USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 316 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 1 ASP N :NH3+ -123:sc= -2.3! (180deg=-3.6!) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.765 K(o=-1.5,f=-6.8) USER MOD Single : A 2 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.27) USER MOD Single : A 3 ASN : amide:sc=-0.00896 X(o=-0.009,f=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0669 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 14 GLN : amide:sc= 0.405 K(o=0.41,f=-0.84) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.15) USER MOD Single : A 17 HIS : no HD1:sc= -0.0297 K(o=-0.03,f=-2.2!) USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= -0.973 (180deg=-1.01) USER MOD Single : A 19 ASN : amide:sc= -0.0369 K(o=-0.037,f=-1.2) USER MOD Single : A 24 ASN : amide:sc= 0.459 K(o=0.46,f=-2.4!) USER MOD Single : A 28 THR OG1 : rot 43:sc= 0.552 USER MOD Single : A 34 LYS NZ :NH3+ 168:sc= 1.04 (180deg=0.511) USER MOD Single : A 35 THR OG1 : rot 174:sc= -0.488 USER MOD Single : A 36 SER OG : rot -94:sc= 1.07! USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.315 K(o=-0.32,f=-2.6!) USER MOD Single : A 43 ASN : amide:sc= -0.0265 X(o=-0.026,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0906 USER MOD Single : A 52 SER OG : rot -171:sc= 1.08 USER MOD Single : A 53 THR OG1 : rot 96:sc= 1.08 USER MOD Single : A 54 THR OG1 : rot -129:sc= 1.38 USER MOD Single : A 58 GLN : amide:sc= 1.99 K(o=2,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.383 -2.701 -8.426 1.00 0.00 N ATOM 2 CA ASP A 1 -8.689 -2.148 -8.741 1.00 0.00 C ATOM 3 C ASP A 1 -9.298 -2.923 -9.911 1.00 0.00 C ATOM 4 O ASP A 1 -10.492 -2.805 -10.184 1.00 0.00 O ATOM 5 CB ASP A 1 -8.580 -0.678 -9.153 1.00 0.00 C ATOM 6 CG ASP A 1 -7.711 -0.415 -10.385 1.00 0.00 C ATOM 7 OD1 ASP A 1 -6.474 -0.417 -10.306 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.364 -0.198 -11.476 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.363 -2.999 -7.430 1.00 0.00 H new ATOM 0 H2 ASP A 1 -7.197 -3.522 -9.037 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.652 -1.978 -8.586 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.312 -2.228 -7.850 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.582 -0.295 -9.345 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.177 -0.110 -8.315 1.00 0.00 H new ATOM 13 N GLN A 2 -8.450 -3.699 -10.570 1.00 0.00 N ATOM 14 CA GLN A 2 -8.904 -4.549 -11.658 1.00 0.00 C ATOM 15 C GLN A 2 -8.223 -5.917 -11.584 1.00 0.00 C ATOM 16 O GLN A 2 -7.963 -6.541 -12.612 1.00 0.00 O ATOM 17 CB GLN A 2 -8.654 -3.884 -13.014 1.00 0.00 C ATOM 18 CG GLN A 2 -9.645 -4.390 -14.064 1.00 0.00 C ATOM 19 CD GLN A 2 -11.053 -3.853 -13.793 1.00 0.00 C ATOM 20 OE1 GLN A 2 -11.931 -4.553 -13.315 1.00 0.00 O ATOM 21 NE2 GLN A 2 -11.217 -2.576 -14.125 1.00 0.00 N ATOM 0 H GLN A 2 -7.451 -3.757 -10.372 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.979 -4.695 -11.554 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -8.745 -2.802 -12.915 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -7.635 -4.090 -13.342 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.318 -4.080 -15.057 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.660 -5.480 -14.059 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.439 -2.048 -14.521 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.121 -2.124 -13.984 1.00 0.00 H new ATOM 28 N ASN A 3 -7.953 -6.342 -10.359 1.00 0.00 N ATOM 29 CA ASN A 3 -7.199 -7.565 -10.140 1.00 0.00 C ATOM 30 C ASN A 3 -7.244 -7.928 -8.656 1.00 0.00 C ATOM 31 O ASN A 3 -7.515 -9.074 -8.300 1.00 0.00 O ATOM 32 CB ASN A 3 -5.733 -7.387 -10.540 1.00 0.00 C ATOM 33 CG ASN A 3 -5.073 -8.739 -10.818 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.030 -9.220 -11.939 1.00 0.00 O ATOM 35 ND2 ASN A 3 -4.562 -9.324 -9.738 1.00 0.00 N ATOM 0 H ASN A 3 -8.243 -5.861 -9.507 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.646 -8.350 -10.749 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.668 -6.757 -11.427 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.195 -6.872 -9.744 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.100 -10.230 -9.819 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.632 -8.867 -8.829 1.00 0.00 H new ATOM 40 N CYS A 4 -6.973 -6.930 -7.827 1.00 0.00 N ATOM 41 CA CYS A 4 -7.011 -7.122 -6.386 1.00 0.00 C ATOM 42 C CYS A 4 -7.278 -5.765 -5.729 1.00 0.00 C ATOM 43 O CYS A 4 -7.214 -4.729 -6.387 1.00 0.00 O ATOM 44 CB CYS A 4 -5.724 -7.764 -5.867 1.00 0.00 C ATOM 45 SG CYS A 4 -4.182 -7.065 -6.560 1.00 0.00 S ATOM 0 H CYS A 4 -6.726 -5.986 -8.125 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.813 -7.814 -6.129 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.696 -7.663 -4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.753 -8.831 -6.087 1.00 0.00 H new ATOM 49 N ASP A 5 -7.570 -5.819 -4.438 1.00 0.00 N ATOM 50 CA ASP A 5 -8.071 -4.649 -3.736 1.00 0.00 C ATOM 51 C ASP A 5 -6.906 -3.705 -3.429 1.00 0.00 C ATOM 52 O ASP A 5 -6.446 -3.631 -2.292 1.00 0.00 O ATOM 53 CB ASP A 5 -8.724 -5.041 -2.409 1.00 0.00 C ATOM 54 CG ASP A 5 -9.888 -6.027 -2.527 1.00 0.00 C ATOM 55 OD1 ASP A 5 -10.225 -6.489 -3.627 1.00 0.00 O ATOM 56 OD2 ASP A 5 -10.466 -6.324 -1.413 1.00 0.00 O ATOM 0 H ASP A 5 -7.470 -6.653 -3.860 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.811 -4.165 -4.373 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.963 -5.477 -1.762 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.082 -4.137 -1.917 1.00 0.00 H new ATOM 61 N ILE A 6 -6.464 -3.007 -4.465 1.00 0.00 N ATOM 62 CA ILE A 6 -5.339 -2.098 -4.329 1.00 0.00 C ATOM 63 C ILE A 6 -5.753 -0.908 -3.462 1.00 0.00 C ATOM 64 O ILE A 6 -4.950 -0.391 -2.687 1.00 0.00 O ATOM 65 CB ILE A 6 -4.803 -1.698 -5.706 1.00 0.00 C ATOM 66 CG1 ILE A 6 -3.382 -1.141 -5.600 1.00 0.00 C ATOM 67 CG2 ILE A 6 -5.752 -0.721 -6.401 1.00 0.00 C ATOM 68 CD1 ILE A 6 -2.762 -0.955 -6.987 1.00 0.00 C ATOM 0 H ILE A 6 -6.865 -3.053 -5.402 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.510 -2.591 -3.821 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.752 -2.593 -6.326 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.400 -0.186 -5.075 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.765 -1.818 -5.010 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.348 -0.453 -7.377 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.728 -1.190 -6.529 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.858 0.178 -5.793 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.752 -0.558 -6.884 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.724 -1.916 -7.500 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.368 -0.258 -7.566 1.00 0.00 H new ATOM 78 N GLY A 7 -7.006 -0.507 -3.621 1.00 0.00 N ATOM 79 CA GLY A 7 -7.471 0.741 -3.044 1.00 0.00 C ATOM 80 C GLY A 7 -8.286 0.488 -1.772 1.00 0.00 C ATOM 81 O GLY A 7 -9.271 1.177 -1.514 1.00 0.00 O ATOM 0 H GLY A 7 -7.713 -1.026 -4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.618 1.379 -2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.082 1.277 -3.771 1.00 0.00 H new ATOM 85 N ASN A 8 -7.842 -0.503 -1.012 1.00 0.00 N ATOM 86 CA ASN A 8 -8.502 -0.840 0.237 1.00 0.00 C ATOM 87 C ASN A 8 -8.106 0.178 1.308 1.00 0.00 C ATOM 88 O ASN A 8 -8.962 0.871 1.856 1.00 0.00 O ATOM 89 CB ASN A 8 -8.082 -2.228 0.725 1.00 0.00 C ATOM 90 CG ASN A 8 -8.666 -2.524 2.108 1.00 0.00 C ATOM 91 OD1 ASN A 8 -7.990 -2.466 3.121 1.00 0.00 O ATOM 92 ND2 ASN A 8 -9.958 -2.843 2.092 1.00 0.00 N ATOM 0 H ASN A 8 -7.034 -1.083 -1.238 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.578 -0.829 0.064 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.418 -2.984 0.015 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.994 -2.289 0.765 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.441 -3.057 2.964 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.465 -2.873 1.207 1.00 0.00 H new ATOM 97 N ILE A 9 -6.810 0.234 1.575 1.00 0.00 N ATOM 98 CA ILE A 9 -6.315 0.965 2.729 1.00 0.00 C ATOM 99 C ILE A 9 -5.855 2.356 2.289 1.00 0.00 C ATOM 100 O ILE A 9 -6.038 3.333 3.014 1.00 0.00 O ATOM 101 CB ILE A 9 -5.233 0.158 3.449 1.00 0.00 C ATOM 102 CG1 ILE A 9 -5.014 0.681 4.871 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.934 0.138 2.641 1.00 0.00 C ATOM 104 CD1 ILE A 9 -6.057 0.107 5.832 1.00 0.00 C ATOM 0 H ILE A 9 -6.087 -0.215 1.012 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.112 1.110 3.459 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.576 -0.873 3.533 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.014 0.413 5.211 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.071 1.770 4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.182 -0.442 3.176 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.118 -0.316 1.667 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.575 1.158 2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.879 0.494 6.835 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.054 0.398 5.502 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.981 -0.980 5.844 1.00 0.00 H new ATOM 114 N THR A 10 -5.265 2.401 1.104 1.00 0.00 N ATOM 115 CA THR A 10 -4.569 3.596 0.660 1.00 0.00 C ATOM 116 C THR A 10 -5.569 4.705 0.328 1.00 0.00 C ATOM 117 O THR A 10 -5.243 5.887 0.415 1.00 0.00 O ATOM 118 CB THR A 10 -3.675 3.211 -0.521 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.532 2.456 -1.374 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.576 2.222 -0.127 1.00 0.00 C ATOM 0 H THR A 10 -5.255 1.629 0.438 1.00 0.00 H new ATOM 0 HA THR A 10 -3.935 4.000 1.449 1.00 0.00 H new ATOM 0 HB THR A 10 -3.221 4.109 -0.940 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.033 2.167 -2.167 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.971 1.983 -1.002 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.943 2.668 0.641 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.029 1.310 0.261 1.00 0.00 H new ATOM 128 N SER A 11 -6.768 4.283 -0.047 1.00 0.00 N ATOM 129 CA SER A 11 -7.814 5.225 -0.407 1.00 0.00 C ATOM 130 C SER A 11 -7.951 6.296 0.677 1.00 0.00 C ATOM 131 O SER A 11 -8.050 7.484 0.373 1.00 0.00 O ATOM 132 CB SER A 11 -9.150 4.511 -0.619 1.00 0.00 C ATOM 133 OG SER A 11 -10.216 5.429 -0.846 1.00 0.00 O ATOM 0 H SER A 11 -7.038 3.301 -0.109 1.00 0.00 H new ATOM 0 HA SER A 11 -7.535 5.702 -1.346 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.068 3.833 -1.469 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.377 3.900 0.255 1.00 0.00 H new ATOM 0 HG SER A 11 -11.051 4.934 -0.978 1.00 0.00 H new ATOM 138 N GLN A 12 -7.952 5.837 1.920 1.00 0.00 N ATOM 139 CA GLN A 12 -8.103 6.738 3.050 1.00 0.00 C ATOM 140 C GLN A 12 -6.748 7.331 3.441 1.00 0.00 C ATOM 141 O GLN A 12 -6.636 8.535 3.667 1.00 0.00 O ATOM 142 CB GLN A 12 -8.752 6.024 4.237 1.00 0.00 C ATOM 143 CG GLN A 12 -9.144 7.021 5.329 1.00 0.00 C ATOM 144 CD GLN A 12 -10.020 6.353 6.393 1.00 0.00 C ATOM 145 OE1 GLN A 12 -10.186 5.146 6.428 1.00 0.00 O ATOM 146 NE2 GLN A 12 -10.567 7.206 7.255 1.00 0.00 N ATOM 0 H GLN A 12 -7.851 4.853 2.169 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.763 7.554 2.754 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.636 5.481 3.901 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.061 5.286 4.644 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.246 7.427 5.795 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.680 7.860 4.885 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.386 8.206 7.168 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.168 6.860 8.003 1.00 0.00 H new ATOM 153 N CYS A 13 -5.753 6.459 3.508 1.00 0.00 N ATOM 154 CA CYS A 13 -4.496 6.805 4.148 1.00 0.00 C ATOM 155 C CYS A 13 -3.804 7.877 3.303 1.00 0.00 C ATOM 156 O CYS A 13 -3.031 8.680 3.823 1.00 0.00 O ATOM 157 CB CYS A 13 -3.607 5.576 4.351 1.00 0.00 C ATOM 158 SG CYS A 13 -2.530 5.644 5.829 1.00 0.00 S ATOM 0 H CYS A 13 -5.792 5.513 3.129 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.690 7.200 5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.242 4.693 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.981 5.448 3.468 1.00 0.00 H new ATOM 162 N GLN A 14 -4.108 7.854 2.013 1.00 0.00 N ATOM 163 CA GLN A 14 -3.570 8.849 1.100 1.00 0.00 C ATOM 164 C GLN A 14 -4.098 10.239 1.460 1.00 0.00 C ATOM 165 O GLN A 14 -3.360 11.221 1.402 1.00 0.00 O ATOM 166 CB GLN A 14 -3.899 8.495 -0.351 1.00 0.00 C ATOM 167 CG GLN A 14 -2.950 7.418 -0.881 1.00 0.00 C ATOM 168 CD GLN A 14 -3.327 7.009 -2.307 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.464 7.130 -2.734 1.00 0.00 O ATOM 170 NE2 GLN A 14 -2.314 6.519 -3.015 1.00 0.00 N ATOM 0 H GLN A 14 -4.719 7.163 1.579 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.485 8.858 1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.928 8.143 -0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.826 9.387 -0.973 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.926 7.790 -0.864 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.983 6.546 -0.228 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.387 6.445 -2.596 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.464 6.217 -3.978 1.00 0.00 H new ATOM 177 N MET A 15 -5.372 10.279 1.822 1.00 0.00 N ATOM 178 CA MET A 15 -6.027 11.542 2.118 1.00 0.00 C ATOM 179 C MET A 15 -5.597 12.075 3.486 1.00 0.00 C ATOM 180 O MET A 15 -5.609 13.283 3.717 1.00 0.00 O ATOM 181 CB MET A 15 -7.544 11.346 2.099 1.00 0.00 C ATOM 182 CG MET A 15 -8.028 10.938 0.706 1.00 0.00 C ATOM 183 SD MET A 15 -9.779 10.598 0.743 1.00 0.00 S ATOM 184 CE MET A 15 -10.039 10.123 -0.959 1.00 0.00 C ATOM 0 H MET A 15 -5.968 9.457 1.917 1.00 0.00 H new ATOM 0 HA MET A 15 -5.736 12.268 1.359 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.824 10.581 2.823 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.037 12.269 2.403 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.819 11.734 -0.008 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.485 10.056 0.367 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.090 9.876 -1.111 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.762 10.949 -1.614 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.424 9.254 -1.192 1.00 0.00 H new ATOM 192 N GLN A 16 -5.229 11.148 4.357 1.00 0.00 N ATOM 193 CA GLN A 16 -4.933 11.494 5.738 1.00 0.00 C ATOM 194 C GLN A 16 -3.630 12.293 5.816 1.00 0.00 C ATOM 195 O GLN A 16 -3.596 13.375 6.401 1.00 0.00 O ATOM 196 CB GLN A 16 -4.862 10.241 6.614 1.00 0.00 C ATOM 197 CG GLN A 16 -6.256 9.660 6.852 1.00 0.00 C ATOM 198 CD GLN A 16 -7.052 10.526 7.830 1.00 0.00 C ATOM 199 OE1 GLN A 16 -6.824 10.527 9.028 1.00 0.00 O ATOM 200 NE2 GLN A 16 -7.998 11.263 7.252 1.00 0.00 N ATOM 0 H GLN A 16 -5.129 10.158 4.134 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.742 12.117 6.118 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.229 9.494 6.135 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.398 10.487 7.569 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.791 9.590 5.905 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.169 8.647 7.245 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.136 11.215 6.243 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.584 11.876 7.819 1.00 0.00 H new ATOM 207 N HIS A 17 -2.590 11.729 5.220 1.00 0.00 N ATOM 208 CA HIS A 17 -1.242 12.226 5.439 1.00 0.00 C ATOM 209 C HIS A 17 -0.318 11.700 4.339 1.00 0.00 C ATOM 210 O HIS A 17 0.405 10.726 4.544 1.00 0.00 O ATOM 211 CB HIS A 17 -0.753 11.872 6.844 1.00 0.00 C ATOM 212 CG HIS A 17 -1.193 10.508 7.322 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.541 10.251 8.636 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.336 9.331 6.647 1.00 0.00 C ATOM 215 CE1 HIS A 17 -1.876 8.973 8.737 1.00 0.00 C ATOM 216 NE2 HIS A 17 -1.748 8.404 7.503 1.00 0.00 N ATOM 0 H HIS A 17 -2.653 10.933 4.586 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.238 13.314 5.381 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.336 11.918 6.861 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.115 12.625 7.544 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.146 9.179 5.595 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.195 8.470 9.638 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.938 7.428 7.276 1.00 0.00 H new ATOM 223 N LYS A 18 -0.370 12.369 3.196 1.00 0.00 N ATOM 224 CA LYS A 18 0.271 11.854 1.998 1.00 0.00 C ATOM 225 C LYS A 18 0.389 12.977 0.965 1.00 0.00 C ATOM 226 O LYS A 18 1.483 13.274 0.489 1.00 0.00 O ATOM 227 CB LYS A 18 -0.470 10.619 1.482 1.00 0.00 C ATOM 228 CG LYS A 18 0.505 9.481 1.177 1.00 0.00 C ATOM 229 CD LYS A 18 1.305 9.771 -0.094 1.00 0.00 C ATOM 230 CE LYS A 18 2.127 8.551 -0.516 1.00 0.00 C ATOM 231 NZ LYS A 18 3.235 8.318 0.436 1.00 0.00 N ATOM 0 H LYS A 18 -0.846 13.263 3.074 1.00 0.00 H new ATOM 0 HA LYS A 18 1.284 11.519 2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.197 10.290 2.225 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.028 10.875 0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.186 9.346 2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.045 8.547 1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.626 10.052 -0.899 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.968 10.620 0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.486 7.671 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.527 8.704 -1.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.813 7.518 0.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.827 9.171 0.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.846 8.101 1.376 1.00 0.00 H new ATOM 240 N ASN A 19 -0.754 13.569 0.649 1.00 0.00 N ATOM 241 CA ASN A 19 -0.769 14.824 -0.081 1.00 0.00 C ATOM 242 C ASN A 19 -0.607 14.542 -1.576 1.00 0.00 C ATOM 243 O ASN A 19 -1.462 14.913 -2.379 1.00 0.00 O ATOM 244 CB ASN A 19 0.384 15.730 0.356 1.00 0.00 C ATOM 245 CG ASN A 19 0.050 17.202 0.108 1.00 0.00 C ATOM 246 OD1 ASN A 19 -0.900 17.543 -0.579 1.00 0.00 O ATOM 247 ND2 ASN A 19 0.880 18.053 0.703 1.00 0.00 N ATOM 0 H ASN A 19 -1.676 13.202 0.886 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.717 15.322 0.125 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.592 15.574 1.415 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.289 15.462 -0.190 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.741 19.058 0.598 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.656 17.701 1.264 1.00 0.00 H new ATOM 252 N CYS A 20 0.496 13.885 -1.906 1.00 0.00 N ATOM 253 CA CYS A 20 0.813 13.604 -3.295 1.00 0.00 C ATOM 254 C CYS A 20 -0.138 12.513 -3.793 1.00 0.00 C ATOM 255 O CYS A 20 -0.319 12.345 -4.998 1.00 0.00 O ATOM 256 CB CYS A 20 2.279 13.206 -3.473 1.00 0.00 C ATOM 257 SG CYS A 20 2.776 11.689 -2.579 1.00 0.00 S ATOM 0 H CYS A 20 1.181 13.539 -1.234 1.00 0.00 H new ATOM 0 HA CYS A 20 0.675 14.506 -3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.476 13.066 -4.536 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.908 14.031 -3.138 1.00 0.00 H new ATOM 261 N GLU A 21 -0.721 11.801 -2.840 1.00 0.00 N ATOM 262 CA GLU A 21 -1.845 10.929 -3.138 1.00 0.00 C ATOM 263 C GLU A 21 -1.388 9.751 -4.002 1.00 0.00 C ATOM 264 O GLU A 21 -2.198 9.133 -4.691 1.00 0.00 O ATOM 265 CB GLU A 21 -2.974 11.704 -3.820 1.00 0.00 C ATOM 266 CG GLU A 21 -4.340 11.110 -3.466 1.00 0.00 C ATOM 267 CD GLU A 21 -4.788 11.559 -2.074 1.00 0.00 C ATOM 268 OE1 GLU A 21 -4.067 12.313 -1.403 1.00 0.00 O ATOM 269 OE2 GLU A 21 -5.932 11.098 -1.695 1.00 0.00 O ATOM 0 H GLU A 21 -0.436 11.810 -1.861 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.234 10.536 -2.199 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.938 12.750 -3.515 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.833 11.683 -4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.078 11.418 -4.207 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.288 10.022 -3.502 1.00 0.00 H new ATOM 275 N ASP A 22 -0.094 9.477 -3.935 1.00 0.00 N ATOM 276 CA ASP A 22 0.501 8.466 -4.792 1.00 0.00 C ATOM 277 C ASP A 22 0.671 7.168 -4.002 1.00 0.00 C ATOM 278 O ASP A 22 0.505 7.154 -2.782 1.00 0.00 O ATOM 279 CB ASP A 22 1.882 8.904 -5.284 1.00 0.00 C ATOM 280 CG ASP A 22 1.890 10.162 -6.155 1.00 0.00 C ATOM 281 OD1 ASP A 22 0.893 10.486 -6.818 1.00 0.00 O ATOM 282 OD2 ASP A 22 2.992 10.832 -6.134 1.00 0.00 O ATOM 0 H ASP A 22 0.559 9.937 -3.301 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.158 8.321 -5.648 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.522 9.076 -4.418 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.326 8.085 -5.851 1.00 0.00 H new ATOM 287 N ALA A 23 0.999 6.109 -4.727 1.00 0.00 N ATOM 288 CA ALA A 23 1.456 4.882 -4.096 1.00 0.00 C ATOM 289 C ALA A 23 2.628 4.309 -4.895 1.00 0.00 C ATOM 290 O ALA A 23 2.786 3.092 -4.985 1.00 0.00 O ATOM 291 CB ALA A 23 0.288 3.899 -3.986 1.00 0.00 C ATOM 0 H ALA A 23 0.957 6.075 -5.746 1.00 0.00 H new ATOM 0 HA ALA A 23 1.812 5.079 -3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.630 2.979 -3.513 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.506 4.343 -3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.094 3.675 -4.982 1.00 0.00 H new ATOM 297 N ASN A 24 3.419 5.212 -5.454 1.00 0.00 N ATOM 298 CA ASN A 24 4.318 4.851 -6.538 1.00 0.00 C ATOM 299 C ASN A 24 5.230 6.038 -6.856 1.00 0.00 C ATOM 300 O ASN A 24 5.485 6.335 -8.021 1.00 0.00 O ATOM 301 CB ASN A 24 3.537 4.503 -7.808 1.00 0.00 C ATOM 302 CG ASN A 24 2.502 5.581 -8.128 1.00 0.00 C ATOM 303 OD1 ASN A 24 1.388 5.579 -7.629 1.00 0.00 O ATOM 304 ND2 ASN A 24 2.929 6.502 -8.987 1.00 0.00 N ATOM 0 H ASN A 24 3.457 6.193 -5.177 1.00 0.00 H new ATOM 0 HA ASN A 24 4.897 3.984 -6.221 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.227 4.396 -8.645 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.039 3.542 -7.681 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.312 7.265 -9.265 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.874 6.445 -9.368 1.00 0.00 H new ATOM 309 N GLY A 25 5.695 6.685 -5.797 1.00 0.00 N ATOM 310 CA GLY A 25 6.492 7.890 -5.948 1.00 0.00 C ATOM 311 C GLY A 25 7.036 8.361 -4.596 1.00 0.00 C ATOM 312 O GLY A 25 8.234 8.267 -4.339 1.00 0.00 O ATOM 0 H GLY A 25 5.535 6.397 -4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.320 7.699 -6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.885 8.678 -6.394 1.00 0.00 H new ATOM 316 N CYS A 26 6.127 8.856 -3.769 1.00 0.00 N ATOM 317 CA CYS A 26 6.511 9.425 -2.489 1.00 0.00 C ATOM 318 C CYS A 26 6.928 8.281 -1.562 1.00 0.00 C ATOM 319 O CYS A 26 8.027 8.293 -1.010 1.00 0.00 O ATOM 320 CB CYS A 26 5.389 10.269 -1.885 1.00 0.00 C ATOM 321 SG CYS A 26 4.815 11.650 -2.938 1.00 0.00 S ATOM 0 H CYS A 26 5.125 8.875 -3.961 1.00 0.00 H new ATOM 0 HA CYS A 26 7.352 10.105 -2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.541 9.619 -1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.731 10.675 -0.933 1.00 0.00 H new ATOM 325 N ASP A 27 6.027 7.319 -1.418 1.00 0.00 N ATOM 326 CA ASP A 27 6.319 6.132 -0.633 1.00 0.00 C ATOM 327 C ASP A 27 7.033 6.541 0.657 1.00 0.00 C ATOM 328 O ASP A 27 8.010 5.909 1.056 1.00 0.00 O ATOM 329 CB ASP A 27 7.236 5.177 -1.400 1.00 0.00 C ATOM 330 CG ASP A 27 7.104 3.703 -1.011 1.00 0.00 C ATOM 331 OD1 ASP A 27 6.279 2.966 -1.573 1.00 0.00 O ATOM 332 OD2 ASP A 27 7.902 3.312 -0.077 1.00 0.00 O ATOM 0 H ASP A 27 5.095 7.338 -1.832 1.00 0.00 H new ATOM 0 HA ASP A 27 5.376 5.630 -0.417 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.029 5.276 -2.466 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.270 5.487 -1.246 1.00 0.00 H new ATOM 337 N THR A 28 6.517 7.595 1.272 1.00 0.00 N ATOM 338 CA THR A 28 7.098 8.099 2.505 1.00 0.00 C ATOM 339 C THR A 28 6.283 7.626 3.710 1.00 0.00 C ATOM 340 O THR A 28 6.808 6.949 4.592 1.00 0.00 O ATOM 341 CB THR A 28 7.191 9.622 2.395 1.00 0.00 C ATOM 342 OG1 THR A 28 8.230 9.839 1.444 1.00 0.00 O ATOM 343 CG2 THR A 28 7.720 10.270 3.677 1.00 0.00 C ATOM 0 H THR A 28 5.704 8.113 0.940 1.00 0.00 H new ATOM 0 HA THR A 28 8.104 7.707 2.658 1.00 0.00 H new ATOM 0 HB THR A 28 6.208 10.029 2.160 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.130 9.208 0.701 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.766 11.351 3.546 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.053 10.033 4.506 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.718 9.888 3.893 1.00 0.00 H new ATOM 351 N ILE A 29 5.011 8.000 3.709 1.00 0.00 N ATOM 352 CA ILE A 29 4.122 7.634 4.798 1.00 0.00 C ATOM 353 C ILE A 29 3.415 6.322 4.454 1.00 0.00 C ATOM 354 O ILE A 29 3.231 5.467 5.318 1.00 0.00 O ATOM 355 CB ILE A 29 3.164 8.784 5.116 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.847 9.842 5.985 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.876 8.263 5.756 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.882 9.409 7.452 1.00 0.00 C ATOM 0 H ILE A 29 4.576 8.553 2.971 1.00 0.00 H new ATOM 0 HA ILE A 29 4.690 7.460 5.712 1.00 0.00 H new ATOM 0 HB ILE A 29 2.887 9.266 4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.863 10.010 5.628 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.316 10.790 5.895 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.213 9.100 5.972 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.381 7.576 5.070 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.115 7.741 6.683 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.373 10.179 8.047 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.864 9.265 7.813 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.435 8.474 7.542 1.00 0.00 H new ATOM 368 N ILE A 30 3.039 6.203 3.188 1.00 0.00 N ATOM 369 CA ILE A 30 2.271 5.054 2.741 1.00 0.00 C ATOM 370 C ILE A 30 3.181 3.827 2.686 1.00 0.00 C ATOM 371 O ILE A 30 2.712 2.710 2.472 1.00 0.00 O ATOM 372 CB ILE A 30 1.571 5.362 1.414 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.215 4.657 1.334 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.471 5.011 0.227 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.920 5.612 1.709 1.00 0.00 C ATOM 0 H ILE A 30 3.252 6.884 2.459 1.00 0.00 H new ATOM 0 HA ILE A 30 1.475 4.828 3.451 1.00 0.00 H new ATOM 0 HB ILE A 30 1.380 6.434 1.368 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.057 4.277 0.325 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.208 3.797 2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.951 5.239 -0.704 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.390 5.595 0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.714 3.949 0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.873 5.087 1.644 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.772 5.971 2.727 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.925 6.459 1.023 1.00 0.00 H new ATOM 385 N GLU A 31 4.467 4.074 2.884 1.00 0.00 N ATOM 386 CA GLU A 31 5.439 2.995 2.933 1.00 0.00 C ATOM 387 C GLU A 31 4.911 1.845 3.792 1.00 0.00 C ATOM 388 O GLU A 31 4.977 0.684 3.391 1.00 0.00 O ATOM 389 CB GLU A 31 6.788 3.494 3.454 1.00 0.00 C ATOM 390 CG GLU A 31 7.803 2.353 3.529 1.00 0.00 C ATOM 391 CD GLU A 31 9.197 2.879 3.879 1.00 0.00 C ATOM 392 OE1 GLU A 31 10.110 2.818 3.042 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.313 3.367 5.067 1.00 0.00 O ATOM 0 H GLU A 31 4.859 5.007 3.013 1.00 0.00 H new ATOM 0 HA GLU A 31 5.593 2.625 1.919 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.166 4.280 2.800 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.659 3.936 4.442 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.485 1.628 4.279 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.838 1.829 2.574 1.00 0.00 H new ATOM 399 N GLU A 32 4.399 2.206 4.960 1.00 0.00 N ATOM 400 CA GLU A 32 3.848 1.220 5.874 1.00 0.00 C ATOM 401 C GLU A 32 2.357 1.017 5.600 1.00 0.00 C ATOM 402 O GLU A 32 1.876 -0.115 5.572 1.00 0.00 O ATOM 403 CB GLU A 32 4.087 1.628 7.329 1.00 0.00 C ATOM 404 CG GLU A 32 3.676 0.508 8.287 1.00 0.00 C ATOM 405 CD GLU A 32 3.985 0.885 9.737 1.00 0.00 C ATOM 406 OE1 GLU A 32 3.076 1.282 10.481 1.00 0.00 O ATOM 407 OE2 GLU A 32 5.221 0.753 10.083 1.00 0.00 O ATOM 0 H GLU A 32 4.354 3.169 5.294 1.00 0.00 H new ATOM 0 HA GLU A 32 4.360 0.272 5.707 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.140 1.868 7.475 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.520 2.531 7.555 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.610 0.306 8.179 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.203 -0.410 8.026 1.00 0.00 H new ATOM 413 N CYS A 33 1.667 2.130 5.404 1.00 0.00 N ATOM 414 CA CYS A 33 0.214 2.124 5.424 1.00 0.00 C ATOM 415 C CYS A 33 -0.280 1.356 4.195 1.00 0.00 C ATOM 416 O CYS A 33 -1.414 0.880 4.171 1.00 0.00 O ATOM 417 CB CYS A 33 -0.358 3.542 5.477 1.00 0.00 C ATOM 418 SG CYS A 33 -2.056 3.660 6.150 1.00 0.00 S ATOM 0 H CYS A 33 2.087 3.043 5.230 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.137 1.627 6.329 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.302 4.162 6.083 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.352 3.959 4.470 1.00 0.00 H new ATOM 422 N LYS A 34 0.596 1.259 3.207 1.00 0.00 N ATOM 423 CA LYS A 34 0.271 0.539 1.986 1.00 0.00 C ATOM 424 C LYS A 34 0.413 -0.964 2.233 1.00 0.00 C ATOM 425 O LYS A 34 -0.580 -1.689 2.258 1.00 0.00 O ATOM 426 CB LYS A 34 1.115 1.054 0.819 1.00 0.00 C ATOM 427 CG LYS A 34 0.764 0.322 -0.477 1.00 0.00 C ATOM 428 CD LYS A 34 2.002 -0.333 -1.091 1.00 0.00 C ATOM 429 CE LYS A 34 2.924 0.714 -1.717 1.00 0.00 C ATOM 430 NZ LYS A 34 4.022 1.061 -0.788 1.00 0.00 N ATOM 0 H LYS A 34 1.531 1.667 3.226 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.766 0.719 1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.952 2.124 0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.173 0.917 1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.008 -0.438 -0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.329 1.024 -1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.543 -0.887 -0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.698 -1.054 -1.849 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.337 0.332 -2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.353 1.609 -1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.745 1.611 -1.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.645 1.627 -0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.449 0.189 -0.414 1.00 0.00 H new ATOM 439 N THR A 35 1.657 -1.388 2.408 1.00 0.00 N ATOM 440 CA THR A 35 1.974 -2.805 2.394 1.00 0.00 C ATOM 441 C THR A 35 1.262 -3.522 3.543 1.00 0.00 C ATOM 442 O THR A 35 1.142 -4.746 3.536 1.00 0.00 O ATOM 443 CB THR A 35 3.496 -2.950 2.438 1.00 0.00 C ATOM 444 OG1 THR A 35 3.951 -2.155 1.346 1.00 0.00 O ATOM 445 CG2 THR A 35 3.960 -4.366 2.086 1.00 0.00 C ATOM 0 H THR A 35 2.457 -0.774 2.560 1.00 0.00 H new ATOM 0 HA THR A 35 1.614 -3.281 1.482 1.00 0.00 H new ATOM 0 HB THR A 35 3.858 -2.686 3.432 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.930 -2.113 1.357 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.048 -4.414 2.132 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.535 -5.075 2.796 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.628 -4.618 1.079 1.00 0.00 H new ATOM 453 N SER A 36 0.808 -2.729 4.503 1.00 0.00 N ATOM 454 CA SER A 36 -0.118 -3.223 5.507 1.00 0.00 C ATOM 455 C SER A 36 -1.038 -4.282 4.894 1.00 0.00 C ATOM 456 O SER A 36 -0.912 -5.468 5.193 1.00 0.00 O ATOM 457 CB SER A 36 -0.944 -2.082 6.103 1.00 0.00 C ATOM 458 OG SER A 36 -1.869 -1.544 5.162 1.00 0.00 O ATOM 0 H SER A 36 1.065 -1.747 4.606 1.00 0.00 H new ATOM 0 HA SER A 36 0.460 -3.676 6.313 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.485 -2.445 6.977 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.276 -1.292 6.447 1.00 0.00 H new ATOM 0 HG SER A 36 -1.466 -0.773 4.711 1.00 0.00 H new ATOM 463 N MET A 37 -1.944 -3.814 4.049 1.00 0.00 N ATOM 464 CA MET A 37 -2.912 -4.698 3.423 1.00 0.00 C ATOM 465 C MET A 37 -2.450 -5.117 2.025 1.00 0.00 C ATOM 466 O MET A 37 -2.772 -6.209 1.562 1.00 0.00 O ATOM 467 CB MET A 37 -4.264 -3.988 3.322 1.00 0.00 C ATOM 468 CG MET A 37 -4.811 -3.654 4.712 1.00 0.00 C ATOM 469 SD MET A 37 -5.221 -5.157 5.584 1.00 0.00 S ATOM 470 CE MET A 37 -5.584 -4.488 7.199 1.00 0.00 C ATOM 0 H MET A 37 -2.028 -2.833 3.783 1.00 0.00 H new ATOM 0 HA MET A 37 -3.007 -5.593 4.038 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.156 -3.073 2.740 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.973 -4.622 2.790 1.00 0.00 H new ATOM 0 HG2 MET A 37 -4.071 -3.087 5.276 1.00 0.00 H new ATOM 0 HG3 MET A 37 -5.695 -3.023 4.622 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.861 -5.298 7.874 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.703 -3.977 7.587 1.00 0.00 H new ATOM 0 HE3 MET A 37 -6.410 -3.781 7.123 1.00 0.00 H new ATOM 478 N VAL A 38 -1.701 -4.224 1.393 1.00 0.00 N ATOM 479 CA VAL A 38 -1.534 -4.276 -0.049 1.00 0.00 C ATOM 480 C VAL A 38 -0.455 -5.303 -0.397 1.00 0.00 C ATOM 481 O VAL A 38 -0.211 -5.579 -1.570 1.00 0.00 O ATOM 482 CB VAL A 38 -1.226 -2.878 -0.590 1.00 0.00 C ATOM 483 CG1 VAL A 38 -0.841 -2.936 -2.070 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.406 -1.931 -0.366 1.00 0.00 C ATOM 0 H VAL A 38 -1.204 -3.461 1.853 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.457 -4.600 -0.529 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.373 -2.485 -0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.627 -1.930 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.044 -3.561 -2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.665 -3.359 -2.644 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.161 -0.945 -0.760 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.286 -2.318 -0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.614 -1.854 0.701 1.00 0.00 H new ATOM 494 N GLU A 39 0.162 -5.841 0.644 1.00 0.00 N ATOM 495 CA GLU A 39 1.041 -6.987 0.483 1.00 0.00 C ATOM 496 C GLU A 39 0.364 -8.059 -0.375 1.00 0.00 C ATOM 497 O GLU A 39 1.004 -8.670 -1.229 1.00 0.00 O ATOM 498 CB GLU A 39 1.456 -7.555 1.842 1.00 0.00 C ATOM 499 CG GLU A 39 2.625 -8.532 1.695 1.00 0.00 C ATOM 500 CD GLU A 39 3.912 -7.794 1.320 1.00 0.00 C ATOM 501 OE1 GLU A 39 4.691 -7.418 2.208 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.090 -7.617 0.055 1.00 0.00 O ATOM 0 H GLU A 39 0.071 -5.505 1.603 1.00 0.00 H new ATOM 0 HA GLU A 39 1.946 -6.657 -0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.740 -6.741 2.509 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.608 -8.063 2.302 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.771 -9.073 2.630 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.391 -9.273 0.931 1.00 0.00 H new ATOM 508 N ARG A 40 -0.921 -8.252 -0.117 1.00 0.00 N ATOM 509 CA ARG A 40 -1.707 -9.193 -0.897 1.00 0.00 C ATOM 510 C ARG A 40 -1.745 -8.762 -2.366 1.00 0.00 C ATOM 511 O ARG A 40 -1.617 -9.592 -3.263 1.00 0.00 O ATOM 512 CB ARG A 40 -3.138 -9.290 -0.365 1.00 0.00 C ATOM 513 CG ARG A 40 -3.971 -10.259 -1.207 1.00 0.00 C ATOM 514 CD ARG A 40 -5.039 -9.510 -2.006 1.00 0.00 C ATOM 515 NE ARG A 40 -6.092 -9.005 -1.096 1.00 0.00 N ATOM 516 CZ ARG A 40 -7.333 -8.657 -1.495 1.00 0.00 C ATOM 517 NH1 ARG A 40 -7.673 -8.705 -2.800 1.00 0.00 N ATOM 518 NH2 ARG A 40 -8.211 -8.267 -0.589 1.00 0.00 N ATOM 0 H ARG A 40 -1.437 -7.773 0.621 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.233 -10.171 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.122 -9.625 0.672 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.601 -8.303 -0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.320 -10.807 -1.888 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.446 -10.995 -0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.585 -8.679 -2.546 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.478 -10.173 -2.752 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.865 -8.915 -0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.989 -9.006 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.614 -8.440 -3.092 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.947 -8.232 0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.153 -8.000 -0.874 1.00 0.00 H new ATOM 528 N CYS A 41 -1.922 -7.465 -2.564 1.00 0.00 N ATOM 529 CA CYS A 41 -2.199 -6.941 -3.891 1.00 0.00 C ATOM 530 C CYS A 41 -0.899 -6.374 -4.465 1.00 0.00 C ATOM 531 O CYS A 41 -0.926 -5.575 -5.400 1.00 0.00 O ATOM 532 CB CYS A 41 -3.315 -5.894 -3.864 1.00 0.00 C ATOM 533 SG CYS A 41 -3.903 -5.357 -5.511 1.00 0.00 S ATOM 0 H CYS A 41 -1.879 -6.760 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.559 -7.744 -4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.160 -6.298 -3.306 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.961 -5.020 -3.317 1.00 0.00 H new ATOM 537 N GLN A 42 0.207 -6.811 -3.882 1.00 0.00 N ATOM 538 CA GLN A 42 1.517 -6.452 -4.398 1.00 0.00 C ATOM 539 C GLN A 42 1.680 -6.963 -5.832 1.00 0.00 C ATOM 540 O GLN A 42 2.545 -6.492 -6.569 1.00 0.00 O ATOM 541 CB GLN A 42 2.629 -6.989 -3.495 1.00 0.00 C ATOM 542 CG GLN A 42 4.006 -6.560 -4.007 1.00 0.00 C ATOM 543 CD GLN A 42 5.050 -6.623 -2.891 1.00 0.00 C ATOM 544 OE1 GLN A 42 4.871 -6.090 -1.808 1.00 0.00 O ATOM 545 NE2 GLN A 42 6.147 -7.302 -3.213 1.00 0.00 N ATOM 0 H GLN A 42 0.223 -7.411 -3.057 1.00 0.00 H new ATOM 0 HA GLN A 42 1.597 -5.365 -4.408 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.485 -6.624 -2.478 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.575 -8.077 -3.453 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.309 -7.207 -4.830 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.951 -5.545 -4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 42 6.233 -7.724 -4.138 1.00 0.00 H new ATOM 0 HE22 GLN A 42 6.903 -7.401 -2.535 1.00 0.00 H new ATOM 552 N ASN A 43 0.835 -7.921 -6.184 1.00 0.00 N ATOM 553 CA ASN A 43 0.734 -8.359 -7.566 1.00 0.00 C ATOM 554 C ASN A 43 0.557 -7.138 -8.471 1.00 0.00 C ATOM 555 O ASN A 43 1.184 -7.047 -9.526 1.00 0.00 O ATOM 556 CB ASN A 43 -0.475 -9.275 -7.766 1.00 0.00 C ATOM 557 CG ASN A 43 -0.483 -9.873 -9.174 1.00 0.00 C ATOM 558 OD1 ASN A 43 0.179 -10.856 -9.463 1.00 0.00 O ATOM 559 ND2 ASN A 43 -1.268 -9.226 -10.032 1.00 0.00 N ATOM 0 H ASN A 43 0.214 -8.406 -5.536 1.00 0.00 H new ATOM 0 HA ASN A 43 1.645 -8.904 -7.815 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.455 -10.076 -7.027 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.394 -8.712 -7.601 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.342 -9.547 -10.997 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.796 -8.409 -9.724 1.00 0.00 H new ATOM 564 N GLN A 44 -0.301 -6.231 -8.026 1.00 0.00 N ATOM 565 CA GLN A 44 -0.658 -5.079 -8.836 1.00 0.00 C ATOM 566 C GLN A 44 0.190 -3.868 -8.441 1.00 0.00 C ATOM 567 O GLN A 44 0.747 -3.189 -9.302 1.00 0.00 O ATOM 568 CB GLN A 44 -2.150 -4.765 -8.714 1.00 0.00 C ATOM 569 CG GLN A 44 -2.599 -3.799 -9.813 1.00 0.00 C ATOM 570 CD GLN A 44 -4.091 -3.484 -9.690 1.00 0.00 C ATOM 571 OE1 GLN A 44 -4.899 -4.317 -9.312 1.00 0.00 O ATOM 572 NE2 GLN A 44 -4.410 -2.237 -10.028 1.00 0.00 N ATOM 0 H GLN A 44 -0.759 -6.271 -7.115 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.453 -5.317 -9.880 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.726 -5.688 -8.779 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.355 -4.329 -7.736 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.022 -2.876 -9.749 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.395 -4.235 -10.791 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.684 -1.590 -10.336 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.381 -1.928 -9.979 1.00 0.00 H new ATOM 579 N GLU A 45 0.263 -3.635 -7.139 1.00 0.00 N ATOM 580 CA GLU A 45 0.974 -2.478 -6.624 1.00 0.00 C ATOM 581 C GLU A 45 2.485 -2.694 -6.730 1.00 0.00 C ATOM 582 O GLU A 45 2.961 -3.825 -6.657 1.00 0.00 O ATOM 583 CB GLU A 45 0.563 -2.180 -5.180 1.00 0.00 C ATOM 584 CG GLU A 45 1.108 -0.824 -4.725 1.00 0.00 C ATOM 585 CD GLU A 45 0.726 0.280 -5.712 1.00 0.00 C ATOM 586 OE1 GLU A 45 -0.362 0.864 -5.599 1.00 0.00 O ATOM 587 OE2 GLU A 45 1.607 0.527 -6.621 1.00 0.00 O ATOM 0 H GLU A 45 -0.159 -4.229 -6.425 1.00 0.00 H new ATOM 0 HA GLU A 45 0.707 -1.612 -7.229 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.524 -2.185 -5.099 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.936 -2.965 -4.522 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.717 -0.584 -3.736 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.193 -0.876 -4.634 1.00 0.00 H new ATOM 593 N PHE A 46 3.197 -1.589 -6.902 1.00 0.00 N ATOM 594 CA PHE A 46 4.580 -1.652 -7.344 1.00 0.00 C ATOM 595 C PHE A 46 5.509 -2.024 -6.187 1.00 0.00 C ATOM 596 O PHE A 46 6.720 -2.138 -6.370 1.00 0.00 O ATOM 597 CB PHE A 46 4.951 -0.257 -7.852 1.00 0.00 C ATOM 598 CG PHE A 46 5.652 0.617 -6.810 1.00 0.00 C ATOM 599 CD1 PHE A 46 4.990 1.000 -5.686 1.00 0.00 C ATOM 600 CD2 PHE A 46 6.939 1.012 -7.009 1.00 0.00 C ATOM 601 CE1 PHE A 46 5.640 1.812 -4.719 1.00 0.00 C ATOM 602 CE2 PHE A 46 7.590 1.824 -6.042 1.00 0.00 C ATOM 603 CZ PHE A 46 6.927 2.207 -4.917 1.00 0.00 C ATOM 0 H PHE A 46 2.842 -0.646 -6.743 1.00 0.00 H new ATOM 0 HA PHE A 46 4.689 -2.410 -8.120 1.00 0.00 H new ATOM 0 HB2 PHE A 46 5.600 -0.359 -8.722 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.046 0.250 -8.187 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.969 0.686 -5.528 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.465 0.708 -7.902 1.00 0.00 H new ATOM 0 HE1 PHE A 46 5.113 2.116 -3.827 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.611 2.137 -6.200 1.00 0.00 H new ATOM 0 HZ PHE A 46 7.422 2.824 -4.182 1.00 0.00 H new ATOM 612 N GLU A 47 4.906 -2.206 -5.021 1.00 0.00 N ATOM 613 CA GLU A 47 5.670 -2.503 -3.821 1.00 0.00 C ATOM 614 C GLU A 47 6.634 -3.662 -4.080 1.00 0.00 C ATOM 615 O GLU A 47 6.272 -4.643 -4.727 1.00 0.00 O ATOM 616 CB GLU A 47 4.744 -2.811 -2.644 1.00 0.00 C ATOM 617 CG GLU A 47 5.546 -3.051 -1.363 1.00 0.00 C ATOM 618 CD GLU A 47 6.457 -1.860 -1.056 1.00 0.00 C ATOM 619 OE1 GLU A 47 7.636 -1.867 -1.438 1.00 0.00 O ATOM 620 OE2 GLU A 47 5.898 -0.902 -0.396 1.00 0.00 O ATOM 0 H GLU A 47 3.897 -2.153 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 47 6.255 -1.622 -3.558 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.052 -1.982 -2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.142 -3.691 -2.871 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.865 -3.217 -0.529 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.146 -3.955 -1.469 1.00 0.00 H new ATOM 626 N SER A 48 7.843 -3.511 -3.559 1.00 0.00 N ATOM 627 CA SER A 48 8.749 -4.640 -3.430 1.00 0.00 C ATOM 628 C SER A 48 8.688 -5.199 -2.007 1.00 0.00 C ATOM 629 O SER A 48 8.424 -6.385 -1.812 1.00 0.00 O ATOM 630 CB SER A 48 10.183 -4.240 -3.782 1.00 0.00 C ATOM 631 OG SER A 48 10.662 -3.186 -2.951 1.00 0.00 O ATOM 0 H SER A 48 8.216 -2.624 -3.221 1.00 0.00 H new ATOM 0 HA SER A 48 8.434 -5.413 -4.132 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.836 -5.107 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.227 -3.928 -4.825 1.00 0.00 H new ATOM 0 HG SER A 48 11.581 -2.961 -3.206 1.00 0.00 H new ATOM 636 N ALA A 49 8.938 -4.319 -1.048 1.00 0.00 N ATOM 637 CA ALA A 49 8.753 -4.664 0.351 1.00 0.00 C ATOM 638 C ALA A 49 8.567 -3.383 1.167 1.00 0.00 C ATOM 639 O ALA A 49 7.567 -3.228 1.865 1.00 0.00 O ATOM 640 CB ALA A 49 9.943 -5.496 0.835 1.00 0.00 C ATOM 0 H ALA A 49 9.267 -3.368 -1.213 1.00 0.00 H new ATOM 0 HA ALA A 49 7.857 -5.271 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 49 9.803 -5.754 1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.014 -6.408 0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 49 10.861 -4.918 0.722 1.00 0.00 H new ATOM 646 N ALA A 50 9.547 -2.498 1.051 1.00 0.00 N ATOM 647 CA ALA A 50 9.378 -1.131 1.513 1.00 0.00 C ATOM 648 C ALA A 50 9.216 -0.206 0.306 1.00 0.00 C ATOM 649 O ALA A 50 8.251 0.552 0.225 1.00 0.00 O ATOM 650 CB ALA A 50 10.568 -0.739 2.392 1.00 0.00 C ATOM 0 H ALA A 50 10.460 -2.701 0.644 1.00 0.00 H new ATOM 0 HA ALA A 50 8.478 -1.040 2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 50 10.442 0.287 2.739 1.00 0.00 H new ATOM 0 HB2 ALA A 50 10.622 -1.408 3.250 1.00 0.00 H new ATOM 0 HB3 ALA A 50 11.489 -0.816 1.813 1.00 0.00 H new ATOM 656 N GLY A 51 10.175 -0.299 -0.604 1.00 0.00 N ATOM 657 CA GLY A 51 10.041 0.341 -1.902 1.00 0.00 C ATOM 658 C GLY A 51 10.120 1.864 -1.773 1.00 0.00 C ATOM 659 O GLY A 51 9.395 2.587 -2.454 1.00 0.00 O ATOM 0 H GLY A 51 11.048 -0.808 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.828 -0.012 -2.569 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.090 0.060 -2.354 1.00 0.00 H new ATOM 663 N SER A 52 11.008 2.306 -0.894 1.00 0.00 N ATOM 664 CA SER A 52 11.170 3.728 -0.645 1.00 0.00 C ATOM 665 C SER A 52 11.486 4.456 -1.953 1.00 0.00 C ATOM 666 O SER A 52 10.928 5.517 -2.226 1.00 0.00 O ATOM 667 CB SER A 52 12.272 3.984 0.386 1.00 0.00 C ATOM 668 OG SER A 52 12.381 5.365 0.718 1.00 0.00 O ATOM 0 H SER A 52 11.622 1.704 -0.346 1.00 0.00 H new ATOM 0 HA SER A 52 10.234 4.114 -0.240 1.00 0.00 H new ATOM 0 HB2 SER A 52 12.065 3.409 1.289 1.00 0.00 H new ATOM 0 HB3 SER A 52 13.225 3.629 -0.006 1.00 0.00 H new ATOM 0 HG SER A 52 13.185 5.509 1.259 1.00 0.00 H new ATOM 673 N THR A 53 12.380 3.858 -2.725 1.00 0.00 N ATOM 674 CA THR A 53 12.634 4.326 -4.077 1.00 0.00 C ATOM 675 C THR A 53 13.309 5.698 -4.048 1.00 0.00 C ATOM 676 O THR A 53 14.519 5.804 -4.242 1.00 0.00 O ATOM 677 CB THR A 53 11.307 4.316 -4.838 1.00 0.00 C ATOM 678 OG1 THR A 53 10.866 2.965 -4.750 1.00 0.00 O ATOM 679 CG2 THR A 53 11.491 4.553 -6.338 1.00 0.00 C ATOM 0 H THR A 53 12.938 3.053 -2.440 1.00 0.00 H new ATOM 0 HA THR A 53 13.329 3.669 -4.600 1.00 0.00 H new ATOM 0 HB THR A 53 10.648 5.081 -4.428 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.242 2.873 -4.000 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.519 4.536 -6.831 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.962 5.523 -6.498 1.00 0.00 H new ATOM 0 HG23 THR A 53 12.123 3.769 -6.755 1.00 0.00 H new ATOM 687 N THR A 54 12.496 6.716 -3.802 1.00 0.00 N ATOM 688 CA THR A 54 12.950 8.088 -3.953 1.00 0.00 C ATOM 689 C THR A 54 13.719 8.536 -2.709 1.00 0.00 C ATOM 690 O THR A 54 14.730 9.229 -2.816 1.00 0.00 O ATOM 691 CB THR A 54 11.729 8.959 -4.259 1.00 0.00 C ATOM 692 OG1 THR A 54 10.726 8.474 -3.369 1.00 0.00 O ATOM 693 CG2 THR A 54 11.152 8.691 -5.650 1.00 0.00 C ATOM 0 H THR A 54 11.527 6.618 -3.500 1.00 0.00 H new ATOM 0 HA THR A 54 13.652 8.183 -4.782 1.00 0.00 H new ATOM 0 HB THR A 54 12.003 10.011 -4.176 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.909 8.277 -3.873 1.00 0.00 H new ATOM 0 HG21 THR A 54 10.288 9.335 -5.816 1.00 0.00 H new ATOM 0 HG22 THR A 54 11.910 8.900 -6.405 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.846 7.647 -5.722 1.00 0.00 H new ATOM 701 N LEU A 55 13.211 8.122 -1.558 1.00 0.00 N ATOM 702 CA LEU A 55 13.839 8.471 -0.294 1.00 0.00 C ATOM 703 C LEU A 55 14.853 7.390 0.083 1.00 0.00 C ATOM 704 O LEU A 55 14.853 6.305 -0.498 1.00 0.00 O ATOM 705 CB LEU A 55 12.777 8.721 0.779 1.00 0.00 C ATOM 706 CG LEU A 55 12.097 10.091 0.743 1.00 0.00 C ATOM 707 CD1 LEU A 55 11.167 10.209 -0.466 1.00 0.00 C ATOM 708 CD2 LEU A 55 11.367 10.376 2.057 1.00 0.00 C ATOM 0 H LEU A 55 12.372 7.548 -1.473 1.00 0.00 H new ATOM 0 HA LEU A 55 14.391 9.406 -0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 55 12.009 7.953 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 55 13.240 8.593 1.757 1.00 0.00 H new ATOM 0 HG LEU A 55 12.869 10.853 0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 55 10.696 11.192 -0.468 1.00 0.00 H new ATOM 0 HD12 LEU A 55 11.743 10.081 -1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 55 10.398 9.438 -0.410 1.00 0.00 H new ATOM 0 HD21 LEU A 55 10.893 11.356 2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 55 10.607 9.613 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 55 12.081 10.362 2.880 1.00 0.00 H new ATOM 719 N GLY A 56 15.691 7.722 1.053 1.00 0.00 N ATOM 720 CA GLY A 56 16.641 6.759 1.585 1.00 0.00 C ATOM 721 C GLY A 56 15.919 5.613 2.296 1.00 0.00 C ATOM 722 O GLY A 56 14.692 5.542 2.280 1.00 0.00 O ATOM 0 H GLY A 56 15.732 8.645 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 56 17.253 6.361 0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 56 17.317 7.256 2.281 1.00 0.00 H new ATOM 726 N PRO A 57 16.734 4.721 2.922 1.00 0.00 N ATOM 727 CA PRO A 57 16.205 3.488 3.479 1.00 0.00 C ATOM 728 C PRO A 57 15.445 3.757 4.779 1.00 0.00 C ATOM 729 O PRO A 57 15.941 3.460 5.865 1.00 0.00 O ATOM 730 CB PRO A 57 17.419 2.593 3.675 1.00 0.00 C ATOM 731 CG PRO A 57 18.626 3.517 3.657 1.00 0.00 C ATOM 732 CD PRO A 57 18.175 4.862 3.112 1.00 0.00 C ATOM 0 HA PRO A 57 15.475 3.010 2.826 1.00 0.00 H new ATOM 0 HB2 PRO A 57 17.356 2.051 4.619 1.00 0.00 H new ATOM 0 HB3 PRO A 57 17.486 1.847 2.883 1.00 0.00 H new ATOM 0 HG2 PRO A 57 19.035 3.630 4.661 1.00 0.00 H new ATOM 0 HG3 PRO A 57 19.418 3.099 3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 57 18.406 5.669 3.808 1.00 0.00 H new ATOM 0 HD3 PRO A 57 18.677 5.097 2.174 1.00 0.00 H new ATOM 737 N GLN A 58 14.253 4.315 4.626 1.00 0.00 N ATOM 738 CA GLN A 58 13.376 4.531 5.763 1.00 0.00 C ATOM 739 C GLN A 58 12.430 3.341 5.937 1.00 0.00 C ATOM 740 O GLN A 58 11.725 3.244 6.941 1.00 0.00 O ATOM 741 CB GLN A 58 12.592 5.836 5.612 1.00 0.00 C ATOM 742 CG GLN A 58 11.758 5.830 4.330 1.00 0.00 C ATOM 743 CD GLN A 58 10.503 6.690 4.488 1.00 0.00 C ATOM 744 OE1 GLN A 58 10.488 7.872 4.186 1.00 0.00 O ATOM 745 NE2 GLN A 58 9.455 6.033 4.976 1.00 0.00 N ATOM 0 H GLN A 58 13.874 4.624 3.731 1.00 0.00 H new ATOM 0 HA GLN A 58 13.991 4.617 6.659 1.00 0.00 H new ATOM 0 HB2 GLN A 58 11.939 5.974 6.474 1.00 0.00 H new ATOM 0 HB3 GLN A 58 13.282 6.679 5.597 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.358 6.204 3.500 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.474 4.807 4.082 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.537 5.043 5.208 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.570 6.519 5.118 1.00 0.00 H new TER 752 GLN A 58