USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 SER OG : rot 180:sc= -0.185 USER MOD Set 1.2: A 44 THR OG1 : rot 102:sc= -1.27 USER MOD Set 2.1: A 15 GLN : amide:sc= 0.54 K(o=0.46,f=-1.8) USER MOD Set 2.2: A 55 THR OG1 : rot 180:sc= -0.0793 USER MOD Set 3.1: A 5 LYS NZ :NH3+ -143:sc= 0.104 (180deg=-0.628) USER MOD Set 3.2: A 67 TYR OH : rot -109:sc= -1.54 USER MOD Set 4.1: A 3 SER OG : rot 171:sc= -0.962 USER MOD Set 4.2: A 53 CYS SG : rot -150:sc= 0.206 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.692 USER MOD Single : A 10 CYS SG : rot 180:sc= 0.08 USER MOD Single : A 13 CYS SG : rot 170:sc= -1.33 USER MOD Single : A 14 THR OG1 : rot 49:sc= 0.677 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 70:sc= -4.92! USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= -0.499 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.894 X(o=-0.89,f=-0.69) USER MOD Single : A 40 SER OG : rot -116:sc= -0.948 USER MOD Single : A 47 CYS SG : rot -43:sc= 0.0711 USER MOD Single : A 50 CYS SG : rot -110:sc= -2.05 USER MOD Single : A 51 LYS NZ :NH3+ -150:sc= -0.0881 (180deg=-0.7) USER MOD Single : A 57 CYS SG : rot 180:sc= -1.01 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 4.109 -4.242 7.748 1.00 4.15 N ATOM 30 CA SER A 3 2.818 -3.943 7.152 1.00 2.63 C ATOM 31 C SER A 3 3.001 -3.497 5.701 1.00 2.76 C ATOM 32 O SER A 3 3.986 -3.857 5.057 1.00 4.46 O ATOM 33 CB SER A 3 2.080 -2.865 7.950 1.00 4.49 C ATOM 34 OG SER A 3 2.530 -1.554 7.618 1.00 6.38 O ATOM 0 HA SER A 3 2.214 -4.850 7.172 1.00 2.63 H new ATOM 0 HB2 SER A 3 1.010 -2.941 7.758 1.00 4.49 H new ATOM 0 HB3 SER A 3 2.226 -3.039 9.016 1.00 4.49 H new ATOM 0 HG SER A 3 1.939 -0.891 8.032 1.00 6.38 H new ATOM 40 N VAL A 4 2.038 -2.721 5.227 1.00 2.14 N ATOM 41 CA VAL A 4 2.081 -2.223 3.863 1.00 1.96 C ATOM 42 C VAL A 4 2.817 -3.232 2.979 1.00 1.51 C ATOM 43 O VAL A 4 3.816 -2.894 2.345 1.00 2.05 O ATOM 44 CB VAL A 4 2.714 -0.829 3.835 1.00 2.26 C ATOM 45 CG1 VAL A 4 1.982 0.124 4.780 1.00 2.65 C ATOM 46 CG2 VAL A 4 4.205 -0.898 4.170 1.00 3.09 C ATOM 0 H VAL A 4 1.223 -2.425 5.764 1.00 2.14 H new ATOM 0 HA VAL A 4 1.073 -2.116 3.463 1.00 1.96 H new ATOM 0 HB VAL A 4 2.616 -0.436 2.823 1.00 2.26 H new ATOM 0 HG11 VAL A 4 2.452 1.107 4.741 1.00 2.65 H new ATOM 0 HG12 VAL A 4 0.939 0.208 4.476 1.00 2.65 H new ATOM 0 HG13 VAL A 4 2.033 -0.262 5.798 1.00 2.65 H new ATOM 0 HG21 VAL A 4 4.631 0.105 4.143 1.00 3.09 H new ATOM 0 HG22 VAL A 4 4.335 -1.321 5.166 1.00 3.09 H new ATOM 0 HG23 VAL A 4 4.713 -1.527 3.440 1.00 3.09 H new ATOM 56 N LYS A 5 2.295 -4.449 2.966 1.00 1.29 N ATOM 57 CA LYS A 5 2.891 -5.509 2.170 1.00 1.13 C ATOM 58 C LYS A 5 2.853 -5.115 0.692 1.00 0.96 C ATOM 59 O LYS A 5 2.289 -4.082 0.337 1.00 1.31 O ATOM 60 CB LYS A 5 2.211 -6.848 2.467 1.00 1.70 C ATOM 61 CG LYS A 5 0.696 -6.677 2.595 1.00 4.39 C ATOM 62 CD LYS A 5 -0.046 -7.840 1.933 1.00 5.73 C ATOM 63 CE LYS A 5 0.187 -9.145 2.697 1.00 6.06 C ATOM 64 NZ LYS A 5 -0.778 -10.179 2.263 1.00 8.03 N ATOM 0 H LYS A 5 1.467 -4.725 3.493 1.00 1.29 H new ATOM 0 HA LYS A 5 3.939 -5.643 2.437 1.00 1.13 H new ATOM 0 HB2 LYS A 5 2.434 -7.558 1.671 1.00 1.70 H new ATOM 0 HB3 LYS A 5 2.613 -7.267 3.390 1.00 1.70 H new ATOM 0 HG2 LYS A 5 0.421 -6.618 3.648 1.00 4.39 H new ATOM 0 HG3 LYS A 5 0.392 -5.738 2.133 1.00 4.39 H new ATOM 0 HD2 LYS A 5 -1.113 -7.621 1.896 1.00 5.73 H new ATOM 0 HD3 LYS A 5 0.292 -7.952 0.903 1.00 5.73 H new ATOM 0 HE2 LYS A 5 1.205 -9.495 2.528 1.00 6.06 H new ATOM 0 HE3 LYS A 5 0.084 -8.970 3.768 1.00 6.06 H new ATOM 0 HZ1 LYS A 5 -1.064 -10.753 3.082 1.00 8.03 H new ATOM 0 HZ2 LYS A 5 -1.616 -9.721 1.852 1.00 8.03 H new ATOM 0 HZ3 LYS A 5 -0.333 -10.791 1.550 1.00 8.03 H new ATOM 78 N ILE A 6 3.461 -5.959 -0.128 1.00 1.05 N ATOM 79 CA ILE A 6 3.504 -5.712 -1.559 1.00 1.17 C ATOM 80 C ILE A 6 2.504 -6.632 -2.262 1.00 1.02 C ATOM 81 O ILE A 6 2.897 -7.592 -2.924 1.00 1.37 O ATOM 82 CB ILE A 6 4.935 -5.844 -2.083 1.00 1.62 C ATOM 83 CG1 ILE A 6 5.839 -4.760 -1.492 1.00 1.72 C ATOM 84 CG2 ILE A 6 4.962 -5.841 -3.613 1.00 2.22 C ATOM 85 CD1 ILE A 6 6.512 -5.247 -0.208 1.00 1.96 C ATOM 0 H ILE A 6 3.928 -6.815 0.171 1.00 1.05 H new ATOM 0 HA ILE A 6 3.203 -4.688 -1.778 1.00 1.17 H new ATOM 0 HB ILE A 6 5.330 -6.806 -1.756 1.00 1.62 H new ATOM 0 HG12 ILE A 6 6.599 -4.478 -2.221 1.00 1.72 H new ATOM 0 HG13 ILE A 6 5.252 -3.866 -1.282 1.00 1.72 H new ATOM 0 HG21 ILE A 6 5.991 -5.936 -3.959 1.00 2.22 H new ATOM 0 HG22 ILE A 6 4.374 -6.678 -3.989 1.00 2.22 H new ATOM 0 HG23 ILE A 6 4.540 -4.906 -3.983 1.00 2.22 H new ATOM 0 HD11 ILE A 6 7.149 -4.457 0.191 1.00 1.96 H new ATOM 0 HD12 ILE A 6 5.750 -5.505 0.527 1.00 1.96 H new ATOM 0 HD13 ILE A 6 7.118 -6.126 -0.426 1.00 1.96 H new ATOM 97 N TYR A 7 1.231 -6.307 -2.094 1.00 0.78 N ATOM 98 CA TYR A 7 0.171 -7.094 -2.705 1.00 0.66 C ATOM 99 C TYR A 7 -0.811 -6.196 -3.461 1.00 0.56 C ATOM 100 O TYR A 7 -0.786 -4.976 -3.309 1.00 0.60 O ATOM 101 CB TYR A 7 -0.565 -7.776 -1.550 1.00 0.76 C ATOM 102 CG TYR A 7 0.011 -9.140 -1.165 1.00 1.16 C ATOM 103 CD1 TYR A 7 1.325 -9.244 -0.759 1.00 1.80 C ATOM 104 CD2 TYR A 7 -0.785 -10.266 -1.223 1.00 2.54 C ATOM 105 CE1 TYR A 7 1.868 -10.528 -0.395 1.00 2.03 C ATOM 106 CE2 TYR A 7 -0.243 -11.550 -0.860 1.00 2.94 C ATOM 107 CZ TYR A 7 1.057 -11.617 -0.464 1.00 2.07 C ATOM 108 OH TYR A 7 1.568 -12.830 -0.121 1.00 2.54 O ATOM 0 H TYR A 7 0.909 -5.510 -1.544 1.00 0.78 H new ATOM 0 HA TYR A 7 0.584 -7.808 -3.418 1.00 0.66 H new ATOM 0 HB2 TYR A 7 -0.537 -7.122 -0.678 1.00 0.76 H new ATOM 0 HB3 TYR A 7 -1.613 -7.899 -1.823 1.00 0.76 H new ATOM 0 HD1 TYR A 7 1.947 -8.362 -0.714 1.00 1.80 H new ATOM 0 HD2 TYR A 7 -1.814 -10.184 -1.541 1.00 2.54 H new ATOM 0 HE1 TYR A 7 2.895 -10.623 -0.075 1.00 2.03 H new ATOM 0 HE2 TYR A 7 -0.854 -12.439 -0.901 1.00 2.94 H new ATOM 0 HH TYR A 7 0.875 -13.516 -0.217 1.00 2.54 H new ATOM 118 N ASP A 8 -1.652 -6.836 -4.260 1.00 0.50 N ATOM 119 CA ASP A 8 -2.641 -6.112 -5.040 1.00 0.45 C ATOM 120 C ASP A 8 -3.918 -5.952 -4.215 1.00 0.54 C ATOM 121 O ASP A 8 -5.021 -6.131 -4.731 1.00 0.68 O ATOM 122 CB ASP A 8 -2.996 -6.871 -6.321 1.00 0.47 C ATOM 123 CG ASP A 8 -3.450 -8.317 -6.110 1.00 0.77 C ATOM 124 OD1 ASP A 8 -2.562 -9.158 -5.853 1.00 2.02 O ATOM 125 OD2 ASP A 8 -4.674 -8.548 -6.211 1.00 1.66 O ATOM 0 H ASP A 8 -1.669 -7.848 -4.384 1.00 0.50 H new ATOM 0 HA ASP A 8 -2.219 -5.141 -5.302 1.00 0.45 H new ATOM 0 HB2 ASP A 8 -3.787 -6.329 -6.839 1.00 0.47 H new ATOM 0 HB3 ASP A 8 -2.127 -6.871 -6.978 1.00 0.47 H new ATOM 130 N THR A 9 -3.729 -5.618 -2.948 1.00 0.57 N ATOM 131 CA THR A 9 -4.853 -5.432 -2.045 1.00 0.68 C ATOM 132 C THR A 9 -5.289 -3.967 -2.033 1.00 0.64 C ATOM 133 O THR A 9 -4.766 -3.165 -1.261 1.00 0.67 O ATOM 134 CB THR A 9 -4.445 -5.957 -0.667 1.00 0.83 C ATOM 135 OG1 THR A 9 -5.437 -5.432 0.212 1.00 0.88 O ATOM 136 CG2 THR A 9 -3.139 -5.337 -0.167 1.00 0.99 C ATOM 0 H THR A 9 -2.813 -5.471 -2.524 1.00 0.57 H new ATOM 0 HA THR A 9 -5.725 -5.995 -2.377 1.00 0.68 H new ATOM 0 HB THR A 9 -4.339 -7.041 -0.709 1.00 0.83 H new ATOM 0 HG1 THR A 9 -5.250 -5.725 1.128 1.00 0.88 H new ATOM 0 HG21 THR A 9 -2.895 -5.744 0.814 1.00 0.99 H new ATOM 0 HG22 THR A 9 -2.335 -5.569 -0.866 1.00 0.99 H new ATOM 0 HG23 THR A 9 -3.254 -4.256 -0.093 1.00 0.99 H new ATOM 144 N CYS A 10 -6.247 -3.660 -2.897 1.00 0.61 N ATOM 145 CA CYS A 10 -6.760 -2.304 -2.995 1.00 0.61 C ATOM 146 C CYS A 10 -8.172 -2.366 -3.583 1.00 0.67 C ATOM 147 O CYS A 10 -8.478 -3.255 -4.377 1.00 0.90 O ATOM 148 CB CYS A 10 -5.837 -1.407 -3.822 1.00 0.54 C ATOM 149 SG CYS A 10 -6.202 0.382 -3.708 1.00 0.59 S ATOM 0 H CYS A 10 -6.681 -4.327 -3.535 1.00 0.61 H new ATOM 0 HA CYS A 10 -6.799 -1.855 -2.002 1.00 0.61 H new ATOM 0 HB2 CYS A 10 -4.809 -1.575 -3.502 1.00 0.54 H new ATOM 0 HB3 CYS A 10 -5.899 -1.710 -4.867 1.00 0.54 H new ATOM 0 HG CYS A 10 -5.360 1.044 -4.444 1.00 0.59 H new ATOM 154 N ILE A 11 -8.993 -1.411 -3.171 1.00 0.58 N ATOM 155 CA ILE A 11 -10.364 -1.346 -3.647 1.00 0.66 C ATOM 156 C ILE A 11 -10.523 -0.134 -4.565 1.00 0.71 C ATOM 157 O ILE A 11 -11.453 -0.076 -5.368 1.00 0.90 O ATOM 158 CB ILE A 11 -11.341 -1.359 -2.470 1.00 0.70 C ATOM 159 CG1 ILE A 11 -11.219 -0.078 -1.642 1.00 0.77 C ATOM 160 CG2 ILE A 11 -11.152 -2.614 -1.614 1.00 0.88 C ATOM 161 CD1 ILE A 11 -12.321 0.918 -2.009 1.00 1.43 C ATOM 0 H ILE A 11 -8.735 -0.676 -2.513 1.00 0.58 H new ATOM 0 HA ILE A 11 -10.604 -2.229 -4.240 1.00 0.66 H new ATOM 0 HB ILE A 11 -12.355 -1.390 -2.869 1.00 0.70 H new ATOM 0 HG12 ILE A 11 -11.280 -0.319 -0.581 1.00 0.77 H new ATOM 0 HG13 ILE A 11 -10.242 0.376 -1.810 1.00 0.77 H new ATOM 0 HG21 ILE A 11 -11.859 -2.598 -0.784 1.00 0.88 H new ATOM 0 HG22 ILE A 11 -11.328 -3.500 -2.224 1.00 0.88 H new ATOM 0 HG23 ILE A 11 -10.135 -2.638 -1.224 1.00 0.88 H new ATOM 0 HD11 ILE A 11 -12.212 1.820 -1.406 1.00 1.43 H new ATOM 0 HD12 ILE A 11 -12.242 1.176 -3.065 1.00 1.43 H new ATOM 0 HD13 ILE A 11 -13.296 0.469 -1.817 1.00 1.43 H new ATOM 173 N GLY A 12 -9.601 0.807 -4.416 1.00 0.82 N ATOM 174 CA GLY A 12 -9.628 2.016 -5.222 1.00 1.14 C ATOM 175 C GLY A 12 -9.762 3.259 -4.341 1.00 1.25 C ATOM 176 O GLY A 12 -10.398 4.237 -4.733 1.00 1.56 O ATOM 0 H GLY A 12 -8.831 0.756 -3.749 1.00 0.82 H new ATOM 0 HA2 GLY A 12 -8.716 2.083 -5.815 1.00 1.14 H new ATOM 0 HA3 GLY A 12 -10.461 1.971 -5.923 1.00 1.14 H new ATOM 180 N CYS A 13 -9.152 3.183 -3.167 1.00 1.16 N ATOM 181 CA CYS A 13 -9.196 4.289 -2.227 1.00 1.37 C ATOM 182 C CYS A 13 -7.781 4.852 -2.081 1.00 1.48 C ATOM 183 O CYS A 13 -6.822 4.269 -2.587 1.00 1.67 O ATOM 184 CB CYS A 13 -9.784 3.865 -0.880 1.00 1.26 C ATOM 185 SG CYS A 13 -8.644 4.034 0.542 1.00 1.12 S ATOM 0 H CYS A 13 -8.624 2.371 -2.846 1.00 1.16 H new ATOM 0 HA CYS A 13 -9.858 5.067 -2.608 1.00 1.37 H new ATOM 0 HB2 CYS A 13 -10.676 4.460 -0.685 1.00 1.26 H new ATOM 0 HB3 CYS A 13 -10.104 2.825 -0.950 1.00 1.26 H new ATOM 0 HG CYS A 13 -9.302 3.855 1.649 1.00 1.12 H new ATOM 190 N THR A 14 -7.694 5.978 -1.388 1.00 1.60 N ATOM 191 CA THR A 14 -6.412 6.625 -1.170 1.00 1.75 C ATOM 192 C THR A 14 -6.228 6.957 0.313 1.00 1.48 C ATOM 193 O THR A 14 -6.280 8.123 0.703 1.00 2.01 O ATOM 194 CB THR A 14 -6.340 7.852 -2.081 1.00 2.56 C ATOM 195 OG1 THR A 14 -7.421 8.672 -1.644 1.00 2.60 O ATOM 196 CG2 THR A 14 -6.686 7.523 -3.535 1.00 3.98 C ATOM 0 H THR A 14 -8.491 6.459 -0.970 1.00 1.60 H new ATOM 0 HA THR A 14 -5.586 5.963 -1.428 1.00 1.75 H new ATOM 0 HB THR A 14 -5.339 8.281 -2.034 1.00 2.56 H new ATOM 0 HG1 THR A 14 -7.392 8.759 -0.668 1.00 2.60 H new ATOM 0 HG21 THR A 14 -6.620 8.428 -4.139 1.00 3.98 H new ATOM 0 HG22 THR A 14 -5.985 6.780 -3.917 1.00 3.98 H new ATOM 0 HG23 THR A 14 -7.700 7.126 -3.587 1.00 3.98 H new ATOM 204 N GLN A 15 -6.018 5.911 1.099 1.00 1.02 N ATOM 205 CA GLN A 15 -5.826 6.078 2.530 1.00 1.01 C ATOM 206 C GLN A 15 -4.389 5.724 2.917 1.00 1.21 C ATOM 207 O GLN A 15 -3.730 6.479 3.631 1.00 2.87 O ATOM 208 CB GLN A 15 -6.829 5.235 3.319 1.00 1.03 C ATOM 209 CG GLN A 15 -6.514 3.743 3.189 1.00 1.05 C ATOM 210 CD GLN A 15 -7.611 2.893 3.834 1.00 1.11 C ATOM 211 OE1 GLN A 15 -8.737 3.323 4.020 1.00 1.29 O ATOM 212 NE2 GLN A 15 -7.219 1.665 4.164 1.00 1.05 N ATOM 0 H GLN A 15 -5.977 4.946 0.772 1.00 1.02 H new ATOM 0 HA GLN A 15 -6.003 7.124 2.781 1.00 1.01 H new ATOM 0 HB2 GLN A 15 -6.806 5.525 4.369 1.00 1.03 H new ATOM 0 HB3 GLN A 15 -7.838 5.430 2.956 1.00 1.03 H new ATOM 0 HG2 GLN A 15 -6.416 3.479 2.136 1.00 1.05 H new ATOM 0 HG3 GLN A 15 -5.556 3.527 3.662 1.00 1.05 H new ATOM 0 HE21 GLN A 15 -6.260 1.369 3.980 1.00 1.05 H new ATOM 0 HE22 GLN A 15 -7.877 1.020 4.601 1.00 1.05 H new ATOM 221 N CYS A 16 -3.943 4.575 2.429 1.00 1.11 N ATOM 222 CA CYS A 16 -2.596 4.113 2.715 1.00 0.80 C ATOM 223 C CYS A 16 -1.632 4.823 1.762 1.00 0.77 C ATOM 224 O CYS A 16 -0.466 4.444 1.658 1.00 1.03 O ATOM 225 CB CYS A 16 -2.486 2.590 2.609 1.00 0.60 C ATOM 226 SG CYS A 16 -2.417 1.942 0.899 1.00 0.57 S ATOM 0 H CYS A 16 -4.491 3.951 1.837 1.00 1.11 H new ATOM 0 HA CYS A 16 -2.335 4.360 3.744 1.00 0.80 H new ATOM 0 HB2 CYS A 16 -1.591 2.267 3.141 1.00 0.60 H new ATOM 0 HB3 CYS A 16 -3.339 2.142 3.118 1.00 0.60 H new ATOM 0 HG CYS A 16 -2.323 0.646 0.930 1.00 0.57 H new ATOM 231 N VAL A 17 -2.154 5.838 1.090 1.00 0.76 N ATOM 232 CA VAL A 17 -1.354 6.603 0.149 1.00 0.77 C ATOM 233 C VAL A 17 -1.207 8.038 0.661 1.00 0.79 C ATOM 234 O VAL A 17 -0.650 8.892 -0.028 1.00 0.92 O ATOM 235 CB VAL A 17 -1.974 6.526 -1.248 1.00 0.85 C ATOM 236 CG1 VAL A 17 -0.975 6.975 -2.316 1.00 1.04 C ATOM 237 CG2 VAL A 17 -2.494 5.118 -1.540 1.00 1.04 C ATOM 0 H VAL A 17 -3.122 6.149 1.178 1.00 0.76 H new ATOM 0 HA VAL A 17 -0.352 6.183 0.068 1.00 0.77 H new ATOM 0 HB VAL A 17 -2.823 7.208 -1.276 1.00 0.85 H new ATOM 0 HG11 VAL A 17 -1.440 6.911 -3.300 1.00 1.04 H new ATOM 0 HG12 VAL A 17 -0.675 8.005 -2.123 1.00 1.04 H new ATOM 0 HG13 VAL A 17 -0.097 6.330 -2.287 1.00 1.04 H new ATOM 0 HG21 VAL A 17 -2.930 5.091 -2.539 1.00 1.04 H new ATOM 0 HG22 VAL A 17 -1.670 4.407 -1.484 1.00 1.04 H new ATOM 0 HG23 VAL A 17 -3.254 4.851 -0.806 1.00 1.04 H new ATOM 247 N ARG A 18 -1.718 8.258 1.863 1.00 0.74 N ATOM 248 CA ARG A 18 -1.650 9.575 2.474 1.00 0.77 C ATOM 249 C ARG A 18 -0.843 9.517 3.772 1.00 0.67 C ATOM 250 O ARG A 18 0.111 10.274 3.950 1.00 0.68 O ATOM 251 CB ARG A 18 -3.050 10.115 2.776 1.00 0.91 C ATOM 252 CG ARG A 18 -3.415 11.255 1.823 1.00 1.06 C ATOM 253 CD ARG A 18 -3.897 10.711 0.476 1.00 1.08 C ATOM 254 NE ARG A 18 -3.162 11.368 -0.627 1.00 1.19 N ATOM 255 CZ ARG A 18 -3.620 11.467 -1.883 1.00 1.66 C ATOM 256 NH1 ARG A 18 -4.816 10.950 -2.201 1.00 2.51 N ATOM 257 NH2 ARG A 18 -2.884 12.079 -2.819 1.00 1.80 N ATOM 0 H ARG A 18 -2.181 7.547 2.430 1.00 0.74 H new ATOM 0 HA ARG A 18 -1.159 10.244 1.767 1.00 0.77 H new ATOM 0 HB2 ARG A 18 -3.781 9.312 2.685 1.00 0.91 H new ATOM 0 HB3 ARG A 18 -3.093 10.469 3.806 1.00 0.91 H new ATOM 0 HG2 ARG A 18 -4.195 11.872 2.270 1.00 1.06 H new ATOM 0 HG3 ARG A 18 -2.548 11.898 1.670 1.00 1.06 H new ATOM 0 HD2 ARG A 18 -3.744 9.633 0.434 1.00 1.08 H new ATOM 0 HD3 ARG A 18 -4.967 10.886 0.366 1.00 1.08 H new ATOM 0 HE ARG A 18 -2.249 11.771 -0.419 1.00 1.19 H new ATOM 0 HH11 ARG A 18 -5.375 10.482 -1.488 1.00 2.51 H new ATOM 0 HH12 ARG A 18 -5.166 11.024 -3.156 1.00 2.51 H new ATOM 0 HH21 ARG A 18 -1.974 12.470 -2.577 1.00 1.80 H new ATOM 0 HH22 ARG A 18 -3.233 12.154 -3.774 1.00 1.80 H new ATOM 271 N ALA A 19 -1.254 8.611 4.647 1.00 0.68 N ATOM 272 CA ALA A 19 -0.581 8.444 5.924 1.00 0.70 C ATOM 273 C ALA A 19 0.795 7.818 5.692 1.00 0.69 C ATOM 274 O ALA A 19 0.930 6.596 5.681 1.00 1.76 O ATOM 275 CB ALA A 19 -1.455 7.603 6.857 1.00 0.84 C ATOM 0 H ALA A 19 -2.045 7.985 4.497 1.00 0.68 H new ATOM 0 HA ALA A 19 -0.427 9.410 6.405 1.00 0.70 H new ATOM 0 HB1 ALA A 19 -0.950 7.478 7.815 1.00 0.84 H new ATOM 0 HB2 ALA A 19 -2.409 8.106 7.013 1.00 0.84 H new ATOM 0 HB3 ALA A 19 -1.630 6.625 6.409 1.00 0.84 H new ATOM 281 N CYS A 20 1.782 8.683 5.513 1.00 0.97 N ATOM 282 CA CYS A 20 3.143 8.229 5.282 1.00 0.79 C ATOM 283 C CYS A 20 4.040 9.459 5.127 1.00 0.94 C ATOM 284 O CYS A 20 4.033 10.110 4.084 1.00 1.14 O ATOM 285 CB CYS A 20 3.232 7.302 4.069 1.00 0.69 C ATOM 286 SG CYS A 20 4.902 6.633 3.735 1.00 0.63 S ATOM 0 H CYS A 20 1.667 9.696 5.523 1.00 0.97 H new ATOM 0 HA CYS A 20 3.481 7.639 6.134 1.00 0.79 H new ATOM 0 HB2 CYS A 20 2.545 6.469 4.215 1.00 0.69 H new ATOM 0 HB3 CYS A 20 2.891 7.846 3.188 1.00 0.69 H new ATOM 0 HG CYS A 20 5.221 5.780 4.663 1.00 0.63 H new ATOM 291 N PRO A 21 4.811 9.749 6.210 1.00 0.95 N ATOM 292 CA PRO A 21 5.711 10.889 6.205 1.00 1.17 C ATOM 293 C PRO A 21 6.950 10.604 5.355 1.00 1.20 C ATOM 294 O PRO A 21 7.314 11.404 4.494 1.00 1.47 O ATOM 295 CB PRO A 21 6.038 11.139 7.668 1.00 1.24 C ATOM 296 CG PRO A 21 5.685 9.853 8.399 1.00 1.06 C ATOM 297 CD PRO A 21 4.844 9.000 7.464 1.00 0.87 C ATOM 0 HA PRO A 21 5.265 11.776 5.754 1.00 1.17 H new ATOM 0 HB2 PRO A 21 7.092 11.385 7.796 1.00 1.24 H new ATOM 0 HB3 PRO A 21 5.465 11.980 8.058 1.00 1.24 H new ATOM 0 HG2 PRO A 21 6.590 9.320 8.692 1.00 1.06 H new ATOM 0 HG3 PRO A 21 5.134 10.073 9.314 1.00 1.06 H new ATOM 0 HD2 PRO A 21 5.284 8.013 7.324 1.00 0.87 H new ATOM 0 HD3 PRO A 21 3.840 8.848 7.861 1.00 0.87 H new ATOM 305 N LEU A 22 7.565 9.462 5.627 1.00 1.16 N ATOM 306 CA LEU A 22 8.758 9.062 4.898 1.00 1.28 C ATOM 307 C LEU A 22 8.418 8.922 3.412 1.00 1.34 C ATOM 308 O LEU A 22 9.307 8.965 2.563 1.00 2.05 O ATOM 309 CB LEU A 22 9.363 7.800 5.513 1.00 1.31 C ATOM 310 CG LEU A 22 10.279 8.013 6.719 1.00 1.33 C ATOM 311 CD1 LEU A 22 9.705 7.342 7.970 1.00 1.76 C ATOM 312 CD2 LEU A 22 11.703 7.541 6.418 1.00 1.64 C ATOM 0 H LEU A 22 7.260 8.801 6.342 1.00 1.16 H new ATOM 0 HA LEU A 22 9.530 9.828 4.978 1.00 1.28 H new ATOM 0 HB2 LEU A 22 8.549 7.140 5.813 1.00 1.31 H new ATOM 0 HB3 LEU A 22 9.928 7.279 4.740 1.00 1.31 H new ATOM 0 HG LEU A 22 10.331 9.083 6.922 1.00 1.33 H new ATOM 0 HD11 LEU A 22 10.376 7.509 8.813 1.00 1.76 H new ATOM 0 HD12 LEU A 22 8.727 7.768 8.195 1.00 1.76 H new ATOM 0 HD13 LEU A 22 9.603 6.271 7.794 1.00 1.76 H new ATOM 0 HD21 LEU A 22 12.333 7.704 7.292 1.00 1.64 H new ATOM 0 HD22 LEU A 22 11.690 6.479 6.173 1.00 1.64 H new ATOM 0 HD23 LEU A 22 12.102 8.103 5.574 1.00 1.64 H new ATOM 324 N ASP A 23 7.131 8.757 3.145 1.00 1.24 N ATOM 325 CA ASP A 23 6.664 8.610 1.778 1.00 1.32 C ATOM 326 C ASP A 23 7.314 7.374 1.152 1.00 1.26 C ATOM 327 O ASP A 23 8.271 7.491 0.389 1.00 1.65 O ATOM 328 CB ASP A 23 7.046 9.825 0.931 1.00 1.71 C ATOM 329 CG ASP A 23 6.055 10.989 0.987 1.00 2.80 C ATOM 330 OD1 ASP A 23 5.609 11.303 2.111 1.00 4.06 O ATOM 331 OD2 ASP A 23 5.765 11.539 -0.099 1.00 3.09 O ATOM 0 H ASP A 23 6.397 8.722 3.853 1.00 1.24 H new ATOM 0 HA ASP A 23 5.578 8.514 1.801 1.00 1.32 H new ATOM 0 HB2 ASP A 23 8.023 10.183 1.256 1.00 1.71 H new ATOM 0 HB3 ASP A 23 7.152 9.507 -0.106 1.00 1.71 H new ATOM 336 N VAL A 24 6.766 6.218 1.497 1.00 1.01 N ATOM 337 CA VAL A 24 7.281 4.961 0.978 1.00 1.20 C ATOM 338 C VAL A 24 6.241 4.336 0.047 1.00 1.24 C ATOM 339 O VAL A 24 6.593 3.725 -0.961 1.00 1.95 O ATOM 340 CB VAL A 24 7.679 4.042 2.135 1.00 1.25 C ATOM 341 CG1 VAL A 24 6.451 3.605 2.936 1.00 1.96 C ATOM 342 CG2 VAL A 24 8.462 2.830 1.626 1.00 2.06 C ATOM 0 H VAL A 24 5.971 6.125 2.129 1.00 1.01 H new ATOM 0 HA VAL A 24 8.183 5.130 0.390 1.00 1.20 H new ATOM 0 HB VAL A 24 8.330 4.606 2.803 1.00 1.25 H new ATOM 0 HG11 VAL A 24 6.762 2.953 3.752 1.00 1.96 H new ATOM 0 HG12 VAL A 24 5.951 4.484 3.344 1.00 1.96 H new ATOM 0 HG13 VAL A 24 5.764 3.067 2.283 1.00 1.96 H new ATOM 0 HG21 VAL A 24 8.733 2.192 2.467 1.00 2.06 H new ATOM 0 HG22 VAL A 24 7.845 2.265 0.927 1.00 2.06 H new ATOM 0 HG23 VAL A 24 9.367 3.168 1.120 1.00 2.06 H new ATOM 352 N LEU A 25 4.981 4.509 0.418 1.00 0.99 N ATOM 353 CA LEU A 25 3.887 3.968 -0.371 1.00 0.96 C ATOM 354 C LEU A 25 3.810 4.714 -1.705 1.00 1.03 C ATOM 355 O LEU A 25 3.753 5.942 -1.732 1.00 1.60 O ATOM 356 CB LEU A 25 2.583 4.000 0.428 1.00 0.92 C ATOM 357 CG LEU A 25 2.568 3.180 1.720 1.00 0.83 C ATOM 358 CD1 LEU A 25 2.523 4.093 2.947 1.00 1.03 C ATOM 359 CD2 LEU A 25 1.419 2.171 1.715 1.00 0.91 C ATOM 0 H LEU A 25 4.693 5.016 1.255 1.00 0.99 H new ATOM 0 HA LEU A 25 4.066 2.918 -0.602 1.00 0.96 H new ATOM 0 HB2 LEU A 25 2.358 5.037 0.677 1.00 0.92 H new ATOM 0 HB3 LEU A 25 1.778 3.644 -0.214 1.00 0.92 H new ATOM 0 HG LEU A 25 3.496 2.611 1.775 1.00 0.83 H new ATOM 0 HD11 LEU A 25 2.513 3.486 3.852 1.00 1.03 H new ATOM 0 HD12 LEU A 25 3.401 4.738 2.953 1.00 1.03 H new ATOM 0 HD13 LEU A 25 1.622 4.706 2.911 1.00 1.03 H new ATOM 0 HD21 LEU A 25 1.431 1.601 2.644 1.00 0.91 H new ATOM 0 HD22 LEU A 25 0.470 2.700 1.626 1.00 0.91 H new ATOM 0 HD23 LEU A 25 1.536 1.491 0.871 1.00 0.91 H new ATOM 371 N GLU A 26 3.810 3.940 -2.781 1.00 0.60 N ATOM 372 CA GLU A 26 3.740 4.510 -4.114 1.00 0.68 C ATOM 373 C GLU A 26 2.744 3.731 -4.975 1.00 0.50 C ATOM 374 O GLU A 26 2.010 2.884 -4.467 1.00 0.46 O ATOM 375 CB GLU A 26 5.122 4.542 -4.770 1.00 0.95 C ATOM 376 CG GLU A 26 6.106 5.366 -3.937 1.00 1.10 C ATOM 377 CD GLU A 26 6.332 6.745 -4.560 1.00 1.23 C ATOM 378 OE1 GLU A 26 5.326 7.470 -4.715 1.00 1.73 O ATOM 379 OE2 GLU A 26 7.507 7.043 -4.866 1.00 2.23 O ATOM 0 H GLU A 26 3.857 2.921 -2.755 1.00 0.60 H new ATOM 0 HA GLU A 26 3.389 5.539 -4.029 1.00 0.68 H new ATOM 0 HB2 GLU A 26 5.498 3.525 -4.883 1.00 0.95 H new ATOM 0 HB3 GLU A 26 5.043 4.966 -5.771 1.00 0.95 H new ATOM 0 HG2 GLU A 26 5.723 5.480 -2.923 1.00 1.10 H new ATOM 0 HG3 GLU A 26 7.056 4.837 -3.862 1.00 1.10 H new ATOM 386 N MET A 27 2.747 4.047 -6.261 1.00 0.61 N ATOM 387 CA MET A 27 1.853 3.387 -7.197 1.00 0.51 C ATOM 388 C MET A 27 2.596 2.326 -8.011 1.00 0.44 C ATOM 389 O MET A 27 3.681 2.583 -8.530 1.00 0.50 O ATOM 390 CB MET A 27 1.247 4.425 -8.143 1.00 0.57 C ATOM 391 CG MET A 27 2.335 5.303 -8.763 1.00 1.08 C ATOM 392 SD MET A 27 1.696 6.142 -10.203 1.00 1.87 S ATOM 393 CE MET A 27 3.104 6.003 -11.292 1.00 2.73 C ATOM 0 H MET A 27 3.355 4.752 -6.678 1.00 0.61 H new ATOM 0 HA MET A 27 1.063 2.895 -6.630 1.00 0.51 H new ATOM 0 HB2 MET A 27 0.688 3.921 -8.932 1.00 0.57 H new ATOM 0 HB3 MET A 27 0.538 5.049 -7.598 1.00 0.57 H new ATOM 0 HG2 MET A 27 2.685 6.032 -8.033 1.00 1.08 H new ATOM 0 HG3 MET A 27 3.194 4.691 -9.040 1.00 1.08 H new ATOM 0 HE1 MET A 27 2.875 6.479 -12.245 1.00 2.73 H new ATOM 0 HE2 MET A 27 3.965 6.494 -10.838 1.00 2.73 H new ATOM 0 HE3 MET A 27 3.333 4.950 -11.458 1.00 2.73 H new ATOM 403 N VAL A 28 1.982 1.155 -8.097 1.00 0.42 N ATOM 404 CA VAL A 28 2.570 0.053 -8.839 1.00 0.44 C ATOM 405 C VAL A 28 1.632 -0.350 -9.977 1.00 0.44 C ATOM 406 O VAL A 28 0.461 0.027 -9.983 1.00 0.47 O ATOM 407 CB VAL A 28 2.893 -1.103 -7.892 1.00 0.51 C ATOM 408 CG1 VAL A 28 3.808 -0.642 -6.755 1.00 0.84 C ATOM 409 CG2 VAL A 28 1.613 -1.735 -7.343 1.00 0.58 C ATOM 0 H VAL A 28 1.082 0.945 -7.665 1.00 0.42 H new ATOM 0 HA VAL A 28 3.514 0.359 -9.290 1.00 0.44 H new ATOM 0 HB VAL A 28 3.425 -1.864 -8.462 1.00 0.51 H new ATOM 0 HG11 VAL A 28 4.022 -1.484 -6.096 1.00 0.84 H new ATOM 0 HG12 VAL A 28 4.741 -0.260 -7.171 1.00 0.84 H new ATOM 0 HG13 VAL A 28 3.314 0.147 -6.187 1.00 0.84 H new ATOM 0 HG21 VAL A 28 1.871 -2.555 -6.672 1.00 0.58 H new ATOM 0 HG22 VAL A 28 1.042 -0.984 -6.796 1.00 0.58 H new ATOM 0 HG23 VAL A 28 1.013 -2.117 -8.169 1.00 0.58 H new ATOM 419 N PRO A 29 2.194 -1.131 -10.938 1.00 0.55 N ATOM 420 CA PRO A 29 1.418 -1.591 -12.078 1.00 0.67 C ATOM 421 C PRO A 29 0.464 -2.715 -11.675 1.00 0.62 C ATOM 422 O PRO A 29 0.898 -3.819 -11.353 1.00 0.70 O ATOM 423 CB PRO A 29 2.450 -2.028 -13.105 1.00 0.87 C ATOM 424 CG PRO A 29 3.744 -2.234 -12.334 1.00 0.86 C ATOM 425 CD PRO A 29 3.577 -1.597 -10.963 1.00 0.66 C ATOM 0 HA PRO A 29 0.771 -0.815 -12.487 1.00 0.67 H new ATOM 0 HB2 PRO A 29 2.141 -2.947 -13.602 1.00 0.87 H new ATOM 0 HB3 PRO A 29 2.574 -1.272 -13.881 1.00 0.87 H new ATOM 0 HG2 PRO A 29 3.965 -3.297 -12.237 1.00 0.86 H new ATOM 0 HG3 PRO A 29 4.581 -1.782 -12.866 1.00 0.86 H new ATOM 0 HD2 PRO A 29 3.767 -2.316 -10.166 1.00 0.66 H new ATOM 0 HD3 PRO A 29 4.276 -0.772 -10.822 1.00 0.66 H new ATOM 433 N TRP A 30 -0.823 -2.395 -11.705 1.00 0.62 N ATOM 434 CA TRP A 30 -1.844 -3.364 -11.347 1.00 0.58 C ATOM 435 C TRP A 30 -2.861 -3.422 -12.488 1.00 0.78 C ATOM 436 O TRP A 30 -2.787 -2.637 -13.431 1.00 1.42 O ATOM 437 CB TRP A 30 -2.477 -3.020 -9.997 1.00 0.47 C ATOM 438 CG TRP A 30 -3.592 -3.977 -9.571 1.00 0.47 C ATOM 439 CD1 TRP A 30 -4.877 -3.689 -9.325 1.00 0.53 C ATOM 440 CD2 TRP A 30 -3.467 -5.397 -9.349 1.00 0.45 C ATOM 441 NE1 TRP A 30 -5.588 -4.815 -8.962 1.00 0.53 N ATOM 442 CE2 TRP A 30 -4.703 -5.887 -8.976 1.00 0.48 C ATOM 443 CE3 TRP A 30 -2.348 -6.241 -9.457 1.00 0.47 C ATOM 444 CZ2 TRP A 30 -4.937 -7.236 -8.684 1.00 0.51 C ATOM 445 CZ3 TRP A 30 -2.598 -7.586 -9.162 1.00 0.53 C ATOM 446 CH2 TRP A 30 -3.836 -8.095 -8.787 1.00 0.54 C ATOM 0 H TRP A 30 -1.181 -1.478 -11.972 1.00 0.62 H new ATOM 0 HA TRP A 30 -1.408 -4.355 -11.219 1.00 0.58 H new ATOM 0 HB2 TRP A 30 -1.700 -3.020 -9.232 1.00 0.47 H new ATOM 0 HB3 TRP A 30 -2.879 -2.008 -10.043 1.00 0.47 H new ATOM 0 HD1 TRP A 30 -5.303 -2.700 -9.401 1.00 0.53 H new ATOM 0 HE1 TRP A 30 -6.580 -4.853 -8.727 1.00 0.53 H new ATOM 0 HE3 TRP A 30 -1.372 -5.880 -9.745 1.00 0.47 H new ATOM 0 HZ2 TRP A 30 -5.914 -7.595 -8.395 1.00 0.51 H new ATOM 0 HZ3 TRP A 30 -1.771 -8.277 -9.231 1.00 0.53 H new ATOM 0 HH2 TRP A 30 -3.948 -9.148 -8.576 1.00 0.54 H new ATOM 457 N ASP A 31 -3.789 -4.360 -12.363 1.00 0.72 N ATOM 458 CA ASP A 31 -4.821 -4.531 -13.372 1.00 0.80 C ATOM 459 C ASP A 31 -6.164 -4.782 -12.684 1.00 0.94 C ATOM 460 O ASP A 31 -6.774 -5.833 -12.870 1.00 1.78 O ATOM 461 CB ASP A 31 -4.519 -5.731 -14.271 1.00 0.75 C ATOM 462 CG ASP A 31 -5.015 -5.601 -15.712 1.00 0.99 C ATOM 463 OD1 ASP A 31 -4.643 -4.593 -16.351 1.00 1.64 O ATOM 464 OD2 ASP A 31 -5.755 -6.512 -16.142 1.00 2.10 O ATOM 0 H ASP A 31 -3.848 -5.009 -11.579 1.00 0.72 H new ATOM 0 HA ASP A 31 -4.853 -3.626 -13.978 1.00 0.80 H new ATOM 0 HB2 ASP A 31 -3.441 -5.892 -14.287 1.00 0.75 H new ATOM 0 HB3 ASP A 31 -4.967 -6.620 -13.827 1.00 0.75 H new ATOM 469 N GLY A 32 -6.586 -3.798 -11.904 1.00 0.79 N ATOM 470 CA GLY A 32 -7.846 -3.899 -11.186 1.00 0.79 C ATOM 471 C GLY A 32 -8.411 -2.512 -10.873 1.00 0.86 C ATOM 472 O GLY A 32 -9.625 -2.316 -10.880 1.00 0.89 O ATOM 0 H GLY A 32 -6.078 -2.926 -11.753 1.00 0.79 H new ATOM 0 HA2 GLY A 32 -8.564 -4.462 -11.782 1.00 0.79 H new ATOM 0 HA3 GLY A 32 -7.697 -4.453 -10.259 1.00 0.79 H new ATOM 476 N CYS A 33 -7.503 -1.585 -10.604 1.00 0.93 N ATOM 477 CA CYS A 33 -7.895 -0.222 -10.287 1.00 1.03 C ATOM 478 C CYS A 33 -8.371 0.451 -11.576 1.00 1.10 C ATOM 479 O CYS A 33 -8.214 -0.100 -12.664 1.00 1.14 O ATOM 480 CB CYS A 33 -6.756 0.554 -9.624 1.00 1.06 C ATOM 481 SG CYS A 33 -7.343 1.320 -8.069 1.00 1.24 S ATOM 0 H CYS A 33 -6.497 -1.751 -10.599 1.00 0.93 H new ATOM 0 HA CYS A 33 -8.709 -0.233 -9.562 1.00 1.03 H new ATOM 0 HB2 CYS A 33 -5.921 -0.115 -9.417 1.00 1.06 H new ATOM 0 HB3 CYS A 33 -6.387 1.324 -10.302 1.00 1.06 H new ATOM 0 HG CYS A 33 -6.367 1.975 -7.513 1.00 1.24 H new ATOM 487 N LYS A 34 -8.943 1.635 -11.410 1.00 1.13 N ATOM 488 CA LYS A 34 -9.442 2.390 -12.546 1.00 1.21 C ATOM 489 C LYS A 34 -8.267 2.815 -13.428 1.00 1.20 C ATOM 490 O LYS A 34 -8.442 3.082 -14.616 1.00 1.29 O ATOM 491 CB LYS A 34 -10.310 3.559 -12.073 1.00 1.29 C ATOM 492 CG LYS A 34 -11.798 3.238 -12.234 1.00 1.71 C ATOM 493 CD LYS A 34 -12.369 3.899 -13.489 1.00 1.97 C ATOM 494 CE LYS A 34 -12.556 5.402 -13.281 1.00 3.28 C ATOM 495 NZ LYS A 34 -11.909 6.162 -14.374 1.00 3.71 N ATOM 0 H LYS A 34 -9.072 2.089 -10.506 1.00 1.13 H new ATOM 0 HA LYS A 34 -10.092 1.767 -13.160 1.00 1.21 H new ATOM 0 HB2 LYS A 34 -10.093 3.778 -11.028 1.00 1.29 H new ATOM 0 HB3 LYS A 34 -10.064 4.454 -12.644 1.00 1.29 H new ATOM 0 HG2 LYS A 34 -11.936 2.158 -12.292 1.00 1.71 H new ATOM 0 HG3 LYS A 34 -12.345 3.583 -11.356 1.00 1.71 H new ATOM 0 HD2 LYS A 34 -11.700 3.726 -14.332 1.00 1.97 H new ATOM 0 HD3 LYS A 34 -13.326 3.442 -13.742 1.00 1.97 H new ATOM 0 HE2 LYS A 34 -13.619 5.640 -13.244 1.00 3.28 H new ATOM 0 HE3 LYS A 34 -12.130 5.698 -12.323 1.00 3.28 H new ATOM 0 HZ1 LYS A 34 -12.046 7.181 -14.217 1.00 3.71 H new ATOM 0 HZ2 LYS A 34 -10.891 5.948 -14.391 1.00 3.71 H new ATOM 0 HZ3 LYS A 34 -12.335 5.892 -15.284 1.00 3.71 H new ATOM 509 N ALA A 35 -7.094 2.863 -12.813 1.00 1.11 N ATOM 510 CA ALA A 35 -5.890 3.252 -13.527 1.00 1.10 C ATOM 511 C ALA A 35 -4.912 2.075 -13.545 1.00 1.03 C ATOM 512 O ALA A 35 -3.716 2.260 -13.768 1.00 1.01 O ATOM 513 CB ALA A 35 -5.289 4.499 -12.876 1.00 1.11 C ATOM 0 H ALA A 35 -6.952 2.639 -11.828 1.00 1.11 H new ATOM 0 HA ALA A 35 -6.122 3.505 -14.561 1.00 1.10 H new ATOM 0 HB1 ALA A 35 -4.386 4.790 -13.412 1.00 1.11 H new ATOM 0 HB2 ALA A 35 -6.012 5.314 -12.914 1.00 1.11 H new ATOM 0 HB3 ALA A 35 -5.040 4.283 -11.837 1.00 1.11 H new ATOM 519 N GLY A 36 -5.456 0.891 -13.308 1.00 1.01 N ATOM 520 CA GLY A 36 -4.647 -0.315 -13.294 1.00 0.95 C ATOM 521 C GLY A 36 -3.351 -0.098 -12.508 1.00 0.84 C ATOM 522 O GLY A 36 -2.262 -0.352 -13.019 1.00 0.83 O ATOM 0 H GLY A 36 -6.448 0.741 -13.124 1.00 1.01 H new ATOM 0 HA2 GLY A 36 -5.214 -1.132 -12.848 1.00 0.95 H new ATOM 0 HA3 GLY A 36 -4.411 -0.611 -14.316 1.00 0.95 H new ATOM 526 N GLN A 37 -3.514 0.370 -11.279 1.00 0.82 N ATOM 527 CA GLN A 37 -2.371 0.624 -10.419 1.00 0.72 C ATOM 528 C GLN A 37 -2.761 0.442 -8.950 1.00 0.68 C ATOM 529 O GLN A 37 -3.643 1.137 -8.448 1.00 0.80 O ATOM 530 CB GLN A 37 -1.800 2.021 -10.665 1.00 0.83 C ATOM 531 CG GLN A 37 -2.889 3.089 -10.545 1.00 0.95 C ATOM 532 CD GLN A 37 -2.701 3.924 -9.278 1.00 1.04 C ATOM 533 OE1 GLN A 37 -1.779 4.715 -9.156 1.00 1.14 O ATOM 534 NE2 GLN A 37 -3.622 3.707 -8.343 1.00 1.04 N ATOM 0 H GLN A 37 -4.420 0.580 -10.859 1.00 0.82 H new ATOM 0 HA GLN A 37 -1.592 -0.099 -10.660 1.00 0.72 H new ATOM 0 HB2 GLN A 37 -1.006 2.224 -9.947 1.00 0.83 H new ATOM 0 HB3 GLN A 37 -1.351 2.064 -11.657 1.00 0.83 H new ATOM 0 HG2 GLN A 37 -2.864 3.739 -11.420 1.00 0.95 H new ATOM 0 HG3 GLN A 37 -3.870 2.613 -10.529 1.00 0.95 H new ATOM 0 HE21 GLN A 37 -4.368 3.031 -8.509 1.00 1.04 H new ATOM 0 HE22 GLN A 37 -3.583 4.217 -7.460 1.00 1.04 H new ATOM 543 N ILE A 38 -2.086 -0.496 -8.304 1.00 0.56 N ATOM 544 CA ILE A 38 -2.350 -0.778 -6.903 1.00 0.58 C ATOM 545 C ILE A 38 -1.366 0.008 -6.034 1.00 0.56 C ATOM 546 O ILE A 38 -0.173 0.058 -6.332 1.00 0.54 O ATOM 547 CB ILE A 38 -2.329 -2.286 -6.647 1.00 0.54 C ATOM 548 CG1 ILE A 38 -3.169 -2.645 -5.419 1.00 0.79 C ATOM 549 CG2 ILE A 38 -0.894 -2.802 -6.530 1.00 0.46 C ATOM 550 CD1 ILE A 38 -4.454 -3.370 -5.827 1.00 0.81 C ATOM 0 H ILE A 38 -1.356 -1.071 -8.725 1.00 0.56 H new ATOM 0 HA ILE A 38 -3.352 -0.446 -6.630 1.00 0.58 H new ATOM 0 HB ILE A 38 -2.782 -2.785 -7.504 1.00 0.54 H new ATOM 0 HG12 ILE A 38 -2.587 -3.278 -4.748 1.00 0.79 H new ATOM 0 HG13 ILE A 38 -3.418 -1.739 -4.867 1.00 0.79 H new ATOM 0 HG21 ILE A 38 -0.907 -3.877 -6.348 1.00 0.46 H new ATOM 0 HG22 ILE A 38 -0.357 -2.597 -7.456 1.00 0.46 H new ATOM 0 HG23 ILE A 38 -0.393 -2.300 -5.702 1.00 0.46 H new ATOM 0 HD11 ILE A 38 -5.033 -3.614 -4.936 1.00 0.81 H new ATOM 0 HD12 ILE A 38 -5.044 -2.725 -6.478 1.00 0.81 H new ATOM 0 HD13 ILE A 38 -4.201 -4.288 -6.358 1.00 0.81 H new ATOM 562 N ALA A 39 -1.902 0.601 -4.977 1.00 0.62 N ATOM 563 CA ALA A 39 -1.085 1.381 -4.063 1.00 0.62 C ATOM 564 C ALA A 39 -0.317 0.435 -3.138 1.00 0.60 C ATOM 565 O ALA A 39 -0.878 -0.094 -2.181 1.00 0.66 O ATOM 566 CB ALA A 39 -1.975 2.358 -3.291 1.00 0.70 C ATOM 0 H ALA A 39 -2.892 0.557 -4.733 1.00 0.62 H new ATOM 0 HA ALA A 39 -0.351 1.972 -4.612 1.00 0.62 H new ATOM 0 HB1 ALA A 39 -1.363 2.944 -2.605 1.00 0.70 H new ATOM 0 HB2 ALA A 39 -2.475 3.026 -3.992 1.00 0.70 H new ATOM 0 HB3 ALA A 39 -2.722 1.801 -2.725 1.00 0.70 H new ATOM 572 N SER A 40 0.955 0.252 -3.458 1.00 0.58 N ATOM 573 CA SER A 40 1.807 -0.621 -2.666 1.00 0.58 C ATOM 574 C SER A 40 3.140 0.070 -2.378 1.00 0.61 C ATOM 575 O SER A 40 3.288 1.268 -2.618 1.00 0.86 O ATOM 576 CB SER A 40 2.043 -1.954 -3.379 1.00 0.57 C ATOM 577 OG SER A 40 0.832 -2.514 -3.881 1.00 1.03 O ATOM 0 H SER A 40 1.417 0.692 -4.254 1.00 0.58 H new ATOM 0 HA SER A 40 1.302 -0.829 -1.723 1.00 0.58 H new ATOM 0 HB2 SER A 40 2.742 -1.806 -4.202 1.00 0.57 H new ATOM 0 HB3 SER A 40 2.508 -2.657 -2.688 1.00 0.57 H new ATOM 0 HG SER A 40 0.651 -3.363 -3.426 1.00 1.03 H new ATOM 583 N SER A 41 4.078 -0.713 -1.866 1.00 0.55 N ATOM 584 CA SER A 41 5.395 -0.192 -1.542 1.00 0.61 C ATOM 585 C SER A 41 6.468 -0.965 -2.311 1.00 0.86 C ATOM 586 O SER A 41 6.986 -1.968 -1.822 1.00 1.44 O ATOM 587 CB SER A 41 5.663 -0.267 -0.038 1.00 0.93 C ATOM 588 OG SER A 41 5.790 1.026 0.547 1.00 1.88 O ATOM 0 H SER A 41 3.952 -1.705 -1.667 1.00 0.55 H new ATOM 0 HA SER A 41 5.429 0.857 -1.838 1.00 0.61 H new ATOM 0 HB2 SER A 41 4.851 -0.807 0.448 1.00 0.93 H new ATOM 0 HB3 SER A 41 6.575 -0.836 0.140 1.00 0.93 H new ATOM 0 HG SER A 41 5.959 0.935 1.508 1.00 1.88 H new ATOM 594 N PRO A 42 6.778 -0.456 -3.534 1.00 0.81 N ATOM 595 CA PRO A 42 7.781 -1.088 -4.375 1.00 1.11 C ATOM 596 C PRO A 42 9.191 -0.799 -3.859 1.00 0.93 C ATOM 597 O PRO A 42 9.900 -1.711 -3.437 1.00 1.55 O ATOM 598 CB PRO A 42 7.532 -0.532 -5.768 1.00 1.50 C ATOM 599 CG PRO A 42 6.710 0.732 -5.571 1.00 1.59 C ATOM 600 CD PRO A 42 6.185 0.730 -4.145 1.00 1.13 C ATOM 0 HA PRO A 42 7.706 -2.175 -4.375 1.00 1.11 H new ATOM 0 HB2 PRO A 42 8.472 -0.312 -6.274 1.00 1.50 H new ATOM 0 HB3 PRO A 42 6.998 -1.253 -6.387 1.00 1.50 H new ATOM 0 HG2 PRO A 42 7.321 1.616 -5.751 1.00 1.59 H new ATOM 0 HG3 PRO A 42 5.884 0.765 -6.282 1.00 1.59 H new ATOM 0 HD2 PRO A 42 6.476 1.637 -3.614 1.00 1.13 H new ATOM 0 HD3 PRO A 42 5.096 0.684 -4.124 1.00 1.13 H new ATOM 608 N ARG A 43 9.556 0.473 -3.909 1.00 0.72 N ATOM 609 CA ARG A 43 10.870 0.894 -3.451 1.00 1.24 C ATOM 610 C ARG A 43 10.805 1.341 -1.989 1.00 1.38 C ATOM 611 O ARG A 43 10.740 2.535 -1.703 1.00 2.51 O ATOM 612 CB ARG A 43 11.407 2.045 -4.304 1.00 1.69 C ATOM 613 CG ARG A 43 11.304 1.717 -5.795 1.00 1.63 C ATOM 614 CD ARG A 43 12.351 0.677 -6.201 1.00 1.49 C ATOM 615 NE ARG A 43 11.705 -0.638 -6.408 1.00 1.90 N ATOM 616 CZ ARG A 43 12.240 -1.634 -7.128 1.00 2.41 C ATOM 617 NH1 ARG A 43 13.434 -1.470 -7.713 1.00 2.87 N ATOM 618 NH2 ARG A 43 11.583 -2.793 -7.261 1.00 3.07 N ATOM 0 H ARG A 43 8.965 1.227 -4.260 1.00 0.72 H new ATOM 0 HA ARG A 43 11.542 0.041 -3.545 1.00 1.24 H new ATOM 0 HB2 ARG A 43 10.846 2.954 -4.088 1.00 1.69 H new ATOM 0 HB3 ARG A 43 12.447 2.242 -4.042 1.00 1.69 H new ATOM 0 HG2 ARG A 43 10.306 1.341 -6.020 1.00 1.63 H new ATOM 0 HG3 ARG A 43 11.442 2.625 -6.381 1.00 1.63 H new ATOM 0 HD2 ARG A 43 12.853 0.993 -7.115 1.00 1.49 H new ATOM 0 HD3 ARG A 43 13.116 0.598 -5.428 1.00 1.49 H new ATOM 0 HE ARG A 43 10.795 -0.797 -5.975 1.00 1.90 H new ATOM 0 HH11 ARG A 43 13.935 -0.588 -7.610 1.00 2.87 H new ATOM 0 HH12 ARG A 43 13.842 -2.227 -8.261 1.00 2.87 H new ATOM 0 HH21 ARG A 43 10.675 -2.919 -6.814 1.00 3.07 H new ATOM 0 HH22 ARG A 43 11.991 -3.550 -7.809 1.00 3.07 H new ATOM 632 N THR A 44 10.824 0.356 -1.102 1.00 0.71 N ATOM 633 CA THR A 44 10.768 0.632 0.323 1.00 0.69 C ATOM 634 C THR A 44 12.177 0.837 0.882 1.00 0.76 C ATOM 635 O THR A 44 12.435 0.546 2.049 1.00 0.83 O ATOM 636 CB THR A 44 10.008 -0.512 0.997 1.00 0.82 C ATOM 637 OG1 THR A 44 8.719 -0.477 0.392 1.00 0.97 O ATOM 638 CG2 THR A 44 9.732 -0.240 2.477 1.00 0.97 C ATOM 0 H THR A 44 10.877 -0.634 -1.343 1.00 0.71 H new ATOM 0 HA THR A 44 10.233 1.560 0.525 1.00 0.69 H new ATOM 0 HB THR A 44 10.580 -1.435 0.898 1.00 0.82 H new ATOM 0 HG1 THR A 44 8.656 -1.183 -0.285 1.00 0.97 H new ATOM 0 HG21 THR A 44 9.191 -1.083 2.907 1.00 0.97 H new ATOM 0 HG22 THR A 44 10.676 -0.108 3.005 1.00 0.97 H new ATOM 0 HG23 THR A 44 9.132 0.665 2.575 1.00 0.97 H new ATOM 646 N GLU A 45 13.054 1.337 0.023 1.00 0.92 N ATOM 647 CA GLU A 45 14.430 1.584 0.417 1.00 1.15 C ATOM 648 C GLU A 45 14.481 2.596 1.563 1.00 1.16 C ATOM 649 O GLU A 45 15.451 2.635 2.319 1.00 1.28 O ATOM 650 CB GLU A 45 15.263 2.064 -0.774 1.00 1.42 C ATOM 651 CG GLU A 45 14.884 3.492 -1.169 1.00 1.60 C ATOM 652 CD GLU A 45 15.922 4.091 -2.121 1.00 1.97 C ATOM 653 OE1 GLU A 45 15.779 3.853 -3.339 1.00 2.30 O ATOM 654 OE2 GLU A 45 16.835 4.774 -1.608 1.00 3.01 O ATOM 0 H GLU A 45 12.838 1.578 -0.944 1.00 0.92 H new ATOM 0 HA GLU A 45 14.861 0.646 0.767 1.00 1.15 H new ATOM 0 HB2 GLU A 45 16.323 2.022 -0.522 1.00 1.42 H new ATOM 0 HB3 GLU A 45 15.110 1.396 -1.622 1.00 1.42 H new ATOM 0 HG2 GLU A 45 13.904 3.493 -1.646 1.00 1.60 H new ATOM 0 HG3 GLU A 45 14.804 4.111 -0.276 1.00 1.60 H new ATOM 661 N ASP A 46 13.424 3.390 1.657 1.00 1.08 N ATOM 662 CA ASP A 46 13.336 4.400 2.698 1.00 1.16 C ATOM 663 C ASP A 46 12.029 4.214 3.472 1.00 0.94 C ATOM 664 O ASP A 46 10.961 4.589 2.992 1.00 1.86 O ATOM 665 CB ASP A 46 13.337 5.808 2.102 1.00 1.61 C ATOM 666 CG ASP A 46 14.721 6.433 1.920 1.00 2.16 C ATOM 667 OD1 ASP A 46 15.704 5.660 1.971 1.00 3.17 O ATOM 668 OD2 ASP A 46 14.768 7.668 1.734 1.00 2.56 O ATOM 0 H ASP A 46 12.621 3.354 1.029 1.00 1.08 H new ATOM 0 HA ASP A 46 14.200 4.286 3.352 1.00 1.16 H new ATOM 0 HB2 ASP A 46 12.839 5.776 1.133 1.00 1.61 H new ATOM 0 HB3 ASP A 46 12.743 6.458 2.744 1.00 1.61 H new ATOM 673 N CYS A 47 12.157 3.637 4.657 1.00 1.04 N ATOM 674 CA CYS A 47 11.000 3.397 5.503 1.00 0.75 C ATOM 675 C CYS A 47 11.434 2.510 6.671 1.00 1.06 C ATOM 676 O CYS A 47 11.426 1.286 6.563 1.00 1.66 O ATOM 677 CB CYS A 47 9.843 2.779 4.716 1.00 0.65 C ATOM 678 SG CYS A 47 8.693 1.763 5.713 1.00 0.87 S ATOM 0 H CYS A 47 13.045 3.328 5.052 1.00 1.04 H new ATOM 0 HA CYS A 47 10.625 4.345 5.889 1.00 0.75 H new ATOM 0 HB2 CYS A 47 9.278 3.580 4.239 1.00 0.65 H new ATOM 0 HB3 CYS A 47 10.254 2.160 3.918 1.00 0.65 H new ATOM 0 HG CYS A 47 9.372 1.013 6.529 1.00 0.87 H new ATOM 683 N VAL A 48 11.801 3.164 7.764 1.00 1.24 N ATOM 684 CA VAL A 48 12.238 2.450 8.952 1.00 1.59 C ATOM 685 C VAL A 48 11.053 2.285 9.906 1.00 1.37 C ATOM 686 O VAL A 48 11.161 2.588 11.094 1.00 1.75 O ATOM 687 CB VAL A 48 13.425 3.174 9.591 1.00 2.10 C ATOM 688 CG1 VAL A 48 14.616 3.226 8.633 1.00 2.84 C ATOM 689 CG2 VAL A 48 13.027 4.579 10.050 1.00 3.11 C ATOM 0 H VAL A 48 11.805 4.180 7.852 1.00 1.24 H new ATOM 0 HA VAL A 48 12.587 1.451 8.691 1.00 1.59 H new ATOM 0 HB VAL A 48 13.729 2.608 10.471 1.00 2.10 H new ATOM 0 HG11 VAL A 48 15.446 3.746 9.112 1.00 2.84 H new ATOM 0 HG12 VAL A 48 14.922 2.212 8.378 1.00 2.84 H new ATOM 0 HG13 VAL A 48 14.330 3.758 7.726 1.00 2.84 H new ATOM 0 HG21 VAL A 48 13.888 5.072 10.501 1.00 3.11 H new ATOM 0 HG22 VAL A 48 12.684 5.158 9.193 1.00 3.11 H new ATOM 0 HG23 VAL A 48 12.224 4.508 10.784 1.00 3.11 H new ATOM 699 N GLY A 49 9.949 1.807 9.351 1.00 1.19 N ATOM 700 CA GLY A 49 8.746 1.598 10.138 1.00 1.41 C ATOM 701 C GLY A 49 8.503 2.770 11.090 1.00 1.07 C ATOM 702 O GLY A 49 8.783 2.675 12.284 1.00 1.22 O ATOM 0 H GLY A 49 9.863 1.558 8.366 1.00 1.19 H new ATOM 0 HA2 GLY A 49 7.889 1.480 9.475 1.00 1.41 H new ATOM 0 HA3 GLY A 49 8.837 0.674 10.709 1.00 1.41 H new ATOM 706 N CYS A 50 7.985 3.852 10.526 1.00 0.97 N ATOM 707 CA CYS A 50 7.702 5.042 11.310 1.00 0.95 C ATOM 708 C CYS A 50 6.411 4.804 12.096 1.00 1.34 C ATOM 709 O CYS A 50 6.217 5.378 13.165 1.00 2.90 O ATOM 710 CB CYS A 50 7.611 6.291 10.429 1.00 0.89 C ATOM 711 SG CYS A 50 6.076 6.424 9.442 1.00 0.85 S ATOM 0 H CYS A 50 7.754 3.929 9.535 1.00 0.97 H new ATOM 0 HA CYS A 50 8.521 5.226 12.005 1.00 0.95 H new ATOM 0 HB2 CYS A 50 7.696 7.173 11.064 1.00 0.89 H new ATOM 0 HB3 CYS A 50 8.464 6.303 9.751 1.00 0.89 H new ATOM 0 HG CYS A 50 6.353 6.249 8.184 1.00 0.85 H new ATOM 716 N LYS A 51 5.562 3.955 11.534 1.00 1.64 N ATOM 717 CA LYS A 51 4.295 3.633 12.169 1.00 1.85 C ATOM 718 C LYS A 51 3.293 4.758 11.898 1.00 1.27 C ATOM 719 O LYS A 51 2.755 5.353 12.829 1.00 1.86 O ATOM 720 CB LYS A 51 4.501 3.339 13.656 1.00 2.64 C ATOM 721 CG LYS A 51 3.315 2.561 14.230 1.00 3.43 C ATOM 722 CD LYS A 51 3.569 2.170 15.688 1.00 4.29 C ATOM 723 CE LYS A 51 2.295 2.308 16.522 1.00 5.05 C ATOM 724 NZ LYS A 51 1.862 3.722 16.579 1.00 5.59 N ATOM 0 H LYS A 51 5.727 3.481 10.646 1.00 1.64 H new ATOM 0 HA LYS A 51 3.876 2.722 11.742 1.00 1.85 H new ATOM 0 HB2 LYS A 51 5.418 2.765 13.793 1.00 2.64 H new ATOM 0 HB3 LYS A 51 4.625 4.274 14.202 1.00 2.64 H new ATOM 0 HG2 LYS A 51 2.412 3.168 14.165 1.00 3.43 H new ATOM 0 HG3 LYS A 51 3.141 1.665 13.634 1.00 3.43 H new ATOM 0 HD2 LYS A 51 3.929 1.142 15.735 1.00 4.29 H new ATOM 0 HD3 LYS A 51 4.352 2.802 16.107 1.00 4.29 H new ATOM 0 HE2 LYS A 51 1.503 1.696 16.090 1.00 5.05 H new ATOM 0 HE3 LYS A 51 2.472 1.935 17.531 1.00 5.05 H new ATOM 0 HZ1 LYS A 51 1.369 3.898 17.478 1.00 5.59 H new ATOM 0 HZ2 LYS A 51 2.694 4.343 16.513 1.00 5.59 H new ATOM 0 HZ3 LYS A 51 1.218 3.920 15.787 1.00 5.59 H new ATOM 738 N ARG A 52 3.074 5.014 10.616 1.00 1.09 N ATOM 739 CA ARG A 52 2.147 6.056 10.210 1.00 1.41 C ATOM 740 C ARG A 52 1.050 5.473 9.317 1.00 1.39 C ATOM 741 O ARG A 52 -0.120 5.828 9.452 1.00 2.30 O ATOM 742 CB ARG A 52 2.869 7.173 9.454 1.00 2.22 C ATOM 743 CG ARG A 52 1.957 8.388 9.268 1.00 3.11 C ATOM 744 CD ARG A 52 2.489 9.596 10.039 1.00 3.62 C ATOM 745 NE ARG A 52 1.522 9.996 11.086 1.00 3.96 N ATOM 746 CZ ARG A 52 0.459 10.781 10.866 1.00 4.94 C ATOM 747 NH1 ARG A 52 0.220 11.256 9.636 1.00 5.90 N ATOM 748 NH2 ARG A 52 -0.365 11.091 11.875 1.00 5.44 N ATOM 0 H ARG A 52 3.523 4.518 9.846 1.00 1.09 H new ATOM 0 HA ARG A 52 1.702 6.473 11.114 1.00 1.41 H new ATOM 0 HB2 ARG A 52 3.765 7.467 10.001 1.00 2.22 H new ATOM 0 HB3 ARG A 52 3.195 6.806 8.481 1.00 2.22 H new ATOM 0 HG2 ARG A 52 1.883 8.632 8.208 1.00 3.11 H new ATOM 0 HG3 ARG A 52 0.951 8.148 9.611 1.00 3.11 H new ATOM 0 HD2 ARG A 52 3.449 9.353 10.494 1.00 3.62 H new ATOM 0 HD3 ARG A 52 2.661 10.427 9.355 1.00 3.62 H new ATOM 0 HE ARG A 52 1.675 9.652 12.034 1.00 3.96 H new ATOM 0 HH11 ARG A 52 0.847 11.020 8.867 1.00 5.90 H new ATOM 0 HH12 ARG A 52 -0.589 11.854 9.468 1.00 5.90 H new ATOM 0 HH21 ARG A 52 -0.183 10.729 12.811 1.00 5.44 H new ATOM 0 HH22 ARG A 52 -1.174 11.689 11.707 1.00 5.44 H new ATOM 762 N CYS A 53 1.467 4.586 8.424 1.00 1.20 N ATOM 763 CA CYS A 53 0.535 3.950 7.509 1.00 1.00 C ATOM 764 C CYS A 53 -0.653 3.427 8.319 1.00 1.49 C ATOM 765 O CYS A 53 -1.681 4.094 8.422 1.00 3.04 O ATOM 766 CB CYS A 53 1.207 2.839 6.700 1.00 0.57 C ATOM 767 SG CYS A 53 2.557 1.963 7.570 1.00 0.73 S ATOM 0 H CYS A 53 2.438 4.293 8.315 1.00 1.20 H new ATOM 0 HA CYS A 53 0.183 4.679 6.779 1.00 1.00 H new ATOM 0 HB2 CYS A 53 0.449 2.111 6.410 1.00 0.57 H new ATOM 0 HB3 CYS A 53 1.605 3.269 5.781 1.00 0.57 H new ATOM 0 HG CYS A 53 3.431 1.544 6.704 1.00 0.73 H new ATOM 772 N GLU A 54 -0.471 2.238 8.874 1.00 1.09 N ATOM 773 CA GLU A 54 -1.515 1.618 9.673 1.00 1.26 C ATOM 774 C GLU A 54 -2.888 1.886 9.052 1.00 1.47 C ATOM 775 O GLU A 54 -3.806 2.333 9.738 1.00 2.13 O ATOM 776 CB GLU A 54 -1.463 2.108 11.121 1.00 1.58 C ATOM 777 CG GLU A 54 -2.473 1.358 11.991 1.00 2.04 C ATOM 778 CD GLU A 54 -3.496 2.321 12.598 1.00 3.09 C ATOM 779 OE1 GLU A 54 -3.088 3.462 12.906 1.00 3.84 O ATOM 780 OE2 GLU A 54 -4.662 1.894 12.739 1.00 4.01 O ATOM 0 H GLU A 54 0.383 1.687 8.786 1.00 1.09 H new ATOM 0 HA GLU A 54 -1.346 0.541 9.683 1.00 1.26 H new ATOM 0 HB2 GLU A 54 -0.459 1.967 11.520 1.00 1.58 H new ATOM 0 HB3 GLU A 54 -1.672 3.177 11.154 1.00 1.58 H new ATOM 0 HG2 GLU A 54 -2.987 0.606 11.392 1.00 2.04 H new ATOM 0 HG3 GLU A 54 -1.950 0.828 12.787 1.00 2.04 H new ATOM 787 N THR A 55 -2.984 1.602 7.761 1.00 1.05 N ATOM 788 CA THR A 55 -4.230 1.807 7.041 1.00 1.25 C ATOM 789 C THR A 55 -4.172 1.124 5.673 1.00 1.46 C ATOM 790 O THR A 55 -4.803 1.580 4.721 1.00 2.51 O ATOM 791 CB THR A 55 -4.485 3.313 6.958 1.00 1.38 C ATOM 792 OG1 THR A 55 -5.804 3.412 6.429 1.00 2.14 O ATOM 793 CG2 THR A 55 -3.609 3.998 5.908 1.00 1.70 C ATOM 0 H THR A 55 -2.220 1.232 7.195 1.00 1.05 H new ATOM 0 HA THR A 55 -5.070 1.349 7.563 1.00 1.25 H new ATOM 0 HB THR A 55 -4.304 3.767 7.932 1.00 1.38 H new ATOM 0 HG1 THR A 55 -6.052 4.356 6.343 1.00 2.14 H new ATOM 0 HG21 THR A 55 -3.830 5.065 5.890 1.00 1.70 H new ATOM 0 HG22 THR A 55 -2.558 3.849 6.157 1.00 1.70 H new ATOM 0 HG23 THR A 55 -3.814 3.569 4.927 1.00 1.70 H new ATOM 801 N ALA A 56 -3.412 0.040 5.620 1.00 0.90 N ATOM 802 CA ALA A 56 -3.265 -0.711 4.385 1.00 0.98 C ATOM 803 C ALA A 56 -4.648 -1.110 3.867 1.00 1.05 C ATOM 804 O ALA A 56 -5.134 -0.547 2.887 1.00 2.21 O ATOM 805 CB ALA A 56 -2.361 -1.921 4.626 1.00 1.12 C ATOM 0 H ALA A 56 -2.891 -0.336 6.412 1.00 0.90 H new ATOM 0 HA ALA A 56 -2.791 -0.098 3.619 1.00 0.98 H new ATOM 0 HB1 ALA A 56 -2.251 -2.484 3.699 1.00 1.12 H new ATOM 0 HB2 ALA A 56 -1.381 -1.582 4.963 1.00 1.12 H new ATOM 0 HB3 ALA A 56 -2.805 -2.561 5.388 1.00 1.12 H new ATOM 811 N CYS A 57 -5.243 -2.076 4.550 1.00 0.78 N ATOM 812 CA CYS A 57 -6.561 -2.557 4.171 1.00 0.84 C ATOM 813 C CYS A 57 -6.882 -3.793 5.015 1.00 1.18 C ATOM 814 O CYS A 57 -6.013 -4.317 5.710 1.00 1.53 O ATOM 815 CB CYS A 57 -6.648 -2.851 2.673 1.00 0.62 C ATOM 816 SG CYS A 57 -7.807 -1.780 1.747 1.00 1.12 S ATOM 0 H CYS A 57 -4.837 -2.539 5.363 1.00 0.78 H new ATOM 0 HA CYS A 57 -7.303 -1.782 4.365 1.00 0.84 H new ATOM 0 HB2 CYS A 57 -5.654 -2.748 2.238 1.00 0.62 H new ATOM 0 HB3 CYS A 57 -6.949 -3.890 2.538 1.00 0.62 H new ATOM 0 HG CYS A 57 -7.798 -2.115 0.491 1.00 1.12 H new ATOM 821 N PRO A 58 -8.164 -4.236 4.921 1.00 1.50 N ATOM 822 CA PRO A 58 -8.610 -5.401 5.666 1.00 2.02 C ATOM 823 C PRO A 58 -8.083 -6.691 5.034 1.00 2.15 C ATOM 824 O PRO A 58 -7.492 -6.662 3.956 1.00 3.23 O ATOM 825 CB PRO A 58 -10.128 -5.314 5.660 1.00 2.55 C ATOM 826 CG PRO A 58 -10.488 -4.369 4.527 1.00 2.44 C ATOM 827 CD PRO A 58 -9.220 -3.641 4.107 1.00 1.75 C ATOM 0 HA PRO A 58 -8.229 -5.419 6.687 1.00 2.02 H new ATOM 0 HB2 PRO A 58 -10.575 -6.296 5.506 1.00 2.55 H new ATOM 0 HB3 PRO A 58 -10.501 -4.940 6.613 1.00 2.55 H new ATOM 0 HG2 PRO A 58 -10.907 -4.923 3.687 1.00 2.44 H new ATOM 0 HG3 PRO A 58 -11.248 -3.657 4.850 1.00 2.44 H new ATOM 0 HD2 PRO A 58 -9.022 -3.773 3.043 1.00 1.75 H new ATOM 0 HD3 PRO A 58 -9.301 -2.569 4.286 1.00 1.75 H new ATOM 835 N THR A 59 -8.314 -7.792 5.733 1.00 2.24 N ATOM 836 CA THR A 59 -7.870 -9.090 5.254 1.00 2.38 C ATOM 837 C THR A 59 -8.684 -9.513 4.030 1.00 2.19 C ATOM 838 O THR A 59 -8.354 -10.498 3.371 1.00 3.13 O ATOM 839 CB THR A 59 -7.963 -10.080 6.417 1.00 3.21 C ATOM 840 OG1 THR A 59 -7.125 -9.515 7.423 1.00 3.90 O ATOM 841 CG2 THR A 59 -7.304 -11.423 6.097 1.00 4.10 C ATOM 0 H THR A 59 -8.803 -7.812 6.628 1.00 2.24 H new ATOM 0 HA THR A 59 -6.833 -9.055 4.920 1.00 2.38 H new ATOM 0 HB THR A 59 -9.010 -10.240 6.673 1.00 3.21 H new ATOM 0 HG1 THR A 59 -7.129 -10.093 8.214 1.00 3.90 H new ATOM 0 HG21 THR A 59 -7.398 -12.088 6.955 1.00 4.10 H new ATOM 0 HG22 THR A 59 -7.795 -11.873 5.234 1.00 4.10 H new ATOM 0 HG23 THR A 59 -6.249 -11.266 5.874 1.00 4.10 H new ATOM 849 N ASP A 60 -9.733 -8.749 3.762 1.00 1.56 N ATOM 850 CA ASP A 60 -10.595 -9.032 2.629 1.00 1.66 C ATOM 851 C ASP A 60 -9.735 -9.355 1.405 1.00 1.28 C ATOM 852 O ASP A 60 -10.174 -10.063 0.502 1.00 1.49 O ATOM 853 CB ASP A 60 -11.470 -7.824 2.286 1.00 2.01 C ATOM 854 CG ASP A 60 -12.976 -8.057 2.422 1.00 2.90 C ATOM 855 OD1 ASP A 60 -13.340 -8.990 3.170 1.00 3.98 O ATOM 856 OD2 ASP A 60 -13.729 -7.296 1.776 1.00 3.12 O ATOM 0 H ASP A 60 -10.005 -7.934 4.311 1.00 1.56 H new ATOM 0 HA ASP A 60 -11.232 -9.876 2.894 1.00 1.66 H new ATOM 0 HB2 ASP A 60 -11.186 -6.994 2.932 1.00 2.01 H new ATOM 0 HB3 ASP A 60 -11.256 -7.518 1.262 1.00 2.01 H new ATOM 861 N PHE A 61 -8.523 -8.818 1.417 1.00 1.01 N ATOM 862 CA PHE A 61 -7.596 -9.040 0.319 1.00 1.15 C ATOM 863 C PHE A 61 -6.291 -9.660 0.821 1.00 1.41 C ATOM 864 O PHE A 61 -6.035 -10.842 0.597 1.00 1.95 O ATOM 865 CB PHE A 61 -7.295 -7.671 -0.294 1.00 1.21 C ATOM 866 CG PHE A 61 -7.706 -7.544 -1.763 1.00 1.31 C ATOM 867 CD1 PHE A 61 -7.336 -8.498 -2.658 1.00 1.85 C ATOM 868 CD2 PHE A 61 -8.442 -6.475 -2.172 1.00 2.73 C ATOM 869 CE1 PHE A 61 -7.718 -8.379 -4.021 1.00 2.05 C ATOM 870 CE2 PHE A 61 -8.823 -6.356 -3.534 1.00 2.95 C ATOM 871 CZ PHE A 61 -8.454 -7.310 -4.430 1.00 1.93 C ATOM 0 H PHE A 61 -8.162 -8.231 2.169 1.00 1.01 H new ATOM 0 HA PHE A 61 -8.035 -9.724 -0.408 1.00 1.15 H new ATOM 0 HB2 PHE A 61 -7.810 -6.904 0.285 1.00 1.21 H new ATOM 0 HB3 PHE A 61 -6.227 -7.472 -0.208 1.00 1.21 H new ATOM 0 HD1 PHE A 61 -6.752 -9.346 -2.333 1.00 1.85 H new ATOM 0 HD2 PHE A 61 -8.736 -5.718 -1.461 1.00 2.73 H new ATOM 0 HE1 PHE A 61 -7.424 -9.137 -4.732 1.00 2.05 H new ATOM 0 HE2 PHE A 61 -9.406 -5.507 -3.859 1.00 2.95 H new ATOM 0 HZ PHE A 61 -8.745 -7.219 -5.466 1.00 1.93 H new ATOM 881 N LEU A 62 -5.500 -8.834 1.491 1.00 1.26 N ATOM 882 CA LEU A 62 -4.228 -9.287 2.026 1.00 1.69 C ATOM 883 C LEU A 62 -4.440 -10.587 2.804 1.00 1.76 C ATOM 884 O LEU A 62 -5.296 -10.655 3.685 1.00 1.85 O ATOM 885 CB LEU A 62 -3.568 -8.179 2.850 1.00 1.94 C ATOM 886 CG LEU A 62 -4.453 -7.508 3.902 1.00 1.80 C ATOM 887 CD1 LEU A 62 -4.360 -8.239 5.243 1.00 3.16 C ATOM 888 CD2 LEU A 62 -4.116 -6.021 4.035 1.00 1.99 C ATOM 0 H LEU A 62 -5.716 -7.854 1.675 1.00 1.26 H new ATOM 0 HA LEU A 62 -3.532 -9.509 1.217 1.00 1.69 H new ATOM 0 HB2 LEU A 62 -2.695 -8.597 3.351 1.00 1.94 H new ATOM 0 HB3 LEU A 62 -3.205 -7.412 2.166 1.00 1.94 H new ATOM 0 HG LEU A 62 -5.489 -7.575 3.570 1.00 1.80 H new ATOM 0 HD11 LEU A 62 -4.998 -7.742 5.973 1.00 3.16 H new ATOM 0 HD12 LEU A 62 -4.687 -9.271 5.118 1.00 3.16 H new ATOM 0 HD13 LEU A 62 -3.328 -8.225 5.594 1.00 3.16 H new ATOM 0 HD21 LEU A 62 -4.760 -5.568 4.789 1.00 1.99 H new ATOM 0 HD22 LEU A 62 -3.074 -5.909 4.333 1.00 1.99 H new ATOM 0 HD23 LEU A 62 -4.275 -5.525 3.077 1.00 1.99 H new ATOM 900 N SER A 63 -3.647 -11.588 2.450 1.00 2.27 N ATOM 901 CA SER A 63 -3.737 -12.883 3.104 1.00 2.57 C ATOM 902 C SER A 63 -3.192 -12.787 4.531 1.00 1.71 C ATOM 903 O SER A 63 -3.961 -12.743 5.491 1.00 2.40 O ATOM 904 CB SER A 63 -2.977 -13.952 2.316 1.00 3.69 C ATOM 905 OG SER A 63 -3.844 -14.722 1.489 1.00 4.52 O ATOM 0 H SER A 63 -2.939 -11.528 1.718 1.00 2.27 H new ATOM 0 HA SER A 63 -4.786 -13.176 3.141 1.00 2.57 H new ATOM 0 HB2 SER A 63 -2.216 -13.475 1.698 1.00 3.69 H new ATOM 0 HB3 SER A 63 -2.457 -14.612 3.010 1.00 3.69 H new ATOM 0 HG SER A 63 -3.321 -15.392 1.001 1.00 4.52 H new ATOM 911 N ILE A 64 -1.871 -12.758 4.625 1.00 1.76 N ATOM 912 CA ILE A 64 -1.215 -12.668 5.919 1.00 2.20 C ATOM 913 C ILE A 64 0.302 -12.707 5.720 1.00 1.70 C ATOM 914 O ILE A 64 0.898 -13.783 5.676 1.00 2.14 O ATOM 915 CB ILE A 64 -1.740 -13.753 6.861 1.00 3.84 C ATOM 916 CG1 ILE A 64 -0.865 -13.861 8.113 1.00 5.21 C ATOM 917 CG2 ILE A 64 -1.871 -15.093 6.136 1.00 4.84 C ATOM 918 CD1 ILE A 64 -1.579 -14.649 9.214 1.00 6.66 C ATOM 0 H ILE A 64 -1.237 -12.795 3.827 1.00 1.76 H new ATOM 0 HA ILE A 64 -1.449 -11.719 6.401 1.00 2.20 H new ATOM 0 HB ILE A 64 -2.739 -13.467 7.189 1.00 3.84 H new ATOM 0 HG12 ILE A 64 0.076 -14.350 7.862 1.00 5.21 H new ATOM 0 HG13 ILE A 64 -0.619 -12.863 8.476 1.00 5.21 H new ATOM 0 HG21 ILE A 64 -2.246 -15.846 6.829 1.00 4.84 H new ATOM 0 HG22 ILE A 64 -2.565 -14.989 5.302 1.00 4.84 H new ATOM 0 HG23 ILE A 64 -0.895 -15.400 5.760 1.00 4.84 H new ATOM 0 HD11 ILE A 64 -0.936 -14.711 10.092 1.00 6.66 H new ATOM 0 HD12 ILE A 64 -2.508 -14.144 9.479 1.00 6.66 H new ATOM 0 HD13 ILE A 64 -1.802 -15.654 8.856 1.00 6.66 H new ATOM 930 N ARG A 65 0.882 -11.522 5.605 1.00 1.34 N ATOM 931 CA ARG A 65 2.317 -11.407 5.412 1.00 1.32 C ATOM 932 C ARG A 65 2.964 -10.734 6.625 1.00 1.59 C ATOM 933 O ARG A 65 3.793 -11.337 7.306 1.00 2.66 O ATOM 934 CB ARG A 65 2.642 -10.596 4.156 1.00 1.48 C ATOM 935 CG ARG A 65 4.153 -10.485 3.950 1.00 2.17 C ATOM 936 CD ARG A 65 4.502 -10.443 2.460 1.00 3.13 C ATOM 937 NE ARG A 65 5.850 -11.014 2.240 1.00 3.89 N ATOM 938 CZ ARG A 65 6.527 -10.916 1.088 1.00 5.14 C ATOM 939 NH1 ARG A 65 5.988 -10.270 0.046 1.00 6.07 N ATOM 940 NH2 ARG A 65 7.745 -11.466 0.978 1.00 5.94 N ATOM 0 H ARG A 65 0.384 -10.633 5.642 1.00 1.34 H new ATOM 0 HA ARG A 65 2.716 -12.414 5.294 1.00 1.32 H new ATOM 0 HB2 ARG A 65 2.187 -11.069 3.286 1.00 1.48 H new ATOM 0 HB3 ARG A 65 2.209 -9.599 4.240 1.00 1.48 H new ATOM 0 HG2 ARG A 65 4.525 -9.585 4.440 1.00 2.17 H new ATOM 0 HG3 ARG A 65 4.651 -11.333 4.420 1.00 2.17 H new ATOM 0 HD2 ARG A 65 3.763 -11.004 1.889 1.00 3.13 H new ATOM 0 HD3 ARG A 65 4.470 -9.415 2.099 1.00 3.13 H new ATOM 0 HE ARG A 65 6.291 -11.513 3.013 1.00 3.89 H new ATOM 0 HH11 ARG A 65 5.061 -9.852 0.129 1.00 6.07 H new ATOM 0 HH12 ARG A 65 6.504 -10.196 -0.831 1.00 6.07 H new ATOM 0 HH21 ARG A 65 8.156 -11.959 1.771 1.00 5.94 H new ATOM 0 HH22 ARG A 65 8.261 -11.392 0.101 1.00 5.94 H new ATOM 954 N VAL A 66 2.560 -9.494 6.859 1.00 2.16 N ATOM 955 CA VAL A 66 3.090 -8.733 7.978 1.00 2.44 C ATOM 956 C VAL A 66 2.232 -7.484 8.191 1.00 2.95 C ATOM 957 O VAL A 66 1.656 -6.954 7.243 1.00 4.97 O ATOM 958 CB VAL A 66 4.567 -8.411 7.739 1.00 4.71 C ATOM 959 CG1 VAL A 66 4.736 -7.463 6.551 1.00 6.60 C ATOM 960 CG2 VAL A 66 5.212 -7.832 9.000 1.00 5.85 C ATOM 0 H VAL A 66 1.872 -8.997 6.293 1.00 2.16 H new ATOM 0 HA VAL A 66 3.044 -9.320 8.896 1.00 2.44 H new ATOM 0 HB VAL A 66 5.079 -9.343 7.498 1.00 4.71 H new ATOM 0 HG11 VAL A 66 5.795 -7.250 6.403 1.00 6.60 H new ATOM 0 HG12 VAL A 66 4.330 -7.929 5.653 1.00 6.60 H new ATOM 0 HG13 VAL A 66 4.203 -6.533 6.749 1.00 6.60 H new ATOM 0 HG21 VAL A 66 6.261 -7.612 8.804 1.00 5.85 H new ATOM 0 HG22 VAL A 66 4.696 -6.915 9.285 1.00 5.85 H new ATOM 0 HG23 VAL A 66 5.139 -8.556 9.811 1.00 5.85 H new ATOM 970 N TYR A 67 2.176 -7.050 9.442 1.00 2.17 N ATOM 971 CA TYR A 67 1.398 -5.874 9.791 1.00 3.91 C ATOM 972 C TYR A 67 1.811 -5.331 11.162 1.00 3.45 C ATOM 973 O TYR A 67 2.285 -6.082 12.013 1.00 3.84 O ATOM 974 CB TYR A 67 -0.059 -6.335 9.855 1.00 5.44 C ATOM 975 CG TYR A 67 -0.478 -7.236 8.692 1.00 6.56 C ATOM 976 CD1 TYR A 67 -0.887 -6.678 7.498 1.00 7.15 C ATOM 977 CD2 TYR A 67 -0.448 -8.609 8.838 1.00 7.46 C ATOM 978 CE1 TYR A 67 -1.281 -7.527 6.404 1.00 8.31 C ATOM 979 CE2 TYR A 67 -0.842 -9.457 7.743 1.00 8.63 C ATOM 980 CZ TYR A 67 -1.239 -8.875 6.581 1.00 8.86 C ATOM 981 OH TYR A 67 -1.611 -9.676 5.547 1.00 10.04 O ATOM 0 H TYR A 67 2.657 -7.492 10.226 1.00 2.17 H new ATOM 0 HA TYR A 67 1.553 -5.080 9.060 1.00 3.91 H new ATOM 0 HB2 TYR A 67 -0.219 -6.869 10.791 1.00 5.44 H new ATOM 0 HB3 TYR A 67 -0.706 -5.458 9.873 1.00 5.44 H new ATOM 0 HD1 TYR A 67 -0.912 -5.604 7.384 1.00 7.15 H new ATOM 0 HD2 TYR A 67 -0.129 -9.046 9.773 1.00 7.46 H new ATOM 0 HE1 TYR A 67 -1.603 -7.103 5.464 1.00 8.31 H new ATOM 0 HE2 TYR A 67 -0.822 -10.532 7.843 1.00 8.63 H new ATOM 0 HH TYR A 67 -2.470 -10.100 5.755 1.00 10.04 H new ATOM 991 N LEU A 68 1.615 -4.032 11.332 1.00 3.04 N ATOM 992 CA LEU A 68 1.959 -3.381 12.583 1.00 2.77 C ATOM 993 C LEU A 68 1.597 -4.302 13.749 1.00 3.39 C ATOM 994 O LEU A 68 2.329 -4.381 14.734 1.00 3.51 O ATOM 995 CB LEU A 68 1.308 -1.999 12.666 1.00 2.84 C ATOM 996 CG LEU A 68 2.232 -0.805 12.413 1.00 3.00 C ATOM 997 CD1 LEU A 68 3.319 -0.716 13.487 1.00 3.89 C ATOM 998 CD2 LEU A 68 2.824 -0.859 11.003 1.00 2.14 C ATOM 0 H LEU A 68 1.222 -3.413 10.623 1.00 3.04 H new ATOM 0 HA LEU A 68 3.033 -3.205 12.637 1.00 2.77 H new ATOM 0 HB2 LEU A 68 0.491 -1.960 11.945 1.00 2.84 H new ATOM 0 HB3 LEU A 68 0.865 -1.887 13.656 1.00 2.84 H new ATOM 0 HG LEU A 68 1.638 0.107 12.479 1.00 3.00 H new ATOM 0 HD11 LEU A 68 3.962 0.141 13.284 1.00 3.89 H new ATOM 0 HD12 LEU A 68 2.854 -0.597 14.466 1.00 3.89 H new ATOM 0 HD13 LEU A 68 3.916 -1.628 13.477 1.00 3.89 H new ATOM 0 HD21 LEU A 68 3.476 0.000 10.849 1.00 2.14 H new ATOM 0 HD22 LEU A 68 3.399 -1.777 10.885 1.00 2.14 H new ATOM 0 HD23 LEU A 68 2.018 -0.839 10.269 1.00 2.14 H new