USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 459 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 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.108) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0331) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -150:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0.926 K(o=0.93,f=-0.7) USER MOD Single : A 35 TYR OH : rot 180:sc= -0.314 USER MOD Single : A 36 SER OG : rot -81:sc= 1.14 USER MOD Single : A 41 ASN : amide:sc= -1.65 K(o=-1.7,f=-7.7!) USER MOD Single : A 43 ASN : amide:sc= 2.9 K(o=2.9,f=-7.8!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.748 USER MOD Single : A 54 THR OG1 : rot 85:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.583 -8.264 6.466 1.00 0.62 N ATOM 12 CA ALA A 2 6.208 -9.321 5.538 1.00 0.62 C ATOM 13 C ALA A 2 6.897 -9.024 4.206 1.00 0.58 C ATOM 14 O ALA A 2 7.196 -7.862 3.938 1.00 0.74 O ATOM 15 CB ALA A 2 4.685 -9.331 5.376 1.00 0.83 C ATOM 0 HA ALA A 2 6.515 -10.301 5.902 1.00 0.62 H new ATOM 0 HB1 ALA A 2 4.398 -10.121 4.682 1.00 0.83 H new ATOM 0 HB2 ALA A 2 4.217 -9.511 6.344 1.00 0.83 H new ATOM 0 HB3 ALA A 2 4.354 -8.368 4.987 1.00 0.83 H new ATOM 21 N LYS A 3 7.162 -10.046 3.381 1.00 0.61 N ATOM 22 CA LYS A 3 7.939 -9.888 2.148 1.00 0.60 C ATOM 23 C LYS A 3 7.338 -8.780 1.292 1.00 0.50 C ATOM 24 O LYS A 3 8.031 -7.865 0.848 1.00 0.50 O ATOM 25 CB LYS A 3 7.976 -11.203 1.347 1.00 0.81 C ATOM 26 CG LYS A 3 9.364 -11.856 1.239 1.00 0.71 C ATOM 27 CD LYS A 3 9.790 -12.631 2.500 1.00 1.63 C ATOM 28 CE LYS A 3 10.409 -11.786 3.627 1.00 3.07 C ATOM 29 NZ LYS A 3 11.681 -11.148 3.226 1.00 4.18 N ATOM 0 H LYS A 3 6.845 -11.001 3.550 1.00 0.61 H new ATOM 0 HA LYS A 3 8.960 -9.622 2.421 1.00 0.60 H new ATOM 0 HB2 LYS A 3 7.291 -11.913 1.811 1.00 0.81 H new ATOM 0 HB3 LYS A 3 7.602 -11.010 0.342 1.00 0.81 H new ATOM 0 HG2 LYS A 3 9.369 -12.536 0.387 1.00 0.71 H new ATOM 0 HG3 LYS A 3 10.104 -11.082 1.033 1.00 0.71 H new ATOM 0 HD2 LYS A 3 8.917 -13.149 2.897 1.00 1.63 H new ATOM 0 HD3 LYS A 3 10.509 -13.396 2.208 1.00 1.63 H new ATOM 0 HE2 LYS A 3 9.700 -11.015 3.930 1.00 3.07 H new ATOM 0 HE3 LYS A 3 10.583 -12.419 4.497 1.00 3.07 H new ATOM 0 HZ1 LYS A 3 12.157 -10.763 4.067 1.00 4.18 H new ATOM 0 HZ2 LYS A 3 12.296 -11.854 2.773 1.00 4.18 H new ATOM 0 HZ3 LYS A 3 11.486 -10.377 2.555 1.00 4.18 H new ATOM 43 N TYR A 4 6.024 -8.872 1.090 1.00 0.45 N ATOM 44 CA TYR A 4 5.300 -7.948 0.247 1.00 0.42 C ATOM 45 C TYR A 4 5.462 -6.500 0.687 1.00 0.36 C ATOM 46 O TYR A 4 5.265 -5.599 -0.120 1.00 0.39 O ATOM 47 CB TYR A 4 3.826 -8.335 0.204 1.00 0.40 C ATOM 48 CG TYR A 4 3.087 -8.276 1.529 1.00 0.36 C ATOM 49 CD1 TYR A 4 2.605 -7.041 1.999 1.00 0.51 C ATOM 50 CD2 TYR A 4 2.740 -9.461 2.204 1.00 0.42 C ATOM 51 CE1 TYR A 4 1.743 -6.992 3.105 1.00 0.70 C ATOM 52 CE2 TYR A 4 1.892 -9.408 3.323 1.00 0.49 C ATOM 53 CZ TYR A 4 1.362 -8.179 3.750 1.00 0.63 C ATOM 54 OH TYR A 4 0.478 -8.143 4.784 1.00 0.87 O ATOM 0 H TYR A 4 5.439 -9.594 1.511 1.00 0.45 H new ATOM 0 HA TYR A 4 5.726 -8.017 -0.754 1.00 0.42 H new ATOM 0 HB2 TYR A 4 3.318 -7.679 -0.503 1.00 0.40 H new ATOM 0 HB3 TYR A 4 3.748 -9.349 -0.189 1.00 0.40 H new ATOM 0 HD1 TYR A 4 2.900 -6.126 1.506 1.00 0.51 H new ATOM 0 HD2 TYR A 4 3.125 -10.410 1.862 1.00 0.42 H new ATOM 0 HE1 TYR A 4 1.373 -6.041 3.460 1.00 0.70 H new ATOM 0 HE2 TYR A 4 1.647 -10.315 3.856 1.00 0.49 H new ATOM 0 HH TYR A 4 0.324 -9.053 5.114 1.00 0.87 H new ATOM 64 N CYS A 5 5.824 -6.257 1.948 1.00 0.33 N ATOM 65 CA CYS A 5 5.994 -4.902 2.445 1.00 0.36 C ATOM 66 C CYS A 5 7.081 -4.151 1.670 1.00 0.31 C ATOM 67 O CYS A 5 7.098 -2.925 1.654 1.00 0.32 O ATOM 68 CB CYS A 5 6.242 -4.917 3.957 1.00 0.43 C ATOM 69 SG CYS A 5 5.474 -3.506 4.772 1.00 1.04 S ATOM 0 H CYS A 5 6.004 -6.985 2.639 1.00 0.33 H new ATOM 0 HA CYS A 5 5.070 -4.349 2.275 1.00 0.36 H new ATOM 0 HB2 CYS A 5 5.849 -5.841 4.381 1.00 0.43 H new ATOM 0 HB3 CYS A 5 7.315 -4.909 4.150 1.00 0.43 H new ATOM 74 N LYS A 6 7.981 -4.890 1.006 1.00 0.32 N ATOM 75 CA LYS A 6 8.996 -4.351 0.121 1.00 0.31 C ATOM 76 C LYS A 6 8.444 -3.893 -1.236 1.00 0.31 C ATOM 77 O LYS A 6 9.128 -3.149 -1.942 1.00 0.36 O ATOM 78 CB LYS A 6 10.112 -5.393 0.005 1.00 0.32 C ATOM 79 CG LYS A 6 11.213 -4.933 -0.948 1.00 1.80 C ATOM 80 CD LYS A 6 12.526 -5.649 -0.623 1.00 2.18 C ATOM 81 CE LYS A 6 13.503 -5.623 -1.809 1.00 3.67 C ATOM 82 NZ LYS A 6 13.754 -4.257 -2.314 1.00 5.36 N ATOM 0 H LYS A 6 8.015 -5.907 1.079 1.00 0.32 H new ATOM 0 HA LYS A 6 9.399 -3.432 0.547 1.00 0.31 H new ATOM 0 HB2 LYS A 6 10.538 -5.582 0.990 1.00 0.32 H new ATOM 0 HB3 LYS A 6 9.695 -6.336 -0.348 1.00 0.32 H new ATOM 0 HG2 LYS A 6 10.923 -5.140 -1.978 1.00 1.80 H new ATOM 0 HG3 LYS A 6 11.348 -3.855 -0.866 1.00 1.80 H new ATOM 0 HD2 LYS A 6 12.992 -5.177 0.242 1.00 2.18 H new ATOM 0 HD3 LYS A 6 12.317 -6.683 -0.348 1.00 2.18 H new ATOM 0 HE2 LYS A 6 14.448 -6.073 -1.505 1.00 3.67 H new ATOM 0 HE3 LYS A 6 13.103 -6.236 -2.617 1.00 3.67 H new ATOM 0 HZ1 LYS A 6 14.494 -4.287 -3.044 1.00 5.36 H new ATOM 0 HZ2 LYS A 6 12.879 -3.872 -2.724 1.00 5.36 H new ATOM 0 HZ3 LYS A 6 14.065 -3.649 -1.530 1.00 5.36 H new ATOM 96 N LEU A 7 7.246 -4.327 -1.635 1.00 0.31 N ATOM 97 CA LEU A 7 6.664 -3.907 -2.900 1.00 0.32 C ATOM 98 C LEU A 7 6.431 -2.390 -2.862 1.00 0.29 C ATOM 99 O LEU A 7 6.007 -1.873 -1.830 1.00 0.27 O ATOM 100 CB LEU A 7 5.359 -4.669 -3.159 1.00 0.34 C ATOM 101 CG LEU A 7 5.603 -6.173 -3.386 1.00 0.41 C ATOM 102 CD1 LEU A 7 4.371 -7.033 -3.092 1.00 0.38 C ATOM 103 CD2 LEU A 7 5.961 -6.422 -4.850 1.00 0.59 C ATOM 0 H LEU A 7 6.665 -4.969 -1.096 1.00 0.31 H new ATOM 0 HA LEU A 7 7.345 -4.136 -3.720 1.00 0.32 H new ATOM 0 HB2 LEU A 7 4.687 -4.535 -2.312 1.00 0.34 H new ATOM 0 HB3 LEU A 7 4.860 -4.247 -4.031 1.00 0.34 H new ATOM 0 HG LEU A 7 6.406 -6.450 -2.704 1.00 0.41 H new ATOM 0 HD11 LEU A 7 4.608 -8.082 -3.271 1.00 0.38 H new ATOM 0 HD12 LEU A 7 4.075 -6.900 -2.051 1.00 0.38 H new ATOM 0 HD13 LEU A 7 3.552 -6.730 -3.744 1.00 0.38 H new ATOM 0 HD21 LEU A 7 6.133 -7.487 -5.006 1.00 0.59 H new ATOM 0 HD22 LEU A 7 5.141 -6.089 -5.487 1.00 0.59 H new ATOM 0 HD23 LEU A 7 6.865 -5.868 -5.103 1.00 0.59 H new ATOM 115 N PRO A 8 6.734 -1.664 -3.948 1.00 0.32 N ATOM 116 CA PRO A 8 6.729 -0.209 -3.956 1.00 0.32 C ATOM 117 C PRO A 8 5.300 0.347 -3.995 1.00 0.34 C ATOM 118 O PRO A 8 4.322 -0.402 -3.948 1.00 0.34 O ATOM 119 CB PRO A 8 7.525 0.165 -5.213 1.00 0.39 C ATOM 120 CG PRO A 8 7.206 -0.984 -6.170 1.00 0.46 C ATOM 121 CD PRO A 8 7.173 -2.188 -5.230 1.00 0.40 C ATOM 0 HA PRO A 8 7.169 0.214 -3.053 1.00 0.32 H new ATOM 0 HB2 PRO A 8 7.213 1.127 -5.618 1.00 0.39 H new ATOM 0 HB3 PRO A 8 8.593 0.237 -5.009 1.00 0.39 H new ATOM 0 HG2 PRO A 8 6.253 -0.838 -6.678 1.00 0.46 H new ATOM 0 HG3 PRO A 8 7.966 -1.092 -6.944 1.00 0.46 H new ATOM 0 HD2 PRO A 8 6.489 -2.954 -5.596 1.00 0.40 H new ATOM 0 HD3 PRO A 8 8.157 -2.651 -5.149 1.00 0.40 H new ATOM 129 N LEU A 9 5.189 1.675 -4.131 1.00 0.42 N ATOM 130 CA LEU A 9 3.929 2.326 -4.462 1.00 0.37 C ATOM 131 C LEU A 9 3.387 1.688 -5.732 1.00 0.41 C ATOM 132 O LEU A 9 4.069 1.666 -6.757 1.00 0.86 O ATOM 133 CB LEU A 9 4.129 3.834 -4.665 1.00 0.33 C ATOM 134 CG LEU A 9 2.840 4.563 -5.094 1.00 0.32 C ATOM 135 CD1 LEU A 9 1.645 4.295 -4.168 1.00 0.42 C ATOM 136 CD2 LEU A 9 3.109 6.070 -5.146 1.00 0.48 C ATOM 0 H LEU A 9 5.971 2.320 -4.014 1.00 0.42 H new ATOM 0 HA LEU A 9 3.221 2.197 -3.643 1.00 0.37 H new ATOM 0 HB2 LEU A 9 4.496 4.274 -3.738 1.00 0.33 H new ATOM 0 HB3 LEU A 9 4.898 3.994 -5.420 1.00 0.33 H new ATOM 0 HG LEU A 9 2.570 4.173 -6.075 1.00 0.32 H new ATOM 0 HD11 LEU A 9 0.774 4.840 -4.531 1.00 0.42 H new ATOM 0 HD12 LEU A 9 1.426 3.227 -4.156 1.00 0.42 H new ATOM 0 HD13 LEU A 9 1.886 4.627 -3.158 1.00 0.42 H new ATOM 0 HD21 LEU A 9 2.201 6.591 -5.449 1.00 0.48 H new ATOM 0 HD22 LEU A 9 3.416 6.419 -4.160 1.00 0.48 H new ATOM 0 HD23 LEU A 9 3.902 6.273 -5.866 1.00 0.48 H new ATOM 148 N ARG A 10 2.178 1.140 -5.647 1.00 0.49 N ATOM 149 CA ARG A 10 1.615 0.315 -6.690 1.00 0.43 C ATOM 150 C ARG A 10 0.152 0.685 -6.867 1.00 0.35 C ATOM 151 O ARG A 10 -0.748 -0.017 -6.414 1.00 0.35 O ATOM 152 CB ARG A 10 1.838 -1.144 -6.297 1.00 0.49 C ATOM 153 CG ARG A 10 1.586 -2.146 -7.429 1.00 0.56 C ATOM 154 CD ARG A 10 2.474 -1.902 -8.657 1.00 0.90 C ATOM 155 NE ARG A 10 2.415 -3.038 -9.591 1.00 1.39 N ATOM 156 CZ ARG A 10 3.076 -3.092 -10.760 1.00 1.91 C ATOM 157 NH1 ARG A 10 3.831 -2.056 -11.148 1.00 2.54 N ATOM 158 NH2 ARG A 10 2.981 -4.178 -11.536 1.00 2.75 N ATOM 0 H ARG A 10 1.563 1.262 -4.842 1.00 0.49 H new ATOM 0 HA ARG A 10 2.093 0.472 -7.657 1.00 0.43 H new ATOM 0 HB2 ARG A 10 2.863 -1.261 -5.945 1.00 0.49 H new ATOM 0 HB3 ARG A 10 1.184 -1.387 -5.460 1.00 0.49 H new ATOM 0 HG2 ARG A 10 1.759 -3.156 -7.058 1.00 0.56 H new ATOM 0 HG3 ARG A 10 0.539 -2.092 -7.728 1.00 0.56 H new ATOM 0 HD2 ARG A 10 2.154 -0.993 -9.166 1.00 0.90 H new ATOM 0 HD3 ARG A 10 3.504 -1.743 -8.338 1.00 0.90 H new ATOM 0 HE ARG A 10 1.835 -3.836 -9.334 1.00 1.39 H new ATOM 0 HH11 ARG A 10 3.904 -1.228 -10.557 1.00 2.54 H new ATOM 0 HH12 ARG A 10 4.333 -2.095 -12.035 1.00 2.54 H new ATOM 0 HH21 ARG A 10 2.406 -4.967 -11.241 1.00 2.75 H new ATOM 0 HH22 ARG A 10 3.484 -4.217 -12.423 1.00 2.75 H new ATOM 172 N ILE A 11 -0.065 1.817 -7.535 1.00 0.38 N ATOM 173 CA ILE A 11 -1.390 2.308 -7.871 1.00 0.34 C ATOM 174 C ILE A 11 -2.121 1.229 -8.676 1.00 0.26 C ATOM 175 O ILE A 11 -3.280 0.926 -8.401 1.00 0.26 O ATOM 176 CB ILE A 11 -1.284 3.674 -8.581 1.00 0.38 C ATOM 177 CG1 ILE A 11 -0.423 4.629 -7.725 1.00 0.54 C ATOM 178 CG2 ILE A 11 -2.689 4.256 -8.784 1.00 0.38 C ATOM 179 CD1 ILE A 11 -0.424 6.083 -8.202 1.00 1.67 C ATOM 0 H ILE A 11 0.688 2.423 -7.860 1.00 0.38 H new ATOM 0 HA ILE A 11 -1.986 2.494 -6.978 1.00 0.34 H new ATOM 0 HB ILE A 11 -0.812 3.550 -9.556 1.00 0.38 H new ATOM 0 HG12 ILE A 11 -0.781 4.597 -6.696 1.00 0.54 H new ATOM 0 HG13 ILE A 11 0.604 4.263 -7.717 1.00 0.54 H new ATOM 0 HG21 ILE A 11 -2.614 5.221 -9.285 1.00 0.38 H new ATOM 0 HG22 ILE A 11 -3.280 3.574 -9.395 1.00 0.38 H new ATOM 0 HG23 ILE A 11 -3.172 4.387 -7.816 1.00 0.38 H new ATOM 0 HD11 ILE A 11 0.205 6.682 -7.544 1.00 1.67 H new ATOM 0 HD12 ILE A 11 -0.036 6.132 -9.219 1.00 1.67 H new ATOM 0 HD13 ILE A 11 -1.442 6.471 -8.183 1.00 1.67 H new ATOM 191 N GLY A 12 -1.421 0.598 -9.620 1.00 0.32 N ATOM 192 CA GLY A 12 -1.939 -0.488 -10.439 1.00 0.42 C ATOM 193 C GLY A 12 -2.544 0.066 -11.732 1.00 0.50 C ATOM 194 O GLY A 12 -2.689 1.278 -11.876 1.00 0.61 O ATOM 0 H GLY A 12 -0.454 0.838 -9.838 1.00 0.32 H new ATOM 0 HA2 GLY A 12 -1.138 -1.189 -10.675 1.00 0.42 H new ATOM 0 HA3 GLY A 12 -2.695 -1.043 -9.884 1.00 0.42 H new ATOM 198 N PRO A 13 -2.835 -0.811 -12.703 1.00 0.74 N ATOM 199 CA PRO A 13 -3.079 -0.417 -14.083 1.00 0.95 C ATOM 200 C PRO A 13 -4.443 0.241 -14.327 1.00 0.68 C ATOM 201 O PRO A 13 -4.626 0.861 -15.373 1.00 0.90 O ATOM 202 CB PRO A 13 -2.916 -1.707 -14.898 1.00 1.39 C ATOM 203 CG PRO A 13 -3.258 -2.812 -13.900 1.00 1.41 C ATOM 204 CD PRO A 13 -2.705 -2.254 -12.592 1.00 1.01 C ATOM 0 HA PRO A 13 -2.376 0.362 -14.377 1.00 0.95 H new ATOM 0 HB2 PRO A 13 -3.585 -1.724 -15.759 1.00 1.39 H new ATOM 0 HB3 PRO A 13 -1.901 -1.813 -15.281 1.00 1.39 H new ATOM 0 HG2 PRO A 13 -4.332 -2.991 -13.844 1.00 1.41 H new ATOM 0 HG3 PRO A 13 -2.791 -3.760 -14.167 1.00 1.41 H new ATOM 0 HD2 PRO A 13 -3.262 -2.634 -11.736 1.00 1.01 H new ATOM 0 HD3 PRO A 13 -1.664 -2.545 -12.449 1.00 1.01 H new ATOM 212 N CYS A 14 -5.424 0.095 -13.427 1.00 0.61 N ATOM 213 CA CYS A 14 -6.768 0.592 -13.682 1.00 0.48 C ATOM 214 C CYS A 14 -6.818 2.112 -13.514 1.00 0.61 C ATOM 215 O CYS A 14 -5.879 2.729 -13.014 1.00 0.87 O ATOM 216 CB CYS A 14 -7.748 -0.137 -12.760 1.00 0.48 C ATOM 217 SG CYS A 14 -8.518 -1.598 -13.503 1.00 0.78 S ATOM 0 H CYS A 14 -5.306 -0.362 -12.523 1.00 0.61 H new ATOM 0 HA CYS A 14 -7.059 0.388 -14.713 1.00 0.48 H new ATOM 0 HB2 CYS A 14 -7.222 -0.438 -11.854 1.00 0.48 H new ATOM 0 HB3 CYS A 14 -8.531 0.558 -12.457 1.00 0.48 H new ATOM 222 N LYS A 15 -7.927 2.725 -13.934 1.00 0.71 N ATOM 223 CA LYS A 15 -8.045 4.179 -14.009 1.00 0.99 C ATOM 224 C LYS A 15 -8.782 4.799 -12.812 1.00 1.14 C ATOM 225 O LYS A 15 -8.953 6.016 -12.781 1.00 2.08 O ATOM 226 CB LYS A 15 -8.709 4.564 -15.346 1.00 1.15 C ATOM 227 CG LYS A 15 -7.908 5.635 -16.103 1.00 2.59 C ATOM 228 CD LYS A 15 -6.676 5.016 -16.791 1.00 3.71 C ATOM 229 CE LYS A 15 -5.904 6.034 -17.645 1.00 4.92 C ATOM 230 NZ LYS A 15 -5.094 6.965 -16.833 1.00 6.22 N ATOM 0 H LYS A 15 -8.766 2.226 -14.231 1.00 0.71 H new ATOM 0 HA LYS A 15 -7.038 4.594 -13.964 1.00 0.99 H new ATOM 0 HB2 LYS A 15 -8.806 3.676 -15.971 1.00 1.15 H new ATOM 0 HB3 LYS A 15 -9.717 4.933 -15.157 1.00 1.15 H new ATOM 0 HG2 LYS A 15 -8.545 6.112 -16.848 1.00 2.59 H new ATOM 0 HG3 LYS A 15 -7.590 6.414 -15.410 1.00 2.59 H new ATOM 0 HD2 LYS A 15 -6.010 4.603 -16.033 1.00 3.71 H new ATOM 0 HD3 LYS A 15 -6.995 4.186 -17.421 1.00 3.71 H new ATOM 0 HE2 LYS A 15 -5.252 5.501 -18.337 1.00 4.92 H new ATOM 0 HE3 LYS A 15 -6.610 6.605 -18.248 1.00 4.92 H new ATOM 0 HZ1 LYS A 15 -4.595 7.629 -17.460 1.00 6.22 H new ATOM 0 HZ2 LYS A 15 -5.716 7.496 -16.190 1.00 6.22 H new ATOM 0 HZ3 LYS A 15 -4.400 6.426 -16.276 1.00 6.22 H new ATOM 244 N ARG A 16 -9.247 3.990 -11.851 1.00 0.58 N ATOM 245 CA ARG A 16 -9.984 4.496 -10.696 1.00 0.60 C ATOM 246 C ARG A 16 -9.010 5.001 -9.627 1.00 0.56 C ATOM 247 O ARG A 16 -7.800 5.014 -9.840 1.00 0.67 O ATOM 248 CB ARG A 16 -10.948 3.425 -10.157 1.00 0.85 C ATOM 249 CG ARG A 16 -11.946 2.965 -11.234 1.00 1.13 C ATOM 250 CD ARG A 16 -11.837 1.464 -11.528 1.00 2.30 C ATOM 251 NE ARG A 16 -12.399 0.648 -10.434 1.00 2.53 N ATOM 252 CZ ARG A 16 -11.868 -0.490 -9.956 1.00 3.90 C ATOM 253 NH1 ARG A 16 -10.603 -0.797 -10.220 1.00 4.96 N ATOM 254 NH2 ARG A 16 -12.593 -1.334 -9.214 1.00 4.86 N ATOM 0 H ARG A 16 -9.122 2.978 -11.855 1.00 0.58 H new ATOM 0 HA ARG A 16 -10.596 5.345 -11.002 1.00 0.60 H new ATOM 0 HB2 ARG A 16 -10.377 2.568 -9.800 1.00 0.85 H new ATOM 0 HB3 ARG A 16 -11.493 3.823 -9.302 1.00 0.85 H new ATOM 0 HG2 ARG A 16 -12.960 3.196 -10.908 1.00 1.13 H new ATOM 0 HG3 ARG A 16 -11.770 3.526 -12.152 1.00 1.13 H new ATOM 0 HD2 ARG A 16 -12.361 1.237 -12.457 1.00 2.30 H new ATOM 0 HD3 ARG A 16 -10.791 1.198 -11.679 1.00 2.30 H new ATOM 0 HE ARG A 16 -13.264 0.976 -10.004 1.00 2.53 H new ATOM 0 HH11 ARG A 16 -10.033 -0.169 -10.786 1.00 4.96 H new ATOM 0 HH12 ARG A 16 -10.201 -1.661 -9.856 1.00 4.96 H new ATOM 0 HH21 ARG A 16 -13.567 -1.119 -9.002 1.00 4.86 H new ATOM 0 HH22 ARG A 16 -12.172 -2.193 -8.860 1.00 4.86 H new ATOM 268 N LYS A 17 -9.551 5.429 -8.485 1.00 0.58 N ATOM 269 CA LYS A 17 -8.805 5.954 -7.354 1.00 0.69 C ATOM 270 C LYS A 17 -9.590 5.586 -6.091 1.00 0.57 C ATOM 271 O LYS A 17 -10.755 5.967 -5.973 1.00 0.72 O ATOM 272 CB LYS A 17 -8.599 7.466 -7.549 1.00 1.08 C ATOM 273 CG LYS A 17 -9.907 8.274 -7.610 1.00 1.50 C ATOM 274 CD LYS A 17 -9.687 9.691 -8.157 1.00 2.09 C ATOM 275 CE LYS A 17 -9.491 9.686 -9.682 1.00 3.70 C ATOM 276 NZ LYS A 17 -9.374 11.053 -10.225 1.00 4.90 N ATOM 0 H LYS A 17 -10.558 5.417 -8.323 1.00 0.58 H new ATOM 0 HA LYS A 17 -7.806 5.527 -7.264 1.00 0.69 H new ATOM 0 HB2 LYS A 17 -7.987 7.847 -6.732 1.00 1.08 H new ATOM 0 HB3 LYS A 17 -8.040 7.630 -8.470 1.00 1.08 H new ATOM 0 HG2 LYS A 17 -10.626 7.751 -8.240 1.00 1.50 H new ATOM 0 HG3 LYS A 17 -10.342 8.335 -6.612 1.00 1.50 H new ATOM 0 HD2 LYS A 17 -10.542 10.317 -7.902 1.00 2.09 H new ATOM 0 HD3 LYS A 17 -8.814 10.134 -7.679 1.00 2.09 H new ATOM 0 HE2 LYS A 17 -8.595 9.118 -9.931 1.00 3.70 H new ATOM 0 HE3 LYS A 17 -10.332 9.178 -10.155 1.00 3.70 H new ATOM 0 HZ1 LYS A 17 -9.243 11.007 -11.256 1.00 4.90 H new ATOM 0 HZ2 LYS A 17 -10.240 11.587 -10.009 1.00 4.90 H new ATOM 0 HZ3 LYS A 17 -8.557 11.529 -9.793 1.00 4.90 H new ATOM 290 N ILE A 18 -9.011 4.750 -5.228 1.00 0.43 N ATOM 291 CA ILE A 18 -9.619 4.252 -4.003 1.00 0.35 C ATOM 292 C ILE A 18 -8.620 4.484 -2.861 1.00 0.28 C ATOM 293 O ILE A 18 -7.566 3.842 -2.867 1.00 0.26 O ATOM 294 CB ILE A 18 -9.942 2.751 -4.161 1.00 0.35 C ATOM 295 CG1 ILE A 18 -10.892 2.518 -5.351 1.00 0.47 C ATOM 296 CG2 ILE A 18 -10.555 2.204 -2.861 1.00 0.45 C ATOM 297 CD1 ILE A 18 -11.154 1.034 -5.616 1.00 0.51 C ATOM 0 H ILE A 18 -8.068 4.390 -5.373 1.00 0.43 H new ATOM 0 HA ILE A 18 -10.552 4.772 -3.786 1.00 0.35 H new ATOM 0 HB ILE A 18 -9.014 2.215 -4.363 1.00 0.35 H new ATOM 0 HG12 ILE A 18 -11.839 3.021 -5.158 1.00 0.47 H new ATOM 0 HG13 ILE A 18 -10.466 2.973 -6.245 1.00 0.47 H new ATOM 0 HG21 ILE A 18 -10.779 1.144 -2.982 1.00 0.45 H new ATOM 0 HG22 ILE A 18 -9.847 2.334 -2.042 1.00 0.45 H new ATOM 0 HG23 ILE A 18 -11.473 2.746 -2.636 1.00 0.45 H new ATOM 0 HD11 ILE A 18 -11.830 0.930 -6.465 1.00 0.51 H new ATOM 0 HD12 ILE A 18 -10.212 0.532 -5.838 1.00 0.51 H new ATOM 0 HD13 ILE A 18 -11.607 0.581 -4.734 1.00 0.51 H new ATOM 309 N PRO A 19 -8.916 5.339 -1.868 1.00 0.30 N ATOM 310 CA PRO A 19 -7.958 5.665 -0.826 1.00 0.29 C ATOM 311 C PRO A 19 -7.603 4.418 -0.008 1.00 0.24 C ATOM 312 O PRO A 19 -8.490 3.741 0.509 1.00 0.39 O ATOM 313 CB PRO A 19 -8.612 6.768 0.015 1.00 0.42 C ATOM 314 CG PRO A 19 -10.107 6.602 -0.254 1.00 0.50 C ATOM 315 CD PRO A 19 -10.146 6.092 -1.694 1.00 0.45 C ATOM 0 HA PRO A 19 -7.010 6.019 -1.231 1.00 0.29 H new ATOM 0 HB2 PRO A 19 -8.382 6.652 1.074 1.00 0.42 H new ATOM 0 HB3 PRO A 19 -8.261 7.757 -0.281 1.00 0.42 H new ATOM 0 HG2 PRO A 19 -10.565 5.894 0.437 1.00 0.50 H new ATOM 0 HG3 PRO A 19 -10.643 7.545 -0.146 1.00 0.50 H new ATOM 0 HD2 PRO A 19 -11.020 5.463 -1.865 1.00 0.45 H new ATOM 0 HD3 PRO A 19 -10.205 6.918 -2.402 1.00 0.45 H new ATOM 323 N SER A 20 -6.307 4.102 0.093 1.00 0.19 N ATOM 324 CA SER A 20 -5.769 3.038 0.936 1.00 0.18 C ATOM 325 C SER A 20 -4.464 3.528 1.564 1.00 0.16 C ATOM 326 O SER A 20 -4.018 4.638 1.281 1.00 0.15 O ATOM 327 CB SER A 20 -5.507 1.766 0.111 1.00 0.25 C ATOM 328 OG SER A 20 -6.617 1.416 -0.694 1.00 0.33 O ATOM 0 H SER A 20 -5.584 4.598 -0.428 1.00 0.19 H new ATOM 0 HA SER A 20 -6.493 2.792 1.713 1.00 0.18 H new ATOM 0 HB2 SER A 20 -4.634 1.919 -0.523 1.00 0.25 H new ATOM 0 HB3 SER A 20 -5.272 0.940 0.783 1.00 0.25 H new ATOM 0 HG SER A 20 -6.639 0.444 -0.815 1.00 0.33 H new ATOM 334 N PHE A 21 -3.831 2.678 2.373 1.00 0.20 N ATOM 335 CA PHE A 21 -2.488 2.878 2.900 1.00 0.17 C ATOM 336 C PHE A 21 -1.590 1.775 2.353 1.00 0.18 C ATOM 337 O PHE A 21 -2.054 0.648 2.193 1.00 0.20 O ATOM 338 CB PHE A 21 -2.504 2.865 4.435 1.00 0.19 C ATOM 339 CG PHE A 21 -3.277 4.018 5.044 1.00 0.19 C ATOM 340 CD1 PHE A 21 -4.678 3.954 5.146 1.00 0.23 C ATOM 341 CD2 PHE A 21 -2.596 5.165 5.491 1.00 0.22 C ATOM 342 CE1 PHE A 21 -5.389 5.004 5.751 1.00 0.34 C ATOM 343 CE2 PHE A 21 -3.311 6.233 6.060 1.00 0.28 C ATOM 344 CZ PHE A 21 -4.702 6.134 6.228 1.00 0.37 C ATOM 0 H PHE A 21 -4.255 1.805 2.687 1.00 0.20 H new ATOM 0 HA PHE A 21 -2.105 3.850 2.588 1.00 0.17 H new ATOM 0 HB2 PHE A 21 -2.939 1.926 4.777 1.00 0.19 H new ATOM 0 HB3 PHE A 21 -1.478 2.893 4.801 1.00 0.19 H new ATOM 0 HD1 PHE A 21 -5.208 3.097 4.759 1.00 0.23 H new ATOM 0 HD2 PHE A 21 -1.522 5.225 5.397 1.00 0.22 H new ATOM 0 HE1 PHE A 21 -6.463 4.943 5.850 1.00 0.34 H new ATOM 0 HE2 PHE A 21 -2.792 7.129 6.368 1.00 0.28 H new ATOM 0 HZ PHE A 21 -5.244 6.926 6.724 1.00 0.37 H new ATOM 354 N TYR A 22 -0.326 2.087 2.065 1.00 0.22 N ATOM 355 CA TYR A 22 0.695 1.126 1.691 1.00 0.25 C ATOM 356 C TYR A 22 1.936 1.425 2.521 1.00 0.20 C ATOM 357 O TYR A 22 2.043 2.508 3.101 1.00 0.21 O ATOM 358 CB TYR A 22 1.033 1.220 0.197 1.00 0.33 C ATOM 359 CG TYR A 22 1.927 2.369 -0.219 1.00 0.39 C ATOM 360 CD1 TYR A 22 1.486 3.697 -0.089 1.00 0.43 C ATOM 361 CD2 TYR A 22 3.200 2.100 -0.756 1.00 0.50 C ATOM 362 CE1 TYR A 22 2.319 4.755 -0.483 1.00 0.55 C ATOM 363 CE2 TYR A 22 4.019 3.159 -1.178 1.00 0.60 C ATOM 364 CZ TYR A 22 3.567 4.480 -1.063 1.00 0.61 C ATOM 365 OH TYR A 22 4.355 5.509 -1.488 1.00 0.73 O ATOM 0 H TYR A 22 0.019 3.047 2.088 1.00 0.22 H new ATOM 0 HA TYR A 22 0.331 0.116 1.878 1.00 0.25 H new ATOM 0 HB2 TYR A 22 1.511 0.288 -0.105 1.00 0.33 H new ATOM 0 HB3 TYR A 22 0.099 1.294 -0.361 1.00 0.33 H new ATOM 0 HD1 TYR A 22 0.506 3.903 0.314 1.00 0.43 H new ATOM 0 HD2 TYR A 22 3.546 1.081 -0.843 1.00 0.50 H new ATOM 0 HE1 TYR A 22 2.001 5.777 -0.340 1.00 0.55 H new ATOM 0 HE2 TYR A 22 4.996 2.956 -1.591 1.00 0.60 H new ATOM 0 HH TYR A 22 5.186 5.151 -1.864 1.00 0.73 H new ATOM 375 N TYR A 23 2.885 0.491 2.541 1.00 0.20 N ATOM 376 CA TYR A 23 4.179 0.713 3.150 1.00 0.20 C ATOM 377 C TYR A 23 5.161 1.170 2.073 1.00 0.26 C ATOM 378 O TYR A 23 5.510 0.392 1.188 1.00 0.36 O ATOM 379 CB TYR A 23 4.636 -0.567 3.836 1.00 0.24 C ATOM 380 CG TYR A 23 5.886 -0.391 4.668 1.00 0.31 C ATOM 381 CD1 TYR A 23 7.141 -0.581 4.060 1.00 0.42 C ATOM 382 CD2 TYR A 23 5.808 -0.259 6.065 1.00 0.43 C ATOM 383 CE1 TYR A 23 8.294 -0.698 4.851 1.00 0.58 C ATOM 384 CE2 TYR A 23 6.977 -0.255 6.841 1.00 0.60 C ATOM 385 CZ TYR A 23 8.218 -0.506 6.237 1.00 0.65 C ATOM 386 OH TYR A 23 9.360 -0.502 6.978 1.00 0.83 O ATOM 0 H TYR A 23 2.771 -0.437 2.134 1.00 0.20 H new ATOM 0 HA TYR A 23 4.124 1.494 3.909 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.833 -0.935 4.474 1.00 0.24 H new ATOM 0 HB3 TYR A 23 4.817 -1.331 3.080 1.00 0.24 H new ATOM 0 HD1 TYR A 23 7.217 -0.637 2.984 1.00 0.42 H new ATOM 0 HD2 TYR A 23 4.845 -0.160 6.543 1.00 0.43 H new ATOM 0 HE1 TYR A 23 9.242 -0.936 4.391 1.00 0.58 H new ATOM 0 HE2 TYR A 23 6.921 -0.059 7.902 1.00 0.60 H new ATOM 0 HH TYR A 23 9.137 -0.356 7.921 1.00 0.83 H new ATOM 396 N LYS A 24 5.626 2.417 2.128 1.00 0.29 N ATOM 397 CA LYS A 24 6.592 2.896 1.154 1.00 0.42 C ATOM 398 C LYS A 24 7.956 2.350 1.548 1.00 0.37 C ATOM 399 O LYS A 24 8.653 2.978 2.338 1.00 0.34 O ATOM 400 CB LYS A 24 6.551 4.428 1.112 1.00 0.55 C ATOM 401 CG LYS A 24 7.437 5.049 0.017 1.00 0.78 C ATOM 402 CD LYS A 24 7.295 6.576 0.070 1.00 1.56 C ATOM 403 CE LYS A 24 8.212 7.321 -0.910 1.00 1.55 C ATOM 404 NZ LYS A 24 8.036 8.787 -0.797 1.00 2.73 N ATOM 0 H LYS A 24 5.350 3.104 2.830 1.00 0.29 H new ATOM 0 HA LYS A 24 6.363 2.549 0.146 1.00 0.42 H new ATOM 0 HB2 LYS A 24 5.521 4.749 0.957 1.00 0.55 H new ATOM 0 HB3 LYS A 24 6.864 4.816 2.081 1.00 0.55 H new ATOM 0 HG2 LYS A 24 8.478 4.762 0.166 1.00 0.78 H new ATOM 0 HG3 LYS A 24 7.141 4.677 -0.964 1.00 0.78 H new ATOM 0 HD2 LYS A 24 6.260 6.842 -0.143 1.00 1.56 H new ATOM 0 HD3 LYS A 24 7.510 6.916 1.083 1.00 1.56 H new ATOM 0 HE2 LYS A 24 9.251 7.060 -0.710 1.00 1.55 H new ATOM 0 HE3 LYS A 24 7.994 7.003 -1.930 1.00 1.55 H new ATOM 0 HZ1 LYS A 24 8.668 9.265 -1.471 1.00 2.73 H new ATOM 0 HZ2 LYS A 24 7.049 9.036 -1.011 1.00 2.73 H new ATOM 0 HZ3 LYS A 24 8.267 9.091 0.170 1.00 2.73 H new ATOM 418 N TRP A 25 8.363 1.205 0.994 1.00 0.49 N ATOM 419 CA TRP A 25 9.641 0.593 1.343 1.00 0.52 C ATOM 420 C TRP A 25 10.803 1.552 1.088 1.00 0.53 C ATOM 421 O TRP A 25 11.766 1.567 1.846 1.00 0.53 O ATOM 422 CB TRP A 25 9.833 -0.744 0.624 1.00 0.65 C ATOM 423 CG TRP A 25 11.059 -1.504 1.052 1.00 0.73 C ATOM 424 CD1 TRP A 25 12.274 -1.392 0.478 1.00 0.87 C ATOM 425 CD2 TRP A 25 11.229 -2.468 2.140 1.00 0.78 C ATOM 426 NE1 TRP A 25 13.194 -2.161 1.161 1.00 0.96 N ATOM 427 CE2 TRP A 25 12.600 -2.859 2.193 1.00 0.93 C ATOM 428 CE3 TRP A 25 10.360 -3.087 3.063 1.00 0.80 C ATOM 429 CZ2 TRP A 25 13.087 -3.775 3.137 1.00 1.08 C ATOM 430 CZ3 TRP A 25 10.827 -4.022 4.003 1.00 1.00 C ATOM 431 CH2 TRP A 25 12.192 -4.353 4.053 1.00 1.12 C ATOM 0 H TRP A 25 7.823 0.685 0.302 1.00 0.49 H new ATOM 0 HA TRP A 25 9.629 0.382 2.412 1.00 0.52 H new ATOM 0 HB2 TRP A 25 8.955 -1.366 0.797 1.00 0.65 H new ATOM 0 HB3 TRP A 25 9.888 -0.562 -0.449 1.00 0.65 H new ATOM 0 HD1 TRP A 25 12.495 -0.788 -0.390 1.00 0.87 H new ATOM 0 HE1 TRP A 25 14.187 -2.208 0.932 1.00 0.96 H new ATOM 0 HE3 TRP A 25 9.310 -2.836 3.047 1.00 0.80 H new ATOM 0 HZ2 TRP A 25 14.136 -4.033 3.159 1.00 1.08 H new ATOM 0 HZ3 TRP A 25 10.135 -4.487 4.689 1.00 1.00 H new ATOM 0 HH2 TRP A 25 12.552 -5.051 4.794 1.00 1.12 H new ATOM 442 N LYS A 26 10.698 2.403 0.064 1.00 0.58 N ATOM 443 CA LYS A 26 11.695 3.436 -0.187 1.00 0.62 C ATOM 444 C LYS A 26 11.911 4.337 1.048 1.00 0.50 C ATOM 445 O LYS A 26 13.006 4.861 1.234 1.00 0.64 O ATOM 446 CB LYS A 26 11.296 4.244 -1.435 1.00 0.85 C ATOM 447 CG LYS A 26 12.523 4.968 -2.019 1.00 1.08 C ATOM 448 CD LYS A 26 12.202 6.006 -3.105 1.00 2.22 C ATOM 449 CE LYS A 26 11.597 5.387 -4.375 1.00 2.81 C ATOM 450 NZ LYS A 26 11.539 6.356 -5.495 1.00 4.14 N ATOM 0 H LYS A 26 9.928 2.393 -0.605 1.00 0.58 H new ATOM 0 HA LYS A 26 12.655 2.958 -0.380 1.00 0.62 H new ATOM 0 HB2 LYS A 26 10.867 3.579 -2.185 1.00 0.85 H new ATOM 0 HB3 LYS A 26 10.526 4.971 -1.175 1.00 0.85 H new ATOM 0 HG2 LYS A 26 13.055 5.465 -1.207 1.00 1.08 H new ATOM 0 HG3 LYS A 26 13.202 4.224 -2.436 1.00 1.08 H new ATOM 0 HD2 LYS A 26 11.507 6.742 -2.701 1.00 2.22 H new ATOM 0 HD3 LYS A 26 13.115 6.541 -3.369 1.00 2.22 H new ATOM 0 HE2 LYS A 26 12.190 4.523 -4.674 1.00 2.81 H new ATOM 0 HE3 LYS A 26 10.592 5.024 -4.158 1.00 2.81 H new ATOM 0 HZ1 LYS A 26 11.124 5.896 -6.331 1.00 4.14 H new ATOM 0 HZ2 LYS A 26 10.952 7.169 -5.220 1.00 4.14 H new ATOM 0 HZ3 LYS A 26 12.500 6.683 -5.721 1.00 4.14 H new ATOM 464 N ALA A 27 10.873 4.527 1.873 1.00 0.41 N ATOM 465 CA ALA A 27 10.884 5.348 3.083 1.00 0.42 C ATOM 466 C ALA A 27 10.638 4.527 4.363 1.00 0.61 C ATOM 467 O ALA A 27 10.513 5.110 5.439 1.00 1.24 O ATOM 468 CB ALA A 27 9.809 6.426 2.927 1.00 0.42 C ATOM 0 H ALA A 27 9.966 4.093 1.705 1.00 0.41 H new ATOM 0 HA ALA A 27 11.873 5.792 3.195 1.00 0.42 H new ATOM 0 HB1 ALA A 27 9.793 7.056 3.817 1.00 0.42 H new ATOM 0 HB2 ALA A 27 10.032 7.038 2.053 1.00 0.42 H new ATOM 0 HB3 ALA A 27 8.835 5.953 2.800 1.00 0.42 H new ATOM 474 N LYS A 28 10.542 3.197 4.242 1.00 0.33 N ATOM 475 CA LYS A 28 10.274 2.229 5.299 1.00 0.44 C ATOM 476 C LYS A 28 9.199 2.680 6.299 1.00 0.45 C ATOM 477 O LYS A 28 9.417 2.633 7.509 1.00 0.59 O ATOM 478 CB LYS A 28 11.592 1.767 5.951 1.00 0.63 C ATOM 479 CG LYS A 28 12.323 0.776 5.030 1.00 0.93 C ATOM 480 CD LYS A 28 13.689 0.327 5.565 1.00 1.29 C ATOM 481 CE LYS A 28 14.756 1.408 5.324 1.00 2.05 C ATOM 482 NZ LYS A 28 16.093 0.996 5.799 1.00 2.78 N ATOM 0 H LYS A 28 10.659 2.743 3.336 1.00 0.33 H new ATOM 0 HA LYS A 28 9.822 1.353 4.834 1.00 0.44 H new ATOM 0 HB2 LYS A 28 12.230 2.629 6.149 1.00 0.63 H new ATOM 0 HB3 LYS A 28 11.385 1.296 6.912 1.00 0.63 H new ATOM 0 HG2 LYS A 28 11.694 -0.102 4.884 1.00 0.93 H new ATOM 0 HG3 LYS A 28 12.460 1.237 4.052 1.00 0.93 H new ATOM 0 HD2 LYS A 28 13.614 0.116 6.632 1.00 1.29 H new ATOM 0 HD3 LYS A 28 13.988 -0.600 5.076 1.00 1.29 H new ATOM 0 HE2 LYS A 28 14.806 1.634 4.259 1.00 2.05 H new ATOM 0 HE3 LYS A 28 14.460 2.326 5.832 1.00 2.05 H new ATOM 0 HZ1 LYS A 28 16.777 1.757 5.614 1.00 2.78 H new ATOM 0 HZ2 LYS A 28 16.055 0.805 6.821 1.00 2.78 H new ATOM 0 HZ3 LYS A 28 16.390 0.135 5.297 1.00 2.78 H new ATOM 496 N GLN A 29 8.012 3.060 5.807 1.00 0.41 N ATOM 497 CA GLN A 29 6.913 3.500 6.671 1.00 0.40 C ATOM 498 C GLN A 29 5.554 3.412 5.976 1.00 0.33 C ATOM 499 O GLN A 29 5.508 3.306 4.751 1.00 0.33 O ATOM 500 CB GLN A 29 7.182 4.931 7.141 1.00 0.46 C ATOM 501 CG GLN A 29 7.080 5.937 5.989 1.00 2.24 C ATOM 502 CD GLN A 29 7.684 7.278 6.377 1.00 2.44 C ATOM 503 OE1 GLN A 29 6.979 8.221 6.715 1.00 3.37 O ATOM 504 NE2 GLN A 29 9.005 7.367 6.322 1.00 2.47 N ATOM 0 H GLN A 29 7.790 3.071 4.812 1.00 0.41 H new ATOM 0 HA GLN A 29 6.870 2.828 7.528 1.00 0.40 H new ATOM 0 HB2 GLN A 29 6.469 5.198 7.921 1.00 0.46 H new ATOM 0 HB3 GLN A 29 8.176 4.987 7.586 1.00 0.46 H new ATOM 0 HG2 GLN A 29 7.594 5.543 5.112 1.00 2.24 H new ATOM 0 HG3 GLN A 29 6.035 6.072 5.712 1.00 2.24 H new ATOM 0 HE21 GLN A 29 9.559 6.560 6.036 1.00 2.47 H new ATOM 0 HE22 GLN A 29 9.468 8.243 6.566 1.00 2.47 H new ATOM 513 N CYS A 30 4.462 3.487 6.750 1.00 0.30 N ATOM 514 CA CYS A 30 3.099 3.353 6.231 1.00 0.30 C ATOM 515 C CYS A 30 2.512 4.719 5.901 1.00 0.42 C ATOM 516 O CYS A 30 2.616 5.634 6.713 1.00 0.52 O ATOM 517 CB CYS A 30 2.239 2.655 7.270 1.00 0.37 C ATOM 518 SG CYS A 30 2.688 0.940 7.556 1.00 0.40 S ATOM 0 H CYS A 30 4.503 3.643 7.757 1.00 0.30 H new ATOM 0 HA CYS A 30 3.123 2.763 5.315 1.00 0.30 H new ATOM 0 HB2 CYS A 30 2.310 3.200 8.211 1.00 0.37 H new ATOM 0 HB3 CYS A 30 1.197 2.699 6.953 1.00 0.37 H new ATOM 523 N LEU A 31 1.901 4.847 4.722 1.00 0.41 N ATOM 524 CA LEU A 31 1.531 6.122 4.106 1.00 0.38 C ATOM 525 C LEU A 31 0.229 5.924 3.326 1.00 0.28 C ATOM 526 O LEU A 31 0.021 4.830 2.800 1.00 0.28 O ATOM 527 CB LEU A 31 2.591 6.578 3.085 1.00 0.41 C ATOM 528 CG LEU A 31 4.041 6.768 3.557 1.00 0.43 C ATOM 529 CD1 LEU A 31 4.846 7.277 2.359 1.00 0.53 C ATOM 530 CD2 LEU A 31 4.229 7.806 4.666 1.00 0.47 C ATOM 0 H LEU A 31 1.642 4.042 4.152 1.00 0.41 H new ATOM 0 HA LEU A 31 1.436 6.865 4.898 1.00 0.38 H new ATOM 0 HB2 LEU A 31 2.601 5.851 2.273 1.00 0.41 H new ATOM 0 HB3 LEU A 31 2.255 7.525 2.661 1.00 0.41 H new ATOM 0 HG LEU A 31 4.361 5.805 3.954 1.00 0.43 H new ATOM 0 HD11 LEU A 31 5.885 7.425 2.655 1.00 0.53 H new ATOM 0 HD12 LEU A 31 4.799 6.546 1.552 1.00 0.53 H new ATOM 0 HD13 LEU A 31 4.428 8.223 2.016 1.00 0.53 H new ATOM 0 HD21 LEU A 31 5.284 7.868 4.931 1.00 0.47 H new ATOM 0 HD22 LEU A 31 3.885 8.779 4.316 1.00 0.47 H new ATOM 0 HD23 LEU A 31 3.652 7.511 5.542 1.00 0.47 H new ATOM 542 N PRO A 32 -0.630 6.952 3.220 1.00 0.23 N ATOM 543 CA PRO A 32 -1.833 6.907 2.402 1.00 0.20 C ATOM 544 C PRO A 32 -1.479 6.979 0.911 1.00 0.22 C ATOM 545 O PRO A 32 -0.404 7.456 0.547 1.00 0.30 O ATOM 546 CB PRO A 32 -2.652 8.125 2.834 1.00 0.25 C ATOM 547 CG PRO A 32 -1.574 9.136 3.224 1.00 0.31 C ATOM 548 CD PRO A 32 -0.488 8.257 3.848 1.00 0.27 C ATOM 0 HA PRO A 32 -2.388 5.978 2.537 1.00 0.20 H new ATOM 0 HB2 PRO A 32 -3.282 8.497 2.026 1.00 0.25 H new ATOM 0 HB3 PRO A 32 -3.311 7.893 3.671 1.00 0.25 H new ATOM 0 HG2 PRO A 32 -1.202 9.684 2.358 1.00 0.31 H new ATOM 0 HG3 PRO A 32 -1.951 9.875 3.931 1.00 0.31 H new ATOM 0 HD2 PRO A 32 0.504 8.672 3.668 1.00 0.27 H new ATOM 0 HD3 PRO A 32 -0.613 8.187 4.929 1.00 0.27 H new ATOM 556 N PHE A 33 -2.396 6.536 0.046 1.00 0.22 N ATOM 557 CA PHE A 33 -2.353 6.735 -1.399 1.00 0.25 C ATOM 558 C PHE A 33 -3.733 6.413 -1.976 1.00 0.21 C ATOM 559 O PHE A 33 -4.601 5.948 -1.238 1.00 0.23 O ATOM 560 CB PHE A 33 -1.262 5.875 -2.056 1.00 0.30 C ATOM 561 CG PHE A 33 -1.611 4.410 -2.271 1.00 0.29 C ATOM 562 CD1 PHE A 33 -1.872 3.571 -1.173 1.00 0.35 C ATOM 563 CD2 PHE A 33 -1.618 3.871 -3.571 1.00 0.46 C ATOM 564 CE1 PHE A 33 -2.047 2.192 -1.369 1.00 0.42 C ATOM 565 CE2 PHE A 33 -1.728 2.484 -3.759 1.00 0.55 C ATOM 566 CZ PHE A 33 -1.907 1.641 -2.653 1.00 0.49 C ATOM 0 H PHE A 33 -3.217 6.011 0.347 1.00 0.22 H new ATOM 0 HA PHE A 33 -2.099 7.774 -1.612 1.00 0.25 H new ATOM 0 HB2 PHE A 33 -1.012 6.315 -3.022 1.00 0.30 H new ATOM 0 HB3 PHE A 33 -0.364 5.928 -1.440 1.00 0.30 H new ATOM 0 HD1 PHE A 33 -1.938 3.988 -0.179 1.00 0.35 H new ATOM 0 HD2 PHE A 33 -1.539 4.526 -4.426 1.00 0.46 H new ATOM 0 HE1 PHE A 33 -2.289 1.554 -0.532 1.00 0.42 H new ATOM 0 HE2 PHE A 33 -1.675 2.067 -4.754 1.00 0.55 H new ATOM 0 HZ PHE A 33 -1.937 0.570 -2.788 1.00 0.49 H new ATOM 576 N ASP A 34 -3.919 6.622 -3.283 1.00 0.22 N ATOM 577 CA ASP A 34 -5.102 6.179 -4.004 1.00 0.25 C ATOM 578 C ASP A 34 -4.689 4.969 -4.825 1.00 0.30 C ATOM 579 O ASP A 34 -3.730 5.047 -5.590 1.00 0.43 O ATOM 580 CB ASP A 34 -5.643 7.293 -4.912 1.00 0.32 C ATOM 581 CG ASP A 34 -6.871 7.968 -4.317 1.00 0.55 C ATOM 582 OD1 ASP A 34 -7.854 7.234 -4.081 1.00 2.09 O ATOM 583 OD2 ASP A 34 -6.823 9.205 -4.158 1.00 1.45 O ATOM 0 H ASP A 34 -3.242 7.109 -3.870 1.00 0.22 H new ATOM 0 HA ASP A 34 -5.902 5.924 -3.309 1.00 0.25 H new ATOM 0 HB2 ASP A 34 -4.864 8.037 -5.076 1.00 0.32 H new ATOM 0 HB3 ASP A 34 -5.895 6.876 -5.887 1.00 0.32 H new ATOM 588 N TYR A 35 -5.394 3.855 -4.648 1.00 0.33 N ATOM 589 CA TYR A 35 -5.190 2.613 -5.367 1.00 0.28 C ATOM 590 C TYR A 35 -6.152 2.554 -6.557 1.00 0.32 C ATOM 591 O TYR A 35 -7.249 3.102 -6.491 1.00 0.39 O ATOM 592 CB TYR A 35 -5.427 1.463 -4.382 1.00 0.28 C ATOM 593 CG TYR A 35 -5.385 0.081 -4.995 1.00 0.27 C ATOM 594 CD1 TYR A 35 -4.305 -0.301 -5.804 1.00 0.29 C ATOM 595 CD2 TYR A 35 -6.457 -0.807 -4.806 1.00 0.31 C ATOM 596 CE1 TYR A 35 -4.390 -1.483 -6.553 1.00 0.28 C ATOM 597 CE2 TYR A 35 -6.409 -2.096 -5.366 1.00 0.37 C ATOM 598 CZ TYR A 35 -5.395 -2.421 -6.273 1.00 0.35 C ATOM 599 OH TYR A 35 -5.377 -3.657 -6.844 1.00 0.54 O ATOM 0 H TYR A 35 -6.154 3.797 -3.970 1.00 0.33 H new ATOM 0 HA TYR A 35 -4.177 2.539 -5.763 1.00 0.28 H new ATOM 0 HB2 TYR A 35 -4.676 1.518 -3.594 1.00 0.28 H new ATOM 0 HB3 TYR A 35 -6.398 1.605 -3.907 1.00 0.28 H new ATOM 0 HD1 TYR A 35 -3.416 0.310 -5.850 1.00 0.29 H new ATOM 0 HD2 TYR A 35 -7.318 -0.500 -4.231 1.00 0.31 H new ATOM 0 HE1 TYR A 35 -3.681 -1.672 -7.346 1.00 0.28 H new ATOM 0 HE2 TYR A 35 -7.152 -2.832 -5.097 1.00 0.37 H new ATOM 0 HH TYR A 35 -6.151 -4.172 -6.534 1.00 0.54 H new ATOM 609 N SER A 36 -5.765 1.877 -7.642 1.00 0.36 N ATOM 610 CA SER A 36 -6.560 1.832 -8.866 1.00 0.52 C ATOM 611 C SER A 36 -7.745 0.879 -8.753 1.00 0.64 C ATOM 612 O SER A 36 -8.622 0.864 -9.622 1.00 1.71 O ATOM 613 CB SER A 36 -5.710 1.417 -10.066 1.00 0.58 C ATOM 614 OG SER A 36 -5.294 0.068 -9.950 1.00 0.49 O ATOM 0 H SER A 36 -4.895 1.348 -7.694 1.00 0.36 H new ATOM 0 HA SER A 36 -6.938 2.844 -9.014 1.00 0.52 H new ATOM 0 HB2 SER A 36 -6.283 1.547 -10.984 1.00 0.58 H new ATOM 0 HB3 SER A 36 -4.837 2.066 -10.140 1.00 0.58 H new ATOM 0 HG SER A 36 -4.512 0.016 -9.362 1.00 0.49 H new ATOM 620 N GLY A 37 -7.735 0.020 -7.731 1.00 0.76 N ATOM 621 CA GLY A 37 -8.732 -1.013 -7.560 1.00 0.86 C ATOM 622 C GLY A 37 -8.529 -2.163 -8.544 1.00 0.91 C ATOM 623 O GLY A 37 -9.508 -2.843 -8.855 1.00 1.81 O ATOM 0 H GLY A 37 -7.025 0.031 -6.999 1.00 0.76 H new ATOM 0 HA2 GLY A 37 -8.689 -1.395 -6.540 1.00 0.86 H new ATOM 0 HA3 GLY A 37 -9.725 -0.586 -7.699 1.00 0.86 H new ATOM 627 N CYS A 38 -7.315 -2.358 -9.074 1.00 0.85 N ATOM 628 CA CYS A 38 -6.952 -3.524 -9.876 1.00 0.85 C ATOM 629 C CYS A 38 -5.443 -3.740 -9.778 1.00 0.83 C ATOM 630 O CYS A 38 -4.685 -2.775 -9.690 1.00 1.04 O ATOM 631 CB CYS A 38 -7.260 -3.308 -11.361 1.00 0.99 C ATOM 632 SG CYS A 38 -8.919 -2.784 -11.848 1.00 1.62 S ATOM 0 H CYS A 38 -6.548 -1.697 -8.953 1.00 0.85 H new ATOM 0 HA CYS A 38 -7.524 -4.371 -9.498 1.00 0.85 H new ATOM 0 HB2 CYS A 38 -6.557 -2.565 -11.737 1.00 0.99 H new ATOM 0 HB3 CYS A 38 -7.045 -4.242 -11.880 1.00 0.99 H new ATOM 637 N GLY A 39 -5.000 -4.995 -9.836 1.00 1.07 N ATOM 638 CA GLY A 39 -3.611 -5.407 -9.956 1.00 1.12 C ATOM 639 C GLY A 39 -2.912 -5.324 -8.610 1.00 1.51 C ATOM 640 O GLY A 39 -2.563 -6.332 -8.002 1.00 3.23 O ATOM 0 H GLY A 39 -5.638 -5.790 -9.798 1.00 1.07 H new ATOM 0 HA2 GLY A 39 -3.560 -6.427 -10.336 1.00 1.12 H new ATOM 0 HA3 GLY A 39 -3.098 -4.772 -10.678 1.00 1.12 H new ATOM 644 N GLY A 40 -2.744 -4.080 -8.177 1.00 0.51 N ATOM 645 CA GLY A 40 -2.054 -3.655 -6.968 1.00 0.50 C ATOM 646 C GLY A 40 -0.866 -4.542 -6.612 1.00 0.73 C ATOM 647 O GLY A 40 -0.055 -4.907 -7.465 1.00 1.47 O ATOM 0 H GLY A 40 -3.113 -3.286 -8.700 1.00 0.51 H new ATOM 0 HA2 GLY A 40 -1.708 -2.629 -7.096 1.00 0.50 H new ATOM 0 HA3 GLY A 40 -2.759 -3.652 -6.137 1.00 0.50 H new ATOM 651 N ASN A 41 -0.774 -4.853 -5.323 1.00 0.47 N ATOM 652 CA ASN A 41 0.070 -5.854 -4.717 1.00 0.43 C ATOM 653 C ASN A 41 -0.547 -6.173 -3.353 1.00 0.37 C ATOM 654 O ASN A 41 -1.638 -5.683 -3.051 1.00 0.43 O ATOM 655 CB ASN A 41 1.490 -5.305 -4.596 1.00 0.50 C ATOM 656 CG ASN A 41 1.576 -4.003 -3.806 1.00 0.51 C ATOM 657 OD1 ASN A 41 0.797 -3.748 -2.898 1.00 0.51 O ATOM 658 ND2 ASN A 41 2.545 -3.178 -4.160 1.00 0.59 N ATOM 0 H ASN A 41 -1.338 -4.366 -4.626 1.00 0.47 H new ATOM 0 HA ASN A 41 0.133 -6.766 -5.311 1.00 0.43 H new ATOM 0 HB2 ASN A 41 2.120 -6.054 -4.116 1.00 0.50 H new ATOM 0 HB3 ASN A 41 1.894 -5.141 -5.595 1.00 0.50 H new ATOM 0 HD21 ASN A 41 2.664 -2.291 -3.670 1.00 0.59 H new ATOM 0 HD22 ASN A 41 3.174 -3.428 -4.923 1.00 0.59 H new ATOM 665 N ALA A 42 0.153 -6.946 -2.518 1.00 0.32 N ATOM 666 CA ALA A 42 -0.325 -7.254 -1.170 1.00 0.31 C ATOM 667 C ALA A 42 -0.014 -6.126 -0.172 1.00 0.29 C ATOM 668 O ALA A 42 -0.538 -6.117 0.940 1.00 0.46 O ATOM 669 CB ALA A 42 0.264 -8.591 -0.713 1.00 0.36 C ATOM 0 H ALA A 42 1.051 -7.369 -2.753 1.00 0.32 H new ATOM 0 HA ALA A 42 -1.411 -7.338 -1.201 1.00 0.31 H new ATOM 0 HB1 ALA A 42 -0.092 -8.821 0.291 1.00 0.36 H new ATOM 0 HB2 ALA A 42 -0.048 -9.379 -1.398 1.00 0.36 H new ATOM 0 HB3 ALA A 42 1.352 -8.526 -0.706 1.00 0.36 H new ATOM 675 N ASN A 43 0.828 -5.161 -0.552 1.00 0.30 N ATOM 676 CA ASN A 43 1.232 -4.044 0.291 1.00 0.32 C ATOM 677 C ASN A 43 0.140 -2.979 0.300 1.00 0.38 C ATOM 678 O ASN A 43 0.352 -1.859 -0.158 1.00 0.58 O ATOM 679 CB ASN A 43 2.553 -3.463 -0.235 1.00 0.34 C ATOM 680 CG ASN A 43 3.204 -2.504 0.749 1.00 0.27 C ATOM 681 OD1 ASN A 43 2.675 -2.234 1.825 1.00 0.30 O ATOM 682 ND2 ASN A 43 4.355 -1.960 0.380 1.00 0.26 N ATOM 0 H ASN A 43 1.255 -5.139 -1.478 1.00 0.30 H new ATOM 0 HA ASN A 43 1.381 -4.390 1.314 1.00 0.32 H new ATOM 0 HB2 ASN A 43 3.243 -4.278 -0.452 1.00 0.34 H new ATOM 0 HB3 ASN A 43 2.368 -2.943 -1.175 1.00 0.34 H new ATOM 0 HD21 ASN A 43 4.826 -1.297 0.996 1.00 0.26 H new ATOM 0 HD22 ASN A 43 4.769 -2.204 -0.520 1.00 0.26 H new ATOM 689 N ARG A 44 -1.049 -3.327 0.794 1.00 0.31 N ATOM 690 CA ARG A 44 -2.184 -2.423 0.765 1.00 0.32 C ATOM 691 C ARG A 44 -3.127 -2.746 1.917 1.00 0.25 C ATOM 692 O ARG A 44 -3.538 -3.891 2.086 1.00 0.36 O ATOM 693 CB ARG A 44 -2.874 -2.515 -0.594 1.00 0.55 C ATOM 694 CG ARG A 44 -3.932 -1.414 -0.730 1.00 0.44 C ATOM 695 CD ARG A 44 -4.435 -1.335 -2.171 1.00 0.62 C ATOM 696 NE ARG A 44 -4.804 -2.664 -2.680 1.00 1.48 N ATOM 697 CZ ARG A 44 -5.900 -3.348 -2.318 1.00 3.41 C ATOM 698 NH1 ARG A 44 -6.835 -2.756 -1.567 1.00 4.62 N ATOM 699 NH2 ARG A 44 -6.047 -4.620 -2.707 1.00 4.31 N ATOM 0 H ARG A 44 -1.245 -4.233 1.219 1.00 0.31 H new ATOM 0 HA ARG A 44 -1.852 -1.393 0.896 1.00 0.32 H new ATOM 0 HB2 ARG A 44 -2.136 -2.420 -1.391 1.00 0.55 H new ATOM 0 HB3 ARG A 44 -3.341 -3.493 -0.707 1.00 0.55 H new ATOM 0 HG2 ARG A 44 -4.766 -1.617 -0.058 1.00 0.44 H new ATOM 0 HG3 ARG A 44 -3.508 -0.455 -0.433 1.00 0.44 H new ATOM 0 HD2 ARG A 44 -5.298 -0.671 -2.222 1.00 0.62 H new ATOM 0 HD3 ARG A 44 -3.662 -0.902 -2.805 1.00 0.62 H new ATOM 0 HE ARG A 44 -4.180 -3.099 -3.360 1.00 1.48 H new ATOM 0 HH11 ARG A 44 -6.714 -1.787 -1.271 1.00 4.62 H new ATOM 0 HH12 ARG A 44 -7.669 -3.273 -1.290 1.00 4.62 H new ATOM 0 HH21 ARG A 44 -5.327 -5.066 -3.276 1.00 4.31 H new ATOM 0 HH22 ARG A 44 -6.879 -5.144 -2.434 1.00 4.31 H new ATOM 713 N PHE A 45 -3.457 -1.719 2.696 1.00 0.25 N ATOM 714 CA PHE A 45 -4.164 -1.806 3.956 1.00 0.29 C ATOM 715 C PHE A 45 -5.220 -0.710 3.969 1.00 0.29 C ATOM 716 O PHE A 45 -4.974 0.400 3.500 1.00 0.32 O ATOM 717 CB PHE A 45 -3.153 -1.632 5.090 1.00 0.36 C ATOM 718 CG PHE A 45 -2.034 -2.664 5.096 1.00 0.41 C ATOM 719 CD1 PHE A 45 -0.861 -2.452 4.343 1.00 0.43 C ATOM 720 CD2 PHE A 45 -2.141 -3.816 5.900 1.00 0.50 C ATOM 721 CE1 PHE A 45 0.238 -3.318 4.486 1.00 0.51 C ATOM 722 CE2 PHE A 45 -1.040 -4.676 6.052 1.00 0.62 C ATOM 723 CZ PHE A 45 0.162 -4.409 5.371 1.00 0.63 C ATOM 0 H PHE A 45 -3.223 -0.758 2.446 1.00 0.25 H new ATOM 0 HA PHE A 45 -4.656 -2.770 4.086 1.00 0.29 H new ATOM 0 HB2 PHE A 45 -2.713 -0.637 5.019 1.00 0.36 H new ATOM 0 HB3 PHE A 45 -3.681 -1.680 6.042 1.00 0.36 H new ATOM 0 HD1 PHE A 45 -0.806 -1.622 3.654 1.00 0.43 H new ATOM 0 HD2 PHE A 45 -3.072 -4.039 6.401 1.00 0.50 H new ATOM 0 HE1 PHE A 45 1.140 -3.146 3.917 1.00 0.51 H new ATOM 0 HE2 PHE A 45 -1.117 -5.543 6.692 1.00 0.62 H new ATOM 0 HZ PHE A 45 1.024 -5.040 5.527 1.00 0.63 H new ATOM 733 N LYS A 46 -6.401 -1.022 4.502 1.00 0.34 N ATOM 734 CA LYS A 46 -7.476 -0.053 4.635 1.00 0.37 C ATOM 735 C LYS A 46 -7.153 0.993 5.708 1.00 0.35 C ATOM 736 O LYS A 46 -7.800 2.039 5.734 1.00 0.44 O ATOM 737 CB LYS A 46 -8.790 -0.784 4.939 1.00 0.46 C ATOM 738 CG LYS A 46 -9.292 -1.574 3.716 1.00 1.58 C ATOM 739 CD LYS A 46 -10.500 -0.881 3.070 1.00 2.27 C ATOM 740 CE LYS A 46 -11.763 -1.070 3.933 1.00 2.80 C ATOM 741 NZ LYS A 46 -12.669 0.096 3.868 1.00 3.80 N ATOM 0 H LYS A 46 -6.634 -1.952 4.851 1.00 0.34 H new ATOM 0 HA LYS A 46 -7.586 0.485 3.693 1.00 0.37 H new ATOM 0 HB2 LYS A 46 -8.643 -1.464 5.778 1.00 0.46 H new ATOM 0 HB3 LYS A 46 -9.548 -0.062 5.243 1.00 0.46 H new ATOM 0 HG2 LYS A 46 -8.489 -1.668 2.985 1.00 1.58 H new ATOM 0 HG3 LYS A 46 -9.567 -2.584 4.019 1.00 1.58 H new ATOM 0 HD2 LYS A 46 -10.293 0.182 2.948 1.00 2.27 H new ATOM 0 HD3 LYS A 46 -10.670 -1.289 2.074 1.00 2.27 H new ATOM 0 HE2 LYS A 46 -12.297 -1.960 3.601 1.00 2.80 H new ATOM 0 HE3 LYS A 46 -11.470 -1.242 4.969 1.00 2.80 H new ATOM 0 HZ1 LYS A 46 -13.503 -0.079 4.464 1.00 3.80 H new ATOM 0 HZ2 LYS A 46 -12.171 0.942 4.210 1.00 3.80 H new ATOM 0 HZ3 LYS A 46 -12.972 0.246 2.884 1.00 3.80 H new ATOM 755 N THR A 47 -6.173 0.730 6.581 1.00 0.30 N ATOM 756 CA THR A 47 -5.747 1.700 7.585 1.00 0.29 C ATOM 757 C THR A 47 -4.224 1.745 7.670 1.00 0.28 C ATOM 758 O THR A 47 -3.545 0.748 7.403 1.00 0.32 O ATOM 759 CB THR A 47 -6.363 1.407 8.962 1.00 0.32 C ATOM 760 OG1 THR A 47 -5.725 0.302 9.561 1.00 0.59 O ATOM 761 CG2 THR A 47 -7.877 1.173 8.914 1.00 0.42 C ATOM 0 H THR A 47 -5.661 -0.152 6.608 1.00 0.30 H new ATOM 0 HA THR A 47 -6.109 2.679 7.272 1.00 0.29 H new ATOM 0 HB THR A 47 -6.202 2.301 9.564 1.00 0.32 H new ATOM 0 HG1 THR A 47 -6.127 0.128 10.438 1.00 0.59 H new ATOM 0 HG21 THR A 47 -8.246 0.972 9.920 1.00 0.42 H new ATOM 0 HG22 THR A 47 -8.370 2.061 8.517 1.00 0.42 H new ATOM 0 HG23 THR A 47 -8.093 0.320 8.271 1.00 0.42 H new ATOM 769 N ILE A 48 -3.702 2.899 8.095 1.00 0.31 N ATOM 770 CA ILE A 48 -2.315 3.045 8.497 1.00 0.28 C ATOM 771 C ILE A 48 -2.013 2.042 9.593 1.00 0.27 C ATOM 772 O ILE A 48 -0.979 1.396 9.550 1.00 0.37 O ATOM 773 CB ILE A 48 -2.044 4.501 8.940 1.00 0.30 C ATOM 774 CG1 ILE A 48 -0.645 5.029 8.627 1.00 0.53 C ATOM 775 CG2 ILE A 48 -2.451 4.793 10.390 1.00 0.35 C ATOM 776 CD1 ILE A 48 0.408 4.466 9.550 1.00 1.67 C ATOM 0 H ILE A 48 -4.242 3.761 8.168 1.00 0.31 H new ATOM 0 HA ILE A 48 -1.650 2.839 7.658 1.00 0.28 H new ATOM 0 HB ILE A 48 -2.715 5.074 8.300 1.00 0.30 H new ATOM 0 HG12 ILE A 48 -0.389 4.782 7.597 1.00 0.53 H new ATOM 0 HG13 ILE A 48 -0.646 6.116 8.703 1.00 0.53 H new ATOM 0 HG21 ILE A 48 -2.230 5.834 10.627 1.00 0.35 H new ATOM 0 HG22 ILE A 48 -3.519 4.612 10.512 1.00 0.35 H new ATOM 0 HG23 ILE A 48 -1.893 4.141 11.063 1.00 0.35 H new ATOM 0 HD11 ILE A 48 1.382 4.875 9.283 1.00 1.67 H new ATOM 0 HD12 ILE A 48 0.171 4.736 10.579 1.00 1.67 H new ATOM 0 HD13 ILE A 48 0.432 3.380 9.456 1.00 1.67 H new ATOM 788 N GLU A 49 -2.906 1.897 10.570 1.00 0.26 N ATOM 789 CA GLU A 49 -2.591 1.102 11.738 1.00 0.30 C ATOM 790 C GLU A 49 -2.446 -0.368 11.361 1.00 0.26 C ATOM 791 O GLU A 49 -1.538 -1.023 11.859 1.00 0.29 O ATOM 792 CB GLU A 49 -3.601 1.379 12.864 1.00 0.42 C ATOM 793 CG GLU A 49 -3.309 2.744 13.514 1.00 2.00 C ATOM 794 CD GLU A 49 -1.962 2.739 14.215 1.00 3.39 C ATOM 795 OE1 GLU A 49 -1.802 1.945 15.164 1.00 3.92 O ATOM 796 OE2 GLU A 49 -1.051 3.493 13.803 1.00 4.72 O ATOM 0 H GLU A 49 -3.836 2.315 10.571 1.00 0.26 H new ATOM 0 HA GLU A 49 -1.621 1.395 12.139 1.00 0.30 H new ATOM 0 HB2 GLU A 49 -4.615 1.367 12.464 1.00 0.42 H new ATOM 0 HB3 GLU A 49 -3.545 0.591 13.615 1.00 0.42 H new ATOM 0 HG2 GLU A 49 -3.323 3.523 12.752 1.00 2.00 H new ATOM 0 HG3 GLU A 49 -4.094 2.984 14.231 1.00 2.00 H new ATOM 803 N GLU A 50 -3.269 -0.874 10.441 1.00 0.26 N ATOM 804 CA GLU A 50 -3.132 -2.240 9.955 1.00 0.28 C ATOM 805 C GLU A 50 -1.764 -2.421 9.295 1.00 0.27 C ATOM 806 O GLU A 50 -1.034 -3.361 9.613 1.00 0.36 O ATOM 807 CB GLU A 50 -4.267 -2.555 8.977 1.00 0.38 C ATOM 808 CG GLU A 50 -5.600 -2.766 9.707 1.00 1.75 C ATOM 809 CD GLU A 50 -5.670 -4.157 10.320 1.00 2.17 C ATOM 810 OE1 GLU A 50 -5.937 -5.092 9.537 1.00 2.73 O ATOM 811 OE2 GLU A 50 -5.436 -4.252 11.544 1.00 3.52 O ATOM 0 H GLU A 50 -4.038 -0.353 10.019 1.00 0.26 H new ATOM 0 HA GLU A 50 -3.199 -2.937 10.791 1.00 0.28 H new ATOM 0 HB2 GLU A 50 -4.369 -1.739 8.262 1.00 0.38 H new ATOM 0 HB3 GLU A 50 -4.018 -3.450 8.406 1.00 0.38 H new ATOM 0 HG2 GLU A 50 -5.714 -2.014 10.488 1.00 1.75 H new ATOM 0 HG3 GLU A 50 -6.427 -2.630 9.010 1.00 1.75 H new ATOM 818 N CYS A 51 -1.399 -1.503 8.394 1.00 0.23 N ATOM 819 CA CYS A 51 -0.083 -1.522 7.759 1.00 0.26 C ATOM 820 C CYS A 51 1.014 -1.527 8.809 1.00 0.28 C ATOM 821 O CYS A 51 1.895 -2.389 8.815 1.00 0.30 O ATOM 822 CB CYS A 51 0.076 -0.338 6.792 1.00 0.28 C ATOM 823 SG CYS A 51 1.707 -0.123 6.066 1.00 0.33 S ATOM 0 H CYS A 51 -2.000 -0.737 8.090 1.00 0.23 H new ATOM 0 HA CYS A 51 0.005 -2.438 7.175 1.00 0.26 H new ATOM 0 HB2 CYS A 51 -0.646 -0.455 5.984 1.00 0.28 H new ATOM 0 HB3 CYS A 51 -0.186 0.577 7.324 1.00 0.28 H new ATOM 828 N ARG A 52 0.948 -0.550 9.708 1.00 0.28 N ATOM 829 CA ARG A 52 2.000 -0.320 10.663 1.00 0.34 C ATOM 830 C ARG A 52 2.127 -1.510 11.599 1.00 0.26 C ATOM 831 O ARG A 52 3.241 -1.947 11.845 1.00 0.29 O ATOM 832 CB ARG A 52 1.730 1.001 11.379 1.00 0.52 C ATOM 833 CG ARG A 52 3.023 1.558 11.971 1.00 0.89 C ATOM 834 CD ARG A 52 2.777 2.954 12.531 1.00 0.88 C ATOM 835 NE ARG A 52 1.665 2.962 13.495 1.00 1.44 N ATOM 836 CZ ARG A 52 1.763 2.624 14.792 1.00 2.84 C ATOM 837 NH1 ARG A 52 2.791 1.927 15.294 1.00 3.36 N ATOM 838 NH2 ARG A 52 0.800 3.016 15.619 1.00 4.27 N ATOM 0 H ARG A 52 0.163 0.096 9.786 1.00 0.28 H new ATOM 0 HA ARG A 52 2.967 -0.229 10.168 1.00 0.34 H new ATOM 0 HB2 ARG A 52 1.303 1.720 10.680 1.00 0.52 H new ATOM 0 HB3 ARG A 52 0.995 0.850 12.170 1.00 0.52 H new ATOM 0 HG2 ARG A 52 3.386 0.899 12.760 1.00 0.89 H new ATOM 0 HG3 ARG A 52 3.798 1.595 11.205 1.00 0.89 H new ATOM 0 HD2 ARG A 52 3.683 3.317 13.016 1.00 0.88 H new ATOM 0 HD3 ARG A 52 2.556 3.641 11.714 1.00 0.88 H new ATOM 0 HE ARG A 52 0.748 3.247 13.152 1.00 1.44 H new ATOM 0 HH11 ARG A 52 3.550 1.626 14.683 1.00 3.36 H new ATOM 0 HH12 ARG A 52 2.815 1.697 16.288 1.00 3.36 H new ATOM 0 HH21 ARG A 52 0.013 3.559 15.264 1.00 4.27 H new ATOM 0 HH22 ARG A 52 0.848 2.774 16.609 1.00 4.27 H new ATOM 852 N ARG A 53 1.010 -2.069 12.067 1.00 0.28 N ATOM 853 CA ARG A 53 1.030 -3.164 13.024 1.00 0.41 C ATOM 854 C ARG A 53 1.556 -4.440 12.368 1.00 0.44 C ATOM 855 O ARG A 53 2.176 -5.271 13.026 1.00 0.56 O ATOM 856 CB ARG A 53 -0.376 -3.367 13.609 1.00 0.58 C ATOM 857 CG ARG A 53 -0.387 -3.922 15.037 1.00 1.46 C ATOM 858 CD ARG A 53 0.230 -2.962 16.069 1.00 2.61 C ATOM 859 NE ARG A 53 -0.352 -1.601 16.032 1.00 3.67 N ATOM 860 CZ ARG A 53 -0.019 -0.631 16.905 1.00 5.13 C ATOM 861 NH1 ARG A 53 1.044 -0.760 17.694 1.00 5.82 N ATOM 862 NH2 ARG A 53 -0.728 0.491 17.018 1.00 6.53 N ATOM 0 H ARG A 53 0.073 -1.774 11.792 1.00 0.28 H new ATOM 0 HA ARG A 53 1.707 -2.916 13.842 1.00 0.41 H new ATOM 0 HB2 ARG A 53 -0.903 -2.413 13.598 1.00 0.58 H new ATOM 0 HB3 ARG A 53 -0.932 -4.046 12.963 1.00 0.58 H new ATOM 0 HG2 ARG A 53 -1.415 -4.143 15.326 1.00 1.46 H new ATOM 0 HG3 ARG A 53 0.159 -4.865 15.057 1.00 1.46 H new ATOM 0 HD2 ARG A 53 0.096 -3.379 17.067 1.00 2.61 H new ATOM 0 HD3 ARG A 53 1.304 -2.894 15.894 1.00 2.61 H new ATOM 0 HE ARG A 53 -1.039 -1.387 15.309 1.00 3.67 H new ATOM 0 HH11 ARG A 53 1.618 -1.601 17.642 1.00 5.82 H new ATOM 0 HH12 ARG A 53 1.285 -0.018 18.351 1.00 5.82 H new ATOM 0 HH21 ARG A 53 -1.551 0.635 16.433 1.00 6.53 H new ATOM 0 HH22 ARG A 53 -0.448 1.206 17.690 1.00 6.53 H new ATOM 876 N THR A 54 1.297 -4.602 11.068 1.00 0.42 N ATOM 877 CA THR A 54 1.801 -5.731 10.306 1.00 0.51 C ATOM 878 C THR A 54 3.309 -5.580 10.062 1.00 0.41 C ATOM 879 O THR A 54 4.078 -6.533 10.237 1.00 0.48 O ATOM 880 CB THR A 54 1.029 -5.838 8.981 1.00 0.62 C ATOM 881 OG1 THR A 54 -0.359 -5.979 9.198 1.00 0.65 O ATOM 882 CG2 THR A 54 1.496 -7.055 8.179 1.00 0.84 C ATOM 0 H THR A 54 0.732 -3.952 10.521 1.00 0.42 H new ATOM 0 HA THR A 54 1.649 -6.650 10.872 1.00 0.51 H new ATOM 0 HB THR A 54 1.225 -4.917 8.432 1.00 0.62 H new ATOM 0 HG1 THR A 54 -0.765 -5.093 9.304 1.00 0.65 H new ATOM 0 HG21 THR A 54 0.937 -7.112 7.245 1.00 0.84 H new ATOM 0 HG22 THR A 54 2.560 -6.960 7.960 1.00 0.84 H new ATOM 0 HG23 THR A 54 1.325 -7.961 8.760 1.00 0.84 H new ATOM 890 N CYS A 55 3.748 -4.413 9.577 1.00 0.33 N ATOM 891 CA CYS A 55 5.140 -4.234 9.172 1.00 0.33 C ATOM 892 C CYS A 55 6.030 -3.789 10.327 1.00 0.34 C ATOM 893 O CYS A 55 7.002 -4.489 10.626 1.00 0.55 O ATOM 894 CB CYS A 55 5.294 -3.418 7.887 1.00 0.39 C ATOM 895 SG CYS A 55 4.578 -4.292 6.472 1.00 2.07 S ATOM 0 H CYS A 55 3.162 -3.587 9.457 1.00 0.33 H new ATOM 0 HA CYS A 55 5.517 -5.220 8.899 1.00 0.33 H new ATOM 0 HB2 CYS A 55 4.806 -2.451 8.006 1.00 0.39 H new ATOM 0 HB3 CYS A 55 6.350 -3.222 7.701 1.00 0.39 H new ATOM 900 N VAL A 56 5.684 -2.665 10.955 1.00 0.32 N ATOM 901 CA VAL A 56 6.358 -2.051 12.096 1.00 0.38 C ATOM 902 C VAL A 56 5.751 -2.637 13.388 1.00 0.50 C ATOM 903 O VAL A 56 4.981 -3.594 13.334 1.00 0.58 O ATOM 904 CB VAL A 56 6.176 -0.512 11.988 1.00 0.46 C ATOM 905 CG1 VAL A 56 7.054 0.322 12.941 1.00 0.60 C ATOM 906 CG2 VAL A 56 6.414 0.003 10.560 1.00 0.49 C ATOM 0 H VAL A 56 4.871 -2.124 10.659 1.00 0.32 H new ATOM 0 HA VAL A 56 7.428 -2.261 12.111 1.00 0.38 H new ATOM 0 HB VAL A 56 5.137 -0.371 12.286 1.00 0.46 H new ATOM 0 HG11 VAL A 56 6.852 1.382 12.787 1.00 0.60 H new ATOM 0 HG12 VAL A 56 6.826 0.055 13.973 1.00 0.60 H new ATOM 0 HG13 VAL A 56 8.106 0.120 12.738 1.00 0.60 H new ATOM 0 HG21 VAL A 56 6.275 1.084 10.535 1.00 0.49 H new ATOM 0 HG22 VAL A 56 7.431 -0.240 10.250 1.00 0.49 H new ATOM 0 HG23 VAL A 56 5.705 -0.470 9.880 1.00 0.49 H new ATOM 916 N GLY A 57 6.099 -2.079 14.550 1.00 0.71 N ATOM 917 CA GLY A 57 5.328 -2.228 15.771 1.00 1.15 C ATOM 918 C GLY A 57 4.165 -1.234 15.747 1.00 2.76 C ATOM 919 O GLY A 57 3.186 -1.484 16.440 1.00 3.50 O ATOM 0 H GLY A 57 6.935 -1.506 14.663 1.00 0.71 H new ATOM 0 HA2 GLY A 57 4.951 -3.247 15.857 1.00 1.15 H new ATOM 0 HA3 GLY A 57 5.960 -2.048 16.640 1.00 1.15 H new