USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 283 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 28 LYS NZ :NH3+ 154:sc= 0.787 (180deg=-0.731) USER MOD Set 1.2: A 37 TYR OH : rot 30:sc= 0.812 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -136:sc= 1.19 (180deg=-0.184) USER MOD Set 2.2: A 12 GLN : amide:sc= 1.05 K(o=2.2,f=-7) USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= 2.28 (180deg=1.13) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 37:sc= 0.788 USER MOD Single : A 18 LYS NZ :NH3+ 159:sc= 2.34 (180deg=1.81) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.766 K(o=0.77,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 156:sc= 1.09 (180deg=0.681) USER MOD Single : A 35 LYS NZ :NH3+ -168:sc= 2.28 (180deg=1.86) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 2 2.899 1.891 -2.299 1.00 1.00 N ATOM 18 CA VAL A 2 3.020 3.192 -2.882 1.00 1.00 C ATOM 19 C VAL A 2 2.864 2.811 -4.326 1.00 1.00 C ATOM 20 O VAL A 2 3.392 1.801 -4.780 1.00 1.00 O ATOM 21 CB VAL A 2 4.362 3.875 -2.654 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.419 5.232 -3.385 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.581 4.080 -1.143 1.00 1.00 C ATOM 0 HA VAL A 2 2.317 3.917 -2.472 1.00 1.00 H new ATOM 0 HB VAL A 2 5.152 3.240 -3.056 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.387 5.701 -3.207 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.283 5.075 -4.455 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.627 5.881 -3.010 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.541 4.569 -0.978 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.782 4.703 -0.741 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.575 3.113 -0.640 1.00 1.00 H new ATOM 33 N ILE A 3 2.054 3.577 -5.027 1.00 1.00 N ATOM 34 CA ILE A 3 1.788 3.564 -6.412 1.00 1.00 C ATOM 35 C ILE A 3 2.143 4.964 -6.830 1.00 1.00 C ATOM 36 O ILE A 3 2.127 5.908 -6.043 1.00 1.00 O ATOM 37 CB ILE A 3 0.304 3.354 -6.726 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.557 3.061 -5.469 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.265 2.220 -7.760 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.041 2.805 -5.786 1.00 1.00 C ATOM 0 H ILE A 3 1.511 4.305 -4.562 1.00 1.00 H new ATOM 0 HA ILE A 3 2.332 2.762 -6.910 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.145 4.266 -7.120 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.149 2.192 -4.954 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.481 3.904 -4.782 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.769 2.013 -8.034 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.823 2.518 -8.648 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.714 1.323 -7.333 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.582 2.607 -4.861 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.465 3.682 -6.274 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.128 1.944 -6.448 1.00 1.00 H new ATOM 52 N ASP A 4 2.371 5.125 -8.126 1.00 1.00 N ATOM 53 CA ASP A 4 2.575 6.372 -8.815 1.00 1.00 C ATOM 54 C ASP A 4 1.259 6.917 -9.348 1.00 1.00 C ATOM 55 O ASP A 4 1.116 7.479 -10.436 1.00 1.00 O ATOM 56 CB ASP A 4 3.712 6.286 -9.863 1.00 1.00 C ATOM 57 CG ASP A 4 4.518 7.561 -9.829 1.00 1.00 C ATOM 58 OD1 ASP A 4 4.007 8.646 -10.220 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.658 7.529 -9.310 1.00 1.00 O ATOM 0 H ASP A 4 2.420 4.327 -8.759 1.00 1.00 H new ATOM 0 HA ASP A 4 2.932 7.110 -8.097 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.354 5.431 -9.651 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.294 6.132 -10.858 1.00 1.00 H new ATOM 64 N VAL A 5 0.252 6.802 -8.483 1.00 1.00 N ATOM 65 CA VAL A 5 -1.027 7.430 -8.616 1.00 1.00 C ATOM 66 C VAL A 5 -0.848 8.784 -7.986 1.00 1.00 C ATOM 67 O VAL A 5 -0.515 8.917 -6.804 1.00 1.00 O ATOM 68 CB VAL A 5 -2.161 6.644 -7.982 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.468 7.459 -8.009 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.344 5.342 -8.785 1.00 1.00 C ATOM 0 H VAL A 5 0.327 6.238 -7.636 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.326 7.493 -9.662 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.921 6.425 -6.942 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.268 6.878 -7.550 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.329 8.387 -7.455 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.732 7.689 -9.041 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.154 4.757 -8.350 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.586 5.584 -9.820 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.421 4.763 -8.754 1.00 1.00 H new ATOM 80 N LYS A 6 -0.965 9.828 -8.813 1.00 1.00 N ATOM 81 CA LYS A 6 -0.665 11.174 -8.413 1.00 1.00 C ATOM 82 C LYS A 6 -1.956 11.889 -8.144 1.00 1.00 C ATOM 83 O LYS A 6 -2.974 11.670 -8.797 1.00 1.00 O ATOM 84 CB LYS A 6 0.193 11.905 -9.452 1.00 1.00 C ATOM 85 CG LYS A 6 1.589 11.261 -9.573 1.00 1.00 C ATOM 86 CD LYS A 6 2.350 11.628 -10.860 1.00 1.00 C ATOM 87 CE LYS A 6 1.939 10.840 -12.116 1.00 1.00 C ATOM 88 NZ LYS A 6 2.254 9.405 -11.975 1.00 1.00 N ATOM 0 H LYS A 6 -1.274 9.744 -9.782 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.067 11.155 -7.502 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.306 11.883 -10.421 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.296 12.953 -9.171 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.189 11.559 -8.713 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.481 10.177 -9.526 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.208 12.691 -11.056 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.415 11.475 -10.688 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.871 10.964 -12.293 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.455 11.244 -12.987 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.274 8.960 -12.915 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.183 9.297 -11.521 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.527 8.946 -11.390 1.00 1.00 H new ATOM 102 N CYS A 7 -1.948 12.696 -7.087 1.00 1.00 N ATOM 103 CA CYS A 7 -3.175 13.115 -6.467 1.00 1.00 C ATOM 104 C CYS A 7 -3.192 14.496 -5.869 1.00 1.00 C ATOM 105 O CYS A 7 -2.198 15.064 -5.428 1.00 1.00 O ATOM 106 CB CYS A 7 -3.581 12.102 -5.369 1.00 1.00 C ATOM 107 SG CYS A 7 -2.204 11.487 -4.340 1.00 1.00 S ATOM 0 H CYS A 7 -1.102 13.065 -6.652 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.885 13.150 -7.293 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.320 12.571 -4.719 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.069 11.250 -5.844 1.00 1.00 H new ATOM 112 N THR A 8 -4.421 15.026 -5.824 1.00 1.00 N ATOM 113 CA THR A 8 -4.816 16.266 -5.177 1.00 1.00 C ATOM 114 C THR A 8 -5.687 15.980 -3.973 1.00 1.00 C ATOM 115 O THR A 8 -6.183 16.874 -3.297 1.00 1.00 O ATOM 116 CB THR A 8 -5.634 17.149 -6.115 1.00 1.00 C ATOM 117 OG1 THR A 8 -6.685 16.407 -6.737 1.00 1.00 O ATOM 118 CG2 THR A 8 -4.728 17.658 -7.242 1.00 1.00 C ATOM 0 H THR A 8 -5.212 14.563 -6.271 1.00 1.00 H new ATOM 0 HA THR A 8 -3.896 16.774 -4.888 1.00 1.00 H new ATOM 0 HB THR A 8 -6.051 17.964 -5.523 1.00 1.00 H new ATOM 0 HG1 THR A 8 -7.194 16.997 -7.331 1.00 1.00 H new ATOM 0 HG21 THR A 8 -5.306 18.290 -7.916 1.00 1.00 H new ATOM 0 HG22 THR A 8 -3.908 18.236 -6.816 1.00 1.00 H new ATOM 0 HG23 THR A 8 -4.325 16.810 -7.796 1.00 1.00 H new ATOM 126 N SER A 9 -5.933 14.692 -3.692 1.00 1.00 N ATOM 127 CA SER A 9 -6.884 14.269 -2.682 1.00 1.00 C ATOM 128 C SER A 9 -6.749 12.779 -2.481 1.00 1.00 C ATOM 129 O SER A 9 -6.364 12.090 -3.427 1.00 1.00 O ATOM 130 CB SER A 9 -8.349 14.519 -3.129 1.00 1.00 C ATOM 131 OG SER A 9 -8.755 15.835 -2.778 1.00 1.00 O ATOM 0 H SER A 9 -5.469 13.918 -4.168 1.00 1.00 H new ATOM 0 HA SER A 9 -6.672 14.837 -1.776 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.436 14.380 -4.207 1.00 1.00 H new ATOM 0 HB3 SER A 9 -9.009 13.790 -2.659 1.00 1.00 H new ATOM 0 HG SER A 9 -8.001 16.451 -2.889 1.00 1.00 H new ATOM 137 N PRO A 10 -7.078 12.194 -1.325 1.00 1.00 N ATOM 138 CA PRO A 10 -6.979 10.747 -1.105 1.00 1.00 C ATOM 139 C PRO A 10 -7.951 9.974 -1.976 1.00 1.00 C ATOM 140 O PRO A 10 -7.626 8.881 -2.430 1.00 1.00 O ATOM 141 CB PRO A 10 -7.318 10.595 0.383 1.00 1.00 C ATOM 142 CG PRO A 10 -8.171 11.819 0.731 1.00 1.00 C ATOM 143 CD PRO A 10 -7.553 12.909 -0.132 1.00 1.00 C ATOM 0 HA PRO A 10 -5.998 10.348 -1.365 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.863 9.670 0.570 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.414 10.560 0.991 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.223 11.661 0.493 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.117 12.062 1.792 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.284 13.675 -0.391 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.735 13.411 0.385 1.00 1.00 H new ATOM 151 N LYS A 11 -9.123 10.570 -2.272 1.00 1.00 N ATOM 152 CA LYS A 11 -10.201 10.041 -3.095 1.00 1.00 C ATOM 153 C LYS A 11 -9.712 9.449 -4.398 1.00 1.00 C ATOM 154 O LYS A 11 -10.069 8.350 -4.812 1.00 1.00 O ATOM 155 CB LYS A 11 -11.182 11.208 -3.400 1.00 1.00 C ATOM 156 CG LYS A 11 -12.317 10.905 -4.398 1.00 1.00 C ATOM 157 CD LYS A 11 -13.050 12.196 -4.808 1.00 1.00 C ATOM 158 CE LYS A 11 -14.069 12.047 -5.946 1.00 1.00 C ATOM 159 NZ LYS A 11 -13.411 11.537 -7.169 1.00 1.00 N ATOM 0 H LYS A 11 -9.345 11.498 -1.912 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.685 9.234 -2.545 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.630 11.532 -2.461 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -10.604 12.049 -3.784 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -11.908 10.418 -5.283 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -13.024 10.208 -3.949 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -13.565 12.594 -3.933 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -12.307 12.936 -5.104 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -14.864 11.366 -5.643 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -14.536 13.010 -6.152 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -13.747 12.074 -7.994 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -12.381 11.647 -7.080 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -13.643 10.531 -7.294 1.00 1.00 H new ATOM 173 N GLN A 12 -8.822 10.199 -5.052 1.00 1.00 N ATOM 174 CA GLN A 12 -8.298 9.899 -6.366 1.00 1.00 C ATOM 175 C GLN A 12 -7.418 8.661 -6.413 1.00 1.00 C ATOM 176 O GLN A 12 -7.210 8.082 -7.472 1.00 1.00 O ATOM 177 CB GLN A 12 -7.551 11.134 -6.931 1.00 1.00 C ATOM 178 CG GLN A 12 -8.438 12.403 -7.048 1.00 1.00 C ATOM 179 CD GLN A 12 -9.633 12.204 -7.984 1.00 1.00 C ATOM 180 OE1 GLN A 12 -10.792 12.109 -7.561 1.00 1.00 O ATOM 181 NE2 GLN A 12 -9.355 12.142 -9.304 1.00 1.00 N ATOM 0 H GLN A 12 -8.440 11.059 -4.659 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.156 9.666 -6.996 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.698 11.356 -6.290 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -7.154 10.888 -7.916 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -8.799 12.681 -6.058 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -7.832 13.233 -7.411 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -8.391 12.223 -9.626 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -10.109 12.014 -9.979 1.00 1.00 H new ATOM 190 N CYS A 13 -6.923 8.198 -5.253 1.00 1.00 N ATOM 191 CA CYS A 13 -6.169 6.960 -5.181 1.00 1.00 C ATOM 192 C CYS A 13 -6.999 5.796 -4.655 1.00 1.00 C ATOM 193 O CYS A 13 -6.582 4.638 -4.685 1.00 1.00 O ATOM 194 CB CYS A 13 -4.921 7.188 -4.314 1.00 1.00 C ATOM 195 SG CYS A 13 -3.745 5.799 -4.362 1.00 1.00 S ATOM 0 H CYS A 13 -7.038 8.672 -4.357 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.872 6.681 -6.192 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.416 8.094 -4.648 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.230 7.358 -3.283 1.00 1.00 H new ATOM 200 N LEU A 14 -8.233 6.055 -4.188 1.00 1.00 N ATOM 201 CA LEU A 14 -9.048 5.022 -3.569 1.00 1.00 C ATOM 202 C LEU A 14 -9.468 3.907 -4.541 1.00 1.00 C ATOM 203 O LEU A 14 -9.275 2.738 -4.201 1.00 1.00 O ATOM 204 CB LEU A 14 -10.192 5.655 -2.724 1.00 1.00 C ATOM 205 CG LEU A 14 -10.930 4.738 -1.715 1.00 1.00 C ATOM 206 CD1 LEU A 14 -11.963 3.803 -2.365 1.00 1.00 C ATOM 207 CD2 LEU A 14 -9.970 3.948 -0.812 1.00 1.00 C ATOM 0 H LEU A 14 -8.678 6.972 -4.232 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.428 4.479 -2.856 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -9.775 6.496 -2.171 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -10.933 6.062 -3.412 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.488 5.429 -1.083 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -12.437 3.194 -1.596 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -12.721 4.397 -2.875 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -11.464 3.155 -3.085 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -10.545 3.324 -0.127 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -9.329 3.316 -1.427 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -9.354 4.642 -0.240 1.00 1.00 H new ATOM 219 N PRO A 15 -9.959 4.147 -5.764 1.00 1.00 N ATOM 220 CA PRO A 15 -10.168 3.083 -6.745 1.00 1.00 C ATOM 221 C PRO A 15 -8.925 2.268 -7.121 1.00 1.00 C ATOM 222 O PRO A 15 -9.105 1.051 -7.120 1.00 1.00 O ATOM 223 CB PRO A 15 -10.835 3.784 -7.944 1.00 1.00 C ATOM 224 CG PRO A 15 -11.504 5.016 -7.325 1.00 1.00 C ATOM 225 CD PRO A 15 -10.534 5.417 -6.216 1.00 1.00 C ATOM 0 HA PRO A 15 -10.795 2.299 -6.320 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.102 4.065 -8.701 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.564 3.136 -8.431 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -11.633 5.814 -8.056 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -12.493 4.782 -6.930 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.764 6.093 -6.586 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.048 5.933 -5.405 1.00 1.00 H new ATOM 233 N PRO A 16 -7.702 2.736 -7.419 1.00 1.00 N ATOM 234 CA PRO A 16 -6.571 1.843 -7.669 1.00 1.00 C ATOM 235 C PRO A 16 -6.140 1.091 -6.437 1.00 1.00 C ATOM 236 O PRO A 16 -5.759 -0.067 -6.515 1.00 1.00 O ATOM 237 CB PRO A 16 -5.442 2.752 -8.179 1.00 1.00 C ATOM 238 CG PRO A 16 -5.890 4.186 -7.886 1.00 1.00 C ATOM 239 CD PRO A 16 -7.412 4.099 -7.855 1.00 1.00 C ATOM 0 HA PRO A 16 -6.843 1.072 -8.390 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.502 2.526 -7.676 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.275 2.606 -9.246 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.491 4.542 -6.936 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.545 4.877 -8.656 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.836 4.832 -7.168 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.839 4.299 -8.838 1.00 1.00 H new ATOM 247 N CYS A 17 -6.207 1.715 -5.260 1.00 1.00 N ATOM 248 CA CYS A 17 -5.944 1.052 -4.002 1.00 1.00 C ATOM 249 C CYS A 17 -6.834 -0.140 -3.794 1.00 1.00 C ATOM 250 O CYS A 17 -6.407 -1.243 -3.462 1.00 1.00 O ATOM 251 CB CYS A 17 -6.080 1.994 -2.789 1.00 1.00 C ATOM 252 SG CYS A 17 -4.530 2.877 -2.517 1.00 1.00 S ATOM 0 H CYS A 17 -6.448 2.701 -5.163 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.908 0.721 -4.068 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.888 2.705 -2.959 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.342 1.420 -1.900 1.00 1.00 H new ATOM 257 N LYS A 18 -8.124 0.037 -4.050 1.00 1.00 N ATOM 258 CA LYS A 18 -9.085 -1.031 -4.053 1.00 1.00 C ATOM 259 C LYS A 18 -9.018 -2.018 -5.189 1.00 1.00 C ATOM 260 O LYS A 18 -9.710 -3.034 -5.140 1.00 1.00 O ATOM 261 CB LYS A 18 -10.527 -0.467 -3.976 1.00 1.00 C ATOM 262 CG LYS A 18 -11.039 -0.243 -2.546 1.00 1.00 C ATOM 263 CD LYS A 18 -11.144 -1.524 -1.695 1.00 1.00 C ATOM 264 CE LYS A 18 -11.899 -2.704 -2.333 1.00 1.00 C ATOM 265 NZ LYS A 18 -10.967 -3.735 -2.853 1.00 1.00 N ATOM 0 H LYS A 18 -8.528 0.949 -4.264 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.811 -1.602 -3.166 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.564 0.479 -4.516 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.201 -1.153 -4.488 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.375 0.459 -2.042 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -12.021 0.227 -2.595 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -10.135 -1.856 -1.449 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -11.635 -1.272 -0.755 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.563 -3.153 -1.595 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.527 -2.338 -3.145 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.468 -4.642 -2.944 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.609 -3.442 -3.785 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.169 -3.845 -2.195 1.00 1.00 H new ATOM 279 N ALA A 19 -8.220 -1.743 -6.219 1.00 1.00 N ATOM 280 CA ALA A 19 -8.105 -2.577 -7.393 1.00 1.00 C ATOM 281 C ALA A 19 -7.373 -3.855 -7.066 1.00 1.00 C ATOM 282 O ALA A 19 -7.886 -4.970 -7.085 1.00 1.00 O ATOM 283 CB ALA A 19 -7.347 -1.808 -8.492 1.00 1.00 C ATOM 0 H ALA A 19 -7.626 -0.914 -6.252 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.105 -2.832 -7.745 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.258 -2.435 -9.379 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.893 -0.899 -8.743 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.352 -1.546 -8.132 1.00 1.00 H new ATOM 289 N GLN A 20 -6.098 -3.638 -6.732 1.00 1.00 N ATOM 290 CA GLN A 20 -5.082 -4.618 -6.581 1.00 1.00 C ATOM 291 C GLN A 20 -4.604 -4.698 -5.155 1.00 1.00 C ATOM 292 O GLN A 20 -4.180 -5.744 -4.671 1.00 1.00 O ATOM 293 CB GLN A 20 -3.852 -4.333 -7.488 1.00 1.00 C ATOM 294 CG GLN A 20 -4.162 -4.008 -8.973 1.00 1.00 C ATOM 295 CD GLN A 20 -5.100 -4.993 -9.675 1.00 1.00 C ATOM 296 OE1 GLN A 20 -6.056 -4.587 -10.334 1.00 1.00 O ATOM 297 NE2 GLN A 20 -4.826 -6.310 -9.563 1.00 1.00 N ATOM 0 H GLN A 20 -5.750 -2.696 -6.553 1.00 1.00 H new ATOM 0 HA GLN A 20 -5.535 -5.564 -6.877 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.298 -3.497 -7.062 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -3.194 -5.201 -7.457 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -4.602 -3.012 -9.026 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -3.222 -3.971 -9.524 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -4.027 -6.619 -9.010 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -5.418 -6.996 -10.031 1.00 1.00 H new ATOM 306 N PHE A 21 -4.589 -3.552 -4.457 1.00 1.00 N ATOM 307 CA PHE A 21 -3.749 -3.379 -3.312 1.00 1.00 C ATOM 308 C PHE A 21 -4.408 -3.688 -1.992 1.00 1.00 C ATOM 309 O PHE A 21 -3.708 -3.915 -1.010 1.00 1.00 O ATOM 310 CB PHE A 21 -3.232 -1.929 -3.342 1.00 1.00 C ATOM 311 CG PHE A 21 -2.233 -1.767 -4.458 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.067 -2.552 -4.492 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.475 -0.870 -5.510 1.00 1.00 C ATOM 314 CE1 PHE A 21 -0.159 -2.442 -5.552 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.577 -0.769 -6.581 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.415 -1.547 -6.599 1.00 1.00 C ATOM 0 H PHE A 21 -5.161 -2.739 -4.686 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.938 -4.104 -3.378 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.064 -1.239 -3.483 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -2.769 -1.678 -2.388 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.869 -3.248 -3.691 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.361 -0.252 -5.494 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.737 -3.046 -5.563 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.783 -0.089 -7.394 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.283 -1.458 -7.418 1.00 1.00 H new ATOM 326 N GLY A 22 -5.748 -3.738 -1.890 1.00 1.00 N ATOM 327 CA GLY A 22 -6.287 -4.301 -0.667 1.00 1.00 C ATOM 328 C GLY A 22 -7.758 -4.572 -0.656 1.00 1.00 C ATOM 329 O GLY A 22 -8.537 -4.146 -1.513 1.00 1.00 O ATOM 0 H GLY A 22 -6.422 -3.420 -2.586 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -5.765 -5.236 -0.461 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.058 -3.621 0.153 1.00 1.00 H new ATOM 333 N ILE A 23 -8.198 -5.312 0.368 1.00 1.00 N ATOM 334 CA ILE A 23 -9.518 -5.868 0.485 1.00 1.00 C ATOM 335 C ILE A 23 -10.543 -4.791 0.727 1.00 1.00 C ATOM 336 O ILE A 23 -11.525 -4.679 0.000 1.00 1.00 O ATOM 337 CB ILE A 23 -9.534 -7.000 1.512 1.00 1.00 C ATOM 338 CG1 ILE A 23 -10.930 -7.645 1.572 1.00 1.00 C ATOM 339 CG2 ILE A 23 -9.024 -6.563 2.906 1.00 1.00 C ATOM 340 CD1 ILE A 23 -10.963 -8.978 2.329 1.00 1.00 C ATOM 0 H ILE A 23 -7.604 -5.540 1.165 1.00 1.00 H new ATOM 0 HA ILE A 23 -9.805 -6.324 -0.463 1.00 1.00 H new ATOM 0 HB ILE A 23 -8.824 -7.756 1.176 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -11.621 -6.950 2.049 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -11.290 -7.806 0.556 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -9.060 -7.412 3.589 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -7.997 -6.208 2.823 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -9.655 -5.761 3.289 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -11.980 -9.371 2.329 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -10.298 -9.690 1.840 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -10.635 -8.821 3.356 1.00 1.00 H new ATOM 352 N ARG A 24 -10.289 -3.919 1.704 1.00 1.00 N ATOM 353 CA ARG A 24 -11.117 -2.802 2.042 1.00 1.00 C ATOM 354 C ARG A 24 -10.216 -1.564 2.058 1.00 1.00 C ATOM 355 O ARG A 24 -10.436 -0.609 2.801 1.00 1.00 O ATOM 356 CB ARG A 24 -11.716 -3.190 3.408 1.00 1.00 C ATOM 357 CG ARG A 24 -12.790 -2.256 3.977 1.00 1.00 C ATOM 358 CD ARG A 24 -12.539 -1.860 5.437 1.00 1.00 C ATOM 359 NE ARG A 24 -11.374 -0.924 5.403 1.00 1.00 N ATOM 360 CZ ARG A 24 -10.167 -1.220 5.891 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.823 -2.444 6.259 1.00 1.00 N ATOM 362 NH2 ARG A 24 -9.192 -0.350 5.660 1.00 1.00 N ATOM 0 H ARG A 24 -9.461 -3.991 2.296 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.929 -2.569 1.353 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -12.144 -4.188 3.321 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -10.903 -3.254 4.131 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.838 -1.354 3.366 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -13.762 -2.743 3.902 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.416 -1.379 5.869 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.321 -2.735 6.049 1.00 1.00 H new ATOM 0 HE ARG A 24 -11.509 -0.005 4.982 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -10.492 -3.209 6.175 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -8.888 -2.622 6.627 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -9.382 0.500 5.130 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -8.252 -0.532 6.012 1.00 1.00 H new ATOM 376 N ALA A 25 -9.189 -1.599 1.172 1.00 1.00 N ATOM 377 CA ALA A 25 -8.013 -0.730 1.111 1.00 1.00 C ATOM 378 C ALA A 25 -8.172 0.749 1.390 1.00 1.00 C ATOM 379 O ALA A 25 -9.210 1.357 1.133 1.00 1.00 O ATOM 380 CB ALA A 25 -7.334 -0.825 -0.265 1.00 1.00 C ATOM 0 H ALA A 25 -9.172 -2.296 0.427 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.433 -1.130 1.943 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.463 -0.171 -0.287 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.020 -1.853 -0.446 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.037 -0.519 -1.040 1.00 1.00 H new ATOM 386 N GLY A 26 -7.092 1.391 1.888 1.00 1.00 N ATOM 387 CA GLY A 26 -7.103 2.813 2.160 1.00 1.00 C ATOM 388 C GLY A 26 -6.109 3.472 1.283 1.00 1.00 C ATOM 389 O GLY A 26 -5.231 2.842 0.705 1.00 1.00 O ATOM 0 H GLY A 26 -6.208 0.930 2.104 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.096 3.224 1.981 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.865 2.999 3.207 1.00 1.00 H new ATOM 393 N ALA A 27 -6.206 4.787 1.168 1.00 1.00 N ATOM 394 CA ALA A 27 -5.437 5.514 0.206 1.00 1.00 C ATOM 395 C ALA A 27 -5.299 6.916 0.714 1.00 1.00 C ATOM 396 O ALA A 27 -6.277 7.542 1.121 1.00 1.00 O ATOM 397 CB ALA A 27 -6.198 5.540 -1.120 1.00 1.00 C ATOM 0 H ALA A 27 -6.820 5.365 1.741 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.460 5.053 0.056 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -5.620 6.092 -1.861 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.355 4.520 -1.470 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.163 6.027 -0.976 1.00 1.00 H new ATOM 403 N LYS A 28 -4.084 7.470 0.735 1.00 1.00 N ATOM 404 CA LYS A 28 -3.965 8.868 1.062 1.00 1.00 C ATOM 405 C LYS A 28 -2.810 9.454 0.318 1.00 1.00 C ATOM 406 O LYS A 28 -2.013 8.759 -0.288 1.00 1.00 O ATOM 407 CB LYS A 28 -3.989 9.151 2.591 1.00 1.00 C ATOM 408 CG LYS A 28 -3.000 8.324 3.422 1.00 1.00 C ATOM 409 CD LYS A 28 -1.640 9.004 3.618 1.00 1.00 C ATOM 410 CE LYS A 28 -1.533 9.919 4.848 1.00 1.00 C ATOM 411 NZ LYS A 28 -1.892 9.186 6.085 1.00 1.00 N ATOM 0 H LYS A 28 -3.209 6.985 0.536 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.858 9.392 0.721 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -3.780 10.208 2.752 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -4.996 8.965 2.963 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -3.440 8.122 4.399 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.848 7.360 2.936 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -0.874 8.232 3.692 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -1.415 9.592 2.728 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -0.517 10.306 4.931 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -2.192 10.778 4.725 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -1.418 9.626 6.899 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -2.922 9.222 6.223 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.588 8.195 6.002 1.00 1.00 H new ATOM 425 N CYS A 29 -2.741 10.784 0.302 1.00 1.00 N ATOM 426 CA CYS A 29 -1.902 11.521 -0.610 1.00 1.00 C ATOM 427 C CYS A 29 -0.914 12.378 0.141 1.00 1.00 C ATOM 428 O CYS A 29 -1.267 13.015 1.127 1.00 1.00 O ATOM 429 CB CYS A 29 -2.768 12.419 -1.530 1.00 1.00 C ATOM 430 SG CYS A 29 -1.865 12.974 -3.003 1.00 1.00 S ATOM 0 H CYS A 29 -3.278 11.377 0.935 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.353 10.801 -1.217 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.657 11.869 -1.838 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.110 13.288 -0.968 1.00 1.00 H new ATOM 435 N MET A 30 0.349 12.396 -0.286 1.00 1.00 N ATOM 436 CA MET A 30 1.351 13.315 0.181 1.00 1.00 C ATOM 437 C MET A 30 2.428 13.418 -0.874 1.00 1.00 C ATOM 438 O MET A 30 2.684 12.464 -1.610 1.00 1.00 O ATOM 439 CB MET A 30 1.901 12.826 1.534 1.00 1.00 C ATOM 440 CG MET A 30 2.954 13.706 2.231 1.00 1.00 C ATOM 441 SD MET A 30 4.663 13.270 1.795 1.00 1.00 S ATOM 442 CE MET A 30 5.430 14.622 2.731 1.00 1.00 C ATOM 0 H MET A 30 0.700 11.745 -0.989 1.00 1.00 H new ATOM 0 HA MET A 30 0.934 14.309 0.343 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.059 12.705 2.216 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.335 11.837 1.384 1.00 1.00 H new ATOM 0 HG2 MET A 30 2.775 14.749 1.970 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.830 13.622 3.311 1.00 1.00 H new ATOM 0 HE1 MET A 30 6.513 14.572 2.620 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.070 15.578 2.351 1.00 1.00 H new ATOM 0 HE3 MET A 30 5.168 14.529 3.785 1.00 1.00 H new ATOM 452 N ASN A 31 3.028 14.617 -1.028 1.00 1.00 N ATOM 453 CA ASN A 31 3.998 14.973 -2.062 1.00 1.00 C ATOM 454 C ASN A 31 3.377 14.824 -3.449 1.00 1.00 C ATOM 455 O ASN A 31 4.014 14.445 -4.428 1.00 1.00 O ATOM 456 CB ASN A 31 5.322 14.173 -1.887 1.00 1.00 C ATOM 457 CG ASN A 31 6.559 14.908 -2.397 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.463 15.194 -1.617 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.627 15.216 -3.706 1.00 1.00 N ATOM 0 H ASN A 31 2.833 15.396 -0.399 1.00 1.00 H new ATOM 0 HA ASN A 31 4.268 16.023 -1.953 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.458 13.941 -0.831 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.233 13.222 -2.413 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.446 15.700 -4.074 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.860 14.965 -4.329 1.00 1.00 H new ATOM 466 N GLY A 32 2.056 15.078 -3.512 1.00 1.00 N ATOM 467 CA GLY A 32 1.224 14.882 -4.696 1.00 1.00 C ATOM 468 C GLY A 32 1.100 13.456 -5.173 1.00 1.00 C ATOM 469 O GLY A 32 0.754 13.214 -6.325 1.00 1.00 O ATOM 0 H GLY A 32 1.531 15.435 -2.714 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.225 15.264 -4.484 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.630 15.485 -5.508 1.00 1.00 H new ATOM 473 N LYS A 33 1.385 12.439 -4.334 1.00 1.00 N ATOM 474 CA LYS A 33 1.416 11.079 -4.801 1.00 1.00 C ATOM 475 C LYS A 33 0.960 10.164 -3.679 1.00 1.00 C ATOM 476 O LYS A 33 1.091 10.465 -2.490 1.00 1.00 O ATOM 477 CB LYS A 33 2.864 10.756 -5.269 1.00 1.00 C ATOM 478 CG LYS A 33 3.053 9.430 -6.019 1.00 1.00 C ATOM 479 CD LYS A 33 4.502 9.190 -6.497 1.00 1.00 C ATOM 480 CE LYS A 33 5.025 10.227 -7.509 1.00 1.00 C ATOM 481 NZ LYS A 33 6.263 9.748 -8.156 1.00 1.00 N ATOM 0 H LYS A 33 1.592 12.554 -3.342 1.00 1.00 H new ATOM 0 HA LYS A 33 0.743 10.930 -5.645 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.205 11.566 -5.914 1.00 1.00 H new ATOM 0 HB3 LYS A 33 3.514 10.751 -4.394 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.753 8.608 -5.368 1.00 1.00 H new ATOM 0 HG3 LYS A 33 2.387 9.412 -6.882 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.161 9.185 -5.629 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.562 8.200 -6.948 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.264 10.419 -8.266 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.216 11.173 -7.002 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.378 10.219 -9.076 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.079 9.968 -7.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.205 8.719 -8.298 1.00 1.00 H new ATOM 495 N CYS A 34 0.379 9.014 -4.019 1.00 1.00 N ATOM 496 CA CYS A 34 -0.305 8.157 -3.072 1.00 1.00 C ATOM 497 C CYS A 34 0.555 7.442 -2.037 1.00 1.00 C ATOM 498 O CYS A 34 1.780 7.336 -2.142 1.00 1.00 O ATOM 499 CB CYS A 34 -1.157 7.129 -3.850 1.00 1.00 C ATOM 500 SG CYS A 34 -2.445 6.264 -2.905 1.00 1.00 S ATOM 0 H CYS A 34 0.374 8.654 -4.973 1.00 1.00 H new ATOM 0 HA CYS A 34 -0.912 8.837 -2.474 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.633 7.643 -4.685 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.487 6.382 -4.276 1.00 1.00 H new ATOM 505 N LYS A 35 -0.091 6.957 -0.973 1.00 1.00 N ATOM 506 CA LYS A 35 0.401 6.138 0.081 1.00 1.00 C ATOM 507 C LYS A 35 -0.804 5.314 0.436 1.00 1.00 C ATOM 508 O LYS A 35 -1.731 5.739 1.121 1.00 1.00 O ATOM 509 CB LYS A 35 0.957 6.895 1.314 1.00 1.00 C ATOM 510 CG LYS A 35 2.339 7.522 1.069 1.00 1.00 C ATOM 511 CD LYS A 35 2.281 9.030 0.771 1.00 1.00 C ATOM 512 CE LYS A 35 3.538 9.570 0.073 1.00 1.00 C ATOM 513 NZ LYS A 35 3.401 9.418 -1.376 1.00 1.00 N ATOM 0 H LYS A 35 -1.080 7.166 -0.837 1.00 1.00 H new ATOM 0 HA LYS A 35 1.273 5.568 -0.240 1.00 1.00 H new ATOM 0 HB2 LYS A 35 0.255 7.679 1.597 1.00 1.00 H new ATOM 0 HB3 LYS A 35 1.022 6.206 2.156 1.00 1.00 H new ATOM 0 HG2 LYS A 35 2.966 7.356 1.945 1.00 1.00 H new ATOM 0 HG3 LYS A 35 2.818 7.012 0.233 1.00 1.00 H new ATOM 0 HD2 LYS A 35 1.412 9.235 0.145 1.00 1.00 H new ATOM 0 HD3 LYS A 35 2.135 9.571 1.706 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.684 10.620 0.326 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.419 9.033 0.423 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.320 9.591 -1.832 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 3.082 8.453 -1.595 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 2.704 10.102 -1.732 1.00 1.00 H new ATOM 527 N CYS A 36 -0.831 4.131 -0.159 1.00 1.00 N ATOM 528 CA CYS A 36 -1.889 3.150 -0.119 1.00 1.00 C ATOM 529 C CYS A 36 -1.765 2.213 1.068 1.00 1.00 C ATOM 530 O CYS A 36 -0.689 1.668 1.339 1.00 1.00 O ATOM 531 CB CYS A 36 -1.844 2.356 -1.433 1.00 1.00 C ATOM 532 SG CYS A 36 -3.337 1.412 -1.801 1.00 1.00 S ATOM 0 H CYS A 36 -0.046 3.813 -0.727 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.843 3.664 -0.005 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.658 3.049 -2.253 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -0.997 1.670 -1.398 1.00 1.00 H new ATOM 537 N TYR A 37 -2.857 1.971 1.815 1.00 1.00 N ATOM 538 CA TYR A 37 -2.862 1.129 2.980 1.00 1.00 C ATOM 539 C TYR A 37 -3.480 -0.192 2.568 1.00 1.00 C ATOM 540 O TYR A 37 -4.665 -0.206 2.230 1.00 1.00 O ATOM 541 CB TYR A 37 -3.709 1.794 4.090 1.00 1.00 C ATOM 542 CG TYR A 37 -3.040 3.031 4.652 1.00 1.00 C ATOM 543 CD1 TYR A 37 -1.727 2.977 5.158 1.00 1.00 C ATOM 544 CD2 TYR A 37 -3.751 4.237 4.759 1.00 1.00 C ATOM 545 CE1 TYR A 37 -1.133 4.108 5.737 1.00 1.00 C ATOM 546 CE2 TYR A 37 -3.166 5.364 5.357 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.851 5.304 5.833 1.00 1.00 C ATOM 548 OH TYR A 37 -1.244 6.417 6.458 1.00 1.00 O ATOM 0 H TYR A 37 -3.770 2.374 1.604 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.854 0.976 3.366 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.686 2.062 3.689 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.880 1.078 4.894 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -1.170 2.053 5.100 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -4.759 4.298 4.377 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -0.120 4.055 6.109 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -3.732 6.279 5.450 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.273 6.376 6.329 1.00 1.00 H new ATOM 558 N PRO A 38 -2.757 -1.314 2.506 1.00 1.00 N ATOM 559 CA PRO A 38 -3.250 -2.526 1.863 1.00 1.00 C ATOM 560 C PRO A 38 -4.060 -3.395 2.810 1.00 1.00 C ATOM 561 O PRO A 38 -3.728 -4.550 3.065 1.00 1.00 O ATOM 562 CB PRO A 38 -1.931 -3.203 1.443 1.00 1.00 C ATOM 563 CG PRO A 38 -0.970 -2.881 2.593 1.00 1.00 C ATOM 564 CD PRO A 38 -1.390 -1.472 3.012 1.00 1.00 C ATOM 0 HA PRO A 38 -3.938 -2.339 1.039 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.056 -4.278 1.316 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.565 -2.811 0.494 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -1.070 -3.592 3.413 1.00 1.00 H new ATOM 0 HG3 PRO A 38 0.070 -2.912 2.270 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -1.355 -1.356 4.095 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.724 -0.720 2.589 1.00 1.00 H new