USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=14 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 52 SER OG : rot -62:sc= 0.951 USER MOD Set 1.2: A 58 GLN : amide:sc= 1.87 K(o=2.8,f=-2.2!) USER MOD Set 2.1: A 35 THR OG1 : rot 131:sc= 0.56 USER MOD Set 2.2: A 54 THR OG1 : rot 125:sc= 1.31 USER MOD Set 3.1: A 1 ASP N :NH3+ -124:sc= 0.141 (180deg=0) USER MOD Set 3.2: A 43 ASN : amide:sc= -0.179 X(o=-0.23,f=-0.048) USER MOD Set 3.3: A 44 GLN : amide:sc= -0.193 K(o=-0.23,f=-2.2) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= -0.0258 X(o=-0.026,f=-0.01) USER MOD Single : A 8 ASN : amide:sc=-0.00992 X(o=-0.0099,f=-0.0099) USER MOD Single : A 10 THR OG1 : rot 170:sc= -0.315 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 14 GLN : amide:sc= -1.69 K(o=-1.7,f=-7.9!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.153 X(o=-0.15,f=-0.13) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.281 F(o=-0.88,f=-0.28) USER MOD Single : A 18 LYS NZ :NH3+ -145:sc= -1.63! (180deg=-2.3!) USER MOD Single : A 19 ASN :FLIP amide:sc= -0.288 F(o=-0.79,f=-0.29) USER MOD Single : A 24 ASN : amide:sc= -0.563 X(o=-0.56,f=-0.89) USER MOD Single : A 28 THR OG1 : rot 26:sc= 0.353 USER MOD Single : A 34 LYS NZ :NH3+ 154:sc= 1.23 (180deg=1.13) USER MOD Single : A 36 SER OG : rot 84:sc= 0.955 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0.831 K(o=0.83,f=0) USER MOD Single : A 48 SER OG : rot -16:sc= 0.517 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.941 -5.176 -10.542 1.00 0.00 N ATOM 2 CA ASP A 1 -6.499 -5.792 -11.734 1.00 0.00 C ATOM 3 C ASP A 1 -6.453 -7.314 -11.585 1.00 0.00 C ATOM 4 O ASP A 1 -5.389 -7.921 -11.698 1.00 0.00 O ATOM 5 CB ASP A 1 -5.693 -5.415 -12.979 1.00 0.00 C ATOM 6 CG ASP A 1 -6.326 -5.829 -14.308 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.392 -6.461 -14.339 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.668 -5.472 -15.360 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.637 -4.521 -10.131 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.707 -5.914 -9.847 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.079 -4.651 -10.793 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.524 -5.438 -11.847 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.546 -4.335 -12.985 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.706 -5.871 -12.906 1.00 0.00 H new ATOM 13 N GLN A 2 -7.620 -7.888 -11.330 1.00 0.00 N ATOM 14 CA GLN A 2 -7.729 -9.330 -11.186 1.00 0.00 C ATOM 15 C GLN A 2 -6.822 -9.820 -10.056 1.00 0.00 C ATOM 16 O GLN A 2 -6.298 -10.932 -10.114 1.00 0.00 O ATOM 17 CB GLN A 2 -7.401 -10.040 -12.500 1.00 0.00 C ATOM 18 CG GLN A 2 -8.114 -11.390 -12.587 1.00 0.00 C ATOM 19 CD GLN A 2 -7.762 -12.114 -13.888 1.00 0.00 C ATOM 20 OE1 GLN A 2 -6.958 -13.032 -13.920 1.00 0.00 O ATOM 21 NE2 GLN A 2 -8.404 -11.651 -14.956 1.00 0.00 N ATOM 0 H GLN A 2 -8.498 -7.381 -11.219 1.00 0.00 H new ATOM 0 HA GLN A 2 -8.760 -9.573 -10.929 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -7.699 -9.413 -13.340 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.324 -10.188 -12.578 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -7.833 -12.009 -11.735 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.192 -11.240 -12.530 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -9.064 -10.880 -14.859 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -8.236 -12.067 -15.872 1.00 0.00 H new ATOM 28 N ASN A 3 -6.662 -8.967 -9.055 1.00 0.00 N ATOM 29 CA ASN A 3 -5.880 -9.324 -7.884 1.00 0.00 C ATOM 30 C ASN A 3 -6.227 -8.374 -6.735 1.00 0.00 C ATOM 31 O ASN A 3 -5.492 -7.423 -6.469 1.00 0.00 O ATOM 32 CB ASN A 3 -4.382 -9.202 -8.163 1.00 0.00 C ATOM 33 CG ASN A 3 -3.758 -10.575 -8.424 1.00 0.00 C ATOM 34 OD1 ASN A 3 -3.368 -10.908 -9.531 1.00 0.00 O ATOM 35 ND2 ASN A 3 -3.687 -11.349 -7.345 1.00 0.00 N ATOM 0 H ASN A 3 -7.061 -8.029 -9.031 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.115 -10.356 -7.624 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.221 -8.556 -9.026 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.888 -8.730 -7.314 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.287 -12.285 -7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.033 -11.007 -6.448 1.00 0.00 H new ATOM 40 N CYS A 4 -7.343 -8.664 -6.085 1.00 0.00 N ATOM 41 CA CYS A 4 -7.750 -7.902 -4.918 1.00 0.00 C ATOM 42 C CYS A 4 -8.120 -6.488 -5.371 1.00 0.00 C ATOM 43 O CYS A 4 -7.789 -6.083 -6.484 1.00 0.00 O ATOM 44 CB CYS A 4 -6.660 -7.888 -3.843 1.00 0.00 C ATOM 45 SG CYS A 4 -5.828 -6.275 -3.615 1.00 0.00 S ATOM 0 H CYS A 4 -7.979 -9.418 -6.345 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.618 -8.374 -4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.102 -8.190 -2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.909 -8.636 -4.097 1.00 0.00 H new ATOM 49 N ASP A 5 -8.802 -5.776 -4.486 1.00 0.00 N ATOM 50 CA ASP A 5 -9.148 -4.390 -4.749 1.00 0.00 C ATOM 51 C ASP A 5 -7.946 -3.499 -4.432 1.00 0.00 C ATOM 52 O ASP A 5 -7.933 -2.806 -3.416 1.00 0.00 O ATOM 53 CB ASP A 5 -10.316 -3.937 -3.869 1.00 0.00 C ATOM 54 CG ASP A 5 -11.618 -4.714 -4.073 1.00 0.00 C ATOM 55 OD1 ASP A 5 -12.565 -4.219 -4.704 1.00 0.00 O ATOM 56 OD2 ASP A 5 -11.640 -5.892 -3.547 1.00 0.00 O ATOM 0 H ASP A 5 -9.124 -6.133 -3.586 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.432 -4.308 -5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.019 -4.023 -2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.507 -2.881 -4.060 1.00 0.00 H new ATOM 61 N ILE A 6 -6.964 -3.546 -5.321 1.00 0.00 N ATOM 62 CA ILE A 6 -5.861 -2.602 -5.270 1.00 0.00 C ATOM 63 C ILE A 6 -6.407 -1.201 -4.990 1.00 0.00 C ATOM 64 O ILE A 6 -7.164 -0.654 -5.792 1.00 0.00 O ATOM 65 CB ILE A 6 -5.020 -2.691 -6.544 1.00 0.00 C ATOM 66 CG1 ILE A 6 -3.982 -1.568 -6.596 1.00 0.00 C ATOM 67 CG2 ILE A 6 -5.910 -2.706 -7.789 1.00 0.00 C ATOM 68 CD1 ILE A 6 -2.986 -1.689 -5.440 1.00 0.00 C ATOM 0 H ILE A 6 -6.910 -4.224 -6.081 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.185 -2.850 -4.452 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.474 -3.634 -6.527 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.449 -1.604 -7.546 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.484 -0.601 -6.549 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.287 -2.770 -8.681 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.576 -3.568 -7.750 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.502 -1.791 -7.824 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.259 -0.879 -5.500 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.520 -1.628 -4.492 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.469 -2.646 -5.504 1.00 0.00 H new ATOM 78 N GLY A 7 -6.004 -0.660 -3.850 1.00 0.00 N ATOM 79 CA GLY A 7 -6.187 0.758 -3.589 1.00 0.00 C ATOM 80 C GLY A 7 -7.325 0.990 -2.593 1.00 0.00 C ATOM 81 O GLY A 7 -7.649 2.132 -2.270 1.00 0.00 O ATOM 0 H GLY A 7 -5.551 -1.178 -3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.263 1.181 -3.196 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.404 1.278 -4.522 1.00 0.00 H new ATOM 85 N ASN A 8 -7.901 -0.111 -2.136 1.00 0.00 N ATOM 86 CA ASN A 8 -9.047 -0.042 -1.245 1.00 0.00 C ATOM 87 C ASN A 8 -8.597 0.488 0.118 1.00 0.00 C ATOM 88 O ASN A 8 -9.369 1.137 0.822 1.00 0.00 O ATOM 89 CB ASN A 8 -9.667 -1.425 -1.034 1.00 0.00 C ATOM 90 CG ASN A 8 -10.846 -1.355 -0.062 1.00 0.00 C ATOM 91 OD1 ASN A 8 -10.765 -1.763 1.084 1.00 0.00 O ATOM 92 ND2 ASN A 8 -11.945 -0.817 -0.584 1.00 0.00 N ATOM 0 H ASN A 8 -7.596 -1.057 -2.366 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.786 0.618 -1.699 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.003 -1.827 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.913 -2.110 -0.648 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -12.788 -0.726 -0.016 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.945 -0.495 -1.552 1.00 0.00 H new ATOM 97 N ILE A 9 -7.349 0.190 0.450 1.00 0.00 N ATOM 98 CA ILE A 9 -6.828 0.512 1.767 1.00 0.00 C ATOM 99 C ILE A 9 -6.206 1.910 1.737 1.00 0.00 C ATOM 100 O ILE A 9 -6.315 2.663 2.703 1.00 0.00 O ATOM 101 CB ILE A 9 -5.867 -0.577 2.245 1.00 0.00 C ATOM 102 CG1 ILE A 9 -5.052 -0.101 3.450 1.00 0.00 C ATOM 103 CG2 ILE A 9 -4.971 -1.059 1.101 1.00 0.00 C ATOM 104 CD1 ILE A 9 -3.736 0.537 3.003 1.00 0.00 C ATOM 0 H ILE A 9 -6.684 -0.271 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.635 0.536 2.499 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.458 -1.432 2.574 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.633 0.620 4.025 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.846 -0.943 4.110 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.297 -1.833 1.468 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.590 -1.466 0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.387 -0.222 0.718 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.176 0.867 3.878 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.147 -0.194 2.449 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.946 1.394 2.363 1.00 0.00 H new ATOM 114 N THR A 10 -5.567 2.215 0.616 1.00 0.00 N ATOM 115 CA THR A 10 -4.762 3.420 0.519 1.00 0.00 C ATOM 116 C THR A 10 -5.652 4.663 0.559 1.00 0.00 C ATOM 117 O THR A 10 -5.300 5.663 1.183 1.00 0.00 O ATOM 118 CB THR A 10 -3.915 3.320 -0.752 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.862 3.043 -1.780 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.998 2.095 -0.751 1.00 0.00 C ATOM 0 H THR A 10 -5.591 1.648 -0.232 1.00 0.00 H new ATOM 0 HA THR A 10 -4.089 3.515 1.371 1.00 0.00 H new ATOM 0 HB THR A 10 -3.314 4.223 -0.858 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.427 3.121 -2.655 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.420 2.072 -1.675 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.320 2.149 0.100 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.600 1.190 -0.678 1.00 0.00 H new ATOM 128 N SER A 11 -6.789 4.559 -0.113 1.00 0.00 N ATOM 129 CA SER A 11 -7.653 5.711 -0.305 1.00 0.00 C ATOM 130 C SER A 11 -7.819 6.466 1.016 1.00 0.00 C ATOM 131 O SER A 11 -7.867 7.696 1.030 1.00 0.00 O ATOM 132 CB SER A 11 -9.020 5.290 -0.849 1.00 0.00 C ATOM 133 OG SER A 11 -9.866 6.411 -1.090 1.00 0.00 O ATOM 0 H SER A 11 -7.132 3.694 -0.531 1.00 0.00 H new ATOM 0 HA SER A 11 -7.187 6.369 -1.038 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.885 4.731 -1.775 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.502 4.618 -0.139 1.00 0.00 H new ATOM 0 HG SER A 11 -10.728 6.101 -1.438 1.00 0.00 H new ATOM 138 N GLN A 12 -7.902 5.699 2.094 1.00 0.00 N ATOM 139 CA GLN A 12 -8.082 6.280 3.413 1.00 0.00 C ATOM 140 C GLN A 12 -6.802 6.989 3.860 1.00 0.00 C ATOM 141 O GLN A 12 -6.858 8.073 4.439 1.00 0.00 O ATOM 142 CB GLN A 12 -8.502 5.215 4.428 1.00 0.00 C ATOM 143 CG GLN A 12 -8.950 5.857 5.742 1.00 0.00 C ATOM 144 CD GLN A 12 -9.612 4.826 6.658 1.00 0.00 C ATOM 145 OE1 GLN A 12 -9.571 3.629 6.421 1.00 0.00 O ATOM 146 NE2 GLN A 12 -10.224 5.354 7.714 1.00 0.00 N ATOM 0 H GLN A 12 -7.848 4.681 2.080 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.882 7.018 3.358 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.314 4.615 4.017 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.669 4.538 4.615 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.091 6.299 6.247 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.649 6.667 5.535 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.220 6.364 7.853 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.697 4.748 8.385 1.00 0.00 H new ATOM 153 N CYS A 13 -5.678 6.348 3.575 1.00 0.00 N ATOM 154 CA CYS A 13 -4.408 6.783 4.129 1.00 0.00 C ATOM 155 C CYS A 13 -3.957 8.035 3.375 1.00 0.00 C ATOM 156 O CYS A 13 -3.362 8.938 3.963 1.00 0.00 O ATOM 157 CB CYS A 13 -3.356 5.672 4.071 1.00 0.00 C ATOM 158 SG CYS A 13 -3.872 4.086 4.823 1.00 0.00 S ATOM 0 H CYS A 13 -5.621 5.531 2.967 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.532 7.022 5.185 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.092 5.495 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.453 6.019 4.573 1.00 0.00 H new ATOM 162 N GLN A 14 -4.258 8.051 2.085 1.00 0.00 N ATOM 163 CA GLN A 14 -3.670 9.034 1.191 1.00 0.00 C ATOM 164 C GLN A 14 -3.754 10.431 1.808 1.00 0.00 C ATOM 165 O GLN A 14 -2.747 10.979 2.253 1.00 0.00 O ATOM 166 CB GLN A 14 -4.345 8.999 -0.182 1.00 0.00 C ATOM 167 CG GLN A 14 -4.225 7.613 -0.817 1.00 0.00 C ATOM 168 CD GLN A 14 -2.920 6.931 -0.403 1.00 0.00 C ATOM 169 OE1 GLN A 14 -2.878 6.109 0.497 1.00 0.00 O ATOM 170 NE2 GLN A 14 -1.860 7.316 -1.109 1.00 0.00 N ATOM 0 H GLN A 14 -4.902 7.399 1.637 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.619 8.784 1.049 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.397 9.267 -0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.888 9.743 -0.835 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.073 6.997 -0.517 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.264 7.702 -1.903 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.965 8.009 -1.850 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.942 6.918 -0.909 1.00 0.00 H new ATOM 177 N MET A 15 -4.965 10.967 1.816 1.00 0.00 N ATOM 178 CA MET A 15 -5.150 12.396 2.008 1.00 0.00 C ATOM 179 C MET A 15 -4.943 12.784 3.474 1.00 0.00 C ATOM 180 O MET A 15 -4.846 13.966 3.798 1.00 0.00 O ATOM 181 CB MET A 15 -6.562 12.792 1.571 1.00 0.00 C ATOM 182 CG MET A 15 -6.758 12.553 0.072 1.00 0.00 C ATOM 183 SD MET A 15 -8.403 13.047 -0.415 1.00 0.00 S ATOM 184 CE MET A 15 -8.342 12.654 -2.155 1.00 0.00 C ATOM 0 H MET A 15 -5.828 10.438 1.693 1.00 0.00 H new ATOM 0 HA MET A 15 -4.411 12.923 1.404 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.296 12.216 2.134 1.00 0.00 H new ATOM 0 HB3 MET A 15 -6.737 13.843 1.802 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.017 13.117 -0.495 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.602 11.499 -0.160 1.00 0.00 H new ATOM 0 HE1 MET A 15 -9.297 12.902 -2.618 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.548 13.230 -2.630 1.00 0.00 H new ATOM 0 HE3 MET A 15 -8.144 11.590 -2.281 1.00 0.00 H new ATOM 192 N GLN A 16 -4.881 11.765 4.319 1.00 0.00 N ATOM 193 CA GLN A 16 -4.661 11.983 5.739 1.00 0.00 C ATOM 194 C GLN A 16 -3.256 12.538 5.979 1.00 0.00 C ATOM 195 O GLN A 16 -3.057 13.378 6.855 1.00 0.00 O ATOM 196 CB GLN A 16 -4.884 10.695 6.532 1.00 0.00 C ATOM 197 CG GLN A 16 -6.370 10.334 6.586 1.00 0.00 C ATOM 198 CD GLN A 16 -7.127 11.266 7.535 1.00 0.00 C ATOM 199 OE1 GLN A 16 -7.052 11.152 8.749 1.00 0.00 O ATOM 200 NE2 GLN A 16 -7.857 12.191 6.919 1.00 0.00 N ATOM 0 H GLN A 16 -4.979 10.787 4.048 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.386 12.717 6.091 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.325 9.880 6.073 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.499 10.816 7.544 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.800 10.399 5.587 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.485 9.302 6.916 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.875 12.231 5.900 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.399 12.861 7.466 1.00 0.00 H new ATOM 207 N HIS A 17 -2.316 12.048 5.185 1.00 0.00 N ATOM 208 CA HIS A 17 -0.909 12.308 5.438 1.00 0.00 C ATOM 209 C HIS A 17 -0.085 11.922 4.209 1.00 0.00 C ATOM 210 O HIS A 17 0.756 11.027 4.278 1.00 0.00 O ATOM 211 CB HIS A 17 -0.446 11.597 6.712 1.00 0.00 C ATOM 212 CG HIS A 17 -1.042 10.223 6.899 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.239 9.208 6.009 1.00 0.00 N flip ATOM 214 CD2 HIS A 17 -1.515 9.771 8.118 1.00 0.00 C flip ATOM 215 CE1 HIS A 17 -1.800 8.190 6.651 1.00 0.00 C flip ATOM 216 NE2 HIS A 17 -1.972 8.538 7.958 1.00 0.00 N flip ATOM 0 H HIS A 17 -2.501 11.471 4.364 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.758 13.374 5.611 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.640 11.511 6.694 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.702 12.213 7.574 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.512 10.329 9.043 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.075 7.243 6.211 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.381 7.951 8.685 1.00 0.00 H new ATOM 223 N LYS A 18 -0.356 12.614 3.113 1.00 0.00 N ATOM 224 CA LYS A 18 0.526 12.564 1.959 1.00 0.00 C ATOM 225 C LYS A 18 0.714 13.977 1.405 1.00 0.00 C ATOM 226 O LYS A 18 -0.179 14.816 1.516 1.00 0.00 O ATOM 227 CB LYS A 18 0.002 11.564 0.927 1.00 0.00 C ATOM 228 CG LYS A 18 0.274 10.125 1.370 1.00 0.00 C ATOM 229 CD LYS A 18 0.538 9.220 0.165 1.00 0.00 C ATOM 230 CE LYS A 18 1.982 9.358 -0.319 1.00 0.00 C ATOM 231 NZ LYS A 18 2.892 8.564 0.535 1.00 0.00 N ATOM 0 H LYS A 18 -1.174 13.213 2.999 1.00 0.00 H new ATOM 0 HA LYS A 18 1.512 12.201 2.249 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.069 11.709 0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.477 11.748 -0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.133 10.104 2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.579 9.747 1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.339 8.183 0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.146 9.477 -0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.059 9.022 -1.353 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.279 10.407 -0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.801 9.060 0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.466 8.441 1.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.049 7.632 0.102 1.00 0.00 H new ATOM 240 N ASN A 19 1.883 14.200 0.821 1.00 0.00 N ATOM 241 CA ASN A 19 2.127 15.422 0.074 1.00 0.00 C ATOM 242 C ASN A 19 1.875 15.165 -1.413 1.00 0.00 C ATOM 243 O ASN A 19 1.722 16.105 -2.192 1.00 0.00 O ATOM 244 CB ASN A 19 3.575 15.887 0.235 1.00 0.00 C ATOM 245 CG ASN A 19 4.552 14.815 -0.253 1.00 0.00 C ATOM 246 OD1 ASN A 19 4.927 13.954 0.688 1.00 0.00 O flip ATOM 247 ND2 ASN A 19 4.941 14.774 -1.410 1.00 0.00 N flip ATOM 0 H ASN A 19 2.672 13.554 0.850 1.00 0.00 H new ATOM 0 HA ASN A 19 1.457 16.191 0.459 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.730 16.808 -0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.773 16.115 1.282 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.613 15.467 -2.083 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.594 14.047 -1.703 1.00 0.00 H new ATOM 252 N CYS A 20 1.841 13.887 -1.763 1.00 0.00 N ATOM 253 CA CYS A 20 1.343 13.482 -3.066 1.00 0.00 C ATOM 254 C CYS A 20 0.533 12.194 -2.891 1.00 0.00 C ATOM 255 O CYS A 20 1.029 11.216 -2.333 1.00 0.00 O ATOM 256 CB CYS A 20 2.479 13.309 -4.077 1.00 0.00 C ATOM 257 SG CYS A 20 3.336 11.694 -4.000 1.00 0.00 S ATOM 0 H CYS A 20 2.150 13.119 -1.167 1.00 0.00 H new ATOM 0 HA CYS A 20 0.700 14.263 -3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.076 13.443 -5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.211 14.101 -3.919 1.00 0.00 H new ATOM 261 N GLU A 21 -0.698 12.236 -3.379 1.00 0.00 N ATOM 262 CA GLU A 21 -1.652 11.179 -3.094 1.00 0.00 C ATOM 263 C GLU A 21 -1.242 9.889 -3.809 1.00 0.00 C ATOM 264 O GLU A 21 -1.708 8.805 -3.458 1.00 0.00 O ATOM 265 CB GLU A 21 -3.069 11.598 -3.489 1.00 0.00 C ATOM 266 CG GLU A 21 -3.726 12.421 -2.379 1.00 0.00 C ATOM 267 CD GLU A 21 -2.957 13.720 -2.131 1.00 0.00 C ATOM 268 OE1 GLU A 21 -2.215 13.823 -1.143 1.00 0.00 O ATOM 269 OE2 GLU A 21 -3.151 14.644 -3.011 1.00 0.00 O ATOM 0 H GLU A 21 -1.056 12.986 -3.970 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.650 10.993 -2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.036 12.182 -4.409 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.670 10.712 -3.695 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.756 12.650 -2.653 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.763 11.835 -1.461 1.00 0.00 H new ATOM 275 N ASP A 22 -0.376 10.048 -4.799 1.00 0.00 N ATOM 276 CA ASP A 22 0.154 8.903 -5.520 1.00 0.00 C ATOM 277 C ASP A 22 0.924 8.006 -4.548 1.00 0.00 C ATOM 278 O ASP A 22 1.925 8.426 -3.970 1.00 0.00 O ATOM 279 CB ASP A 22 1.120 9.346 -6.621 1.00 0.00 C ATOM 280 CG ASP A 22 0.528 10.309 -7.651 1.00 0.00 C ATOM 281 OD1 ASP A 22 0.729 11.531 -7.573 1.00 0.00 O ATOM 282 OD2 ASP A 22 -0.175 9.752 -8.578 1.00 0.00 O ATOM 0 H ASP A 22 -0.028 10.952 -5.119 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.684 8.368 -5.968 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.984 9.821 -6.156 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.485 8.460 -7.141 1.00 0.00 H new ATOM 287 N ALA A 23 0.427 6.787 -4.400 1.00 0.00 N ATOM 288 CA ALA A 23 0.911 5.904 -3.352 1.00 0.00 C ATOM 289 C ALA A 23 2.382 5.570 -3.612 1.00 0.00 C ATOM 290 O ALA A 23 3.228 5.754 -2.737 1.00 0.00 O ATOM 291 CB ALA A 23 0.032 4.654 -3.290 1.00 0.00 C ATOM 0 H ALA A 23 -0.306 6.390 -4.988 1.00 0.00 H new ATOM 0 HA ALA A 23 0.850 6.393 -2.380 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.396 3.992 -2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.997 4.943 -3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.070 4.135 -4.248 1.00 0.00 H new ATOM 297 N ASN A 24 2.642 5.085 -4.817 1.00 0.00 N ATOM 298 CA ASN A 24 3.971 4.610 -5.161 1.00 0.00 C ATOM 299 C ASN A 24 4.910 5.808 -5.320 1.00 0.00 C ATOM 300 O ASN A 24 6.113 5.692 -5.091 1.00 0.00 O ATOM 301 CB ASN A 24 3.955 3.843 -6.485 1.00 0.00 C ATOM 302 CG ASN A 24 3.376 4.702 -7.610 1.00 0.00 C ATOM 303 OD1 ASN A 24 4.055 5.511 -8.221 1.00 0.00 O ATOM 304 ND2 ASN A 24 2.086 4.482 -7.849 1.00 0.00 N ATOM 0 H ASN A 24 1.955 5.011 -5.567 1.00 0.00 H new ATOM 0 HA ASN A 24 4.310 3.948 -4.364 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.968 3.535 -6.743 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.363 2.934 -6.376 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.606 5.006 -8.581 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.576 3.790 -7.300 1.00 0.00 H new ATOM 309 N GLY A 25 4.325 6.930 -5.710 1.00 0.00 N ATOM 310 CA GLY A 25 5.113 8.096 -6.074 1.00 0.00 C ATOM 311 C GLY A 25 5.969 8.569 -4.898 1.00 0.00 C ATOM 312 O GLY A 25 7.194 8.611 -4.995 1.00 0.00 O ATOM 0 H GLY A 25 3.316 7.057 -5.782 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.755 7.855 -6.922 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.451 8.901 -6.394 1.00 0.00 H new ATOM 316 N CYS A 26 5.289 8.912 -3.813 1.00 0.00 N ATOM 317 CA CYS A 26 5.968 9.422 -2.634 1.00 0.00 C ATOM 318 C CYS A 26 6.324 8.236 -1.735 1.00 0.00 C ATOM 319 O CYS A 26 7.427 8.172 -1.195 1.00 0.00 O ATOM 320 CB CYS A 26 5.121 10.463 -1.899 1.00 0.00 C ATOM 321 SG CYS A 26 4.918 12.051 -2.785 1.00 0.00 S ATOM 0 H CYS A 26 4.275 8.847 -3.726 1.00 0.00 H new ATOM 0 HA CYS A 26 6.881 9.938 -2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.134 10.040 -1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.575 10.660 -0.928 1.00 0.00 H new ATOM 325 N ASP A 27 5.369 7.327 -1.603 1.00 0.00 N ATOM 326 CA ASP A 27 5.555 6.165 -0.752 1.00 0.00 C ATOM 327 C ASP A 27 6.325 6.576 0.505 1.00 0.00 C ATOM 328 O ASP A 27 7.285 5.912 0.894 1.00 0.00 O ATOM 329 CB ASP A 27 6.364 5.081 -1.468 1.00 0.00 C ATOM 330 CG ASP A 27 7.762 5.509 -1.915 1.00 0.00 C ATOM 331 OD1 ASP A 27 8.762 5.231 -1.236 1.00 0.00 O ATOM 332 OD2 ASP A 27 7.804 6.161 -3.028 1.00 0.00 O ATOM 0 H ASP A 27 4.464 7.372 -2.071 1.00 0.00 H new ATOM 0 HA ASP A 27 4.570 5.772 -0.499 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.458 4.221 -0.805 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.805 4.749 -2.343 1.00 0.00 H new ATOM 337 N THR A 28 5.876 7.669 1.105 1.00 0.00 N ATOM 338 CA THR A 28 6.578 8.241 2.241 1.00 0.00 C ATOM 339 C THR A 28 6.053 7.645 3.548 1.00 0.00 C ATOM 340 O THR A 28 6.748 6.872 4.206 1.00 0.00 O ATOM 341 CB THR A 28 6.436 9.762 2.166 1.00 0.00 C ATOM 342 OG1 THR A 28 7.249 10.134 1.056 1.00 0.00 O ATOM 343 CG2 THR A 28 7.087 10.470 3.357 1.00 0.00 C ATOM 0 H THR A 28 5.035 8.173 0.826 1.00 0.00 H new ATOM 0 HA THR A 28 7.640 7.997 2.214 1.00 0.00 H new ATOM 0 HB THR A 28 5.379 10.025 2.119 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.324 9.377 0.438 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.958 11.547 3.255 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.617 10.134 4.281 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.151 10.233 3.384 1.00 0.00 H new ATOM 351 N ILE A 29 4.830 8.026 3.886 1.00 0.00 N ATOM 352 CA ILE A 29 4.212 7.557 5.114 1.00 0.00 C ATOM 353 C ILE A 29 3.337 6.340 4.808 1.00 0.00 C ATOM 354 O ILE A 29 3.159 5.469 5.658 1.00 0.00 O ATOM 355 CB ILE A 29 3.459 8.697 5.805 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.966 8.902 7.234 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.949 8.463 5.760 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.531 7.749 8.140 1.00 0.00 C ATOM 0 H ILE A 29 4.250 8.655 3.330 1.00 0.00 H new ATOM 0 HA ILE A 29 4.974 7.232 5.823 1.00 0.00 H new ATOM 0 HB ILE A 29 3.658 9.619 5.258 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.053 8.976 7.231 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.583 9.843 7.628 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.438 9.287 6.258 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.620 8.406 4.722 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.710 7.529 6.268 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.904 7.919 9.150 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.443 7.693 8.160 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.936 6.812 7.757 1.00 0.00 H new ATOM 368 N ILE A 30 2.813 6.319 3.591 1.00 0.00 N ATOM 369 CA ILE A 30 1.889 5.271 3.192 1.00 0.00 C ATOM 370 C ILE A 30 2.667 3.973 2.960 1.00 0.00 C ATOM 371 O ILE A 30 2.072 2.909 2.798 1.00 0.00 O ATOM 372 CB ILE A 30 1.064 5.716 1.983 1.00 0.00 C ATOM 373 CG1 ILE A 30 -0.426 5.451 2.210 1.00 0.00 C ATOM 374 CG2 ILE A 30 1.574 5.061 0.698 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.811 4.046 1.739 1.00 0.00 C ATOM 0 H ILE A 30 3.011 7.011 2.868 1.00 0.00 H new ATOM 0 HA ILE A 30 1.169 5.075 3.986 1.00 0.00 H new ATOM 0 HB ILE A 30 1.186 6.793 1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.661 5.561 3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -1.017 6.193 1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.970 5.395 -0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.614 5.343 0.534 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.503 3.977 0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.875 3.883 1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.597 3.948 0.675 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.236 3.306 2.295 1.00 0.00 H new ATOM 385 N GLU A 31 3.985 4.105 2.952 1.00 0.00 N ATOM 386 CA GLU A 31 4.853 2.940 2.980 1.00 0.00 C ATOM 387 C GLU A 31 4.273 1.867 3.904 1.00 0.00 C ATOM 388 O GLU A 31 4.163 0.704 3.518 1.00 0.00 O ATOM 389 CB GLU A 31 6.272 3.323 3.407 1.00 0.00 C ATOM 390 CG GLU A 31 7.139 2.079 3.607 1.00 0.00 C ATOM 391 CD GLU A 31 8.602 2.462 3.842 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.502 1.897 3.204 1.00 0.00 O ATOM 393 OE2 GLU A 31 8.787 3.383 4.726 1.00 0.00 O ATOM 0 H GLU A 31 4.473 5.000 2.927 1.00 0.00 H new ATOM 0 HA GLU A 31 4.911 2.530 1.972 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.722 3.966 2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.235 3.897 4.333 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.768 1.506 4.457 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.064 1.435 2.731 1.00 0.00 H new ATOM 399 N GLU A 32 3.917 2.296 5.105 1.00 0.00 N ATOM 400 CA GLU A 32 3.572 1.361 6.162 1.00 0.00 C ATOM 401 C GLU A 32 2.079 1.028 6.110 1.00 0.00 C ATOM 402 O GLU A 32 1.674 -0.079 6.462 1.00 0.00 O ATOM 403 CB GLU A 32 3.961 1.916 7.533 1.00 0.00 C ATOM 404 CG GLU A 32 2.941 2.947 8.019 1.00 0.00 C ATOM 405 CD GLU A 32 3.450 3.681 9.261 1.00 0.00 C ATOM 406 OE1 GLU A 32 4.317 4.560 9.149 1.00 0.00 O ATOM 407 OE2 GLU A 32 2.911 3.310 10.373 1.00 0.00 O ATOM 0 H GLU A 32 3.860 3.279 5.370 1.00 0.00 H new ATOM 0 HA GLU A 32 4.136 0.441 6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.030 1.100 8.253 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.948 2.375 7.476 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.739 3.666 7.225 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.998 2.451 8.247 1.00 0.00 H new ATOM 413 N CYS A 33 1.302 2.005 5.666 1.00 0.00 N ATOM 414 CA CYS A 33 -0.139 1.837 5.583 1.00 0.00 C ATOM 415 C CYS A 33 -0.441 0.839 4.463 1.00 0.00 C ATOM 416 O CYS A 33 -1.368 0.038 4.574 1.00 0.00 O ATOM 417 CB CYS A 33 -0.853 3.172 5.365 1.00 0.00 C ATOM 418 SG CYS A 33 -2.573 3.233 5.988 1.00 0.00 S ATOM 0 H CYS A 33 1.643 2.916 5.360 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.518 1.448 6.528 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.277 3.960 5.851 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.860 3.394 4.298 1.00 0.00 H new ATOM 422 N LYS A 34 0.358 0.921 3.409 1.00 0.00 N ATOM 423 CA LYS A 34 0.047 0.215 2.178 1.00 0.00 C ATOM 424 C LYS A 34 0.256 -1.286 2.389 1.00 0.00 C ATOM 425 O LYS A 34 -0.706 -2.051 2.434 1.00 0.00 O ATOM 426 CB LYS A 34 0.854 0.790 1.012 1.00 0.00 C ATOM 427 CG LYS A 34 0.549 0.042 -0.287 1.00 0.00 C ATOM 428 CD LYS A 34 0.927 0.885 -1.507 1.00 0.00 C ATOM 429 CE LYS A 34 2.389 1.331 -1.434 1.00 0.00 C ATOM 430 NZ LYS A 34 2.841 1.842 -2.747 1.00 0.00 N ATOM 0 H LYS A 34 1.220 1.466 3.382 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.000 0.357 1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.621 1.848 0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.919 0.722 1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.098 -0.899 -0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.511 -0.207 -0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.764 0.307 -2.417 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.279 1.759 -1.564 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.501 2.107 -0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.016 0.494 -1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.619 2.518 -2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.172 1.049 -3.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.050 2.319 -3.225 1.00 0.00 H new ATOM 439 N THR A 35 1.520 -1.663 2.511 1.00 0.00 N ATOM 440 CA THR A 35 1.910 -3.050 2.323 1.00 0.00 C ATOM 441 C THR A 35 1.219 -3.943 3.356 1.00 0.00 C ATOM 442 O THR A 35 1.082 -5.147 3.148 1.00 0.00 O ATOM 443 CB THR A 35 3.436 -3.125 2.378 1.00 0.00 C ATOM 444 OG1 THR A 35 3.864 -1.845 1.921 1.00 0.00 O ATOM 445 CG2 THR A 35 4.013 -4.100 1.349 1.00 0.00 C ATOM 0 H THR A 35 2.288 -1.031 2.738 1.00 0.00 H new ATOM 0 HA THR A 35 1.588 -3.423 1.351 1.00 0.00 H new ATOM 0 HB THR A 35 3.748 -3.427 3.378 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.528 -1.481 2.543 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.100 -4.115 1.431 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.621 -5.100 1.536 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.729 -3.781 0.346 1.00 0.00 H new ATOM 453 N SER A 36 0.804 -3.318 4.448 1.00 0.00 N ATOM 454 CA SER A 36 0.010 -4.010 5.450 1.00 0.00 C ATOM 455 C SER A 36 -1.037 -4.893 4.771 1.00 0.00 C ATOM 456 O SER A 36 -1.026 -6.112 4.933 1.00 0.00 O ATOM 457 CB SER A 36 -0.666 -3.017 6.398 1.00 0.00 C ATOM 458 OG SER A 36 0.272 -2.377 7.259 1.00 0.00 O ATOM 0 H SER A 36 1.002 -2.340 4.661 1.00 0.00 H new ATOM 0 HA SER A 36 0.677 -4.639 6.040 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.196 -2.263 5.816 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.411 -3.539 6.998 1.00 0.00 H new ATOM 0 HG SER A 36 0.667 -1.608 6.798 1.00 0.00 H new ATOM 463 N MET A 37 -1.918 -4.244 4.023 1.00 0.00 N ATOM 464 CA MET A 37 -3.040 -4.938 3.415 1.00 0.00 C ATOM 465 C MET A 37 -2.751 -5.271 1.951 1.00 0.00 C ATOM 466 O MET A 37 -3.406 -6.132 1.365 1.00 0.00 O ATOM 467 CB MET A 37 -4.291 -4.062 3.503 1.00 0.00 C ATOM 468 CG MET A 37 -4.711 -3.849 4.958 1.00 0.00 C ATOM 469 SD MET A 37 -5.298 -5.384 5.655 1.00 0.00 S ATOM 470 CE MET A 37 -5.372 -4.934 7.381 1.00 0.00 C ATOM 0 H MET A 37 -1.877 -3.244 3.824 1.00 0.00 H new ATOM 0 HA MET A 37 -3.201 -5.871 3.955 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.098 -3.098 3.032 1.00 0.00 H new ATOM 0 HB3 MET A 37 -5.106 -4.529 2.950 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.867 -3.476 5.538 1.00 0.00 H new ATOM 0 HG3 MET A 37 -5.494 -3.093 5.012 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.723 -5.785 7.964 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.379 -4.643 7.724 1.00 0.00 H new ATOM 0 HE3 MET A 37 -6.060 -4.098 7.510 1.00 0.00 H new ATOM 478 N VAL A 38 -1.769 -4.571 1.400 1.00 0.00 N ATOM 479 CA VAL A 38 -1.520 -4.628 -0.030 1.00 0.00 C ATOM 480 C VAL A 38 -0.484 -5.717 -0.318 1.00 0.00 C ATOM 481 O VAL A 38 -0.179 -5.997 -1.476 1.00 0.00 O ATOM 482 CB VAL A 38 -1.098 -3.250 -0.543 1.00 0.00 C ATOM 483 CG1 VAL A 38 -0.513 -3.346 -1.954 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.270 -2.267 -0.501 1.00 0.00 C ATOM 0 H VAL A 38 -1.137 -3.962 1.919 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.430 -4.894 -0.567 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.319 -2.870 0.118 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.221 -2.353 -2.295 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.361 -3.997 -1.942 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.262 -3.757 -2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.943 -1.295 -0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.080 -2.640 -1.127 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.623 -2.165 0.525 1.00 0.00 H new ATOM 494 N GLU A 39 0.028 -6.301 0.755 1.00 0.00 N ATOM 495 CA GLU A 39 1.056 -7.321 0.633 1.00 0.00 C ATOM 496 C GLU A 39 0.688 -8.316 -0.469 1.00 0.00 C ATOM 497 O GLU A 39 1.507 -8.617 -1.337 1.00 0.00 O ATOM 498 CB GLU A 39 1.279 -8.038 1.966 1.00 0.00 C ATOM 499 CG GLU A 39 2.764 -8.330 2.190 1.00 0.00 C ATOM 500 CD GLU A 39 3.315 -9.243 1.093 1.00 0.00 C ATOM 501 OE1 GLU A 39 2.912 -10.412 1.000 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.192 -8.698 0.320 1.00 0.00 O ATOM 0 H GLU A 39 -0.250 -6.088 1.713 1.00 0.00 H new ATOM 0 HA GLU A 39 1.992 -6.834 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.899 -7.423 2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.715 -8.971 1.980 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.324 -7.395 2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.903 -8.800 3.163 1.00 0.00 H new ATOM 508 N ARG A 40 -0.543 -8.799 -0.400 1.00 0.00 N ATOM 509 CA ARG A 40 -1.004 -9.810 -1.336 1.00 0.00 C ATOM 510 C ARG A 40 -1.079 -9.231 -2.750 1.00 0.00 C ATOM 511 O ARG A 40 -0.890 -9.950 -3.730 1.00 0.00 O ATOM 512 CB ARG A 40 -2.382 -10.343 -0.937 1.00 0.00 C ATOM 513 CG ARG A 40 -2.934 -11.290 -2.004 1.00 0.00 C ATOM 514 CD ARG A 40 -4.143 -12.066 -1.476 1.00 0.00 C ATOM 515 NE ARG A 40 -3.705 -13.073 -0.483 1.00 0.00 N ATOM 516 CZ ARG A 40 -4.548 -13.854 0.225 1.00 0.00 C ATOM 517 NH1 ARG A 40 -5.881 -13.779 0.027 1.00 0.00 N ATOM 518 NH2 ARG A 40 -4.049 -14.692 1.114 1.00 0.00 N ATOM 0 H ARG A 40 -1.236 -8.509 0.290 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.288 -10.632 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.311 -10.866 0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.070 -9.510 -0.794 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.221 -10.720 -2.888 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.156 -11.988 -2.313 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.855 -11.379 -1.019 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.659 -12.557 -2.301 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.704 -13.183 -0.324 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.258 -13.128 -0.662 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.511 -14.373 0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.040 -14.742 1.258 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.672 -15.289 1.658 1.00 0.00 H new ATOM 528 N CYS A 41 -1.353 -7.937 -2.810 1.00 0.00 N ATOM 529 CA CYS A 41 -1.586 -7.279 -4.085 1.00 0.00 C ATOM 530 C CYS A 41 -0.307 -6.543 -4.488 1.00 0.00 C ATOM 531 O CYS A 41 -0.350 -5.608 -5.285 1.00 0.00 O ATOM 532 CB CYS A 41 -2.791 -6.338 -4.025 1.00 0.00 C ATOM 533 SG CYS A 41 -4.047 -6.778 -2.768 1.00 0.00 S ATOM 0 H CYS A 41 -1.419 -7.326 -1.996 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.828 -8.025 -4.842 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.435 -5.327 -3.825 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.269 -6.319 -5.005 1.00 0.00 H new ATOM 537 N GLN A 42 0.801 -6.994 -3.917 1.00 0.00 N ATOM 538 CA GLN A 42 2.094 -6.403 -4.222 1.00 0.00 C ATOM 539 C GLN A 42 2.294 -6.320 -5.736 1.00 0.00 C ATOM 540 O GLN A 42 2.979 -5.422 -6.227 1.00 0.00 O ATOM 541 CB GLN A 42 3.226 -7.190 -3.561 1.00 0.00 C ATOM 542 CG GLN A 42 3.299 -8.614 -4.115 1.00 0.00 C ATOM 543 CD GLN A 42 4.297 -9.461 -3.321 1.00 0.00 C ATOM 544 OE1 GLN A 42 5.444 -9.632 -3.699 1.00 0.00 O ATOM 545 NE2 GLN A 42 3.796 -9.978 -2.202 1.00 0.00 N ATOM 0 H GLN A 42 0.830 -7.761 -3.245 1.00 0.00 H new ATOM 0 HA GLN A 42 2.115 -5.392 -3.816 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.175 -6.681 -3.730 1.00 0.00 H new ATOM 0 HB3 GLN A 42 3.070 -7.223 -2.483 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.312 -9.075 -4.074 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.594 -8.585 -5.164 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.826 -9.794 -1.945 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.382 -10.558 -1.601 1.00 0.00 H new ATOM 552 N ASN A 43 1.685 -7.266 -6.435 1.00 0.00 N ATOM 553 CA ASN A 43 1.778 -7.303 -7.885 1.00 0.00 C ATOM 554 C ASN A 43 1.211 -6.004 -8.461 1.00 0.00 C ATOM 555 O ASN A 43 1.841 -5.367 -9.304 1.00 0.00 O ATOM 556 CB ASN A 43 0.969 -8.467 -8.459 1.00 0.00 C ATOM 557 CG ASN A 43 1.269 -8.664 -9.946 1.00 0.00 C ATOM 558 OD1 ASN A 43 2.172 -9.388 -10.333 1.00 0.00 O ATOM 559 ND2 ASN A 43 0.466 -7.980 -10.756 1.00 0.00 N ATOM 0 H ASN A 43 1.125 -8.013 -6.024 1.00 0.00 H new ATOM 0 HA ASN A 43 2.827 -7.426 -8.153 1.00 0.00 H new ATOM 0 HB2 ASN A 43 1.203 -9.381 -7.913 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.095 -8.277 -8.321 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.587 -8.044 -11.767 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.271 -7.392 -10.366 1.00 0.00 H new ATOM 564 N GLN A 44 0.028 -5.649 -7.983 1.00 0.00 N ATOM 565 CA GLN A 44 -0.772 -4.630 -8.642 1.00 0.00 C ATOM 566 C GLN A 44 -0.260 -3.235 -8.276 1.00 0.00 C ATOM 567 O GLN A 44 -0.283 -2.325 -9.103 1.00 0.00 O ATOM 568 CB GLN A 44 -2.253 -4.780 -8.290 1.00 0.00 C ATOM 569 CG GLN A 44 -2.851 -6.021 -8.957 1.00 0.00 C ATOM 570 CD GLN A 44 -2.808 -5.898 -10.481 1.00 0.00 C ATOM 571 OE1 GLN A 44 -2.936 -4.825 -11.047 1.00 0.00 O ATOM 572 NE2 GLN A 44 -2.621 -7.053 -11.112 1.00 0.00 N ATOM 0 H GLN A 44 -0.397 -6.049 -7.146 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.675 -4.761 -9.720 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.368 -4.853 -7.209 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.798 -3.892 -8.610 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.300 -6.908 -8.644 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.882 -6.154 -8.628 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.521 -7.916 -10.577 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.577 -7.076 -12.131 1.00 0.00 H new ATOM 579 N GLU A 45 0.189 -3.111 -7.036 1.00 0.00 N ATOM 580 CA GLU A 45 0.787 -1.869 -6.577 1.00 0.00 C ATOM 581 C GLU A 45 2.248 -1.785 -7.028 1.00 0.00 C ATOM 582 O GLU A 45 2.915 -0.778 -6.796 1.00 0.00 O ATOM 583 CB GLU A 45 0.674 -1.734 -5.057 1.00 0.00 C ATOM 584 CG GLU A 45 1.788 -2.513 -4.354 1.00 0.00 C ATOM 585 CD GLU A 45 2.556 -1.613 -3.383 1.00 0.00 C ATOM 586 OE1 GLU A 45 2.677 -1.945 -2.194 1.00 0.00 O ATOM 587 OE2 GLU A 45 3.037 -0.535 -3.903 1.00 0.00 O ATOM 0 H GLU A 45 0.151 -3.851 -6.335 1.00 0.00 H new ATOM 0 HA GLU A 45 0.240 -1.039 -7.024 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.728 -0.682 -4.777 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.297 -2.103 -4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.361 -3.357 -3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.474 -2.923 -5.095 1.00 0.00 H new ATOM 593 N PHE A 46 2.699 -2.855 -7.663 1.00 0.00 N ATOM 594 CA PHE A 46 4.126 -3.076 -7.837 1.00 0.00 C ATOM 595 C PHE A 46 4.919 -2.473 -6.675 1.00 0.00 C ATOM 596 O PHE A 46 5.469 -1.380 -6.796 1.00 0.00 O ATOM 597 CB PHE A 46 4.531 -2.375 -9.135 1.00 0.00 C ATOM 598 CG PHE A 46 3.802 -1.054 -9.383 1.00 0.00 C ATOM 599 CD1 PHE A 46 2.549 -1.058 -9.913 1.00 0.00 C ATOM 600 CD2 PHE A 46 4.405 0.125 -9.074 1.00 0.00 C ATOM 601 CE1 PHE A 46 1.872 0.168 -10.143 1.00 0.00 C ATOM 602 CE2 PHE A 46 3.728 1.352 -9.305 1.00 0.00 C ATOM 603 CZ PHE A 46 2.475 1.347 -9.835 1.00 0.00 C ATOM 0 H PHE A 46 2.103 -3.579 -8.064 1.00 0.00 H new ATOM 0 HA PHE A 46 4.337 -4.145 -7.869 1.00 0.00 H new ATOM 0 HB2 PHE A 46 5.605 -2.187 -9.115 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.341 -3.046 -9.973 1.00 0.00 H new ATOM 0 HD1 PHE A 46 2.070 -1.994 -10.159 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.399 0.128 -8.653 1.00 0.00 H new ATOM 0 HE1 PHE A 46 0.877 0.164 -10.563 1.00 0.00 H new ATOM 0 HE2 PHE A 46 4.207 2.288 -9.060 1.00 0.00 H new ATOM 0 HZ PHE A 46 1.959 2.279 -10.011 1.00 0.00 H new ATOM 612 N GLU A 47 4.952 -3.213 -5.577 1.00 0.00 N ATOM 613 CA GLU A 47 5.568 -2.716 -4.358 1.00 0.00 C ATOM 614 C GLU A 47 7.051 -2.424 -4.591 1.00 0.00 C ATOM 615 O GLU A 47 7.777 -3.268 -5.116 1.00 0.00 O ATOM 616 CB GLU A 47 5.377 -3.703 -3.205 1.00 0.00 C ATOM 617 CG GLU A 47 6.435 -4.807 -3.249 1.00 0.00 C ATOM 618 CD GLU A 47 7.727 -4.356 -2.564 1.00 0.00 C ATOM 619 OE1 GLU A 47 7.700 -3.433 -1.735 1.00 0.00 O ATOM 620 OE2 GLU A 47 8.786 -5.001 -2.919 1.00 0.00 O ATOM 0 H GLU A 47 4.562 -4.153 -5.506 1.00 0.00 H new ATOM 0 HA GLU A 47 5.075 -1.784 -4.080 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.438 -3.174 -2.254 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.382 -4.145 -3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.052 -5.702 -2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.643 -5.075 -4.285 1.00 0.00 H new ATOM 626 N SER A 48 7.457 -1.229 -4.192 1.00 0.00 N ATOM 627 CA SER A 48 8.803 -0.761 -4.479 1.00 0.00 C ATOM 628 C SER A 48 9.121 0.470 -3.628 1.00 0.00 C ATOM 629 O SER A 48 9.523 1.507 -4.154 1.00 0.00 O ATOM 630 CB SER A 48 8.968 -0.435 -5.964 1.00 0.00 C ATOM 631 OG SER A 48 8.699 -1.565 -6.791 1.00 0.00 O ATOM 0 H SER A 48 6.878 -0.570 -3.672 1.00 0.00 H new ATOM 0 HA SER A 48 9.503 -1.559 -4.230 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.296 0.380 -6.233 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.984 -0.085 -6.148 1.00 0.00 H new ATOM 0 HG SER A 48 8.711 -2.379 -6.246 1.00 0.00 H new ATOM 636 N ALA A 49 8.931 0.314 -2.325 1.00 0.00 N ATOM 637 CA ALA A 49 9.080 1.432 -1.409 1.00 0.00 C ATOM 638 C ALA A 49 10.547 1.866 -1.377 1.00 0.00 C ATOM 639 O ALA A 49 11.447 1.028 -1.348 1.00 0.00 O ATOM 640 CB ALA A 49 8.560 1.032 -0.026 1.00 0.00 C ATOM 0 H ALA A 49 8.675 -0.569 -1.883 1.00 0.00 H new ATOM 0 HA ALA A 49 8.490 2.285 -1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.672 1.871 0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.507 0.760 -0.098 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.130 0.180 0.345 1.00 0.00 H new ATOM 646 N ALA A 50 10.744 3.177 -1.381 1.00 0.00 N ATOM 647 CA ALA A 50 12.082 3.733 -1.480 1.00 0.00 C ATOM 648 C ALA A 50 12.757 3.672 -0.109 1.00 0.00 C ATOM 649 O ALA A 50 13.973 3.505 -0.019 1.00 0.00 O ATOM 650 CB ALA A 50 12.003 5.160 -2.027 1.00 0.00 C ATOM 0 H ALA A 50 9.998 3.870 -1.317 1.00 0.00 H new ATOM 0 HA ALA A 50 12.689 3.151 -2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 50 13.007 5.577 -2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 50 11.542 5.146 -3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 50 11.404 5.774 -1.355 1.00 0.00 H new ATOM 656 N GLY A 51 11.940 3.807 0.925 1.00 0.00 N ATOM 657 CA GLY A 51 12.399 3.556 2.280 1.00 0.00 C ATOM 658 C GLY A 51 12.698 2.071 2.492 1.00 0.00 C ATOM 659 O GLY A 51 13.569 1.716 3.284 1.00 0.00 O ATOM 0 H GLY A 51 10.962 4.087 0.851 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.296 4.143 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 51 11.640 3.883 2.991 1.00 0.00 H new ATOM 663 N SER A 52 11.957 1.243 1.770 1.00 0.00 N ATOM 664 CA SER A 52 12.242 -0.182 1.738 1.00 0.00 C ATOM 665 C SER A 52 12.205 -0.756 3.156 1.00 0.00 C ATOM 666 O SER A 52 13.062 -1.555 3.528 1.00 0.00 O ATOM 667 CB SER A 52 13.601 -0.457 1.090 1.00 0.00 C ATOM 668 OG SER A 52 13.670 0.051 -0.241 1.00 0.00 O ATOM 0 H SER A 52 11.160 1.531 1.203 1.00 0.00 H new ATOM 0 HA SER A 52 11.476 -0.670 1.135 1.00 0.00 H new ATOM 0 HB2 SER A 52 14.388 -0.004 1.692 1.00 0.00 H new ATOM 0 HB3 SER A 52 13.787 -1.531 1.078 1.00 0.00 H new ATOM 0 HG SER A 52 12.997 -0.395 -0.797 1.00 0.00 H new ATOM 673 N THR A 53 11.204 -0.324 3.909 1.00 0.00 N ATOM 674 CA THR A 53 10.944 -0.907 5.213 1.00 0.00 C ATOM 675 C THR A 53 9.446 -0.869 5.525 1.00 0.00 C ATOM 676 O THR A 53 8.911 0.176 5.890 1.00 0.00 O ATOM 677 CB THR A 53 11.797 -0.163 6.243 1.00 0.00 C ATOM 678 OG1 THR A 53 11.300 -0.616 7.498 1.00 0.00 O ATOM 679 CG2 THR A 53 11.522 1.342 6.254 1.00 0.00 C ATOM 0 H THR A 53 10.564 0.423 3.640 1.00 0.00 H new ATOM 0 HA THR A 53 11.224 -1.960 5.238 1.00 0.00 H new ATOM 0 HB THR A 53 12.852 -0.337 6.034 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.799 -0.184 8.223 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.153 1.822 7.002 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.743 1.759 5.272 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.474 1.519 6.496 1.00 0.00 H new ATOM 687 N THR A 54 8.813 -2.023 5.369 1.00 0.00 N ATOM 688 CA THR A 54 7.365 -2.101 5.465 1.00 0.00 C ATOM 689 C THR A 54 6.930 -3.524 5.820 1.00 0.00 C ATOM 690 O THR A 54 7.767 -4.412 5.974 1.00 0.00 O ATOM 691 CB THR A 54 6.776 -1.596 4.147 1.00 0.00 C ATOM 692 OG1 THR A 54 5.369 -1.599 4.371 1.00 0.00 O ATOM 693 CG2 THR A 54 6.973 -2.589 2.999 1.00 0.00 C ATOM 0 H THR A 54 9.276 -2.911 5.177 1.00 0.00 H new ATOM 0 HA THR A 54 6.987 -1.470 6.269 1.00 0.00 H new ATOM 0 HB THR A 54 7.236 -0.643 3.886 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.006 -0.707 4.186 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.537 -2.182 2.087 1.00 0.00 H new ATOM 0 HG22 THR A 54 8.038 -2.762 2.846 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.484 -3.532 3.245 1.00 0.00 H new ATOM 701 N LEU A 55 5.622 -3.696 5.938 1.00 0.00 N ATOM 702 CA LEU A 55 5.058 -5.017 6.155 1.00 0.00 C ATOM 703 C LEU A 55 5.072 -5.795 4.838 1.00 0.00 C ATOM 704 O LEU A 55 4.024 -6.016 4.231 1.00 0.00 O ATOM 705 CB LEU A 55 3.670 -4.910 6.791 1.00 0.00 C ATOM 706 CG LEU A 55 3.640 -4.596 8.288 1.00 0.00 C ATOM 707 CD1 LEU A 55 4.011 -3.135 8.549 1.00 0.00 C ATOM 708 CD2 LEU A 55 2.286 -4.962 8.898 1.00 0.00 C ATOM 0 H LEU A 55 4.936 -2.942 5.887 1.00 0.00 H new ATOM 0 HA LEU A 55 5.666 -5.578 6.865 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.111 -4.135 6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.143 -5.850 6.627 1.00 0.00 H new ATOM 0 HG LEU A 55 4.392 -5.212 8.782 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.982 -2.938 9.621 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.015 -2.942 8.172 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.301 -2.483 8.041 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.292 -4.729 9.963 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.499 -4.391 8.406 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.101 -6.027 8.761 1.00 0.00 H new ATOM 719 N GLY A 56 6.270 -6.190 4.433 1.00 0.00 N ATOM 720 CA GLY A 56 6.460 -6.779 3.118 1.00 0.00 C ATOM 721 C GLY A 56 7.882 -7.321 2.961 1.00 0.00 C ATOM 722 O GLY A 56 8.583 -7.531 3.949 1.00 0.00 O ATOM 0 H GLY A 56 7.119 -6.114 4.993 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.741 -7.585 2.969 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.265 -6.032 2.349 1.00 0.00 H new ATOM 726 N PRO A 57 8.276 -7.537 1.677 1.00 0.00 N ATOM 727 CA PRO A 57 9.553 -8.163 1.381 1.00 0.00 C ATOM 728 C PRO A 57 10.709 -7.186 1.608 1.00 0.00 C ATOM 729 O PRO A 57 11.870 -7.591 1.646 1.00 0.00 O ATOM 730 CB PRO A 57 9.440 -8.625 -0.063 1.00 0.00 C ATOM 731 CG PRO A 57 8.289 -7.834 -0.664 1.00 0.00 C ATOM 732 CD PRO A 57 7.518 -7.191 0.477 1.00 0.00 C ATOM 0 HA PRO A 57 9.771 -9.005 2.038 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.367 -8.440 -0.606 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.248 -9.697 -0.116 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.665 -7.072 -1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 57 7.638 -8.488 -1.243 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.449 -6.111 0.350 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.498 -7.571 0.530 1.00 0.00 H new ATOM 737 N GLN A 58 10.350 -5.919 1.752 1.00 0.00 N ATOM 738 CA GLN A 58 11.340 -4.885 2.000 1.00 0.00 C ATOM 739 C GLN A 58 10.760 -3.802 2.912 1.00 0.00 C ATOM 740 O GLN A 58 10.021 -4.104 3.848 1.00 0.00 O ATOM 741 CB GLN A 58 11.845 -4.284 0.686 1.00 0.00 C ATOM 742 CG GLN A 58 10.701 -3.625 -0.090 1.00 0.00 C ATOM 743 CD GLN A 58 11.231 -2.875 -1.314 1.00 0.00 C ATOM 744 OE1 GLN A 58 11.879 -1.848 -1.212 1.00 0.00 O ATOM 745 NE2 GLN A 58 10.917 -3.446 -2.475 1.00 0.00 N ATOM 0 H GLN A 58 9.388 -5.585 1.702 1.00 0.00 H new ATOM 0 HA GLN A 58 12.193 -5.339 2.505 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.621 -3.547 0.893 1.00 0.00 H new ATOM 0 HB3 GLN A 58 12.301 -5.064 0.076 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.986 -4.385 -0.406 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.166 -2.934 0.561 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.371 -4.307 -2.489 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.223 -3.022 -3.351 1.00 0.00 H new TER 752 GLN A 58