7.253 1.00 20.04 C ATOM 763 NZ LYS A 48 6.774 8.971 8.186 1.00 23.92 N ATOM 0 H LYS A 48 2.536 5.837 9.211 1.00 10.47 H new ATOM 0 HA LYS A 48 1.266 8.449 9.326 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.810 9.205 7.472 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.595 9.013 9.027 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.671 7.039 8.390 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.533 6.715 7.097 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.678 7.612 6.155 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.353 8.708 5.818 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.246 10.042 6.470 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.078 10.122 7.775 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.285 9.779 8.594 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.313 8.433 8.947 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.445 8.355 7.683 1.00 23.92 H new ATOM 777 N GLN A 49 0.165 8.095 6.918 1.00 8.89 N ATOM 778 CA GLN A 49 -0.503 7.752 5.666 1.00 7.18 C ATOM 779 C GLN A 49 0.415 8.115 4.461 1.00 8.23 C ATOM 780 O GLN A 49 0.741 9.271 4.231 1.00 9.70 O ATOM 781 CB GLN A 49 -1.844 8.513 5.586 1.00 11.67 C ATOM 782 CG GLN A 49 -2.622 8.073 4.335 1.00 15.82 C ATOM 783 CD GLN A 49 -3.939 8.769 4.379 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.733 8.891 5.295 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.331 9.312 3.192 1.00 20.67 N ATOM 0 H GLN A 49 -0.013 9.051 7.226 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.702 6.681 5.630 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.436 8.319 6.480 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.661 9.587 5.552 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.076 8.335 3.429 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.757 6.991 4.324 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.721 9.251 2.377 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.235 9.779 3.119 1.00 20.67 H new ATOM 794 N LEU A 50 0.839 7.117 3.703 1.00 6.51 N ATOM 795 CA LEU A 50 1.729 7.333 2.561 1.00 7.41 C ATOM 796 C LEU A 50 1.113 8.138 1.465 1.00 8.27 C ATOM 797 O LEU A 50 -0.068 7.875 1.122 1.00 8.34 O ATOM 798 CB LEU A 50 2.267 5.972 2.059 1.00 7.13 C ATOM 799 CG LEU A 50 2.869 5.029 3.106 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.571 3.754 2.458 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.905 5.691 4.029 1.00 9.11 C ATOM 0 H LEU A 50 0.582 6.142 3.855 1.00 6.51 H new ATOM 0 HA LEU A 50 2.566 7.940 2.907 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.450 5.448 1.562 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.027 6.167 1.303 1.00 7.13 H new ATOM 0 HG LEU A 50 2.001 4.733 3.695 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.979 3.123 3.247 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.838 3.188 1.883 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.377 4.078 1.800 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.282 4.956 4.740 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.732 6.075 3.432 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.437 6.513 4.571 1.00 9.11 H new ATOM 813 N GLU A 51 1.829 9.204 0.981 1.00 9.43 N ATOM 814 CA GLU A 51 1.398 9.956 -0.168 1.00 11.90 C ATOM 815 C GLU A 51 1.539 9.189 -1.531 1.00 11.49 C ATOM 816 O GLU A 51 2.581 8.670 -1.982 1.00 9.88 O ATOM 817 CB GLU A 51 2.193 11.283 -0.152 1.00 16.56 C ATOM 818 CG GLU A 51 1.837 12.311 -1.266 1.00 26.06 C ATOM 819 CD GLU A 51 2.350 13.665 -1.016 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.107 14.214 0.085 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.122 14.166 -1.884 1.00 32.13 O ATOM 0 H GLU A 51 2.702 9.534 1.393 1.00 9.43 H new ATOM 0 HA GLU A 51 0.326 10.138 -0.098 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.042 11.761 0.816 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.254 11.047 -0.230 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.233 11.953 -2.216 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.753 12.358 -1.370 1.00 26.06 H new ATOM 828 N ASP A 52 0.375 8.994 -2.213 1.00 12.71 N ATOM 829 CA ASP A 52 0.086 8.148 -3.350 1.00 16.56 C ATOM 830 C ASP A 52 1.127 8.378 -4.468 1.00 15.83 C ATOM 831 O ASP A 52 1.601 7.410 -5.123 1.00 17.21 O ATOM 832 CB ASP A 52 -1.264 8.502 -3.956 1.00 21.05 C ATOM 833 CG ASP A 52 -2.278 8.469 -2.803 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.345 7.468 -2.033 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.094 9.446 -2.799 1.00 28.37 O ATOM 0 H ASP A 52 -0.465 9.496 -1.925 1.00 12.71 H new ATOM 0 HA ASP A 52 0.100 7.118 -2.992 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.235 9.488 -4.420 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.539 7.791 -4.735 1.00 21.05 H new ATOM 840 N GLY A 53 1.503 9.652 -4.679 1.00 15.00 N ATOM 841 CA GLY A 53 2.389 10.012 -5.781 1.00 11.77 C ATOM 842 C GLY A 53 3.864 9.777 -5.573 1.00 11.10 C ATOM 843 O GLY A 53 4.649 9.917 -6.538 1.00 11.25 O ATOM 0 H GLY A 53 1.206 10.438 -4.101 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.077 9.454 -6.664 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.242 11.069 -6.004 1.00 11.77 H new ATOM 847 N ARG A 54 4.315 9.402 -4.380 1.00 8.53 N ATOM 848 CA ARG A 54 5.739 9.196 -4.150 1.00 9.05 C ATOM 849 C ARG A 54 6.095 7.781 -4.301 1.00 8.96 C ATOM 850 O ARG A 54 5.196 6.920 -4.170 1.00 11.60 O ATOM 851 CB ARG A 54 6.141 9.684 -2.771 1.00 7.97 C ATOM 852 CG ARG A 54 5.511 11.011 -2.339 1.00 9.62 C ATOM 853 CD ARG A 54 6.112 11.458 -1.000 1.00 12.20 C ATOM 854 NE ARG A 54 5.462 12.788 -0.661 1.00 18.23 N ATOM 855 CZ ARG A 54 5.671 13.409 0.544 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.601 12.972 1.458 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.841 14.329 0.959 1.00 23.38 N ATOM 0 H ARG A 54 3.722 9.236 -3.567 1.00 8.53 H new ATOM 0 HA ARG A 54 6.281 9.775 -4.898 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.875 8.919 -2.041 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.226 9.789 -2.742 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.686 11.772 -3.099 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.431 10.898 -2.244 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.917 10.721 -0.221 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.194 11.563 -1.076 1.00 12.20 H new ATOM 0 HE ARG A 54 4.853 13.232 -1.349 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.172 12.152 1.252 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.720 13.468 2.341 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.037 14.586 0.387 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.997 14.790 1.855 1.00 23.38 H new ATOM 871 N THR A 55 7.406 7.436 -4.446 1.00 9.05 N ATOM 872 CA THR A 55 7.903 6.037 -4.642 1.00 9.03 C ATOM 873 C THR A 55 7.989 5.245 -3.370 1.00 8.15 C ATOM 874 O THR A 55 8.213 5.739 -2.271 1.00 5.91 O ATOM 875 CB THR A 55 9.099 5.954 -5.549 1.00 11.15 C ATOM 876 OG1 THR A 55 10.306 6.516 -4.998 1.00 11.95 O ATOM 877 CG2 THR A 55 8.746 6.619 -6.880 1.00 11.71 C ATOM 0 H THR A 55 8.157 8.126 -4.430 1.00 9.05 H new ATOM 0 HA THR A 55 7.127 5.514 -5.201 1.00 9.03 H new ATOM 0 HB THR A 55 9.326 4.897 -5.688 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.124 7.420 -4.667 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.603 6.568 -7.551 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.900 6.101 -7.332 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.483 7.662 -6.707 1.00 11.71 H new ATOM 885 N LEU A 56 7.904 3.967 -3.551 1.00 6.91 N ATOM 886 CA LEU A 56 8.345 3.007 -2.523 1.00 8.29 C ATOM 887 C LEU A 56 9.748 3.193 -1.926 1.00 8.05 C ATOM 888 O LEU A 56 9.985 3.096 -0.729 1.00 10.17 O ATOM 889 CB LEU A 56 8.240 1.614 -3.107 1.00 6.60 C ATOM 890 CG LEU A 56 8.144 0.452 -2.074 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.705 0.475 -1.459 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.397 -0.913 -2.668 1.00 8.64 C ATOM 0 H LEU A 56 7.534 3.536 -4.398 1.00 6.91 H new ATOM 0 HA LEU A 56 7.681 3.187 -1.677 1.00 8.29 H new ATOM 0 HB2 LEU A 56 7.362 1.576 -3.751 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.109 1.440 -3.742 1.00 6.60 H new ATOM 0 HG LEU A 56 8.921 0.613 -1.327 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.608 -0.330 -0.730 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.535 1.433 -0.967 1.00 9.85 H new ATOM 0 HD13 LEU A 56 5.969 0.338 -2.251 1.00 9.85 H new ATOM 0 HD21 LEU A 56 8.313 -1.670 -1.889 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.662 -1.112 -3.448 1.00 8.64 H new ATOM 0 HD23 LEU A 56 9.399 -0.943 -3.097 1.00 8.64 H new ATOM 904 N SER A 57 10.656 3.768 -2.784 1.00 8.92 N ATOM 905 CA SER A 57 12.005 4.050 -2.261 1.00 9.00 C ATOM 906 C SER A 57 12.113 5.422 -1.573 1.00 9.44 C ATOM 907 O SER A 57 13.091 5.632 -0.880 1.00 10.91 O ATOM 908 CB SER A 57 13.006 4.203 -3.439 1.00 10.32 C ATOM 909 OG SER A 57 14.333 3.852 -2.966 1.00 13.59 O ATOM 0 H SER A 57 10.485 4.021 -3.757 1.00 8.92 H new ATOM 0 HA SER A 57 12.211 3.228 -1.576 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.717 3.557 -4.268 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.996 5.227 -3.814 1.00 10.32 H new ATOM 0 HG SER A 57 14.500 4.290 -2.105 1.00 13.59 H new ATOM 915 N ASP A 58 11.164 6.333 -1.732 1.00 9.11 N ATOM 916 CA ASP A 58 11.128 7.590 -1.035 1.00 7.91 C ATOM 917 C ASP A 58 10.861 7.414 0.484 1.00 9.12 C ATOM 918 O ASP A 58 11.258 8.221 1.303 1.00 8.61 O ATOM 919 CB ASP A 58 10.023 8.599 -1.595 1.00 8.41 C ATOM 920 CG ASP A 58 10.301 9.204 -3.004 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.352 9.865 -3.047 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.544 8.972 -3.957 1.00 11.70 O ATOM 0 H ASP A 58 10.379 6.205 -2.371 1.00 9.11 H new ATOM 0 HA ASP A 58 12.119 8.011 -1.204 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.067 8.077 -1.628 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.915 9.419 -0.885 1.00 8.41 H new ATOM 927 N TYR A 59 10.146 6.329 0.848 1.00 7.97 N ATOM 928 CA TYR A 59 9.688 5.955 2.178 1.00 8.45 C ATOM 929 C TYR A 59 10.519 4.807 2.687 1.00 10.98 C ATOM 930 O TYR A 59 10.336 4.218 3.750 1.00 12.95 O ATOM 931 CB TYR A 59 8.248 5.490 2.170 1.00 7.94 C ATOM 932 CG TYR A 59 7.255 6.562 2.061 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.133 7.509 3.081 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.442 6.680 0.987 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.192 8.531 3.008 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.605 7.801 0.826 1.00 6.52 C ATOM 937 CZ TYR A 59 5.449 8.671 1.906 1.00 6.76 C ATOM 938 OH TYR A 59 4.659 9.804 1.806 1.00 7.63 O ATOM 0 H TYR A 59 9.856 5.643 0.151 1.00 7.97 H new ATOM 0 HA TYR A 59 9.780 6.838 2.810 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.109 4.800 1.338 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.057 4.929 3.085 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.781 7.446 3.942 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.434 5.901 0.239 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.062 9.209 3.839 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.097 7.983 -0.109 1.00 6.52 H new ATOM 0 HH TYR A 59 5.226 10.602 1.839 1.00 7.63 H new ATOM 948 N ASN A 60 11.580 4.478 1.908 1.00 12.38 N ATOM 949 CA ASN A 60 12.684 3.502 2.112 1.00 13.94 C ATOM 950 C ASN A 60 12.266 2.096 2.465 1.00 14.16 C ATOM 951 O ASN A 60 12.962 1.362 3.175 1.00 14.26 O ATOM 952 CB ASN A 60 13.602 4.019 3.163 1.00 19.23 C ATOM 953 CG ASN A 60 14.205 5.403 2.798 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.979 5.646 1.838 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.899 6.423 3.569 1.00 24.09 N ATOM 0 H ASN A 60 11.697 4.948 1.011 1.00 12.38 H new ATOM 0 HA ASN A 60 13.171 3.415 1.141 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.061 4.099 4.106 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.410 3.304 3.319 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.285 7.346 3.371 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.275 6.291 4.365 1.00 24.09 H new ATOM 962 N ILE A 61 11.091 1.625 1.933 1.00 11.08 N ATOM 963 CA ILE A 61 10.577 0.300 2.343 1.00 11.78 C ATOM 964 C ILE A 61 11.579 -0.806 1.796 1.00 13.74 C ATOM 965 O ILE A 61 12.215 -0.541 0.779 1.00 14.60 O ATOM 966 CB ILE A 61 9.157 0.150 1.836 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.264 1.166 2.586 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.722 -1.277 1.943 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.877 1.510 1.977 1.00 11.42 C ATOM 0 H ILE A 61 10.516 2.124 1.254 1.00 11.08 H new ATOM 0 HA ILE A 61 10.531 0.186 3.426 1.00 11.78 H new ATOM 0 HB ILE A 61 9.075 0.386 0.775 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.100 0.786 3.594 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.825 2.095 2.683 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.700 -1.374 1.576 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.383 -1.905 1.346 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.765 -1.593 2.985 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.369 2.234 2.614 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.012 1.934 0.982 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.275 0.604 1.907 1.00 11.42 H new ATOM 981 N GLN A 62 11.729 -2.048 2.392 1.00 13.97 N ATOM 982 CA GLN A 62 12.722 -3.025 2.031 1.00 15.52 C ATOM 983 C GLN A 62 12.053 -4.382 2.059 1.00 13.94 C ATOM 984 O GLN A 62 10.900 -4.539 2.481 1.00 12.15 O ATOM 985 CB GLN A 62 13.886 -2.967 3.004 1.00 19.53 C ATOM 986 CG GLN A 62 14.638 -1.642 3.020 1.00 26.38 C ATOM 987 CD GLN A 62 15.870 -1.661 3.941 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.944 -1.221 5.125 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.906 -2.377 3.450 1.00 32.71 N ATOM 0 H GLN A 62 11.125 -2.362 3.152 1.00 13.97 H new ATOM 0 HA GLN A 62 13.121 -2.829 1.036 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.513 -3.169 4.008 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.587 -3.764 2.758 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.953 -1.397 2.006 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.962 -0.851 3.343 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.868 -2.742 2.498 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.725 -2.553 4.031 1.00 32.71 H new ATOM 998 N LYS A 63 12.741 -5.315 1.435 1.00 11.73 N ATOM 999 CA LYS A 63 12.478 -6.735 1.290 1.00 11.97 C ATOM 1000 C LYS A 63 11.951 -7.385 2.583 1.00 10.41 C ATOM 1001 O LYS A 63 12.545 -7.333 3.673 1.00 9.59 O ATOM 1002 CB LYS A 63 13.703 -7.532 0.710 1.00 13.73 C ATOM 1003 CG LYS A 63 13.452 -9.030 0.526 1.00 16.98 C ATOM 1004 CD LYS A 63 14.622 -9.730 -0.201 1.00 20.19 C ATOM 1005 CE LYS A 63 16.007 -9.485 0.434 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.121 -10.252 -0.152 1.00 25.97 N ATOM 0 H LYS A 63 13.607 -5.065 0.957 1.00 11.73 H new ATOM 0 HA LYS A 63 11.678 -6.799 0.552 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.978 -7.101 -0.253 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.556 -7.398 1.375 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.301 -9.494 1.501 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.533 -9.176 -0.042 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.430 -10.803 -0.222 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.646 -9.390 -1.236 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.240 -8.423 0.356 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.947 -9.721 1.496 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.004 -10.016 0.344 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.931 -11.270 -0.054 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.215 -10.012 -1.160 1.00 25.97 H new ATOM 1020 N GLU A 64 10.689 -7.927 2.515 1.00 10.04 N ATOM 1021 CA GLU A 64 10.049 -8.693 3.583 1.00 10.94 C ATOM 1022 C GLU A 64 9.740 -7.750 4.748 1.00 9.74 C ATOM 1023 O GLU A 64 10.282 -7.891 5.822 1.00 9.42 O ATOM 1024 CB GLU A 64 10.758 -9.963 3.899 1.00 18.31 C ATOM 1025 CG GLU A 64 10.622 -10.977 2.743 1.00 24.16 C ATOM 1026 CD GLU A 64 10.987 -12.376 3.043 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.298 -13.077 3.847 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.010 -12.896 2.455 1.00 31.72 O ATOM 0 H GLU A 64 10.098 -7.828 1.690 1.00 10.04 H new ATOM 0 HA GLU A 64 9.085 -9.081 3.254 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.812 -9.758 4.085 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.350 -10.393 4.814 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.589 -10.962 2.396 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.241 -10.634 1.914 1.00 24.16 H new ATOM 1035 N SER A 65 8.852 -6.774 4.514 1.00 6.85 N ATOM 1036 CA SER A 65 8.400 -5.746 5.420 1.00 6.90 C ATOM 1037 C SER A 65 6.867 -5.667 5.368 1.00 4.72 C ATOM 1038 O SER A 65 6.263 -6.169 4.374 1.00 3.91 O ATOM 1039 CB SER A 65 8.917 -4.268 5.030 1.00 7.28 C ATOM 1040 OG SER A 65 8.494 -3.221 5.867 1.00 10.56 O ATOM 0 H SER A 65 8.401 -6.689 3.603 1.00 6.85 H new ATOM 0 HA SER A 65 8.794 -6.022 6.398 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.007 -4.278 5.019 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.590 -4.048 4.014 1.00 7.28 H new ATOM 0 HG SER A 65 8.864 -2.373 5.543 1.00 10.56 H new ATOM 1046 N THR A 66 6.312 -5.030 6.429 1.00 4.48 N ATOM 1047 CA THR A 66 4.877 -5.119 6.762 1.00 3.80 C ATOM 1048 C THR A 66 4.194 -3.716 6.575 1.00 4.60 C ATOM 1049 O THR A 66 4.493 -2.841 7.351 1.00 5.33 O ATOM 1050 CB THR A 66 4.525 -5.597 8.230 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.140 -6.780 8.624 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.993 -5.805 8.461 1.00 3.40 C ATOM 0 H THR A 66 6.847 -4.445 7.071 1.00 4.48 H new ATOM 0 HA THR A 66 4.507 -5.883 6.079 1.00 3.80 H new ATOM 0 HB THR A 66 4.907 -4.771 8.830 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.870 -7.000 9.540 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.821 -6.132 9.486 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.468 -4.866 8.287 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.621 -6.562 7.771 1.00 3.40 H new ATOM 1060 N LEU A 67 3.250 -3.589 5.704 1.00 4.17 N ATOM 1061 CA LEU A 67 2.445 -2.382 5.437 1.00 3.85 C ATOM 1062 C LEU A 67 1.075 -2.661 5.848 1.00 3.80 C ATOM 1063 O LEU A 67 0.595 -3.797 6.008 1.00 5.54 O ATOM 1064 CB LEU A 67 2.385 -2.082 3.913 1.00 7.18 C ATOM 1065 CG LEU A 67 3.684 -2.105 3.082 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.360 -1.521 1.691 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.710 -1.163 3.730 1.00 11.66 C ATOM 0 H LEU A 67 2.979 -4.367 5.102 1.00 4.17 H new ATOM 0 HA LEU A 67 2.891 -1.542 5.969 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.698 -2.801 3.466 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.937 -1.096 3.792 1.00 7.18 H new ATOM 0 HG LEU A 67 4.072 -3.122 3.022 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.260 -1.523 1.077 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.592 -2.128 1.211 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.998 -0.499 1.801 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.632 -1.173 3.148 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.309 -0.150 3.756 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.919 -1.496 4.747 1.00 11.66 H new ATOM 1079 N HIS A 68 0.313 -1.613 6.060 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.089 -1.733 6.478 1.00 4.17 C ATOM 1081 C HIS A 68 -2.023 -1.003 5.579 1.00 5.32 C ATOM 1082 O HIS A 68 -1.805 0.175 5.232 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.405 -1.212 7.876 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.961 -2.148 8.874 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.357 -2.288 9.222 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.623 -2.960 9.720 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.412 -3.191 10.226 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.793 -3.686 10.548 1.00 16.30 N ATOM 0 H HIS A 68 0.634 -0.651 5.952 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.231 -2.813 6.445 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.919 -0.249 8.030 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.478 -1.047 7.975 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.700 -3.035 9.747 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.328 -3.483 10.717 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.032 -4.409 11.227 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.035 -1.730 5.064 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.005 -1.133 4.079 1.00 3.97 C ATOM 1098 C LEU A 69 -5.301 -0.743 4.783 1.00 5.07 C ATOM 1099 O LEU A 69 -5.918 -1.577 5.488 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.359 -2.183 3.048 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.386 -1.717 1.979 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.619 -0.771 1.031 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.892 -2.967 1.213 1.00 9.96 C ATOM 0 H LEU A 69 -3.213 -2.707 5.296 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.544 -0.257 3.623 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.447 -2.500 2.543 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.759 -3.057 3.561 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.246 -1.207 2.414 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.293 -0.409 0.254 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.231 0.075 1.597 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.791 -1.310 0.571 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.615 -2.662 0.457 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.050 -3.464 0.731 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.367 -3.655 1.913 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.840 0.504 4.665 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.991 0.920 5.364 1.00 6.26 C ATOM 1117 C VAL A 70 -7.856 1.444 4.225 1.00 9.22 C ATOM 1118 O VAL A 70 -7.356 1.900 3.174 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.836 1.866 6.545 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -5.946 1.114 7.588 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.196 3.268 6.206 1.00 8.54 C ATOM 0 H VAL A 70 -5.447 1.225 4.061 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.421 0.098 5.937 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.832 2.111 6.915 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.798 1.746 8.463 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.439 0.189 7.887 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -4.979 0.882 7.141 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.129 3.867 7.114 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.198 3.122 5.794 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.818 3.785 5.475 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.182 1.360 4.319 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.116 1.683 3.220 1.00 16.06 C ATOM 1133 C LEU A 71 -11.043 2.802 3.673 1.00 18.09 C ATOM 1134 O LEU A 71 -11.580 2.715 4.765 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.950 0.477 2.764 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.118 -0.715 2.269 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.080 -1.821 1.772 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.200 -0.326 1.131 1.00 19.57 C ATOM 0 H LEU A 71 -9.654 1.061 5.172 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.517 1.992 2.363 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.576 0.149 3.593 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.620 0.794 1.965 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.504 -1.067 3.098 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.501 -2.674 1.417 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.726 -2.136 2.591 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.691 -1.433 0.957 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.629 -1.197 0.810 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.793 0.047 0.296 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.515 0.453 1.466 1.00 19.57 H new