USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 273 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 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 CYS SG : rot -150:sc= -0.374 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0022) USER MOD Single : A 10 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.15) USER MOD Single : A 14 SER OG : rot 86:sc= 1.06 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.146 K(o=-0.15,f=-2.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 65:sc= 0.163 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.392 -2.026 0.236 1.00 0.00 N ATOM 32 CA SER A 4 -4.248 -3.402 -0.225 1.00 0.00 C ATOM 33 C SER A 4 -4.503 -4.386 0.913 1.00 0.00 C ATOM 34 O SER A 4 -4.857 -3.990 2.023 1.00 0.00 O ATOM 35 CB SER A 4 -2.848 -3.624 -0.803 1.00 0.00 C ATOM 36 OG SER A 4 -2.821 -3.348 -2.192 1.00 0.00 O ATOM 0 HA SER A 4 -4.988 -3.577 -1.006 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.132 -2.983 -0.288 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.538 -4.654 -0.627 1.00 0.00 H new ATOM 0 HG SER A 4 -1.916 -3.495 -2.537 1.00 0.00 H new ATOM 42 N ASP A 5 -4.321 -5.671 0.627 1.00 0.00 N ATOM 43 CA ASP A 5 -4.530 -6.713 1.625 1.00 0.00 C ATOM 44 C ASP A 5 -3.226 -7.047 2.343 1.00 0.00 C ATOM 45 O ASP A 5 -2.192 -7.256 1.708 1.00 0.00 O ATOM 46 CB ASP A 5 -5.102 -7.970 0.968 1.00 0.00 C ATOM 47 CG ASP A 5 -6.130 -7.649 -0.098 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.730 -7.184 -1.186 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.334 -7.862 0.155 1.00 0.00 O ATOM 0 H ASP A 5 -4.029 -6.015 -0.288 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.243 -6.340 2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.290 -8.546 0.524 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.559 -8.600 1.731 1.00 0.00 H new ATOM 54 N ARG A 6 -3.282 -7.096 3.670 1.00 0.00 N ATOM 55 CA ARG A 6 -2.105 -7.402 4.474 1.00 0.00 C ATOM 56 C ARG A 6 -2.308 -8.691 5.265 1.00 0.00 C ATOM 57 O ARG A 6 -1.348 -9.384 5.599 1.00 0.00 O ATOM 58 CB ARG A 6 -1.799 -6.247 5.429 1.00 0.00 C ATOM 59 CG ARG A 6 -3.038 -5.516 5.917 1.00 0.00 C ATOM 60 CD ARG A 6 -3.417 -4.377 4.983 1.00 0.00 C ATOM 61 NE ARG A 6 -2.536 -3.223 5.141 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.527 -2.447 6.219 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.347 -2.700 7.229 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.695 -1.415 6.288 1.00 0.00 N ATOM 0 H ARG A 6 -4.130 -6.928 4.211 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.260 -7.539 3.799 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.253 -6.633 6.290 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.142 -5.536 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.869 -6.217 5.993 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.859 -5.123 6.918 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.376 -4.726 3.951 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.447 -4.076 5.177 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.892 -3.001 4.382 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.987 -3.492 7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.338 -2.102 8.055 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.062 -1.217 5.513 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.689 -0.820 7.116 1.00 0.00 H new ATOM 78 N ALA A 7 -3.565 -9.005 5.563 1.00 0.00 N ATOM 79 CA ALA A 7 -3.894 -10.210 6.313 1.00 0.00 C ATOM 80 C ALA A 7 -3.259 -11.443 5.679 1.00 0.00 C ATOM 81 O ALA A 7 -2.671 -11.365 4.600 1.00 0.00 O ATOM 82 CB ALA A 7 -5.404 -10.379 6.404 1.00 0.00 C ATOM 0 H ALA A 7 -4.372 -8.441 5.296 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.490 -10.103 7.320 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.636 -11.283 6.967 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.837 -9.516 6.910 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.822 -10.459 5.401 1.00 0.00 H new ATOM 88 N HIS A 8 -3.380 -12.580 6.356 1.00 0.00 N ATOM 89 CA HIS A 8 -2.817 -13.830 5.858 1.00 0.00 C ATOM 90 C HIS A 8 -3.264 -14.094 4.424 1.00 0.00 C ATOM 91 O HIS A 8 -2.557 -14.739 3.651 1.00 0.00 O ATOM 92 CB HIS A 8 -3.233 -14.995 6.757 1.00 0.00 C ATOM 93 CG HIS A 8 -2.274 -15.260 7.877 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.638 -16.470 8.053 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.843 -14.460 8.881 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.858 -16.405 9.117 1.00 0.00 C ATOM 97 NE2 HIS A 8 -0.964 -15.195 9.637 1.00 0.00 N ATOM 0 H HIS A 8 -3.863 -12.662 7.251 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.731 -13.741 5.871 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.218 -14.787 7.175 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.328 -15.895 6.150 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.136 -13.435 9.055 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.239 -17.204 9.497 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.472 -14.861 10.466 1.00 0.00 H new ATOM 105 N GLY A 9 -4.444 -13.590 4.074 1.00 0.00 N ATOM 106 CA GLY A 9 -4.966 -13.783 2.734 1.00 0.00 C ATOM 107 C GLY A 9 -6.315 -14.475 2.731 1.00 0.00 C ATOM 108 O GLY A 9 -7.314 -13.900 2.299 1.00 0.00 O ATOM 0 H GLY A 9 -5.048 -13.051 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.056 -12.816 2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.257 -14.373 2.153 1.00 0.00 H new ATOM 112 N HIS A 10 -6.344 -15.714 3.211 1.00 0.00 N ATOM 113 CA HIS A 10 -7.580 -16.486 3.261 1.00 0.00 C ATOM 114 C HIS A 10 -8.536 -15.915 4.304 1.00 0.00 C ATOM 115 O HIS A 10 -9.726 -16.230 4.309 1.00 0.00 O ATOM 116 CB HIS A 10 -7.279 -17.952 3.575 1.00 0.00 C ATOM 117 CG HIS A 10 -6.956 -18.201 5.017 1.00 0.00 C ATOM 118 ND1 HIS A 10 -7.693 -19.047 5.817 1.00 0.00 N ATOM 119 CD2 HIS A 10 -5.968 -17.710 5.800 1.00 0.00 C ATOM 120 CE1 HIS A 10 -7.173 -19.065 7.032 1.00 0.00 C ATOM 121 NE2 HIS A 10 -6.124 -18.262 7.047 1.00 0.00 N ATOM 0 H HIS A 10 -5.525 -16.205 3.571 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.058 -16.423 2.283 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.139 -18.559 3.294 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.441 -18.282 2.961 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.199 -17.013 5.500 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.542 -19.638 7.869 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.527 -18.082 7.854 1.00 0.00 H new ATOM 129 N ILE A 11 -8.006 -15.075 5.187 1.00 0.00 N ATOM 130 CA ILE A 11 -8.812 -14.461 6.235 1.00 0.00 C ATOM 131 C ILE A 11 -9.801 -13.458 5.651 1.00 0.00 C ATOM 132 O ILE A 11 -10.980 -13.454 6.005 1.00 0.00 O ATOM 133 CB ILE A 11 -7.931 -13.748 7.278 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.963 -14.742 7.924 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.797 -13.081 8.336 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.377 -15.173 9.313 1.00 0.00 C ATOM 0 H ILE A 11 -7.023 -14.804 5.197 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.360 -15.266 6.724 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.349 -12.977 6.774 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.882 -15.623 7.288 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.971 -14.292 7.973 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.160 -12.581 9.066 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.450 -12.348 7.862 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.402 -13.835 8.839 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.645 -15.877 9.709 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.430 -14.300 9.964 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.355 -15.653 9.269 1.00 0.00 H new ATOM 148 N CYS A 12 -9.313 -12.608 4.753 1.00 0.00 N ATOM 149 CA CYS A 12 -10.153 -11.600 4.118 1.00 0.00 C ATOM 150 C CYS A 12 -11.321 -12.250 3.383 1.00 0.00 C ATOM 151 O CYS A 12 -12.464 -11.810 3.502 1.00 0.00 O ATOM 152 CB CYS A 12 -9.327 -10.759 3.142 1.00 0.00 C ATOM 153 SG CYS A 12 -7.764 -10.133 3.839 1.00 0.00 S ATOM 0 H CYS A 12 -8.339 -12.598 4.449 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.553 -10.952 4.898 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.104 -11.359 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.928 -9.913 2.809 1.00 0.00 H new ATOM 158 N GLU A 13 -11.025 -13.301 2.623 1.00 0.00 N ATOM 159 CA GLU A 13 -12.051 -14.011 1.869 1.00 0.00 C ATOM 160 C GLU A 13 -12.937 -14.834 2.799 1.00 0.00 C ATOM 161 O GLU A 13 -14.162 -14.826 2.674 1.00 0.00 O ATOM 162 CB GLU A 13 -11.406 -14.922 0.822 1.00 0.00 C ATOM 163 CG GLU A 13 -10.452 -15.947 1.411 1.00 0.00 C ATOM 164 CD GLU A 13 -9.681 -16.704 0.348 1.00 0.00 C ATOM 165 OE1 GLU A 13 -8.698 -16.147 -0.183 1.00 0.00 O ATOM 166 OE2 GLU A 13 -10.060 -17.856 0.048 1.00 0.00 O ATOM 0 H GLU A 13 -10.084 -13.679 2.514 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.672 -13.272 1.364 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.191 -15.442 0.273 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.866 -14.308 0.101 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.749 -15.444 2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.015 -16.655 2.019 1.00 0.00 H new ATOM 173 N SER A 14 -12.309 -15.545 3.730 1.00 0.00 N ATOM 174 CA SER A 14 -13.040 -16.378 4.678 1.00 0.00 C ATOM 175 C SER A 14 -14.090 -15.560 5.423 1.00 0.00 C ATOM 176 O SER A 14 -15.098 -16.095 5.884 1.00 0.00 O ATOM 177 CB SER A 14 -12.074 -17.019 5.676 1.00 0.00 C ATOM 178 OG SER A 14 -11.396 -18.119 5.095 1.00 0.00 O ATOM 0 H SER A 14 -11.296 -15.561 3.848 1.00 0.00 H new ATOM 0 HA SER A 14 -13.547 -17.164 4.118 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.349 -16.278 6.013 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.623 -17.351 6.557 1.00 0.00 H new ATOM 0 HG SER A 14 -10.602 -17.799 4.619 1.00 0.00 H new ATOM 184 N PHE A 15 -13.846 -14.258 5.536 1.00 0.00 N ATOM 185 CA PHE A 15 -14.770 -13.364 6.225 1.00 0.00 C ATOM 186 C PHE A 15 -14.938 -12.058 5.455 1.00 0.00 C ATOM 187 O PHE A 15 -14.973 -10.977 6.044 1.00 0.00 O ATOM 188 CB PHE A 15 -14.270 -13.074 7.642 1.00 0.00 C ATOM 189 CG PHE A 15 -14.196 -14.295 8.513 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.347 -14.851 9.049 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.976 -14.887 8.797 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.282 -15.975 9.851 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.905 -16.012 9.598 1.00 0.00 C ATOM 194 CZ PHE A 15 -14.060 -16.555 10.127 1.00 0.00 C ATOM 0 H PHE A 15 -13.017 -13.799 5.159 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.740 -13.858 6.283 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.281 -12.619 7.584 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -14.930 -12.344 8.109 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.306 -14.401 8.838 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.070 -14.465 8.388 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -16.187 -16.399 10.261 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.948 -16.466 9.810 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.007 -17.432 10.755 1.00 0.00 H new ATOM 204 N LYS A 16 -15.041 -12.165 4.135 1.00 0.00 N ATOM 205 CA LYS A 16 -15.207 -10.994 3.283 1.00 0.00 C ATOM 206 C LYS A 16 -16.605 -10.403 3.435 1.00 0.00 C ATOM 207 O LYS A 16 -16.796 -9.194 3.302 1.00 0.00 O ATOM 208 CB LYS A 16 -14.955 -11.363 1.819 1.00 0.00 C ATOM 209 CG LYS A 16 -15.769 -12.554 1.344 1.00 0.00 C ATOM 210 CD LYS A 16 -16.518 -12.240 0.059 1.00 0.00 C ATOM 211 CE LYS A 16 -17.919 -11.722 0.342 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.457 -10.926 -0.796 1.00 0.00 N ATOM 0 H LYS A 16 -15.012 -13.052 3.632 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.479 -10.244 3.594 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.185 -10.502 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.895 -11.581 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.109 -13.406 1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.479 -12.843 2.119 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.963 -11.497 -0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.578 -13.138 -0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.583 -12.563 0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.904 -11.106 1.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.414 -10.591 -0.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -17.837 -10.109 -0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.496 -11.521 -1.648 1.00 0.00 H new ATOM 226 N SER A 17 -17.578 -11.262 3.718 1.00 0.00 N ATOM 227 CA SER A 17 -18.959 -10.825 3.887 1.00 0.00 C ATOM 228 C SER A 17 -19.143 -10.111 5.222 1.00 0.00 C ATOM 229 O SER A 17 -20.182 -9.500 5.475 1.00 0.00 O ATOM 230 CB SER A 17 -19.909 -12.021 3.800 1.00 0.00 C ATOM 231 OG SER A 17 -20.330 -12.242 2.465 1.00 0.00 O ATOM 0 H SER A 17 -17.436 -12.265 3.835 1.00 0.00 H new ATOM 0 HA SER A 17 -19.193 -10.125 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.411 -12.913 4.180 1.00 0.00 H new ATOM 0 HB3 SER A 17 -20.778 -11.846 4.434 1.00 0.00 H new ATOM 0 HG SER A 17 -20.935 -13.013 2.436 1.00 0.00 H new ATOM 237 N PHE A 18 -18.127 -10.193 6.075 1.00 0.00 N ATOM 238 CA PHE A 18 -18.176 -9.556 7.386 1.00 0.00 C ATOM 239 C PHE A 18 -17.394 -8.245 7.383 1.00 0.00 C ATOM 240 O PHE A 18 -17.099 -7.683 8.438 1.00 0.00 O ATOM 241 CB PHE A 18 -17.614 -10.496 8.454 1.00 0.00 C ATOM 242 CG PHE A 18 -18.294 -11.834 8.493 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.954 -12.825 7.586 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.273 -12.102 9.435 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.578 -14.058 7.618 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.900 -13.333 9.473 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.553 -14.312 8.563 1.00 0.00 C ATOM 0 H PHE A 18 -17.260 -10.694 5.882 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.218 -9.336 7.617 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.549 -10.644 8.273 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.708 -10.021 9.431 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.192 -12.632 6.845 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.550 -11.340 10.148 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.304 -14.822 6.905 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.661 -13.529 10.214 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.043 -15.274 8.590 1.00 0.00 H new ATOM 257 N CYS A 19 -17.061 -7.765 6.190 1.00 0.00 N ATOM 258 CA CYS A 19 -16.312 -6.522 6.048 1.00 0.00 C ATOM 259 C CYS A 19 -17.134 -5.333 6.538 1.00 0.00 C ATOM 260 O CYS A 19 -16.588 -4.280 6.867 1.00 0.00 O ATOM 261 CB CYS A 19 -15.909 -6.309 4.587 1.00 0.00 C ATOM 262 SG CYS A 19 -14.287 -7.017 4.153 1.00 0.00 S ATOM 0 H CYS A 19 -17.298 -8.218 5.307 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.413 -6.597 6.659 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.670 -6.750 3.943 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.895 -5.239 4.377 1.00 0.00 H new ATOM 267 N LYS A 20 -18.450 -5.509 6.583 1.00 0.00 N ATOM 268 CA LYS A 20 -19.349 -4.453 7.034 1.00 0.00 C ATOM 269 C LYS A 20 -19.859 -4.738 8.443 1.00 0.00 C ATOM 270 O LYS A 20 -20.923 -4.259 8.837 1.00 0.00 O ATOM 271 CB LYS A 20 -20.530 -4.315 6.071 1.00 0.00 C ATOM 272 CG LYS A 20 -21.457 -5.518 6.068 1.00 0.00 C ATOM 273 CD LYS A 20 -22.911 -5.102 6.219 1.00 0.00 C ATOM 274 CE LYS A 20 -23.494 -4.624 4.898 1.00 0.00 C ATOM 275 NZ LYS A 20 -24.800 -5.274 4.600 1.00 0.00 N ATOM 0 H LYS A 20 -18.918 -6.374 6.312 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.791 -3.517 7.051 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.103 -3.426 6.337 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.149 -4.158 5.062 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.331 -6.073 5.138 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -21.184 -6.191 6.881 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.494 -5.944 6.592 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.988 -4.307 6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -23.626 -3.542 4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -22.791 -4.836 4.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -25.164 -4.922 3.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -24.670 -6.304 4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -25.479 -5.051 5.355 1.00 0.00 H new ATOM 289 N ASP A 21 -19.093 -5.518 9.198 1.00 0.00 N ATOM 290 CA ASP A 21 -19.467 -5.863 10.565 1.00 0.00 C ATOM 291 C ASP A 21 -19.122 -4.730 11.526 1.00 0.00 C ATOM 292 O ASP A 21 -18.082 -4.084 11.393 1.00 0.00 O ATOM 293 CB ASP A 21 -18.761 -7.149 10.999 1.00 0.00 C ATOM 294 CG ASP A 21 -19.519 -8.394 10.583 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.123 -8.384 9.490 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.508 -9.379 11.350 1.00 0.00 O ATOM 0 H ASP A 21 -18.210 -5.923 8.887 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.545 -6.022 10.592 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -17.761 -7.175 10.567 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.640 -7.146 12.082 1.00 0.00 H new ATOM 301 N SER A 22 -20.002 -4.492 12.493 1.00 0.00 N ATOM 302 CA SER A 22 -19.794 -3.433 13.473 1.00 0.00 C ATOM 303 C SER A 22 -18.830 -3.887 14.566 1.00 0.00 C ATOM 304 O SER A 22 -18.203 -3.067 15.235 1.00 0.00 O ATOM 305 CB SER A 22 -21.128 -3.015 14.095 1.00 0.00 C ATOM 306 OG SER A 22 -21.087 -1.667 14.531 1.00 0.00 O ATOM 0 H SER A 22 -20.866 -5.019 12.619 1.00 0.00 H new ATOM 0 HA SER A 22 -19.357 -2.577 12.959 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.928 -3.140 13.366 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.360 -3.666 14.938 1.00 0.00 H new ATOM 0 HG SER A 22 -21.952 -1.424 14.923 1.00 0.00 H new ATOM 312 N GLY A 23 -18.718 -5.200 14.740 1.00 0.00 N ATOM 313 CA GLY A 23 -17.829 -5.741 15.752 1.00 0.00 C ATOM 314 C GLY A 23 -16.371 -5.662 15.345 1.00 0.00 C ATOM 315 O GLY A 23 -16.047 -5.164 14.267 1.00 0.00 O ATOM 0 H GLY A 23 -19.227 -5.899 14.199 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -17.972 -5.197 16.686 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.093 -6.781 15.945 1.00 0.00 H new ATOM 319 N ARG A 24 -15.490 -6.153 16.210 1.00 0.00 N ATOM 320 CA ARG A 24 -14.058 -6.133 15.936 1.00 0.00 C ATOM 321 C ARG A 24 -13.743 -6.861 14.633 1.00 0.00 C ATOM 322 O ARG A 24 -12.875 -6.441 13.870 1.00 0.00 O ATOM 323 CB ARG A 24 -13.287 -6.775 17.091 1.00 0.00 C ATOM 324 CG ARG A 24 -13.604 -8.249 17.289 1.00 0.00 C ATOM 325 CD ARG A 24 -13.264 -8.707 18.699 1.00 0.00 C ATOM 326 NE ARG A 24 -14.046 -9.874 19.099 1.00 0.00 N ATOM 327 CZ ARG A 24 -13.701 -10.685 20.092 1.00 0.00 C ATOM 328 NH1 ARG A 24 -12.593 -10.457 20.783 1.00 0.00 N ATOM 329 NH2 ARG A 24 -14.464 -11.727 20.396 1.00 0.00 N ATOM 0 H ARG A 24 -15.742 -6.569 17.106 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.748 -5.093 15.835 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.218 -6.663 16.910 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.513 -6.236 18.011 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.662 -8.424 17.093 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.044 -8.843 16.567 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.202 -8.945 18.757 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.446 -7.891 19.399 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.905 -10.077 18.587 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.004 -9.657 20.552 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.330 -11.081 21.545 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.317 -11.906 19.866 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.197 -12.349 21.159 1.00 0.00 H new ATOM 343 N ASN A 25 -14.456 -7.956 14.386 1.00 0.00 N ATOM 344 CA ASN A 25 -14.252 -8.744 13.176 1.00 0.00 C ATOM 345 C ASN A 25 -14.313 -7.860 11.935 1.00 0.00 C ATOM 346 O ASN A 25 -13.493 -7.988 11.027 1.00 0.00 O ATOM 347 CB ASN A 25 -15.303 -9.851 13.080 1.00 0.00 C ATOM 348 CG ASN A 25 -14.851 -11.137 13.745 1.00 0.00 C ATOM 349 OD1 ASN A 25 -13.708 -11.252 14.187 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.749 -12.113 13.817 1.00 0.00 N ATOM 0 H ASN A 25 -15.180 -8.317 15.008 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.262 -9.197 13.230 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.228 -9.511 13.545 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.526 -10.047 12.031 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.502 -13.002 14.252 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.685 -11.974 13.437 1.00 0.00 H new ATOM 357 N GLY A 26 -15.293 -6.961 11.903 1.00 0.00 N ATOM 358 CA GLY A 26 -15.443 -6.067 10.769 1.00 0.00 C ATOM 359 C GLY A 26 -14.325 -5.048 10.681 1.00 0.00 C ATOM 360 O GLY A 26 -13.745 -4.842 9.615 1.00 0.00 O ATOM 0 H GLY A 26 -15.985 -6.836 12.642 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.470 -6.653 9.850 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.398 -5.548 10.844 1.00 0.00 H new ATOM 364 N VAL A 27 -14.022 -4.406 11.805 1.00 0.00 N ATOM 365 CA VAL A 27 -12.967 -3.401 11.851 1.00 0.00 C ATOM 366 C VAL A 27 -11.629 -3.989 11.416 1.00 0.00 C ATOM 367 O VAL A 27 -10.914 -3.402 10.604 1.00 0.00 O ATOM 368 CB VAL A 27 -12.818 -2.807 13.264 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.847 -1.636 13.253 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.174 -2.381 13.808 1.00 0.00 C ATOM 0 H VAL A 27 -14.493 -4.564 12.696 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.255 -2.608 11.160 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.413 -3.576 13.921 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.755 -1.230 14.260 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.870 -1.976 12.909 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.219 -0.861 12.582 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.050 -1.964 14.807 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.609 -1.628 13.151 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.835 -3.246 13.856 1.00 0.00 H new ATOM 380 N LYS A 28 -11.296 -5.154 11.961 1.00 0.00 N ATOM 381 CA LYS A 28 -10.044 -5.825 11.629 1.00 0.00 C ATOM 382 C LYS A 28 -10.017 -6.228 10.158 1.00 0.00 C ATOM 383 O LYS A 28 -8.952 -6.307 9.545 1.00 0.00 O ATOM 384 CB LYS A 28 -9.855 -7.061 12.511 1.00 0.00 C ATOM 385 CG LYS A 28 -9.647 -6.734 13.980 1.00 0.00 C ATOM 386 CD LYS A 28 -8.360 -5.958 14.202 1.00 0.00 C ATOM 387 CE LYS A 28 -8.076 -5.762 15.684 1.00 0.00 C ATOM 388 NZ LYS A 28 -7.388 -6.942 16.277 1.00 0.00 N ATOM 0 H LYS A 28 -11.876 -5.654 12.635 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.227 -5.127 11.812 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.728 -7.705 12.411 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.997 -7.628 12.149 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.492 -6.151 14.347 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.621 -7.657 14.559 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.529 -6.489 13.738 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.430 -4.987 13.712 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.458 -4.874 15.821 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.012 -5.584 16.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.212 -6.770 17.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.988 -7.784 16.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.483 -7.097 15.789 1.00 0.00 H new ATOM 402 N LEU A 29 -11.194 -6.482 9.597 1.00 0.00 N ATOM 403 CA LEU A 29 -11.305 -6.876 8.197 1.00 0.00 C ATOM 404 C LEU A 29 -10.964 -5.709 7.275 1.00 0.00 C ATOM 405 O LEU A 29 -10.181 -5.856 6.336 1.00 0.00 O ATOM 406 CB LEU A 29 -12.719 -7.380 7.899 1.00 0.00 C ATOM 407 CG LEU A 29 -12.987 -8.851 8.218 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.481 -9.135 8.208 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.264 -9.752 7.228 1.00 0.00 C ATOM 0 H LEU A 29 -12.085 -6.422 10.090 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.593 -7.681 8.014 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.426 -6.772 8.463 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.927 -7.214 6.842 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.604 -9.062 9.217 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.653 -10.187 8.437 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.974 -8.515 8.957 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.888 -8.907 7.223 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.466 -10.795 7.471 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.616 -9.539 6.218 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.191 -9.568 7.285 1.00 0.00 H new ATOM 421 N ARG A 30 -11.556 -4.552 7.550 1.00 0.00 N ATOM 422 CA ARG A 30 -11.314 -3.360 6.745 1.00 0.00 C ATOM 423 C ARG A 30 -9.881 -2.866 6.922 1.00 0.00 C ATOM 424 O ARG A 30 -9.386 -2.069 6.126 1.00 0.00 O ATOM 425 CB ARG A 30 -12.297 -2.252 7.128 1.00 0.00 C ATOM 426 CG ARG A 30 -13.749 -2.602 6.845 1.00 0.00 C ATOM 427 CD ARG A 30 -14.514 -1.406 6.298 1.00 0.00 C ATOM 428 NE ARG A 30 -15.517 -0.920 7.241 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.555 -0.170 6.889 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.725 0.178 5.620 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.425 0.234 7.805 1.00 0.00 N ATOM 0 H ARG A 30 -12.206 -4.414 8.324 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.463 -3.623 5.698 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.186 -2.030 8.189 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.038 -1.344 6.584 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.794 -3.422 6.129 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.225 -2.952 7.761 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.814 -0.603 6.067 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.000 -1.684 5.363 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.415 -1.170 8.225 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.058 -0.131 4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.523 0.754 5.352 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.297 -0.031 8.782 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.222 0.810 7.533 1.00 0.00 H new ATOM 445 N ALA A 31 -9.221 -3.345 7.972 1.00 0.00 N ATOM 446 CA ALA A 31 -7.845 -2.954 8.252 1.00 0.00 C ATOM 447 C ALA A 31 -6.857 -3.925 7.614 1.00 0.00 C ATOM 448 O ALA A 31 -5.983 -3.521 6.849 1.00 0.00 O ATOM 449 CB ALA A 31 -7.615 -2.876 9.754 1.00 0.00 C ATOM 0 H ALA A 31 -9.617 -4.004 8.642 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.678 -1.969 7.817 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.583 -2.583 9.949 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.290 -2.138 10.188 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.806 -3.851 10.203 1.00 0.00 H new ATOM 455 N ASN A 32 -7.004 -5.206 7.933 1.00 0.00 N ATOM 456 CA ASN A 32 -6.123 -6.235 7.391 1.00 0.00 C ATOM 457 C ASN A 32 -6.493 -6.562 5.948 1.00 0.00 C ATOM 458 O ASN A 32 -5.754 -7.256 5.248 1.00 0.00 O ATOM 459 CB ASN A 32 -6.194 -7.500 8.248 1.00 0.00 C ATOM 460 CG ASN A 32 -5.800 -7.246 9.690 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.713 -6.739 9.967 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.684 -7.598 10.616 1.00 0.00 N ATOM 0 H ASN A 32 -7.724 -5.557 8.564 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.103 -5.851 7.407 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.207 -7.900 8.217 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.538 -8.260 7.824 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.474 -7.451 11.603 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.573 -8.015 10.340 1.00 0.00 H new ATOM 469 N CYS A 33 -7.641 -6.058 5.508 1.00 0.00 N ATOM 470 CA CYS A 33 -8.111 -6.296 4.149 1.00 0.00 C ATOM 471 C CYS A 33 -8.756 -5.041 3.569 1.00 0.00 C ATOM 472 O CYS A 33 -9.930 -5.047 3.198 1.00 0.00 O ATOM 473 CB CYS A 33 -9.111 -7.454 4.128 1.00 0.00 C ATOM 474 SG CYS A 33 -8.675 -8.834 5.235 1.00 0.00 S ATOM 0 H CYS A 33 -8.264 -5.481 6.074 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.250 -6.558 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.094 -7.076 4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.192 -7.832 3.109 1.00 0.00 H new ATOM 479 N LYS A 34 -7.981 -3.965 3.493 1.00 0.00 N ATOM 480 CA LYS A 34 -8.474 -2.702 2.957 1.00 0.00 C ATOM 481 C LYS A 34 -8.953 -2.871 1.519 1.00 0.00 C ATOM 482 O LYS A 34 -9.722 -2.056 1.009 1.00 0.00 O ATOM 483 CB LYS A 34 -7.378 -1.635 3.018 1.00 0.00 C ATOM 484 CG LYS A 34 -6.699 -1.539 4.373 1.00 0.00 C ATOM 485 CD LYS A 34 -6.504 -0.093 4.798 1.00 0.00 C ATOM 486 CE LYS A 34 -6.890 0.118 6.254 1.00 0.00 C ATOM 487 NZ LYS A 34 -7.241 1.538 6.534 1.00 0.00 N ATOM 0 H LYS A 34 -7.007 -3.942 3.796 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.318 -2.382 3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.627 -1.854 2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.811 -0.666 2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.298 -2.061 5.119 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.732 -2.041 4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.462 0.193 4.652 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.105 0.558 4.163 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.737 -0.521 6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.064 -0.185 6.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.498 1.641 7.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.424 2.146 6.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.046 1.820 5.939 1.00 0.00 H new ATOM 501 N LYS A 35 -8.495 -3.936 0.869 1.00 0.00 N ATOM 502 CA LYS A 35 -8.879 -4.215 -0.510 1.00 0.00 C ATOM 503 C LYS A 35 -10.117 -5.104 -0.561 1.00 0.00 C ATOM 504 O LYS A 35 -11.125 -4.749 -1.172 1.00 0.00 O ATOM 505 CB LYS A 35 -7.724 -4.887 -1.256 1.00 0.00 C ATOM 506 CG LYS A 35 -7.857 -4.822 -2.768 1.00 0.00 C ATOM 507 CD LYS A 35 -7.585 -3.422 -3.292 1.00 0.00 C ATOM 508 CE LYS A 35 -8.736 -2.914 -4.147 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.258 -2.067 -5.275 1.00 0.00 N ATOM 0 H LYS A 35 -7.857 -4.620 1.275 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.114 -3.267 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.788 -4.413 -0.961 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.663 -5.931 -0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.161 -5.525 -3.226 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.860 -5.132 -3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.425 -2.743 -2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.667 -3.424 -3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.297 -3.761 -4.542 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.423 -2.338 -3.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.072 -1.741 -5.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.745 -1.245 -4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.623 -2.623 -5.882 1.00 0.00 H new ATOM 523 N THR A 36 -10.035 -6.263 0.086 1.00 0.00 N ATOM 524 CA THR A 36 -11.149 -7.203 0.114 1.00 0.00 C ATOM 525 C THR A 36 -12.439 -6.514 0.545 1.00 0.00 C ATOM 526 O THR A 36 -13.533 -6.929 0.163 1.00 0.00 O ATOM 527 CB THR A 36 -10.866 -8.380 1.067 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.588 -8.953 0.771 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.945 -9.445 0.946 1.00 0.00 C ATOM 0 H THR A 36 -9.209 -6.573 0.597 1.00 0.00 H new ATOM 0 HA THR A 36 -11.266 -7.585 -0.900 1.00 0.00 H new ATOM 0 HB THR A 36 -10.866 -8.000 2.089 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.885 -8.295 0.951 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.724 -10.266 1.628 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.913 -9.013 1.200 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.972 -9.821 -0.077 1.00 0.00 H new ATOM 537 N CYS A 37 -12.303 -5.459 1.342 1.00 0.00 N ATOM 538 CA CYS A 37 -13.458 -4.712 1.825 1.00 0.00 C ATOM 539 C CYS A 37 -13.767 -3.534 0.905 1.00 0.00 C ATOM 540 O CYS A 37 -14.911 -3.094 0.805 1.00 0.00 O ATOM 541 CB CYS A 37 -13.208 -4.209 3.248 1.00 0.00 C ATOM 542 SG CYS A 37 -13.032 -5.536 4.484 1.00 0.00 S ATOM 0 H CYS A 37 -11.404 -5.102 1.667 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.317 -5.383 1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.304 -3.600 3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.032 -3.559 3.543 1.00 0.00 H new ATOM 547 N GLY A 38 -12.736 -3.027 0.234 1.00 0.00 N ATOM 548 CA GLY A 38 -12.918 -1.906 -0.668 1.00 0.00 C ATOM 549 C GLY A 38 -12.881 -0.571 0.050 1.00 0.00 C ATOM 550 O GLY A 38 -13.923 -0.020 0.405 1.00 0.00 O ATOM 0 H GLY A 38 -11.779 -3.373 0.300 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.139 -1.927 -1.430 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.872 -2.011 -1.185 1.00 0.00 H new ATOM 554 N LEU A 39 -11.678 -0.051 0.266 1.00 0.00 N ATOM 555 CA LEU A 39 -11.508 1.227 0.949 1.00 0.00 C ATOM 556 C LEU A 39 -10.584 2.148 0.159 1.00 0.00 C ATOM 557 O LEU A 39 -10.298 3.269 0.581 1.00 0.00 O ATOM 558 CB LEU A 39 -10.947 1.006 2.355 1.00 0.00 C ATOM 559 CG LEU A 39 -11.867 0.280 3.338 1.00 0.00 C ATOM 560 CD1 LEU A 39 -11.053 -0.572 4.300 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.724 1.278 4.102 1.00 0.00 C ATOM 0 H LEU A 39 -10.806 -0.494 -0.022 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.486 1.703 1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.020 0.439 2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.689 1.977 2.779 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.527 -0.377 2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.724 -1.081 4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.482 -1.311 3.738 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.369 0.065 4.860 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.372 0.744 4.797 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.080 1.960 4.658 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.334 1.846 3.400 1.00 0.00 H new ATOM 573 N CYS A 40 -10.120 1.668 -0.990 1.00 0.00 N ATOM 574 CA CYS A 40 -9.229 2.448 -1.841 1.00 0.00 C ATOM 575 C CYS A 40 -9.971 3.622 -2.473 1.00 0.00 C ATOM 576 O CYS A 40 -10.962 4.109 -1.928 1.00 0.00 O ATOM 577 CB CYS A 40 -8.629 1.562 -2.934 1.00 0.00 C ATOM 578 SG CYS A 40 -7.984 -0.031 -2.330 1.00 0.00 S ATOM 0 H CYS A 40 -10.346 0.742 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.425 2.841 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.390 1.370 -3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.822 2.106 -3.425 1.00 0.00 H new ATOM 0 HG CYS A 40 -6.996 -0.413 -3.083 1.00 0.00 H new