USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 254 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 Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.803 USER MOD Single : A 11 GLN : amide:sc= 0.249 K(o=0.25,f=-6.5!) USER MOD Single : A 12 ASN : amide:sc= -2.03 K(o=-2,f=-4.2) USER MOD Single : A 19 SER OG : rot -40:sc= 0.829 USER MOD Single : A 20 ASN : amide:sc= -0.0688 K(o=-0.069,f=-1) USER MOD Single : A 24 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.3!) USER MOD Single : A 26 ASN : amide:sc= -0.0942 K(o=-0.094,f=-1.2) USER MOD Single : A 27 LYS NZ :NH3+ 158:sc= 0.169 (180deg=-0.152) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.828 F(o=-0.43,f=0.83) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0563 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -8.081 8.736 -2.552 1.00 1.10 N ATOM 34 CA TYR A 3 -6.992 7.770 -2.565 1.00 1.00 C ATOM 35 C TYR A 3 -7.067 6.973 -3.867 1.00 0.96 C ATOM 36 O TYR A 3 -8.092 7.012 -4.546 1.00 1.01 O ATOM 37 CB TYR A 3 -7.087 6.856 -1.335 1.00 1.10 C ATOM 38 CG TYR A 3 -6.329 7.378 -0.135 1.00 0.89 C ATOM 39 CD1 TYR A 3 -4.925 7.422 -0.190 1.00 1.00 C ATOM 40 CD2 TYR A 3 -7.002 7.773 1.037 1.00 1.22 C ATOM 41 CE1 TYR A 3 -4.192 7.880 0.914 1.00 1.35 C ATOM 42 CE2 TYR A 3 -6.263 8.181 2.161 1.00 1.41 C ATOM 43 CZ TYR A 3 -4.860 8.230 2.096 1.00 1.47 C ATOM 44 OH TYR A 3 -4.130 8.525 3.209 1.00 2.06 O ATOM 0 HA TYR A 3 -6.029 8.278 -2.518 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -8.136 6.730 -1.066 1.00 1.10 H new ATOM 0 HB3 TYR A 3 -6.704 5.869 -1.595 1.00 1.10 H new ATOM 0 HD1 TYR A 3 -4.410 7.103 -1.084 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -8.081 7.763 1.072 1.00 1.22 H new ATOM 0 HE1 TYR A 3 -3.117 7.963 0.854 1.00 1.35 H new ATOM 0 HE2 TYR A 3 -6.772 8.456 3.073 1.00 1.41 H new ATOM 0 HH TYR A 3 -4.735 8.749 3.947 1.00 2.06 H new ATOM 54 N THR A 4 -5.975 6.287 -4.221 1.00 0.96 N ATOM 55 CA THR A 4 -5.826 5.532 -5.458 1.00 0.96 C ATOM 56 C THR A 4 -5.071 4.233 -5.172 1.00 0.80 C ATOM 57 O THR A 4 -4.429 4.129 -4.128 1.00 0.71 O ATOM 58 CB THR A 4 -5.042 6.370 -6.478 1.00 1.22 C ATOM 59 OG1 THR A 4 -3.780 6.725 -5.943 1.00 1.32 O ATOM 60 CG2 THR A 4 -5.766 7.666 -6.856 1.00 1.43 C ATOM 0 H THR A 4 -5.145 6.244 -3.630 1.00 0.96 H new ATOM 0 HA THR A 4 -6.810 5.298 -5.864 1.00 0.96 H new ATOM 0 HB THR A 4 -4.939 5.752 -7.370 1.00 1.22 H new ATOM 0 HG1 THR A 4 -3.285 7.258 -6.599 1.00 1.32 H new ATOM 0 HG21 THR A 4 -5.167 8.219 -7.580 1.00 1.43 H new ATOM 0 HG22 THR A 4 -6.735 7.427 -7.294 1.00 1.43 H new ATOM 0 HG23 THR A 4 -5.911 8.275 -5.964 1.00 1.43 H new ATOM 68 N ASP A 5 -5.147 3.256 -6.083 1.00 0.79 N ATOM 69 CA ASP A 5 -4.595 1.912 -5.900 1.00 0.66 C ATOM 70 C ASP A 5 -3.075 1.880 -6.074 1.00 0.52 C ATOM 71 O ASP A 5 -2.508 2.812 -6.650 1.00 0.53 O ATOM 72 CB ASP A 5 -5.267 0.927 -6.867 1.00 0.81 C ATOM 73 CG ASP A 5 -6.691 0.567 -6.465 1.00 0.96 C ATOM 74 OD1 ASP A 5 -7.456 1.516 -6.188 1.00 1.99 O ATOM 75 OD2 ASP A 5 -6.997 -0.645 -6.489 1.00 1.41 O ATOM 0 H ASP A 5 -5.604 3.382 -6.986 1.00 0.79 H new ATOM 0 HA ASP A 5 -4.806 1.610 -4.874 1.00 0.66 H new ATOM 0 HB2 ASP A 5 -5.277 1.360 -7.867 1.00 0.81 H new ATOM 0 HB3 ASP A 5 -4.670 0.016 -6.920 1.00 0.81 H new ATOM 80 N CYS A 6 -2.405 0.818 -5.589 1.00 0.50 N ATOM 81 CA CYS A 6 -0.941 0.780 -5.688 1.00 0.48 C ATOM 82 C CYS A 6 -0.567 0.177 -7.035 1.00 0.50 C ATOM 83 O CYS A 6 -1.387 -0.468 -7.686 1.00 0.68 O ATOM 84 CB CYS A 6 -0.226 0.027 -4.550 1.00 0.51 C ATOM 85 SG CYS A 6 -0.117 0.752 -2.883 1.00 0.96 S ATOM 0 H CYS A 6 -2.835 0.008 -5.143 1.00 0.50 H new ATOM 0 HA CYS A 6 -0.596 1.810 -5.594 1.00 0.48 H new ATOM 0 HB2 CYS A 6 -0.716 -0.941 -4.448 1.00 0.51 H new ATOM 0 HB3 CYS A 6 0.794 -0.166 -4.884 1.00 0.51 H new ATOM 90 N THR A 7 0.678 0.396 -7.458 1.00 0.44 N ATOM 91 CA THR A 7 1.137 0.030 -8.787 1.00 0.58 C ATOM 92 C THR A 7 2.367 -0.893 -8.750 1.00 0.50 C ATOM 93 O THR A 7 2.977 -1.112 -9.795 1.00 0.85 O ATOM 94 CB THR A 7 1.336 1.331 -9.591 1.00 0.82 C ATOM 95 OG1 THR A 7 1.967 2.336 -8.811 1.00 1.10 O ATOM 96 CG2 THR A 7 -0.029 1.887 -10.018 1.00 0.84 C ATOM 0 H THR A 7 1.396 0.835 -6.881 1.00 0.44 H new ATOM 0 HA THR A 7 0.388 -0.576 -9.297 1.00 0.58 H new ATOM 0 HB THR A 7 1.959 1.085 -10.451 1.00 0.82 H new ATOM 0 HG1 THR A 7 2.080 3.146 -9.351 1.00 1.10 H new ATOM 0 HG21 THR A 7 0.114 2.806 -10.586 1.00 0.84 H new ATOM 0 HG22 THR A 7 -0.543 1.153 -10.639 1.00 0.84 H new ATOM 0 HG23 THR A 7 -0.629 2.097 -9.133 1.00 0.84 H new ATOM 104 N GLU A 8 2.704 -1.465 -7.582 1.00 0.72 N ATOM 105 CA GLU A 8 3.887 -2.295 -7.352 1.00 0.77 C ATOM 106 C GLU A 8 3.868 -2.823 -5.905 1.00 0.71 C ATOM 107 O GLU A 8 3.122 -2.296 -5.078 1.00 0.80 O ATOM 108 CB GLU A 8 5.154 -1.464 -7.619 1.00 0.83 C ATOM 109 CG GLU A 8 5.229 -0.242 -6.695 1.00 1.00 C ATOM 110 CD GLU A 8 6.046 0.889 -7.303 1.00 1.48 C ATOM 111 OE1 GLU A 8 7.137 0.589 -7.829 1.00 2.37 O ATOM 112 OE2 GLU A 8 5.554 2.037 -7.219 1.00 2.65 O ATOM 0 H GLU A 8 2.135 -1.355 -6.743 1.00 0.72 H new ATOM 0 HA GLU A 8 3.884 -3.148 -8.031 1.00 0.77 H new ATOM 0 HB2 GLU A 8 6.037 -2.087 -7.473 1.00 0.83 H new ATOM 0 HB3 GLU A 8 5.163 -1.137 -8.659 1.00 0.83 H new ATOM 0 HG2 GLU A 8 4.221 0.114 -6.483 1.00 1.00 H new ATOM 0 HG3 GLU A 8 5.670 -0.535 -5.742 1.00 1.00 H new ATOM 119 N SER A 9 4.670 -3.853 -5.591 1.00 0.56 N ATOM 120 CA SER A 9 4.823 -4.376 -4.229 1.00 0.45 C ATOM 121 C SER A 9 5.769 -3.499 -3.398 1.00 0.39 C ATOM 122 O SER A 9 6.570 -2.741 -3.935 1.00 0.57 O ATOM 123 CB SER A 9 5.359 -5.821 -4.246 1.00 0.46 C ATOM 124 OG SER A 9 4.322 -6.759 -4.435 1.00 0.55 O ATOM 0 H SER A 9 5.234 -4.348 -6.282 1.00 0.56 H new ATOM 0 HA SER A 9 3.834 -4.365 -3.771 1.00 0.45 H new ATOM 0 HB2 SER A 9 6.095 -5.927 -5.043 1.00 0.46 H new ATOM 0 HB3 SER A 9 5.872 -6.030 -3.307 1.00 0.46 H new ATOM 0 HG SER A 9 4.697 -7.664 -4.442 1.00 0.55 H new ATOM 130 N GLY A 10 5.683 -3.641 -2.071 1.00 0.43 N ATOM 131 CA GLY A 10 6.471 -2.922 -1.071 1.00 0.41 C ATOM 132 C GLY A 10 6.109 -1.436 -0.968 1.00 0.40 C ATOM 133 O GLY A 10 6.773 -0.671 -0.264 1.00 0.48 O ATOM 0 H GLY A 10 5.026 -4.296 -1.646 1.00 0.43 H new ATOM 0 HA2 GLY A 10 6.327 -3.392 -0.098 1.00 0.41 H new ATOM 0 HA3 GLY A 10 7.529 -3.015 -1.317 1.00 0.41 H new ATOM 137 N GLN A 11 5.046 -1.024 -1.658 1.00 0.45 N ATOM 138 CA GLN A 11 4.637 0.366 -1.746 1.00 0.44 C ATOM 139 C GLN A 11 3.687 0.685 -0.593 1.00 0.38 C ATOM 140 O GLN A 11 3.434 -0.186 0.230 1.00 0.85 O ATOM 141 CB GLN A 11 4.011 0.592 -3.129 1.00 0.58 C ATOM 142 CG GLN A 11 4.688 1.741 -3.892 1.00 0.78 C ATOM 143 CD GLN A 11 3.669 2.762 -4.355 1.00 1.13 C ATOM 144 OE1 GLN A 11 2.907 3.274 -3.548 1.00 2.92 O ATOM 145 NE2 GLN A 11 3.626 3.056 -5.647 1.00 0.93 N ATOM 0 H GLN A 11 4.440 -1.660 -2.177 1.00 0.45 H new ATOM 0 HA GLN A 11 5.483 1.046 -1.649 1.00 0.44 H new ATOM 0 HB2 GLN A 11 4.086 -0.325 -3.714 1.00 0.58 H new ATOM 0 HB3 GLN A 11 2.949 0.810 -3.014 1.00 0.58 H new ATOM 0 HG2 GLN A 11 5.425 2.223 -3.250 1.00 0.78 H new ATOM 0 HG3 GLN A 11 5.226 1.343 -4.752 1.00 0.78 H new ATOM 0 HE21 GLN A 11 4.277 2.610 -6.293 1.00 0.93 H new ATOM 0 HE22 GLN A 11 2.942 3.728 -5.995 1.00 0.93 H new ATOM 154 N ASN A 12 3.157 1.902 -0.495 1.00 0.42 N ATOM 155 CA ASN A 12 2.190 2.254 0.537 1.00 0.38 C ATOM 156 C ASN A 12 1.538 3.584 0.180 1.00 0.31 C ATOM 157 O ASN A 12 1.843 4.167 -0.858 1.00 0.30 O ATOM 158 CB ASN A 12 2.832 2.255 1.941 1.00 0.53 C ATOM 159 CG ASN A 12 3.713 3.447 2.274 1.00 0.55 C ATOM 160 OD1 ASN A 12 4.086 4.242 1.426 1.00 0.91 O ATOM 161 ND2 ASN A 12 4.066 3.567 3.545 1.00 0.67 N ATOM 0 H ASN A 12 3.386 2.669 -1.128 1.00 0.42 H new ATOM 0 HA ASN A 12 1.408 1.495 0.577 1.00 0.38 H new ATOM 0 HB2 ASN A 12 2.035 2.200 2.682 1.00 0.53 H new ATOM 0 HB3 ASN A 12 3.428 1.348 2.046 1.00 0.53 H new ATOM 0 HD21 ASN A 12 4.665 4.339 3.837 1.00 0.67 H new ATOM 0 HD22 ASN A 12 3.739 2.887 4.232 1.00 0.67 H new ATOM 168 N LEU A 13 0.629 4.060 1.031 1.00 0.37 N ATOM 169 CA LEU A 13 -0.060 5.329 0.836 1.00 0.49 C ATOM 170 C LEU A 13 -1.011 5.227 -0.362 1.00 0.45 C ATOM 171 O LEU A 13 -1.256 6.205 -1.065 1.00 0.59 O ATOM 172 CB LEU A 13 0.970 6.466 0.688 1.00 0.63 C ATOM 173 CG LEU A 13 0.468 7.790 1.282 1.00 0.79 C ATOM 174 CD1 LEU A 13 0.717 7.807 2.796 1.00 1.65 C ATOM 175 CD2 LEU A 13 1.172 8.997 0.650 1.00 2.81 C ATOM 0 H LEU A 13 0.350 3.569 1.881 1.00 0.37 H new ATOM 0 HA LEU A 13 -0.671 5.563 1.708 1.00 0.49 H new ATOM 0 HB2 LEU A 13 1.898 6.178 1.181 1.00 0.63 H new ATOM 0 HB3 LEU A 13 1.201 6.609 -0.368 1.00 0.63 H new ATOM 0 HG LEU A 13 -0.599 7.862 1.071 1.00 0.79 H new ATOM 0 HD11 LEU A 13 0.359 8.748 3.213 1.00 1.65 H new ATOM 0 HD12 LEU A 13 0.184 6.978 3.262 1.00 1.65 H new ATOM 0 HD13 LEU A 13 1.785 7.707 2.990 1.00 1.65 H new ATOM 0 HD21 LEU A 13 0.790 9.915 1.096 1.00 2.81 H new ATOM 0 HD22 LEU A 13 2.245 8.926 0.827 1.00 2.81 H new ATOM 0 HD23 LEU A 13 0.982 9.008 -0.423 1.00 2.81 H new ATOM 187 N CYS A 14 -1.557 4.029 -0.582 1.00 0.44 N ATOM 188 CA CYS A 14 -2.430 3.705 -1.694 1.00 0.44 C ATOM 189 C CYS A 14 -3.316 2.526 -1.292 1.00 0.42 C ATOM 190 O CYS A 14 -3.051 1.859 -0.287 1.00 0.46 O ATOM 191 CB CYS A 14 -1.645 3.521 -3.014 1.00 0.54 C ATOM 192 SG CYS A 14 0.025 2.810 -3.040 1.00 1.22 S ATOM 0 H CYS A 14 -1.392 3.235 0.036 1.00 0.44 H new ATOM 0 HA CYS A 14 -3.094 4.541 -1.915 1.00 0.44 H new ATOM 0 HB2 CYS A 14 -2.262 2.901 -3.665 1.00 0.54 H new ATOM 0 HB3 CYS A 14 -1.577 4.504 -3.481 1.00 0.54 H new ATOM 197 N LEU A 15 -4.420 2.344 -2.018 1.00 0.38 N ATOM 198 CA LEU A 15 -5.415 1.314 -1.782 1.00 0.38 C ATOM 199 C LEU A 15 -4.800 0.001 -2.252 1.00 0.40 C ATOM 200 O LEU A 15 -4.608 -0.220 -3.444 1.00 0.52 O ATOM 201 CB LEU A 15 -6.740 1.658 -2.491 1.00 0.43 C ATOM 202 CG LEU A 15 -7.293 3.041 -2.100 1.00 0.59 C ATOM 203 CD1 LEU A 15 -8.618 3.346 -2.796 1.00 0.68 C ATOM 204 CD2 LEU A 15 -7.514 3.153 -0.591 1.00 0.66 C ATOM 0 H LEU A 15 -4.648 2.937 -2.816 1.00 0.38 H new ATOM 0 HA LEU A 15 -5.675 1.233 -0.727 1.00 0.38 H new ATOM 0 HB2 LEU A 15 -6.587 1.626 -3.570 1.00 0.43 H new ATOM 0 HB3 LEU A 15 -7.482 0.896 -2.252 1.00 0.43 H new ATOM 0 HG LEU A 15 -6.540 3.762 -2.420 1.00 0.59 H new ATOM 0 HD11 LEU A 15 -8.971 4.331 -2.491 1.00 0.68 H new ATOM 0 HD12 LEU A 15 -8.473 3.331 -3.876 1.00 0.68 H new ATOM 0 HD13 LEU A 15 -9.356 2.594 -2.518 1.00 0.68 H new ATOM 0 HD21 LEU A 15 -7.905 4.142 -0.353 1.00 0.66 H new ATOM 0 HD22 LEU A 15 -8.228 2.394 -0.271 1.00 0.66 H new ATOM 0 HD23 LEU A 15 -6.567 3.002 -0.072 1.00 0.66 H new ATOM 216 N CYS A 16 -4.381 -0.832 -1.303 1.00 0.86 N ATOM 217 CA CYS A 16 -3.685 -2.058 -1.647 1.00 0.92 C ATOM 218 C CYS A 16 -4.720 -3.152 -1.817 1.00 1.06 C ATOM 219 O CYS A 16 -4.898 -3.671 -2.914 1.00 1.32 O ATOM 220 CB CYS A 16 -2.673 -2.430 -0.571 1.00 0.80 C ATOM 221 SG CYS A 16 -1.676 -3.854 -1.048 1.00 0.92 S ATOM 0 H CYS A 16 -4.511 -0.679 -0.303 1.00 0.86 H new ATOM 0 HA CYS A 16 -3.129 -1.923 -2.575 1.00 0.92 H new ATOM 0 HB2 CYS A 16 -2.020 -1.579 -0.377 1.00 0.80 H new ATOM 0 HB3 CYS A 16 -3.197 -2.649 0.360 1.00 0.80 H new ATOM 226 N GLU A 17 -5.408 -3.463 -0.716 1.00 1.02 N ATOM 227 CA GLU A 17 -6.518 -4.391 -0.659 1.00 1.22 C ATOM 228 C GLU A 17 -7.821 -3.610 -0.739 1.00 1.10 C ATOM 229 O GLU A 17 -8.034 -2.716 0.075 1.00 1.28 O ATOM 230 CB GLU A 17 -6.452 -5.172 0.665 1.00 1.34 C ATOM 231 CG GLU A 17 -5.806 -6.535 0.434 1.00 1.90 C ATOM 232 CD GLU A 17 -6.804 -7.495 -0.219 1.00 3.37 C ATOM 233 OE1 GLU A 17 -7.100 -7.303 -1.420 1.00 4.63 O ATOM 234 OE2 GLU A 17 -7.309 -8.363 0.523 1.00 4.16 O ATOM 0 H GLU A 17 -5.191 -3.053 0.192 1.00 1.02 H new ATOM 0 HA GLU A 17 -6.467 -5.092 -1.492 1.00 1.22 H new ATOM 0 HB2 GLU A 17 -5.879 -4.609 1.401 1.00 1.34 H new ATOM 0 HB3 GLU A 17 -7.455 -5.300 1.072 1.00 1.34 H new ATOM 0 HG2 GLU A 17 -4.928 -6.425 -0.202 1.00 1.90 H new ATOM 0 HG3 GLU A 17 -5.463 -6.947 1.383 1.00 1.90 H new ATOM 241 N GLY A 18 -8.695 -3.962 -1.686 1.00 0.86 N ATOM 242 CA GLY A 18 -10.008 -3.352 -1.841 1.00 0.78 C ATOM 243 C GLY A 18 -9.950 -1.827 -1.719 1.00 0.65 C ATOM 244 O GLY A 18 -9.140 -1.180 -2.375 1.00 0.61 O ATOM 0 H GLY A 18 -8.502 -4.690 -2.374 1.00 0.86 H new ATOM 0 HA2 GLY A 18 -10.421 -3.622 -2.813 1.00 0.78 H new ATOM 0 HA3 GLY A 18 -10.685 -3.751 -1.085 1.00 0.78 H new ATOM 248 N SER A 19 -10.791 -1.259 -0.848 1.00 0.75 N ATOM 249 CA SER A 19 -10.792 0.163 -0.538 1.00 0.73 C ATOM 250 C SER A 19 -9.981 0.457 0.732 1.00 0.81 C ATOM 251 O SER A 19 -10.120 1.535 1.309 1.00 0.96 O ATOM 252 CB SER A 19 -12.241 0.632 -0.379 1.00 0.86 C ATOM 253 OG SER A 19 -12.308 2.032 -0.194 1.00 1.09 O ATOM 0 H SER A 19 -11.497 -1.787 -0.335 1.00 0.75 H new ATOM 0 HA SER A 19 -10.318 0.708 -1.354 1.00 0.73 H new ATOM 0 HB2 SER A 19 -12.816 0.351 -1.262 1.00 0.86 H new ATOM 0 HB3 SER A 19 -12.698 0.128 0.473 1.00 0.86 H new ATOM 0 HG SER A 19 -11.584 2.318 0.401 1.00 1.09 H new ATOM 259 N ASN A 20 -9.171 -0.492 1.205 1.00 0.87 N ATOM 260 CA ASN A 20 -8.403 -0.352 2.428 1.00 0.98 C ATOM 261 C ASN A 20 -7.057 0.294 2.100 1.00 0.72 C ATOM 262 O ASN A 20 -6.213 -0.280 1.409 1.00 0.68 O ATOM 263 CB ASN A 20 -8.189 -1.708 3.100 1.00 1.25 C ATOM 264 CG ASN A 20 -9.471 -2.529 3.247 1.00 1.59 C ATOM 265 OD1 ASN A 20 -10.075 -2.965 2.271 1.00 3.02 O ATOM 266 ND2 ASN A 20 -9.909 -2.747 4.482 1.00 1.58 N ATOM 0 H ASN A 20 -9.033 -1.388 0.738 1.00 0.87 H new ATOM 0 HA ASN A 20 -8.956 0.280 3.123 1.00 0.98 H new ATOM 0 HB2 ASN A 20 -7.465 -2.281 2.520 1.00 1.25 H new ATOM 0 HB3 ASN A 20 -7.754 -1.550 4.087 1.00 1.25 H new ATOM 0 HD21 ASN A 20 -10.762 -3.285 4.633 1.00 1.58 H new ATOM 0 HD22 ASN A 20 -9.392 -2.376 5.279 1.00 1.58 H new ATOM 273 N VAL A 21 -6.865 1.509 2.607 1.00 0.68 N ATOM 274 CA VAL A 21 -5.661 2.286 2.358 1.00 0.50 C ATOM 275 C VAL A 21 -4.506 1.735 3.184 1.00 0.42 C ATOM 276 O VAL A 21 -4.608 1.604 4.402 1.00 0.52 O ATOM 277 CB VAL A 21 -5.895 3.792 2.570 1.00 0.70 C ATOM 278 CG1 VAL A 21 -6.105 4.203 4.033 1.00 1.78 C ATOM 279 CG2 VAL A 21 -4.704 4.562 1.991 1.00 1.47 C ATOM 0 H VAL A 21 -7.544 1.981 3.204 1.00 0.68 H new ATOM 0 HA VAL A 21 -5.388 2.184 1.308 1.00 0.50 H new ATOM 0 HB VAL A 21 -6.825 4.036 2.056 1.00 0.70 H new ATOM 0 HG11 VAL A 21 -6.262 5.280 4.089 1.00 1.78 H new ATOM 0 HG12 VAL A 21 -6.977 3.687 4.434 1.00 1.78 H new ATOM 0 HG13 VAL A 21 -5.224 3.934 4.616 1.00 1.78 H new ATOM 0 HG21 VAL A 21 -4.858 5.631 2.135 1.00 1.47 H new ATOM 0 HG22 VAL A 21 -3.790 4.255 2.500 1.00 1.47 H new ATOM 0 HG23 VAL A 21 -4.616 4.348 0.926 1.00 1.47 H new ATOM 289 N CYS A 22 -3.398 1.414 2.518 1.00 0.31 N ATOM 290 CA CYS A 22 -2.234 0.840 3.164 1.00 0.30 C ATOM 291 C CYS A 22 -1.235 1.952 3.452 1.00 0.57 C ATOM 292 O CYS A 22 -0.249 2.083 2.740 1.00 0.90 O ATOM 293 CB CYS A 22 -1.651 -0.233 2.245 1.00 0.35 C ATOM 294 SG CYS A 22 -0.614 -1.427 3.105 1.00 0.46 S ATOM 0 H CYS A 22 -3.289 1.548 1.513 1.00 0.31 H new ATOM 0 HA CYS A 22 -2.494 0.371 4.113 1.00 0.30 H new ATOM 0 HB2 CYS A 22 -2.467 -0.761 1.752 1.00 0.35 H new ATOM 0 HB3 CYS A 22 -1.065 0.249 1.463 1.00 0.35 H new ATOM 299 N GLY A 23 -1.524 2.813 4.429 1.00 0.86 N ATOM 300 CA GLY A 23 -0.744 4.022 4.693 1.00 1.37 C ATOM 301 C GLY A 23 0.661 3.773 5.264 1.00 1.06 C ATOM 302 O GLY A 23 1.126 2.642 5.388 1.00 0.78 O ATOM 0 H GLY A 23 -2.312 2.689 5.064 1.00 0.86 H new ATOM 0 HA2 GLY A 23 -0.649 4.585 3.765 1.00 1.37 H new ATOM 0 HA3 GLY A 23 -1.298 4.649 5.391 1.00 1.37 H new ATOM 306 N GLN A 24 1.355 4.858 5.629 1.00 1.14 N ATOM 307 CA GLN A 24 2.566 4.782 6.435 1.00 0.77 C ATOM 308 C GLN A 24 2.351 3.920 7.686 1.00 0.48 C ATOM 309 O GLN A 24 1.263 3.907 8.256 1.00 0.80 O ATOM 310 CB GLN A 24 3.087 6.178 6.795 1.00 0.94 C ATOM 311 CG GLN A 24 1.972 7.083 7.343 1.00 1.64 C ATOM 312 CD GLN A 24 2.474 8.125 8.341 1.00 2.34 C ATOM 313 OE1 GLN A 24 3.459 7.919 9.041 1.00 2.98 O ATOM 314 NE2 GLN A 24 1.784 9.257 8.436 1.00 3.45 N ATOM 0 H GLN A 24 1.088 5.808 5.371 1.00 1.14 H new ATOM 0 HA GLN A 24 3.333 4.295 5.832 1.00 0.77 H new ATOM 0 HB2 GLN A 24 3.880 6.089 7.538 1.00 0.94 H new ATOM 0 HB3 GLN A 24 3.528 6.640 5.912 1.00 0.94 H new ATOM 0 HG2 GLN A 24 1.485 7.592 6.511 1.00 1.64 H new ATOM 0 HG3 GLN A 24 1.215 6.464 7.825 1.00 1.64 H new ATOM 0 HE21 GLN A 24 0.967 9.408 7.844 1.00 3.45 H new ATOM 0 HE22 GLN A 24 2.071 9.975 9.101 1.00 3.45 H new ATOM 323 N GLY A 25 3.388 3.173 8.074 1.00 0.37 N ATOM 324 CA GLY A 25 3.295 2.111 9.065 1.00 0.70 C ATOM 325 C GLY A 25 2.849 0.786 8.435 1.00 0.75 C ATOM 326 O GLY A 25 2.896 -0.251 9.097 1.00 1.07 O ATOM 0 H GLY A 25 4.329 3.295 7.699 1.00 0.37 H new ATOM 0 HA2 GLY A 25 4.263 1.977 9.547 1.00 0.70 H new ATOM 0 HA3 GLY A 25 2.589 2.400 9.843 1.00 0.70 H new ATOM 330 N ASN A 26 2.451 0.800 7.157 1.00 0.54 N ATOM 331 CA ASN A 26 1.978 -0.356 6.413 1.00 0.55 C ATOM 332 C ASN A 26 2.688 -0.413 5.050 1.00 0.36 C ATOM 333 O ASN A 26 3.292 0.574 4.609 1.00 0.40 O ATOM 334 CB ASN A 26 0.446 -0.313 6.240 1.00 0.66 C ATOM 335 CG ASN A 26 -0.361 0.026 7.496 1.00 0.89 C ATOM 336 OD1 ASN A 26 -0.214 1.086 8.095 1.00 1.69 O ATOM 337 ND2 ASN A 26 -1.268 -0.860 7.899 1.00 1.22 N ATOM 0 H ASN A 26 2.453 1.653 6.598 1.00 0.54 H new ATOM 0 HA ASN A 26 2.215 -1.260 6.973 1.00 0.55 H new ATOM 0 HB2 ASN A 26 0.208 0.421 5.470 1.00 0.66 H new ATOM 0 HB3 ASN A 26 0.114 -1.283 5.870 1.00 0.66 H new ATOM 0 HD21 ASN A 26 -1.849 -0.661 8.713 1.00 1.22 H new ATOM 0 HD22 ASN A 26 -1.382 -1.739 7.394 1.00 1.22 H new ATOM 344 N LYS A 27 2.630 -1.591 4.415 1.00 0.39 N ATOM 345 CA LYS A 27 3.293 -1.967 3.171 1.00 0.52 C ATOM 346 C LYS A 27 2.311 -2.763 2.322 1.00 0.32 C ATOM 347 O LYS A 27 1.653 -3.656 2.836 1.00 0.40 O ATOM 348 CB LYS A 27 4.513 -2.862 3.473 1.00 1.18 C ATOM 349 CG LYS A 27 5.799 -2.093 3.212 1.00 1.18 C ATOM 350 CD LYS A 27 7.094 -2.610 3.870 1.00 1.62 C ATOM 351 CE LYS A 27 7.138 -4.120 4.155 1.00 1.10 C ATOM 352 NZ LYS A 27 6.669 -4.488 5.503 1.00 2.61 N ATOM 0 H LYS A 27 2.075 -2.360 4.790 1.00 0.39 H new ATOM 0 HA LYS A 27 3.621 -1.068 2.649 1.00 0.52 H new ATOM 0 HB2 LYS A 27 4.483 -3.195 4.511 1.00 1.18 H new ATOM 0 HB3 LYS A 27 4.481 -3.756 2.851 1.00 1.18 H new ATOM 0 HG2 LYS A 27 5.959 -2.065 2.134 1.00 1.18 H new ATOM 0 HG3 LYS A 27 5.646 -1.064 3.538 1.00 1.18 H new ATOM 0 HD2 LYS A 27 7.935 -2.356 3.224 1.00 1.62 H new ATOM 0 HD3 LYS A 27 7.241 -2.077 4.809 1.00 1.62 H new ATOM 0 HE2 LYS A 27 6.527 -4.637 3.415 1.00 1.10 H new ATOM 0 HE3 LYS A 27 8.161 -4.474 4.028 1.00 1.10 H new ATOM 0 HZ1 LYS A 27 6.373 -5.485 5.507 1.00 2.61 H new ATOM 0 HZ2 LYS A 27 7.440 -4.353 6.188 1.00 2.61 H new ATOM 0 HZ3 LYS A 27 5.863 -3.886 5.766 1.00 2.61 H new ATOM 366 N CYS A 28 2.230 -2.478 1.028 1.00 0.38 N ATOM 367 CA CYS A 28 1.396 -3.190 0.079 1.00 0.32 C ATOM 368 C CYS A 28 2.223 -4.272 -0.594 1.00 0.42 C ATOM 369 O CYS A 28 3.392 -4.047 -0.868 1.00 0.94 O ATOM 370 CB CYS A 28 0.892 -2.221 -0.990 1.00 0.67 C ATOM 371 SG CYS A 28 -0.173 -3.015 -2.218 1.00 0.90 S ATOM 0 H CYS A 28 2.762 -1.720 0.601 1.00 0.38 H new ATOM 0 HA CYS A 28 0.549 -3.633 0.603 1.00 0.32 H new ATOM 0 HB2 CYS A 28 0.342 -1.412 -0.509 1.00 0.67 H new ATOM 0 HB3 CYS A 28 1.746 -1.770 -1.495 1.00 0.67 H new ATOM 376 N ILE A 29 1.640 -5.430 -0.869 1.00 0.29 N ATOM 377 CA ILE A 29 2.214 -6.517 -1.642 1.00 0.44 C ATOM 378 C ILE A 29 1.220 -6.791 -2.778 1.00 0.42 C ATOM 379 O ILE A 29 0.076 -7.158 -2.507 1.00 0.49 O ATOM 380 CB ILE A 29 2.408 -7.727 -0.703 1.00 0.74 C ATOM 381 CG1 ILE A 29 3.281 -7.395 0.528 1.00 1.00 C ATOM 382 CG2 ILE A 29 2.926 -8.982 -1.416 1.00 0.94 C ATOM 383 CD1 ILE A 29 4.747 -7.053 0.217 1.00 1.19 C ATOM 0 H ILE A 29 0.700 -5.646 -0.539 1.00 0.29 H new ATOM 0 HA ILE A 29 3.191 -6.289 -2.068 1.00 0.44 H new ATOM 0 HB ILE A 29 1.405 -7.960 -0.346 1.00 0.74 H new ATOM 0 HG12 ILE A 29 2.832 -6.553 1.055 1.00 1.00 H new ATOM 0 HG13 ILE A 29 3.260 -8.246 1.209 1.00 1.00 H new ATOM 0 HG21 ILE A 29 3.038 -9.791 -0.694 1.00 0.94 H new ATOM 0 HG22 ILE A 29 2.217 -9.281 -2.188 1.00 0.94 H new ATOM 0 HG23 ILE A 29 3.892 -8.768 -1.874 1.00 0.94 H new ATOM 0 HD11 ILE A 29 5.275 -6.836 1.146 1.00 1.19 H new ATOM 0 HD12 ILE A 29 5.221 -7.900 -0.280 1.00 1.19 H new ATOM 0 HD13 ILE A 29 4.787 -6.181 -0.436 1.00 1.19 H new ATOM 395 N LEU A 30 1.633 -6.596 -4.037 1.00 0.47 N ATOM 396 CA LEU A 30 0.822 -6.841 -5.228 1.00 0.47 C ATOM 397 C LEU A 30 0.737 -8.348 -5.498 1.00 0.66 C ATOM 398 O LEU A 30 1.188 -8.851 -6.524 1.00 1.46 O ATOM 399 CB LEU A 30 1.418 -6.048 -6.417 1.00 0.52 C ATOM 400 CG LEU A 30 0.517 -4.952 -7.005 1.00 0.78 C ATOM 401 CD1 LEU A 30 -0.755 -5.530 -7.638 1.00 2.58 C ATOM 402 CD2 LEU A 30 0.181 -3.870 -5.972 1.00 1.73 C ATOM 0 H LEU A 30 2.568 -6.253 -4.257 1.00 0.47 H new ATOM 0 HA LEU A 30 -0.199 -6.491 -5.079 1.00 0.47 H new ATOM 0 HB2 LEU A 30 2.352 -5.589 -6.092 1.00 0.52 H new ATOM 0 HB3 LEU A 30 1.668 -6.752 -7.211 1.00 0.52 H new ATOM 0 HG LEU A 30 1.088 -4.476 -7.802 1.00 0.78 H new ATOM 0 HD11 LEU A 30 -1.362 -4.719 -8.041 1.00 2.58 H new ATOM 0 HD12 LEU A 30 -0.483 -6.214 -8.442 1.00 2.58 H new ATOM 0 HD13 LEU A 30 -1.325 -6.069 -6.881 1.00 2.58 H new ATOM 0 HD21 LEU A 30 -0.458 -3.115 -6.430 1.00 1.73 H new ATOM 0 HD22 LEU A 30 -0.340 -4.322 -5.128 1.00 1.73 H new ATOM 0 HD23 LEU A 30 1.101 -3.402 -5.622 1.00 1.73 H new ATOM 488 N ASN A 37 -3.733 -8.735 -3.901 1.00 0.60 N ATOM 489 CA ASN A 37 -3.139 -7.670 -3.106 1.00 0.47 C ATOM 490 C ASN A 37 -3.192 -7.995 -1.610 1.00 0.45 C ATOM 491 O ASN A 37 -4.163 -8.595 -1.156 1.00 0.66 O ATOM 492 CB ASN A 37 -3.870 -6.351 -3.366 1.00 0.51 C ATOM 493 CG ASN A 37 -3.806 -5.908 -4.826 1.00 1.06 C ATOM 494 OD1 ASN A 37 -3.482 -4.642 -5.067 1.00 2.08 O flip ATOM 495 ND2 ASN A 37 -4.052 -6.704 -5.732 1.00 1.00 N flip ATOM 0 HA ASN A 37 -2.094 -7.577 -3.402 1.00 0.47 H new ATOM 0 HB2 ASN A 37 -4.914 -6.457 -3.070 1.00 0.51 H new ATOM 0 HB3 ASN A 37 -3.438 -5.573 -2.737 1.00 0.51 H new ATOM 0 HD21 ASN A 37 -4.297 -7.669 -5.510 1.00 1.00 H new ATOM 0 HD22 ASN A 37 -4.010 -6.399 -6.704 1.00 1.00 H new ATOM 502 N GLN A 38 -2.161 -7.616 -0.845 1.00 0.33 N ATOM 503 CA GLN A 38 -2.111 -7.815 0.602 1.00 0.32 C ATOM 504 C GLN A 38 -1.444 -6.601 1.255 1.00 0.30 C ATOM 505 O GLN A 38 -0.348 -6.226 0.844 1.00 0.40 O ATOM 506 CB GLN A 38 -1.340 -9.101 0.952 1.00 0.38 C ATOM 507 CG GLN A 38 -1.662 -10.273 0.015 1.00 1.50 C ATOM 508 CD GLN A 38 -1.249 -11.621 0.588 1.00 2.03 C ATOM 509 OE1 GLN A 38 -0.117 -12.055 0.419 1.00 2.11 O ATOM 510 NE2 GLN A 38 -2.174 -12.298 1.266 1.00 3.29 N ATOM 0 H GLN A 38 -1.331 -7.158 -1.221 1.00 0.33 H new ATOM 0 HA GLN A 38 -3.128 -7.921 0.981 1.00 0.32 H new ATOM 0 HB2 GLN A 38 -0.270 -8.897 0.914 1.00 0.38 H new ATOM 0 HB3 GLN A 38 -1.573 -9.389 1.977 1.00 0.38 H new ATOM 0 HG2 GLN A 38 -2.732 -10.284 -0.190 1.00 1.50 H new ATOM 0 HG3 GLN A 38 -1.156 -10.119 -0.938 1.00 1.50 H new ATOM 0 HE21 GLN A 38 -3.107 -11.905 1.387 1.00 3.29 H new ATOM 0 HE22 GLN A 38 -1.949 -13.210 1.664 1.00 3.29 H new ATOM 519 N CYS A 39 -2.078 -5.982 2.258 1.00 0.34 N ATOM 520 CA CYS A 39 -1.488 -4.882 3.021 1.00 0.32 C ATOM 521 C CYS A 39 -0.860 -5.430 4.310 1.00 0.30 C ATOM 522 O CYS A 39 -1.592 -5.795 5.228 1.00 0.42 O ATOM 523 CB CYS A 39 -2.559 -3.840 3.360 1.00 0.43 C ATOM 524 SG CYS A 39 -1.934 -2.458 4.349 1.00 0.36 S ATOM 0 H CYS A 39 -3.019 -6.233 2.562 1.00 0.34 H new ATOM 0 HA CYS A 39 -0.715 -4.404 2.419 1.00 0.32 H new ATOM 0 HB2 CYS A 39 -2.983 -3.451 2.434 1.00 0.43 H new ATOM 0 HB3 CYS A 39 -3.370 -4.327 3.902 1.00 0.43 H new ATOM 529 N VAL A 40 0.473 -5.519 4.382 1.00 0.27 N ATOM 530 CA VAL A 40 1.206 -5.971 5.561 1.00 0.29 C ATOM 531 C VAL A 40 1.659 -4.756 6.382 1.00 0.38 C ATOM 532 O VAL A 40 1.499 -3.615 5.952 1.00 0.74 O ATOM 533 CB VAL A 40 2.395 -6.866 5.143 1.00 0.49 C ATOM 534 CG1 VAL A 40 1.977 -7.952 4.143 1.00 0.71 C ATOM 535 CG2 VAL A 40 3.564 -6.081 4.530 1.00 0.67 C ATOM 0 H VAL A 40 1.082 -5.272 3.602 1.00 0.27 H new ATOM 0 HA VAL A 40 0.554 -6.577 6.191 1.00 0.29 H new ATOM 0 HB VAL A 40 2.730 -7.322 6.075 1.00 0.49 H new ATOM 0 HG11 VAL A 40 2.845 -8.556 3.878 1.00 0.71 H new ATOM 0 HG12 VAL A 40 1.216 -8.588 4.594 1.00 0.71 H new ATOM 0 HG13 VAL A 40 1.573 -7.484 3.245 1.00 0.71 H new ATOM 0 HG21 VAL A 40 4.363 -6.771 4.260 1.00 0.67 H new ATOM 0 HG22 VAL A 40 3.222 -5.555 3.639 1.00 0.67 H new ATOM 0 HG23 VAL A 40 3.938 -5.359 5.256 1.00 0.67 H new ATOM 545 N THR A 41 2.253 -4.985 7.554 1.00 0.36 N ATOM 546 CA THR A 41 2.748 -3.933 8.432 1.00 0.42 C ATOM 547 C THR A 41 4.148 -3.463 8.005 1.00 0.63 C ATOM 548 O THR A 41 4.808 -4.131 7.208 1.00 0.86 O ATOM 549 CB THR A 41 2.732 -4.473 9.874 1.00 0.52 C ATOM 550 OG1 THR A 41 1.963 -5.663 9.958 1.00 2.31 O ATOM 551 CG2 THR A 41 2.098 -3.444 10.808 1.00 2.12 C ATOM 0 H THR A 41 2.404 -5.924 7.923 1.00 0.36 H new ATOM 0 HA THR A 41 2.106 -3.054 8.368 1.00 0.42 H new ATOM 0 HB THR A 41 3.763 -4.676 10.164 1.00 0.52 H new ATOM 0 HG1 THR A 41 1.967 -5.991 10.882 1.00 2.31 H new ATOM 0 HG21 THR A 41 2.090 -3.833 11.826 1.00 2.12 H new ATOM 0 HG22 THR A 41 2.675 -2.520 10.777 1.00 2.12 H new ATOM 0 HG23 THR A 41 1.075 -3.244 10.488 1.00 2.12 H new ATOM 559 N GLY A 42 4.627 -2.330 8.534 1.00 0.80 N ATOM 560 CA GLY A 42 5.935 -1.772 8.196 1.00 1.11 C ATOM 561 C GLY A 42 5.786 -0.738 7.087 1.00 1.25 C ATOM 562 O GLY A 42 5.295 -1.091 6.024 1.00 2.33 O ATOM 0 H GLY A 42 4.110 -1.773 9.214 1.00 0.80 H new ATOM 0 HA2 GLY A 42 6.382 -1.312 9.077 1.00 1.11 H new ATOM 0 HA3 GLY A 42 6.608 -2.567 7.876 1.00 1.11 H new ATOM 566 N GLU A 43 6.206 0.510 7.321 1.00 1.39 N ATOM 567 CA GLU A 43 6.153 1.599 6.351 1.00 1.37 C ATOM 568 C GLU A 43 6.784 1.220 4.997 1.00 1.07 C ATOM 569 O GLU A 43 7.938 0.800 4.938 1.00 1.41 O ATOM 570 CB GLU A 43 6.800 2.844 6.984 1.00 1.98 C ATOM 571 CG GLU A 43 8.284 2.650 7.349 1.00 1.36 C ATOM 572 CD GLU A 43 8.722 3.543 8.503 1.00 2.01 C ATOM 573 OE1 GLU A 43 8.010 3.516 9.530 1.00 3.21 O ATOM 574 OE2 GLU A 43 9.762 4.214 8.344 1.00 2.88 O ATOM 0 H GLU A 43 6.603 0.794 8.217 1.00 1.39 H new ATOM 0 HA GLU A 43 5.112 1.819 6.114 1.00 1.37 H new ATOM 0 HB2 GLU A 43 6.711 3.681 6.291 1.00 1.98 H new ATOM 0 HB3 GLU A 43 6.246 3.114 7.883 1.00 1.98 H new ATOM 0 HG2 GLU A 43 8.456 1.607 7.615 1.00 1.36 H new ATOM 0 HG3 GLU A 43 8.901 2.862 6.475 1.00 1.36 H new ATOM 581 N GLY A 44 6.012 1.335 3.911 1.00 1.04 N ATOM 582 CA GLY A 44 6.475 1.136 2.540 1.00 0.81 C ATOM 583 C GLY A 44 6.821 2.447 1.832 1.00 0.68 C ATOM 584 O GLY A 44 6.904 3.506 2.453 1.00 0.63 O ATOM 0 H GLY A 44 5.022 1.576 3.967 1.00 1.04 H new ATOM 0 HA2 GLY A 44 7.354 0.491 2.549 1.00 0.81 H new ATOM 0 HA3 GLY A 44 5.703 0.616 1.973 1.00 0.81 H new ATOM 588 N THR A 45 7.012 2.363 0.510 1.00 0.78 N ATOM 589 CA THR A 45 7.298 3.509 -0.357 1.00 0.81 C ATOM 590 C THR A 45 5.989 4.191 -0.793 1.00 0.65 C ATOM 591 O THR A 45 5.146 3.515 -1.376 1.00 0.75 O ATOM 592 CB THR A 45 8.077 2.987 -1.578 1.00 1.12 C ATOM 593 OG1 THR A 45 9.295 2.429 -1.129 1.00 1.98 O ATOM 594 CG2 THR A 45 8.396 4.072 -2.612 1.00 1.27 C ATOM 0 H THR A 45 6.971 1.478 0.004 1.00 0.78 H new ATOM 0 HA THR A 45 7.890 4.253 0.175 1.00 0.81 H new ATOM 0 HB THR A 45 7.441 2.251 -2.070 1.00 1.12 H new ATOM 0 HG1 THR A 45 9.802 2.090 -1.896 1.00 1.98 H new ATOM 0 HG21 THR A 45 8.946 3.632 -3.444 1.00 1.27 H new ATOM 0 HG22 THR A 45 7.467 4.507 -2.981 1.00 1.27 H new ATOM 0 HG23 THR A 45 9.002 4.850 -2.148 1.00 1.27 H new ATOM 602 N PRO A 46 5.782 5.499 -0.565 1.00 0.57 N ATOM 603 CA PRO A 46 4.552 6.152 -0.988 1.00 0.53 C ATOM 604 C PRO A 46 4.532 6.380 -2.500 1.00 0.50 C ATOM 605 O PRO A 46 5.533 6.833 -3.053 1.00 0.70 O ATOM 606 CB PRO A 46 4.464 7.456 -0.197 1.00 0.67 C ATOM 607 CG PRO A 46 5.896 7.741 0.259 1.00 0.83 C ATOM 608 CD PRO A 46 6.600 6.381 0.249 1.00 0.71 C ATOM 0 HA PRO A 46 3.681 5.529 -0.785 1.00 0.53 H new ATOM 0 HB2 PRO A 46 4.078 8.267 -0.815 1.00 0.67 H new ATOM 0 HB3 PRO A 46 3.791 7.356 0.655 1.00 0.67 H new ATOM 0 HG2 PRO A 46 6.390 8.445 -0.411 1.00 0.83 H new ATOM 0 HG3 PRO A 46 5.911 8.185 1.254 1.00 0.83 H new ATOM 0 HD2 PRO A 46 7.605 6.468 -0.163 1.00 0.71 H new ATOM 0 HD3 PRO A 46 6.703 5.990 1.261 1.00 0.71 H new ATOM 616 N LYS A 47 3.407 6.080 -3.168 1.00 0.52 N ATOM 617 CA LYS A 47 3.245 6.282 -4.607 1.00 0.58 C ATOM 618 C LYS A 47 3.728 7.675 -5.045 1.00 0.62 C ATOM 619 O LYS A 47 3.084 8.669 -4.710 1.00 0.76 O ATOM 620 CB LYS A 47 1.791 6.020 -5.055 1.00 0.81 C ATOM 621 CG LYS A 47 1.668 6.199 -6.580 1.00 1.34 C ATOM 622 CD LYS A 47 0.604 5.288 -7.212 1.00 1.03 C ATOM 623 CE LYS A 47 0.623 5.418 -8.744 1.00 1.54 C ATOM 624 NZ LYS A 47 0.028 6.683 -9.219 1.00 2.63 N ATOM 0 H LYS A 47 2.581 5.688 -2.716 1.00 0.52 H new ATOM 0 HA LYS A 47 3.878 5.550 -5.108 1.00 0.58 H new ATOM 0 HB2 LYS A 47 1.492 5.010 -4.774 1.00 0.81 H new ATOM 0 HB3 LYS A 47 1.115 6.706 -4.545 1.00 0.81 H new ATOM 0 HG2 LYS A 47 1.424 7.238 -6.799 1.00 1.34 H new ATOM 0 HG3 LYS A 47 2.634 5.994 -7.043 1.00 1.34 H new ATOM 0 HD2 LYS A 47 0.788 4.252 -6.927 1.00 1.03 H new ATOM 0 HD3 LYS A 47 -0.382 5.553 -6.831 1.00 1.03 H new ATOM 0 HE2 LYS A 47 1.652 5.351 -9.097 1.00 1.54 H new ATOM 0 HE3 LYS A 47 0.081 4.580 -9.182 1.00 1.54 H new ATOM 0 HZ1 LYS A 47 0.068 6.717 -10.258 1.00 2.63 H new ATOM 0 HZ2 LYS A 47 -0.963 6.739 -8.908 1.00 2.63 H new ATOM 0 HZ3 LYS A 47 0.560 7.486 -8.826 1.00 2.63 H new