USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0676 (180deg=-0.0676) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.28 K(o=-0.28,f=-2.8!) USER MOD Single : A 18 SER OG : rot 54:sc= 0.0135 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.164 K(o=-0.16,f=-2!) USER MOD Single : A 38 GLN : amide:sc= -0.653 K(o=-0.65,f=-3.6!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -9.689 2.529 -1.563 1.00 1.23 N HETATM 2 CA PCA A 1 -10.490 3.713 -1.377 1.00 1.43 C HETATM 3 CB PCA A 1 -11.916 3.159 -1.285 1.00 1.83 C HETATM 4 CG PCA A 1 -11.821 1.759 -1.795 1.00 1.92 C HETATM 5 CD PCA A 1 -10.379 1.414 -1.794 1.00 1.52 C HETATM 6 OE PCA A 1 -9.878 0.323 -1.977 1.00 1.63 O HETATM 7 C PCA A 1 -10.123 4.465 -0.102 1.00 1.32 C HETATM 8 O PCA A 1 -10.311 5.678 -0.008 1.00 1.94 O HETATM 0 H2 PCA A 1 -9.974 2.051 -2.442 1.00 1.23 H new HETATM 0 HA PCA A 1 -10.349 4.436 -2.181 1.00 1.43 H new HETATM 0 HB2 PCA A 1 -12.282 3.181 -0.259 1.00 1.83 H new HETATM 0 HB3 PCA A 1 -12.609 3.751 -1.883 1.00 1.83 H new HETATM 0 HG2 PCA A 1 -12.385 1.075 -1.161 1.00 1.92 H new HETATM 0 HG3 PCA A 1 -12.239 1.681 -2.799 1.00 1.92 H new ATOM 15 N THR A 2 -9.598 3.736 0.878 1.00 0.88 N ATOM 16 CA THR A 2 -9.203 4.333 2.148 1.00 0.88 C ATOM 17 C THR A 2 -8.013 3.592 2.750 1.00 0.67 C ATOM 18 O THR A 2 -7.954 3.369 3.959 1.00 0.74 O ATOM 19 CB THR A 2 -10.377 4.318 3.128 1.00 1.07 C ATOM 20 OG1 THR A 2 -10.856 2.999 3.318 1.00 1.29 O ATOM 21 CG2 THR A 2 -11.544 5.170 2.677 1.00 1.63 C ATOM 0 H THR A 2 -9.436 2.731 0.816 1.00 0.88 H new ATOM 0 HA THR A 2 -8.908 5.365 1.961 1.00 0.88 H new ATOM 0 HB THR A 2 -9.983 4.732 4.056 1.00 1.07 H new ATOM 0 HG1 THR A 2 -11.605 3.011 3.949 1.00 1.29 H new ATOM 0 HG21 THR A 2 -12.342 5.115 3.417 1.00 1.63 H new ATOM 0 HG22 THR A 2 -11.219 6.205 2.570 1.00 1.63 H new ATOM 0 HG23 THR A 2 -11.912 4.805 1.718 1.00 1.63 H new ATOM 29 N CYS A 3 -7.068 3.212 1.896 1.00 0.66 N ATOM 30 CA CYS A 3 -5.879 2.495 2.342 1.00 0.69 C ATOM 31 C CYS A 3 -4.987 3.393 3.192 1.00 0.64 C ATOM 32 O CYS A 3 -4.582 3.019 4.293 1.00 0.62 O ATOM 33 CB CYS A 3 -5.095 1.969 1.138 1.00 1.02 C ATOM 34 SG CYS A 3 -3.601 1.025 1.580 1.00 0.90 S ATOM 0 H CYS A 3 -7.103 3.389 0.892 1.00 0.66 H new ATOM 0 HA CYS A 3 -6.202 1.653 2.954 1.00 0.69 H new ATOM 0 HB2 CYS A 3 -5.750 1.334 0.541 1.00 1.02 H new ATOM 0 HB3 CYS A 3 -4.807 2.811 0.509 1.00 1.02 H new ATOM 39 N ALA A 4 -4.683 4.580 2.675 1.00 0.70 N ATOM 40 CA ALA A 4 -3.838 5.532 3.387 1.00 0.77 C ATOM 41 C ALA A 4 -4.395 5.835 4.774 1.00 0.70 C ATOM 42 O ALA A 4 -3.645 6.134 5.703 1.00 0.76 O ATOM 43 CB ALA A 4 -3.697 6.815 2.582 1.00 0.92 C ATOM 0 H ALA A 4 -5.010 4.905 1.765 1.00 0.70 H new ATOM 0 HA ALA A 4 -2.853 5.082 3.512 1.00 0.77 H new ATOM 0 HB1 ALA A 4 -3.064 7.517 3.124 1.00 0.92 H new ATOM 0 HB2 ALA A 4 -3.245 6.591 1.616 1.00 0.92 H new ATOM 0 HB3 ALA A 4 -4.681 7.258 2.428 1.00 0.92 H new ATOM 49 N SER A 5 -5.715 5.756 4.906 1.00 0.66 N ATOM 50 CA SER A 5 -6.373 6.022 6.180 1.00 0.69 C ATOM 51 C SER A 5 -6.068 4.923 7.194 1.00 0.58 C ATOM 52 O SER A 5 -6.092 5.157 8.403 1.00 0.66 O ATOM 53 CB SER A 5 -7.885 6.142 5.981 1.00 0.76 C ATOM 54 OG SER A 5 -8.430 7.156 6.808 1.00 1.33 O ATOM 0 H SER A 5 -6.350 5.510 4.147 1.00 0.66 H new ATOM 0 HA SER A 5 -5.987 6.965 6.568 1.00 0.69 H new ATOM 0 HB2 SER A 5 -8.101 6.366 4.936 1.00 0.76 H new ATOM 0 HB3 SER A 5 -8.362 5.188 6.208 1.00 0.76 H new ATOM 0 HG SER A 5 -9.397 7.214 6.661 1.00 1.33 H new ATOM 60 N ARG A 6 -5.782 3.723 6.696 1.00 0.47 N ATOM 61 CA ARG A 6 -5.473 2.591 7.562 1.00 0.45 C ATOM 62 C ARG A 6 -3.972 2.319 7.595 1.00 0.43 C ATOM 63 O ARG A 6 -3.541 1.191 7.835 1.00 0.53 O ATOM 64 CB ARG A 6 -6.218 1.342 7.087 1.00 0.54 C ATOM 65 CG ARG A 6 -7.729 1.515 7.044 1.00 0.82 C ATOM 66 CD ARG A 6 -8.444 0.374 7.749 1.00 1.53 C ATOM 67 NE ARG A 6 -7.997 -0.932 7.271 1.00 2.03 N ATOM 68 CZ ARG A 6 -8.653 -2.068 7.496 1.00 2.65 C ATOM 69 NH1 ARG A 6 -9.783 -2.064 8.193 1.00 2.96 N ATOM 70 NH2 ARG A 6 -8.177 -3.213 7.025 1.00 3.45 N ATOM 0 H ARG A 6 -5.758 3.510 5.699 1.00 0.47 H new ATOM 0 HA ARG A 6 -5.799 2.841 8.572 1.00 0.45 H new ATOM 0 HB2 ARG A 6 -5.863 1.073 6.092 1.00 0.54 H new ATOM 0 HB3 ARG A 6 -5.974 0.510 7.748 1.00 0.54 H new ATOM 0 HG2 ARG A 6 -8.001 2.461 7.513 1.00 0.82 H new ATOM 0 HG3 ARG A 6 -8.060 1.567 6.007 1.00 0.82 H new ATOM 0 HD2 ARG A 6 -8.270 0.446 8.823 1.00 1.53 H new ATOM 0 HD3 ARG A 6 -9.519 0.468 7.593 1.00 1.53 H new ATOM 0 HE ARG A 6 -7.131 -0.976 6.733 1.00 2.03 H new ATOM 0 HH11 ARG A 6 -10.153 -1.187 8.559 1.00 2.96 H new ATOM 0 HH12 ARG A 6 -10.281 -2.938 8.362 1.00 2.96 H new ATOM 0 HH21 ARG A 6 -7.308 -3.223 6.490 1.00 3.45 H new ATOM 0 HH22 ARG A 6 -8.680 -4.084 7.197 1.00 3.45 H new ATOM 84 N CYS A 7 -3.180 3.359 7.355 1.00 0.49 N ATOM 85 CA CYS A 7 -1.727 3.231 7.359 1.00 0.52 C ATOM 86 C CYS A 7 -1.177 3.339 8.780 1.00 0.51 C ATOM 87 O CYS A 7 -1.860 3.826 9.681 1.00 0.54 O ATOM 88 CB CYS A 7 -1.098 4.307 6.472 1.00 0.68 C ATOM 89 SG CYS A 7 -0.866 3.800 4.738 1.00 1.16 S ATOM 0 H CYS A 7 -3.520 4.300 7.155 1.00 0.49 H new ATOM 0 HA CYS A 7 -1.471 2.249 6.963 1.00 0.52 H new ATOM 0 HB2 CYS A 7 -1.727 5.197 6.498 1.00 0.68 H new ATOM 0 HB3 CYS A 7 -0.131 4.587 6.890 1.00 0.68 H new ATOM 94 N PRO A 8 0.070 2.885 9.004 1.00 0.59 N ATOM 95 CA PRO A 8 0.915 2.299 7.959 1.00 0.70 C ATOM 96 C PRO A 8 0.598 0.828 7.695 1.00 0.72 C ATOM 97 O PRO A 8 1.236 0.190 6.858 1.00 0.95 O ATOM 98 CB PRO A 8 2.317 2.445 8.543 1.00 0.83 C ATOM 99 CG PRO A 8 2.118 2.333 10.016 1.00 0.81 C ATOM 100 CD PRO A 8 0.756 2.912 10.310 1.00 0.68 C ATOM 0 HA PRO A 8 0.774 2.787 6.995 1.00 0.70 H new ATOM 0 HB2 PRO A 8 2.985 1.668 8.172 1.00 0.83 H new ATOM 0 HB3 PRO A 8 2.762 3.403 8.274 1.00 0.83 H new ATOM 0 HG2 PRO A 8 2.175 1.293 10.337 1.00 0.81 H new ATOM 0 HG3 PRO A 8 2.895 2.876 10.555 1.00 0.81 H new ATOM 0 HD2 PRO A 8 0.222 2.320 11.054 1.00 0.68 H new ATOM 0 HD3 PRO A 8 0.829 3.926 10.702 1.00 0.68 H new ATOM 108 N ARG A 9 -0.386 0.292 8.413 1.00 0.60 N ATOM 109 CA ARG A 9 -0.776 -1.104 8.249 1.00 0.69 C ATOM 110 C ARG A 9 -2.206 -1.215 7.724 1.00 0.57 C ATOM 111 O ARG A 9 -3.111 -1.637 8.445 1.00 0.66 O ATOM 112 CB ARG A 9 -0.647 -1.850 9.579 1.00 0.93 C ATOM 113 CG ARG A 9 0.766 -2.323 9.878 1.00 1.51 C ATOM 114 CD ARG A 9 0.769 -3.676 10.572 1.00 2.20 C ATOM 115 NE ARG A 9 1.509 -3.644 11.831 1.00 2.59 N ATOM 116 CZ ARG A 9 1.016 -3.162 12.970 1.00 3.03 C ATOM 117 NH1 ARG A 9 -0.216 -2.671 13.012 1.00 3.33 N ATOM 118 NH2 ARG A 9 1.756 -3.172 14.070 1.00 3.67 N ATOM 0 H ARG A 9 -0.926 0.802 9.112 1.00 0.60 H new ATOM 0 HA ARG A 9 -0.107 -1.558 7.519 1.00 0.69 H new ATOM 0 HB2 ARG A 9 -0.981 -1.197 10.386 1.00 0.93 H new ATOM 0 HB3 ARG A 9 -1.315 -2.711 9.569 1.00 0.93 H new ATOM 0 HG2 ARG A 9 1.332 -2.389 8.949 1.00 1.51 H new ATOM 0 HG3 ARG A 9 1.270 -1.590 10.507 1.00 1.51 H new ATOM 0 HD2 ARG A 9 -0.258 -3.988 10.763 1.00 2.20 H new ATOM 0 HD3 ARG A 9 1.211 -4.422 9.911 1.00 2.20 H new ATOM 0 HE ARG A 9 2.460 -4.013 11.838 1.00 2.59 H new ATOM 0 HH11 ARG A 9 -0.790 -2.662 12.169 1.00 3.33 H new ATOM 0 HH12 ARG A 9 -0.589 -2.303 13.887 1.00 3.33 H new ATOM 0 HH21 ARG A 9 2.703 -3.549 14.044 1.00 3.67 H new ATOM 0 HH22 ARG A 9 1.378 -2.803 14.942 1.00 3.67 H new ATOM 132 N PRO A 10 -2.430 -0.837 6.454 1.00 0.48 N ATOM 133 CA PRO A 10 -3.756 -0.896 5.835 1.00 0.49 C ATOM 134 C PRO A 10 -4.170 -2.321 5.482 1.00 0.55 C ATOM 135 O PRO A 10 -5.307 -2.726 5.726 1.00 0.68 O ATOM 136 CB PRO A 10 -3.587 -0.060 4.567 1.00 0.57 C ATOM 137 CG PRO A 10 -2.146 -0.199 4.216 1.00 0.61 C ATOM 138 CD PRO A 10 -1.407 -0.320 5.523 1.00 0.55 C ATOM 0 HA PRO A 10 -4.536 -0.533 6.504 1.00 0.49 H new ATOM 0 HB2 PRO A 10 -4.228 -0.424 3.764 1.00 0.57 H new ATOM 0 HB3 PRO A 10 -3.854 0.982 4.741 1.00 0.57 H new ATOM 0 HG2 PRO A 10 -1.980 -1.077 3.592 1.00 0.61 H new ATOM 0 HG3 PRO A 10 -1.798 0.665 3.650 1.00 0.61 H new ATOM 0 HD2 PRO A 10 -0.558 -0.999 5.442 1.00 0.55 H new ATOM 0 HD3 PRO A 10 -1.015 0.642 5.852 1.00 0.55 H new ATOM 146 N CYS A 11 -3.241 -3.076 4.904 1.00 0.61 N ATOM 147 CA CYS A 11 -3.510 -4.455 4.515 1.00 0.72 C ATOM 148 C CYS A 11 -2.689 -5.429 5.354 1.00 0.61 C ATOM 149 O CYS A 11 -1.947 -5.022 6.248 1.00 0.53 O ATOM 150 CB CYS A 11 -3.201 -4.657 3.031 1.00 0.91 C ATOM 151 SG CYS A 11 -4.353 -3.800 1.909 1.00 1.32 S ATOM 0 H CYS A 11 -2.295 -2.756 4.695 1.00 0.61 H new ATOM 0 HA CYS A 11 -4.567 -4.655 4.690 1.00 0.72 H new ATOM 0 HB2 CYS A 11 -2.188 -4.308 2.831 1.00 0.91 H new ATOM 0 HB3 CYS A 11 -3.220 -5.724 2.809 1.00 0.91 H new ATOM 156 N ASN A 12 -2.828 -6.718 5.060 1.00 0.67 N ATOM 157 CA ASN A 12 -2.101 -7.752 5.787 1.00 0.62 C ATOM 158 C ASN A 12 -0.640 -7.799 5.349 1.00 0.50 C ATOM 159 O ASN A 12 -0.182 -6.948 4.586 1.00 0.47 O ATOM 160 CB ASN A 12 -2.759 -9.116 5.566 1.00 0.71 C ATOM 161 CG ASN A 12 -3.637 -9.529 6.731 1.00 1.26 C ATOM 162 OD1 ASN A 12 -3.753 -8.808 7.722 1.00 2.01 O ATOM 163 ND2 ASN A 12 -4.262 -10.695 6.617 1.00 1.71 N ATOM 0 H ASN A 12 -3.438 -7.071 4.323 1.00 0.67 H new ATOM 0 HA ASN A 12 -2.134 -7.509 6.849 1.00 0.62 H new ATOM 0 HB2 ASN A 12 -3.358 -9.084 4.656 1.00 0.71 H new ATOM 0 HB3 ASN A 12 -1.986 -9.869 5.412 1.00 0.71 H new ATOM 0 HD21 ASN A 12 -4.867 -11.025 7.369 1.00 1.71 H new ATOM 0 HD22 ASN A 12 -4.137 -11.261 5.777 1.00 1.71 H new ATOM 170 N ALA A 13 0.087 -8.800 5.835 1.00 0.51 N ATOM 171 CA ALA A 13 1.495 -8.959 5.494 1.00 0.49 C ATOM 172 C ALA A 13 1.657 -9.606 4.123 1.00 0.46 C ATOM 173 O ALA A 13 0.915 -10.522 3.766 1.00 0.47 O ATOM 174 CB ALA A 13 2.206 -9.783 6.556 1.00 0.61 C ATOM 0 H ALA A 13 -0.277 -9.513 6.467 1.00 0.51 H new ATOM 0 HA ALA A 13 1.948 -7.968 5.456 1.00 0.49 H new ATOM 0 HB1 ALA A 13 3.257 -9.893 6.288 1.00 0.61 H new ATOM 0 HB2 ALA A 13 2.128 -9.279 7.520 1.00 0.61 H new ATOM 0 HB3 ALA A 13 1.743 -10.768 6.623 1.00 0.61 H new ATOM 180 N GLY A 14 2.629 -9.123 3.357 1.00 0.47 N ATOM 181 CA GLY A 14 2.870 -9.665 2.033 1.00 0.50 C ATOM 182 C GLY A 14 2.440 -8.716 0.932 1.00 0.48 C ATOM 183 O GLY A 14 2.996 -8.735 -0.166 1.00 0.57 O ATOM 0 H GLY A 14 3.255 -8.365 3.630 1.00 0.47 H new ATOM 0 HA2 GLY A 14 3.931 -9.888 1.923 1.00 0.50 H new ATOM 0 HA3 GLY A 14 2.333 -10.608 1.926 1.00 0.50 H new ATOM 187 N LEU A 15 1.448 -7.882 1.227 1.00 0.40 N ATOM 188 CA LEU A 15 0.943 -6.920 0.255 1.00 0.42 C ATOM 189 C LEU A 15 1.394 -5.506 0.607 1.00 0.39 C ATOM 190 O LEU A 15 1.739 -5.221 1.754 1.00 0.60 O ATOM 191 CB LEU A 15 -0.585 -6.979 0.193 1.00 0.49 C ATOM 192 CG LEU A 15 -1.172 -8.377 -0.010 1.00 0.58 C ATOM 193 CD1 LEU A 15 -1.522 -9.008 1.328 1.00 0.77 C ATOM 194 CD2 LEU A 15 -2.397 -8.316 -0.910 1.00 0.81 C ATOM 0 H LEU A 15 0.978 -7.853 2.132 1.00 0.40 H new ATOM 0 HA LEU A 15 1.349 -7.181 -0.722 1.00 0.42 H new ATOM 0 HB2 LEU A 15 -0.987 -6.564 1.117 1.00 0.49 H new ATOM 0 HB3 LEU A 15 -0.925 -6.337 -0.620 1.00 0.49 H new ATOM 0 HG LEU A 15 -0.420 -8.999 -0.496 1.00 0.58 H new ATOM 0 HD11 LEU A 15 -1.938 -10.002 1.164 1.00 0.77 H new ATOM 0 HD12 LEU A 15 -0.623 -9.087 1.939 1.00 0.77 H new ATOM 0 HD13 LEU A 15 -2.256 -8.388 1.842 1.00 0.77 H new ATOM 0 HD21 LEU A 15 -2.801 -9.320 -1.043 1.00 0.81 H new ATOM 0 HD22 LEU A 15 -3.153 -7.678 -0.452 1.00 0.81 H new ATOM 0 HD23 LEU A 15 -2.116 -7.907 -1.880 1.00 0.81 H new ATOM 206 N CYS A 16 1.390 -4.624 -0.388 1.00 0.39 N ATOM 207 CA CYS A 16 1.799 -3.240 -0.183 1.00 0.36 C ATOM 208 C CYS A 16 0.739 -2.276 -0.704 1.00 0.37 C ATOM 209 O CYS A 16 0.008 -2.591 -1.643 1.00 0.50 O ATOM 210 CB CYS A 16 3.135 -2.973 -0.880 1.00 0.39 C ATOM 211 SG CYS A 16 4.479 -4.089 -0.364 1.00 0.46 S ATOM 0 H CYS A 16 1.108 -4.844 -1.343 1.00 0.39 H new ATOM 0 HA CYS A 16 1.917 -3.077 0.888 1.00 0.36 H new ATOM 0 HB2 CYS A 16 2.995 -3.064 -1.957 1.00 0.39 H new ATOM 0 HB3 CYS A 16 3.436 -1.944 -0.683 1.00 0.39 H new ATOM 216 N CYS A 17 0.660 -1.102 -0.088 1.00 0.36 N ATOM 217 CA CYS A 17 -0.312 -0.091 -0.489 1.00 0.39 C ATOM 218 C CYS A 17 0.248 0.790 -1.601 1.00 0.36 C ATOM 219 O CYS A 17 1.329 1.362 -1.468 1.00 0.48 O ATOM 220 CB CYS A 17 -0.706 0.771 0.710 1.00 0.44 C ATOM 221 SG CYS A 17 -2.152 1.839 0.414 1.00 1.03 S ATOM 0 H CYS A 17 1.258 -0.826 0.691 1.00 0.36 H new ATOM 0 HA CYS A 17 -1.197 -0.603 -0.866 1.00 0.39 H new ATOM 0 HB2 CYS A 17 -0.916 0.120 1.559 1.00 0.44 H new ATOM 0 HB3 CYS A 17 0.143 1.395 0.990 1.00 0.44 H new ATOM 226 N SER A 18 -0.496 0.895 -2.697 1.00 0.30 N ATOM 227 CA SER A 18 -0.075 1.708 -3.833 1.00 0.29 C ATOM 228 C SER A 18 -0.635 3.122 -3.726 1.00 0.30 C ATOM 229 O SER A 18 -1.800 3.314 -3.374 1.00 0.34 O ATOM 230 CB SER A 18 -0.527 1.063 -5.145 1.00 0.32 C ATOM 231 OG SER A 18 -0.180 1.871 -6.256 1.00 1.28 O ATOM 0 H SER A 18 -1.394 0.427 -2.823 1.00 0.30 H new ATOM 0 HA SER A 18 1.013 1.767 -3.823 1.00 0.29 H new ATOM 0 HB2 SER A 18 -0.067 0.080 -5.248 1.00 0.32 H new ATOM 0 HB3 SER A 18 -1.606 0.909 -5.126 1.00 0.32 H new ATOM 0 HG SER A 18 0.778 2.074 -6.227 1.00 1.28 H new ATOM 237 N ILE A 19 0.204 4.109 -4.031 1.00 0.32 N ATOM 238 CA ILE A 19 -0.196 5.511 -3.970 1.00 0.36 C ATOM 239 C ILE A 19 -1.538 5.742 -4.659 1.00 0.39 C ATOM 240 O ILE A 19 -2.305 6.621 -4.265 1.00 0.44 O ATOM 241 CB ILE A 19 0.861 6.427 -4.616 1.00 0.40 C ATOM 242 CG1 ILE A 19 1.301 5.864 -5.969 1.00 0.42 C ATOM 243 CG2 ILE A 19 2.057 6.589 -3.689 1.00 0.44 C ATOM 244 CD1 ILE A 19 1.467 6.923 -7.038 1.00 0.71 C ATOM 0 H ILE A 19 1.170 3.962 -4.324 1.00 0.32 H new ATOM 0 HA ILE A 19 -0.290 5.760 -2.913 1.00 0.36 H new ATOM 0 HB ILE A 19 0.417 7.409 -4.781 1.00 0.40 H new ATOM 0 HG12 ILE A 19 2.245 5.334 -5.844 1.00 0.42 H new ATOM 0 HG13 ILE A 19 0.567 5.132 -6.305 1.00 0.42 H new ATOM 0 HG21 ILE A 19 2.796 7.239 -4.158 1.00 0.44 H new ATOM 0 HG22 ILE A 19 1.731 7.031 -2.748 1.00 0.44 H new ATOM 0 HG23 ILE A 19 2.503 5.613 -3.496 1.00 0.44 H new ATOM 0 HD11 ILE A 19 1.780 6.453 -7.970 1.00 0.71 H new ATOM 0 HD12 ILE A 19 0.518 7.437 -7.192 1.00 0.71 H new ATOM 0 HD13 ILE A 19 2.223 7.643 -6.723 1.00 0.71 H new ATOM 256 N TYR A 20 -1.816 4.948 -5.687 1.00 0.41 N ATOM 257 CA TYR A 20 -3.067 5.067 -6.427 1.00 0.49 C ATOM 258 C TYR A 20 -4.269 4.885 -5.502 1.00 0.50 C ATOM 259 O TYR A 20 -5.375 5.326 -5.813 1.00 0.60 O ATOM 260 CB TYR A 20 -3.115 4.037 -7.559 1.00 0.51 C ATOM 261 CG TYR A 20 -2.839 4.625 -8.925 1.00 0.77 C ATOM 262 CD1 TYR A 20 -1.812 5.542 -9.114 1.00 1.22 C ATOM 263 CD2 TYR A 20 -3.606 4.263 -10.025 1.00 1.75 C ATOM 264 CE1 TYR A 20 -1.558 6.081 -10.360 1.00 1.43 C ATOM 265 CE2 TYR A 20 -3.357 4.798 -11.275 1.00 2.09 C ATOM 266 CZ TYR A 20 -2.333 5.706 -11.437 1.00 1.56 C ATOM 267 OH TYR A 20 -2.082 6.240 -12.680 1.00 1.98 O ATOM 0 H TYR A 20 -1.193 4.216 -6.027 1.00 0.41 H new ATOM 0 HA TYR A 20 -3.112 6.068 -6.855 1.00 0.49 H new ATOM 0 HB2 TYR A 20 -2.386 3.253 -7.356 1.00 0.51 H new ATOM 0 HB3 TYR A 20 -4.097 3.565 -7.568 1.00 0.51 H new ATOM 0 HD1 TYR A 20 -1.203 5.838 -8.273 1.00 1.22 H new ATOM 0 HD2 TYR A 20 -4.410 3.552 -9.902 1.00 1.75 H new ATOM 0 HE1 TYR A 20 -0.756 6.793 -10.490 1.00 1.43 H new ATOM 0 HE2 TYR A 20 -3.962 4.506 -12.121 1.00 2.09 H new ATOM 0 HH TYR A 20 -2.717 5.871 -13.329 1.00 1.98 H new ATOM 277 N GLY A 21 -4.045 4.231 -4.366 1.00 0.47 N ATOM 278 CA GLY A 21 -5.119 4.003 -3.418 1.00 0.51 C ATOM 279 C GLY A 21 -5.611 2.571 -3.438 1.00 0.50 C ATOM 280 O GLY A 21 -6.812 2.318 -3.334 1.00 0.59 O ATOM 0 H GLY A 21 -3.139 3.855 -4.086 1.00 0.47 H new ATOM 0 HA2 GLY A 21 -4.773 4.252 -2.415 1.00 0.51 H new ATOM 0 HA3 GLY A 21 -5.949 4.673 -3.645 1.00 0.51 H new ATOM 284 N TYR A 22 -4.683 1.630 -3.575 1.00 0.43 N ATOM 285 CA TYR A 22 -5.031 0.214 -3.611 1.00 0.45 C ATOM 286 C TYR A 22 -3.826 -0.655 -3.268 1.00 0.43 C ATOM 287 O TYR A 22 -2.696 -0.344 -3.643 1.00 0.72 O ATOM 288 CB TYR A 22 -5.568 -0.164 -4.993 1.00 0.51 C ATOM 289 CG TYR A 22 -6.959 0.361 -5.269 1.00 0.66 C ATOM 290 CD1 TYR A 22 -8.082 -0.340 -4.850 1.00 1.44 C ATOM 291 CD2 TYR A 22 -7.148 1.558 -5.948 1.00 1.35 C ATOM 292 CE1 TYR A 22 -9.355 0.136 -5.101 1.00 1.55 C ATOM 293 CE2 TYR A 22 -8.417 2.042 -6.202 1.00 1.57 C ATOM 294 CZ TYR A 22 -9.517 1.327 -5.777 1.00 1.17 C ATOM 295 OH TYR A 22 -10.783 1.805 -6.028 1.00 1.46 O ATOM 0 H TYR A 22 -3.685 1.822 -3.663 1.00 0.43 H new ATOM 0 HA TYR A 22 -5.805 0.038 -2.864 1.00 0.45 H new ATOM 0 HB2 TYR A 22 -4.888 0.218 -5.754 1.00 0.51 H new ATOM 0 HB3 TYR A 22 -5.574 -1.250 -5.086 1.00 0.51 H new ATOM 0 HD1 TYR A 22 -7.959 -1.272 -4.319 1.00 1.44 H new ATOM 0 HD2 TYR A 22 -6.289 2.120 -6.283 1.00 1.35 H new ATOM 0 HE1 TYR A 22 -10.218 -0.422 -4.769 1.00 1.55 H new ATOM 0 HE2 TYR A 22 -8.547 2.975 -6.730 1.00 1.57 H new ATOM 0 HH TYR A 22 -10.722 2.655 -6.512 1.00 1.46 H new ATOM 305 N CYS A 23 -4.076 -1.748 -2.555 1.00 0.43 N ATOM 306 CA CYS A 23 -3.013 -2.666 -2.162 1.00 0.41 C ATOM 307 C CYS A 23 -2.611 -3.562 -3.330 1.00 0.39 C ATOM 308 O CYS A 23 -3.168 -3.459 -4.423 1.00 0.52 O ATOM 309 CB CYS A 23 -3.461 -3.524 -0.978 1.00 0.53 C ATOM 310 SG CYS A 23 -3.133 -2.775 0.651 1.00 0.81 S ATOM 0 H CYS A 23 -5.006 -2.020 -2.237 1.00 0.43 H new ATOM 0 HA CYS A 23 -2.148 -2.074 -1.865 1.00 0.41 H new ATOM 0 HB2 CYS A 23 -4.530 -3.718 -1.068 1.00 0.53 H new ATOM 0 HB3 CYS A 23 -2.956 -4.489 -1.031 1.00 0.53 H new ATOM 315 N GLY A 24 -1.644 -4.441 -3.090 1.00 0.38 N ATOM 316 CA GLY A 24 -1.187 -5.342 -4.132 1.00 0.39 C ATOM 317 C GLY A 24 0.185 -5.919 -3.842 1.00 0.40 C ATOM 318 O GLY A 24 0.528 -6.170 -2.688 1.00 0.49 O ATOM 0 H GLY A 24 -1.169 -4.546 -2.194 1.00 0.38 H new ATOM 0 HA2 GLY A 24 -1.903 -6.156 -4.244 1.00 0.39 H new ATOM 0 HA3 GLY A 24 -1.160 -4.809 -5.082 1.00 0.39 H new ATOM 322 N SER A 25 0.969 -6.131 -4.894 1.00 0.37 N ATOM 323 CA SER A 25 2.311 -6.683 -4.748 1.00 0.41 C ATOM 324 C SER A 25 3.214 -6.232 -5.892 1.00 0.40 C ATOM 325 O SER A 25 2.844 -5.365 -6.684 1.00 0.36 O ATOM 326 CB SER A 25 2.252 -8.211 -4.703 1.00 0.46 C ATOM 327 OG SER A 25 3.197 -8.731 -3.783 1.00 1.44 O ATOM 0 H SER A 25 0.698 -5.929 -5.856 1.00 0.37 H new ATOM 0 HA SER A 25 2.729 -6.313 -3.812 1.00 0.41 H new ATOM 0 HB2 SER A 25 1.249 -8.531 -4.419 1.00 0.46 H new ATOM 0 HB3 SER A 25 2.447 -8.615 -5.696 1.00 0.46 H new ATOM 0 HG SER A 25 3.138 -9.709 -3.771 1.00 1.44 H new ATOM 333 N GLY A 26 4.399 -6.827 -5.971 1.00 0.46 N ATOM 334 CA GLY A 26 5.337 -6.476 -7.021 1.00 0.49 C ATOM 335 C GLY A 26 5.763 -5.023 -6.958 1.00 0.43 C ATOM 336 O GLY A 26 5.628 -4.374 -5.921 1.00 0.43 O ATOM 0 H GLY A 26 4.727 -7.546 -5.326 1.00 0.46 H new ATOM 0 HA2 GLY A 26 6.218 -7.113 -6.944 1.00 0.49 H new ATOM 0 HA3 GLY A 26 4.883 -6.676 -7.991 1.00 0.49 H new ATOM 340 N ALA A 27 6.281 -4.511 -8.070 1.00 0.44 N ATOM 341 CA ALA A 27 6.729 -3.125 -8.137 1.00 0.44 C ATOM 342 C ALA A 27 5.566 -2.183 -8.430 1.00 0.39 C ATOM 343 O ALA A 27 5.581 -1.019 -8.030 1.00 0.55 O ATOM 344 CB ALA A 27 7.813 -2.973 -9.194 1.00 0.51 C ATOM 0 H ALA A 27 6.401 -5.035 -8.937 1.00 0.44 H new ATOM 0 HA ALA A 27 7.142 -2.856 -7.165 1.00 0.44 H new ATOM 0 HB1 ALA A 27 8.139 -1.934 -9.234 1.00 0.51 H new ATOM 0 HB2 ALA A 27 8.661 -3.610 -8.940 1.00 0.51 H new ATOM 0 HB3 ALA A 27 7.417 -3.267 -10.166 1.00 0.51 H new ATOM 350 N ALA A 28 4.559 -2.693 -9.132 1.00 0.34 N ATOM 351 CA ALA A 28 3.389 -1.896 -9.480 1.00 0.38 C ATOM 352 C ALA A 28 2.689 -1.371 -8.231 1.00 0.32 C ATOM 353 O ALA A 28 2.153 -0.263 -8.229 1.00 0.41 O ATOM 354 CB ALA A 28 2.424 -2.717 -10.322 1.00 0.49 C ATOM 0 H ALA A 28 4.530 -3.655 -9.471 1.00 0.34 H new ATOM 0 HA ALA A 28 3.725 -1.038 -10.063 1.00 0.38 H new ATOM 0 HB1 ALA A 28 1.555 -2.110 -10.575 1.00 0.49 H new ATOM 0 HB2 ALA A 28 2.922 -3.037 -11.237 1.00 0.49 H new ATOM 0 HB3 ALA A 28 2.103 -3.593 -9.758 1.00 0.49 H new ATOM 360 N TYR A 29 2.697 -2.173 -7.173 1.00 0.27 N ATOM 361 CA TYR A 29 2.061 -1.789 -5.918 1.00 0.31 C ATOM 362 C TYR A 29 3.098 -1.581 -4.819 1.00 0.35 C ATOM 363 O TYR A 29 2.925 -0.736 -3.941 1.00 0.50 O ATOM 364 CB TYR A 29 1.051 -2.854 -5.487 1.00 0.43 C ATOM 365 CG TYR A 29 -0.077 -3.056 -6.475 1.00 0.43 C ATOM 366 CD1 TYR A 29 -1.188 -2.222 -6.470 1.00 1.28 C ATOM 367 CD2 TYR A 29 -0.029 -4.081 -7.412 1.00 1.24 C ATOM 368 CE1 TYR A 29 -2.220 -2.404 -7.370 1.00 1.28 C ATOM 369 CE2 TYR A 29 -1.058 -4.269 -8.316 1.00 1.33 C ATOM 370 CZ TYR A 29 -2.150 -3.428 -8.291 1.00 0.62 C ATOM 371 OH TYR A 29 -3.176 -3.613 -9.189 1.00 0.76 O ATOM 0 H TYR A 29 3.137 -3.093 -7.159 1.00 0.27 H new ATOM 0 HA TYR A 29 1.539 -0.846 -6.080 1.00 0.31 H new ATOM 0 HB2 TYR A 29 1.572 -3.801 -5.345 1.00 0.43 H new ATOM 0 HB3 TYR A 29 0.631 -2.574 -4.521 1.00 0.43 H new ATOM 0 HD1 TYR A 29 -1.246 -1.418 -5.751 1.00 1.28 H new ATOM 0 HD2 TYR A 29 0.825 -4.741 -7.434 1.00 1.24 H new ATOM 0 HE1 TYR A 29 -3.077 -1.748 -7.352 1.00 1.28 H new ATOM 0 HE2 TYR A 29 -1.007 -5.071 -9.038 1.00 1.33 H new ATOM 0 HH TYR A 29 -2.970 -4.376 -9.769 1.00 0.76 H new ATOM 381 N CYS A 30 4.175 -2.358 -4.872 1.00 0.38 N ATOM 382 CA CYS A 30 5.240 -2.259 -3.879 1.00 0.45 C ATOM 383 C CYS A 30 6.541 -1.785 -4.521 1.00 0.44 C ATOM 384 O CYS A 30 7.613 -2.327 -4.250 1.00 0.74 O ATOM 385 CB CYS A 30 5.455 -3.610 -3.196 1.00 0.56 C ATOM 386 SG CYS A 30 6.063 -3.488 -1.482 1.00 1.24 S ATOM 0 H CYS A 30 4.334 -3.063 -5.592 1.00 0.38 H new ATOM 0 HA CYS A 30 4.939 -1.526 -3.131 1.00 0.45 H new ATOM 0 HB2 CYS A 30 4.514 -4.160 -3.198 1.00 0.56 H new ATOM 0 HB3 CYS A 30 6.166 -4.192 -3.782 1.00 0.56 H new ATOM 391 N GLY A 31 6.439 -0.771 -5.373 1.00 0.43 N ATOM 392 CA GLY A 31 7.615 -0.241 -6.039 1.00 0.45 C ATOM 393 C GLY A 31 8.085 1.067 -5.434 1.00 0.58 C ATOM 394 O GLY A 31 7.337 1.731 -4.716 1.00 1.08 O ATOM 0 H GLY A 31 5.564 -0.306 -5.615 1.00 0.43 H new ATOM 0 HA2 GLY A 31 8.421 -0.973 -5.984 1.00 0.45 H new ATOM 0 HA3 GLY A 31 7.393 -0.090 -7.095 1.00 0.45 H new ATOM 398 N ALA A 32 9.328 1.438 -5.723 1.00 0.51 N ATOM 399 CA ALA A 32 9.896 2.675 -5.202 1.00 0.67 C ATOM 400 C ALA A 32 9.188 3.893 -5.785 1.00 0.89 C ATOM 401 O ALA A 32 9.419 4.266 -6.935 1.00 1.84 O ATOM 402 CB ALA A 32 11.387 2.736 -5.501 1.00 0.74 C ATOM 0 H ALA A 32 9.961 0.900 -6.315 1.00 0.51 H new ATOM 0 HA ALA A 32 9.751 2.686 -4.122 1.00 0.67 H new ATOM 0 HB1 ALA A 32 11.799 3.665 -5.107 1.00 0.74 H new ATOM 0 HB2 ALA A 32 11.887 1.889 -5.032 1.00 0.74 H new ATOM 0 HB3 ALA A 32 11.544 2.698 -6.579 1.00 0.74 H new ATOM 408 N GLY A 33 8.324 4.508 -4.985 1.00 0.75 N ATOM 409 CA GLY A 33 7.595 5.678 -5.441 1.00 0.81 C ATOM 410 C GLY A 33 6.147 5.371 -5.771 1.00 0.71 C ATOM 411 O GLY A 33 5.299 6.263 -5.759 1.00 1.06 O ATOM 0 H GLY A 33 8.115 4.218 -4.030 1.00 0.75 H new ATOM 0 HA2 GLY A 33 7.633 6.448 -4.671 1.00 0.81 H new ATOM 0 HA3 GLY A 33 8.086 6.086 -6.324 1.00 0.81 H new ATOM 415 N ASN A 34 5.863 4.107 -6.069 1.00 0.41 N ATOM 416 CA ASN A 34 4.507 3.688 -6.405 1.00 0.39 C ATOM 417 C ASN A 34 3.855 2.958 -5.234 1.00 0.37 C ATOM 418 O ASN A 34 2.974 2.120 -5.427 1.00 0.84 O ATOM 419 CB ASN A 34 4.521 2.784 -7.639 1.00 0.51 C ATOM 420 CG ASN A 34 4.328 3.561 -8.927 1.00 0.82 C ATOM 421 OD1 ASN A 34 4.269 4.791 -8.921 1.00 1.25 O ATOM 422 ND2 ASN A 34 4.228 2.845 -10.041 1.00 1.00 N ATOM 0 H ASN A 34 6.553 3.356 -6.085 1.00 0.41 H new ATOM 0 HA ASN A 34 3.922 4.582 -6.623 1.00 0.39 H new ATOM 0 HB2 ASN A 34 5.468 2.246 -7.681 1.00 0.51 H new ATOM 0 HB3 ASN A 34 3.733 2.036 -7.547 1.00 0.51 H new ATOM 0 HD21 ASN A 34 4.097 3.313 -10.938 1.00 1.00 H new ATOM 0 HD22 ASN A 34 4.282 1.827 -10.000 1.00 1.00 H new ATOM 429 N CYS A 35 4.292 3.280 -4.021 1.00 0.34 N ATOM 430 CA CYS A 35 3.749 2.653 -2.822 1.00 0.37 C ATOM 431 C CYS A 35 3.521 3.685 -1.722 1.00 0.37 C ATOM 432 O CYS A 35 4.441 4.403 -1.330 1.00 0.51 O ATOM 433 CB CYS A 35 4.690 1.554 -2.323 1.00 0.60 C ATOM 434 SG CYS A 35 6.297 2.166 -1.718 1.00 1.14 S ATOM 0 H CYS A 35 5.020 3.971 -3.843 1.00 0.34 H new ATOM 0 HA CYS A 35 2.788 2.207 -3.080 1.00 0.37 H new ATOM 0 HB2 CYS A 35 4.197 1.006 -1.520 1.00 0.60 H new ATOM 0 HB3 CYS A 35 4.865 0.845 -3.133 1.00 0.60 H new ATOM 439 N ARG A 36 2.289 3.752 -1.227 1.00 0.34 N ATOM 440 CA ARG A 36 1.939 4.695 -0.171 1.00 0.47 C ATOM 441 C ARG A 36 2.381 4.173 1.192 1.00 0.43 C ATOM 442 O ARG A 36 2.830 4.938 2.045 1.00 0.56 O ATOM 443 CB ARG A 36 0.431 4.951 -0.166 1.00 0.63 C ATOM 444 CG ARG A 36 0.041 6.274 0.472 1.00 0.78 C ATOM 445 CD ARG A 36 -0.167 7.357 -0.574 1.00 1.00 C ATOM 446 NE ARG A 36 -1.563 7.451 -0.995 1.00 0.85 N ATOM 447 CZ ARG A 36 -2.083 8.512 -1.608 1.00 1.36 C ATOM 448 NH1 ARG A 36 -1.327 9.571 -1.874 1.00 2.17 N ATOM 449 NH2 ARG A 36 -3.362 8.515 -1.957 1.00 1.75 N ATOM 0 H ARG A 36 1.516 3.164 -1.540 1.00 0.34 H new ATOM 0 HA ARG A 36 2.459 5.632 -0.368 1.00 0.47 H new ATOM 0 HB2 ARG A 36 0.064 4.930 -1.192 1.00 0.63 H new ATOM 0 HB3 ARG A 36 -0.065 4.140 0.367 1.00 0.63 H new ATOM 0 HG2 ARG A 36 -0.874 6.145 1.050 1.00 0.78 H new ATOM 0 HG3 ARG A 36 0.818 6.585 1.170 1.00 0.78 H new ATOM 0 HD2 ARG A 36 0.155 8.317 -0.171 1.00 1.00 H new ATOM 0 HD3 ARG A 36 0.460 7.149 -1.441 1.00 1.00 H new ATOM 0 HE ARG A 36 -2.175 6.657 -0.808 1.00 0.85 H new ATOM 0 HH11 ARG A 36 -0.342 9.574 -1.608 1.00 2.17 H new ATOM 0 HH12 ARG A 36 -1.731 10.381 -2.344 1.00 2.17 H new ATOM 0 HH21 ARG A 36 -3.947 7.704 -1.756 1.00 1.75 H new ATOM 0 HH22 ARG A 36 -3.761 9.328 -2.427 1.00 1.75 H new ATOM 463 N CYS A 37 2.250 2.865 1.389 1.00 0.39 N ATOM 464 CA CYS A 37 2.635 2.240 2.649 1.00 0.44 C ATOM 465 C CYS A 37 3.174 0.833 2.417 1.00 0.41 C ATOM 466 O CYS A 37 3.038 0.277 1.327 1.00 0.41 O ATOM 467 CB CYS A 37 1.440 2.190 3.603 1.00 0.59 C ATOM 468 SG CYS A 37 1.151 3.740 4.516 1.00 0.93 S ATOM 0 H CYS A 37 1.880 2.218 0.693 1.00 0.39 H new ATOM 0 HA CYS A 37 3.425 2.842 3.098 1.00 0.44 H new ATOM 0 HB2 CYS A 37 0.544 1.944 3.033 1.00 0.59 H new ATOM 0 HB3 CYS A 37 1.594 1.383 4.319 1.00 0.59 H new ATOM 473 N GLN A 38 3.788 0.263 3.449 1.00 0.45 N ATOM 474 CA GLN A 38 4.350 -1.080 3.360 1.00 0.49 C ATOM 475 C GLN A 38 5.448 -1.137 2.303 1.00 0.47 C ATOM 476 O GLN A 38 5.489 -2.053 1.481 1.00 0.53 O ATOM 477 CB GLN A 38 3.254 -2.097 3.036 1.00 0.56 C ATOM 478 CG GLN A 38 2.473 -2.558 4.256 1.00 0.87 C ATOM 479 CD GLN A 38 2.260 -4.059 4.280 1.00 0.93 C ATOM 480 OE1 GLN A 38 3.100 -4.825 3.805 1.00 1.87 O ATOM 481 NE2 GLN A 38 1.132 -4.488 4.834 1.00 1.28 N ATOM 0 H GLN A 38 3.909 0.711 4.357 1.00 0.45 H new ATOM 0 HA GLN A 38 4.787 -1.330 4.327 1.00 0.49 H new ATOM 0 HB2 GLN A 38 2.563 -1.657 2.317 1.00 0.56 H new ATOM 0 HB3 GLN A 38 3.705 -2.964 2.555 1.00 0.56 H new ATOM 0 HG2 GLN A 38 3.005 -2.256 5.158 1.00 0.87 H new ATOM 0 HG3 GLN A 38 1.505 -2.057 4.274 1.00 0.87 H new ATOM 0 HE21 GLN A 38 0.464 -3.818 5.215 1.00 1.28 H new ATOM 0 HE22 GLN A 38 0.934 -5.488 4.878 1.00 1.28 H new ATOM 490 N CYS A 39 6.336 -0.151 2.333 1.00 0.46 N ATOM 491 CA CYS A 39 7.438 -0.083 1.381 1.00 0.52 C ATOM 492 C CYS A 39 8.732 -0.590 2.010 1.00 0.64 C ATOM 493 O CYS A 39 9.586 -1.155 1.328 1.00 0.82 O ATOM 494 CB CYS A 39 7.626 1.352 0.886 1.00 0.62 C ATOM 495 SG CYS A 39 6.093 2.144 0.302 1.00 1.29 S ATOM 0 H CYS A 39 6.315 0.614 3.007 1.00 0.46 H new ATOM 0 HA CYS A 39 7.192 -0.722 0.533 1.00 0.52 H new ATOM 0 HB2 CYS A 39 8.047 1.951 1.693 1.00 0.62 H new ATOM 0 HB3 CYS A 39 8.354 1.353 0.075 1.00 0.62 H new ATOM 500 N ARG A 40 8.868 -0.384 3.316 1.00 0.86 N ATOM 501 CA ARG A 40 10.057 -0.821 4.039 1.00 1.13 C ATOM 502 C ARG A 40 9.956 -2.296 4.411 1.00 1.43 C ATOM 503 O ARG A 40 10.962 -3.004 4.462 1.00 1.81 O ATOM 504 CB ARG A 40 10.249 0.023 5.301 1.00 1.73 C ATOM 505 CG ARG A 40 11.706 0.222 5.683 1.00 2.42 C ATOM 506 CD ARG A 40 12.449 1.041 4.640 1.00 3.11 C ATOM 507 NE ARG A 40 13.510 1.852 5.234 1.00 3.91 N ATOM 508 CZ ARG A 40 13.293 2.987 5.894 1.00 4.60 C ATOM 509 NH1 ARG A 40 12.058 3.449 6.047 1.00 4.72 N ATOM 510 NH2 ARG A 40 14.315 3.662 6.403 1.00 5.53 N ATOM 0 H ARG A 40 8.170 0.083 3.895 1.00 0.86 H new ATOM 0 HA ARG A 40 10.919 -0.688 3.385 1.00 1.13 H new ATOM 0 HB2 ARG A 40 9.785 0.998 5.150 1.00 1.73 H new ATOM 0 HB3 ARG A 40 9.726 -0.454 6.130 1.00 1.73 H new ATOM 0 HG2 ARG A 40 11.765 0.723 6.649 1.00 2.42 H new ATOM 0 HG3 ARG A 40 12.189 -0.748 5.797 1.00 2.42 H new ATOM 0 HD2 ARG A 40 12.878 0.373 3.893 1.00 3.11 H new ATOM 0 HD3 ARG A 40 11.745 1.690 4.120 1.00 3.11 H new ATOM 0 HE ARG A 40 14.473 1.529 5.137 1.00 3.91 H new ATOM 0 HH11 ARG A 40 11.269 2.933 5.658 1.00 4.72 H new ATOM 0 HH12 ARG A 40 11.898 4.320 6.554 1.00 4.72 H new ATOM 0 HH21 ARG A 40 15.266 3.311 6.288 1.00 5.53 H new ATOM 0 HH22 ARG A 40 14.150 4.532 6.909 1.00 5.53 H new ATOM 524 N GLY A 41 8.736 -2.753 4.671 1.00 1.56 N ATOM 525 CA GLY A 41 8.526 -4.142 5.035 1.00 2.13 C ATOM 526 C GLY A 41 7.217 -4.358 5.769 1.00 2.49 C ATOM 527 O GLY A 41 7.238 -4.988 6.847 1.00 3.06 O ATOM 528 OXT GLY A 41 6.171 -3.897 5.265 1.00 2.85 O ATOM 0 H GLY A 41 7.889 -2.186 4.636 1.00 1.56 H new ATOM 0 HA2 GLY A 41 8.540 -4.756 4.135 1.00 2.13 H new ATOM 0 HA3 GLY A 41 9.351 -4.478 5.663 1.00 2.13 H new TER 532 GLY A 41