USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 33 ASN : amide:sc= -0.903! C(o=-2.5!,f=-17!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 156:sc= -1.63! (180deg=-3.3!) USER MOD Single : A 1 ASP N :NH3+ 143:sc= 0.0264 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.21 USER MOD Single : A 6 ASN : amide:sc= 0.54 K(o=0.54,f=-6!) USER MOD Single : A 11 THR OG1 : rot -10:sc= 1.04 USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= -0.467 (180deg=-0.903) USER MOD Single : A 15 LYS NZ :NH3+ -129:sc= -0.59! (180deg=-2.16) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0329 USER MOD Single : A 18 SER OG : rot 121:sc= 1.27 USER MOD Single : A 22 THR OG1 : rot 118:sc= 0.916 USER MOD Single : A 29 SER OG : rot 180:sc= 0.553 USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-1.8) USER MOD Single : A 47 TYR OH : rot -100:sc= 0.382 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 8.199 12.979 6.399 1.00 0.00 N ATOM 2 CA ASP A 1 7.405 12.006 7.143 1.00 0.00 C ATOM 3 C ASP A 1 6.467 11.270 6.193 1.00 0.00 C ATOM 4 O ASP A 1 5.883 11.880 5.293 1.00 0.00 O ATOM 5 CB ASP A 1 6.606 12.704 8.250 1.00 0.00 C ATOM 6 CG ASP A 1 5.931 11.728 9.203 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.020 10.995 8.766 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.321 11.696 10.388 1.00 0.00 O ATOM 0 H1 ASP A 1 8.332 13.833 6.977 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.127 12.568 6.170 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.705 13.230 5.519 1.00 0.00 H new ATOM 0 HA ASP A 1 8.075 11.283 7.608 1.00 0.00 H new ATOM 0 HB2 ASP A 1 7.273 13.354 8.817 1.00 0.00 H new ATOM 0 HB3 ASP A 1 5.848 13.342 7.796 1.00 0.00 H new ATOM 14 N ARG A 2 6.337 9.964 6.387 1.00 0.00 N ATOM 15 CA ARG A 2 5.475 9.145 5.551 1.00 0.00 C ATOM 16 C ARG A 2 5.172 7.818 6.235 1.00 0.00 C ATOM 17 O ARG A 2 5.843 7.439 7.196 1.00 0.00 O ATOM 18 CB ARG A 2 6.103 8.923 4.172 1.00 0.00 C ATOM 19 CG ARG A 2 7.463 8.243 4.189 1.00 0.00 C ATOM 20 CD ARG A 2 8.128 8.357 2.827 1.00 0.00 C ATOM 21 NE ARG A 2 8.399 9.755 2.482 1.00 0.00 N ATOM 22 CZ ARG A 2 8.489 10.221 1.235 1.00 0.00 C ATOM 23 NH1 ARG A 2 8.324 9.409 0.198 1.00 0.00 N ATOM 24 NH2 ARG A 2 8.748 11.508 1.026 1.00 0.00 N ATOM 0 H ARG A 2 6.822 9.448 7.121 1.00 0.00 H new ATOM 0 HA ARG A 2 4.534 9.675 5.406 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.420 8.323 3.571 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.202 9.888 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.096 8.700 4.950 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.349 7.193 4.458 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.061 7.793 2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.486 7.911 2.068 1.00 0.00 H new ATOM 0 HE ARG A 2 8.528 10.417 3.247 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.127 8.420 0.351 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.395 9.774 -0.752 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.878 12.137 1.818 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.817 11.866 0.073 1.00 0.00 H new ATOM 37 N ILE A 3 4.159 7.119 5.742 1.00 0.00 N ATOM 38 CA ILE A 3 3.766 5.841 6.318 1.00 0.00 C ATOM 39 C ILE A 3 4.722 4.732 5.891 1.00 0.00 C ATOM 40 O ILE A 3 5.106 4.629 4.726 1.00 0.00 O ATOM 41 CB ILE A 3 2.313 5.468 5.933 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.909 4.118 6.534 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.126 5.455 4.424 1.00 0.00 C ATOM 44 CD1 ILE A 3 1.717 4.159 8.034 1.00 0.00 C ATOM 0 H ILE A 3 3.595 7.415 4.945 1.00 0.00 H new ATOM 0 HA ILE A 3 3.815 5.947 7.402 1.00 0.00 H new ATOM 0 HB ILE A 3 1.661 6.236 6.349 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.983 3.783 6.066 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.673 3.379 6.293 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.096 5.190 4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.348 6.443 4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.800 4.723 3.980 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.432 3.170 8.392 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.648 4.463 8.512 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.932 4.874 8.281 1.00 0.00 H new ATOM 56 N ALA A 4 5.112 3.918 6.856 1.00 0.00 N ATOM 57 CA ALA A 4 6.034 2.821 6.607 1.00 0.00 C ATOM 58 C ALA A 4 5.288 1.554 6.211 1.00 0.00 C ATOM 59 O ALA A 4 4.750 0.843 7.062 1.00 0.00 O ATOM 60 CB ALA A 4 6.898 2.569 7.834 1.00 0.00 C ATOM 0 H ALA A 4 4.803 3.996 7.825 1.00 0.00 H new ATOM 0 HA ALA A 4 6.679 3.103 5.775 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.583 1.745 7.634 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.469 3.468 8.068 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.261 2.313 8.681 1.00 0.00 H new ATOM 66 N THR A 5 5.271 1.282 4.916 1.00 0.00 N ATOM 67 CA THR A 5 4.611 0.110 4.365 1.00 0.00 C ATOM 68 C THR A 5 4.846 0.080 2.857 1.00 0.00 C ATOM 69 O THR A 5 5.605 0.900 2.337 1.00 0.00 O ATOM 70 CB THR A 5 3.092 0.115 4.676 1.00 0.00 C ATOM 71 OG1 THR A 5 2.489 -1.129 4.289 1.00 0.00 O ATOM 72 CG2 THR A 5 2.392 1.266 3.968 1.00 0.00 C ATOM 0 H THR A 5 5.717 1.872 4.214 1.00 0.00 H new ATOM 0 HA THR A 5 5.031 -0.783 4.827 1.00 0.00 H new ATOM 0 HB THR A 5 2.977 0.246 5.752 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.531 -1.106 4.495 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.328 1.245 4.204 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.819 2.212 4.301 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.527 1.167 2.891 1.00 0.00 H new ATOM 80 N ASN A 6 4.205 -0.842 2.158 1.00 0.00 N ATOM 81 CA ASN A 6 4.363 -0.942 0.716 1.00 0.00 C ATOM 82 C ASN A 6 3.199 -1.722 0.120 1.00 0.00 C ATOM 83 O ASN A 6 2.246 -2.037 0.829 1.00 0.00 O ATOM 84 CB ASN A 6 5.710 -1.593 0.371 1.00 0.00 C ATOM 85 CG ASN A 6 5.666 -3.102 0.233 1.00 0.00 C ATOM 86 OD1 ASN A 6 5.147 -3.817 1.093 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.229 -3.593 -0.859 1.00 0.00 N ATOM 0 H ASN A 6 3.572 -1.531 2.564 1.00 0.00 H new ATOM 0 HA ASN A 6 4.358 0.058 0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.076 -1.167 -0.563 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.433 -1.333 1.145 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.245 -4.601 -1.015 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.647 -2.964 -1.544 1.00 0.00 H new ATOM 94 N CYS A 7 3.260 -2.013 -1.173 1.00 0.00 N ATOM 95 CA CYS A 7 2.182 -2.739 -1.842 1.00 0.00 C ATOM 96 C CYS A 7 2.003 -4.134 -1.259 1.00 0.00 C ATOM 97 O CYS A 7 0.881 -4.569 -1.006 1.00 0.00 O ATOM 98 CB CYS A 7 2.463 -2.866 -3.342 1.00 0.00 C ATOM 99 SG CYS A 7 3.446 -1.508 -4.053 1.00 0.00 S ATOM 0 H CYS A 7 4.040 -1.760 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 7 1.268 -2.167 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.985 -3.806 -3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.512 -2.923 -3.872 1.00 0.00 H new ATOM 104 N CYS A 8 3.117 -4.832 -1.067 1.00 0.00 N ATOM 105 CA CYS A 8 3.095 -6.190 -0.536 1.00 0.00 C ATOM 106 C CYS A 8 2.398 -6.234 0.820 1.00 0.00 C ATOM 107 O CYS A 8 1.600 -7.130 1.089 1.00 0.00 O ATOM 108 CB CYS A 8 4.522 -6.733 -0.429 1.00 0.00 C ATOM 109 SG CYS A 8 4.628 -8.536 -0.188 1.00 0.00 S ATOM 0 H CYS A 8 4.051 -4.477 -1.272 1.00 0.00 H new ATOM 0 HA CYS A 8 2.530 -6.821 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.067 -6.468 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.024 -6.238 0.402 1.00 0.00 H new ATOM 114 N ALA A 9 2.682 -5.254 1.665 1.00 0.00 N ATOM 115 CA ALA A 9 2.054 -5.186 2.972 1.00 0.00 C ATOM 116 C ALA A 9 0.700 -4.490 2.866 1.00 0.00 C ATOM 117 O ALA A 9 -0.329 -5.150 2.741 1.00 0.00 O ATOM 118 CB ALA A 9 2.962 -4.468 3.960 1.00 0.00 C ATOM 0 H ALA A 9 3.340 -4.500 1.469 1.00 0.00 H new ATOM 0 HA ALA A 9 1.891 -6.199 3.341 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.477 -4.425 4.935 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.905 -5.008 4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.156 -3.455 3.606 1.00 0.00 H new ATOM 124 N GLY A 10 0.738 -3.154 2.876 1.00 0.00 N ATOM 125 CA GLY A 10 -0.450 -2.313 2.759 1.00 0.00 C ATOM 126 C GLY A 10 -1.722 -2.893 3.358 1.00 0.00 C ATOM 127 O GLY A 10 -1.712 -3.487 4.439 1.00 0.00 O ATOM 0 H GLY A 10 1.605 -2.624 2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.246 -1.356 3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.627 -2.108 1.703 1.00 0.00 H new ATOM 131 N THR A 11 -2.814 -2.712 2.628 1.00 0.00 N ATOM 132 CA THR A 11 -4.133 -3.193 3.009 1.00 0.00 C ATOM 133 C THR A 11 -5.040 -3.122 1.783 1.00 0.00 C ATOM 134 O THR A 11 -5.124 -2.071 1.145 1.00 0.00 O ATOM 135 CB THR A 11 -4.756 -2.349 4.149 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.940 -2.412 5.324 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.160 -2.833 4.486 1.00 0.00 C ATOM 0 H THR A 11 -2.807 -2.217 1.736 1.00 0.00 H new ATOM 0 HA THR A 11 -4.034 -4.215 3.374 1.00 0.00 H new ATOM 0 HB THR A 11 -4.813 -1.318 3.801 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.256 -3.105 5.211 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.572 -2.222 5.289 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.795 -2.750 3.604 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.119 -3.874 4.806 1.00 0.00 H new ATOM 145 N LYS A 12 -5.683 -4.238 1.443 1.00 0.00 N ATOM 146 CA LYS A 12 -6.563 -4.298 0.273 1.00 0.00 C ATOM 147 C LYS A 12 -7.554 -3.141 0.245 1.00 0.00 C ATOM 148 O LYS A 12 -8.150 -2.790 1.263 1.00 0.00 O ATOM 149 CB LYS A 12 -7.314 -5.630 0.221 1.00 0.00 C ATOM 150 CG LYS A 12 -6.520 -6.742 -0.443 1.00 0.00 C ATOM 151 CD LYS A 12 -6.083 -6.333 -1.841 1.00 0.00 C ATOM 152 CE LYS A 12 -5.274 -7.421 -2.523 1.00 0.00 C ATOM 153 NZ LYS A 12 -4.604 -6.913 -3.751 1.00 0.00 N ATOM 0 H LYS A 12 -5.612 -5.114 1.960 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.925 -4.215 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.572 -5.933 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.251 -5.490 -0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.645 -6.981 0.161 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.127 -7.646 -0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.962 -6.103 -2.443 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.489 -5.421 -1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.525 -7.807 -1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.928 -8.254 -2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.746 -7.471 -3.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.252 -6.998 -4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.346 -5.914 -3.618 1.00 0.00 H new ATOM 166 N GLY A 13 -7.704 -2.541 -0.929 1.00 0.00 N ATOM 167 CA GLY A 13 -8.601 -1.420 -1.080 1.00 0.00 C ATOM 168 C GLY A 13 -7.895 -0.100 -0.857 1.00 0.00 C ATOM 169 O GLY A 13 -8.089 0.852 -1.617 1.00 0.00 O ATOM 0 H GLY A 13 -7.216 -2.815 -1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.036 -1.435 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.424 -1.516 -0.372 1.00 0.00 H new ATOM 173 N CYS A 14 -7.063 -0.048 0.178 1.00 0.00 N ATOM 174 CA CYS A 14 -6.314 1.157 0.495 1.00 0.00 C ATOM 175 C CYS A 14 -5.219 1.369 -0.536 1.00 0.00 C ATOM 176 O CYS A 14 -4.307 0.552 -0.671 1.00 0.00 O ATOM 177 CB CYS A 14 -5.709 1.061 1.894 1.00 0.00 C ATOM 178 SG CYS A 14 -4.985 2.619 2.500 1.00 0.00 S ATOM 0 H CYS A 14 -6.892 -0.829 0.811 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.995 2.008 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.482 0.737 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.938 0.291 1.893 1.00 0.00 H new ATOM 183 N LYS A 15 -5.326 2.458 -1.270 1.00 0.00 N ATOM 184 CA LYS A 15 -4.362 2.781 -2.310 1.00 0.00 C ATOM 185 C LYS A 15 -3.343 3.794 -1.814 1.00 0.00 C ATOM 186 O LYS A 15 -3.697 4.895 -1.406 1.00 0.00 O ATOM 187 CB LYS A 15 -5.105 3.287 -3.546 1.00 0.00 C ATOM 188 CG LYS A 15 -5.880 2.180 -4.240 1.00 0.00 C ATOM 189 CD LYS A 15 -6.957 2.708 -5.170 1.00 0.00 C ATOM 190 CE LYS A 15 -7.620 1.570 -5.935 1.00 0.00 C ATOM 191 NZ LYS A 15 -8.011 0.441 -5.040 1.00 0.00 N ATOM 0 H LYS A 15 -6.076 3.141 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.807 1.882 -2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.791 4.082 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.391 3.722 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.187 1.560 -4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.339 1.538 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.707 3.250 -4.594 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.521 3.418 -5.872 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.504 1.947 -6.449 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.937 1.204 -6.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.645 -0.452 -5.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.613 0.596 -4.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.048 0.391 -4.977 1.00 0.00 H new ATOM 204 N TYR A 16 -2.079 3.402 -1.831 1.00 0.00 N ATOM 205 CA TYR A 16 -1.005 4.261 -1.360 1.00 0.00 C ATOM 206 C TYR A 16 -0.401 5.077 -2.497 1.00 0.00 C ATOM 207 O TYR A 16 -0.149 4.566 -3.594 1.00 0.00 O ATOM 208 CB TYR A 16 0.072 3.430 -0.658 1.00 0.00 C ATOM 209 CG TYR A 16 -0.453 2.633 0.519 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.207 1.481 0.327 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.197 3.036 1.823 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.691 0.757 1.398 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.679 2.316 2.900 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.427 1.179 2.682 1.00 0.00 C ATOM 215 OH TYR A 16 -1.909 0.462 3.751 1.00 0.00 O ATOM 0 H TYR A 16 -1.771 2.490 -2.168 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.429 4.963 -0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.520 2.746 -1.379 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.865 4.094 -0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.418 1.146 -0.678 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.388 3.927 1.999 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.274 -0.136 1.230 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.470 2.643 3.908 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.632 0.894 4.586 1.00 0.00 H new ATOM 225 N PHE A 17 -0.176 6.350 -2.219 1.00 0.00 N ATOM 226 CA PHE A 17 0.396 7.269 -3.187 1.00 0.00 C ATOM 227 C PHE A 17 1.709 7.831 -2.657 1.00 0.00 C ATOM 228 O PHE A 17 1.949 7.853 -1.437 1.00 0.00 O ATOM 229 CB PHE A 17 -0.552 8.442 -3.474 1.00 0.00 C ATOM 230 CG PHE A 17 -1.882 8.084 -4.090 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.750 7.199 -3.469 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.271 8.661 -5.288 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.974 6.893 -4.033 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.495 8.361 -5.856 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.347 7.475 -5.228 1.00 0.00 C ATOM 0 H PHE A 17 -0.385 6.775 -1.316 1.00 0.00 H new ATOM 0 HA PHE A 17 0.563 6.712 -4.109 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.738 8.970 -2.539 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.043 9.140 -4.138 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.466 6.743 -2.532 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.609 9.355 -5.785 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.638 6.199 -3.539 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.784 8.819 -6.790 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.303 7.238 -5.670 1.00 0.00 H new ATOM 245 N SER A 18 2.543 8.304 -3.567 1.00 0.00 N ATOM 246 CA SER A 18 3.812 8.894 -3.195 1.00 0.00 C ATOM 247 C SER A 18 3.631 10.350 -2.801 1.00 0.00 C ATOM 248 O SER A 18 2.612 10.974 -3.112 1.00 0.00 O ATOM 249 CB SER A 18 4.830 8.765 -4.329 1.00 0.00 C ATOM 250 OG SER A 18 4.190 8.730 -5.589 1.00 0.00 O ATOM 0 H SER A 18 2.361 8.290 -4.571 1.00 0.00 H new ATOM 0 HA SER A 18 4.197 8.350 -2.333 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.525 9.604 -4.294 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.418 7.858 -4.192 1.00 0.00 H new ATOM 0 HG SER A 18 4.507 9.478 -6.138 1.00 0.00 H new ATOM 256 N ASP A 19 4.623 10.871 -2.105 1.00 0.00 N ATOM 257 CA ASP A 19 4.621 12.251 -1.632 1.00 0.00 C ATOM 258 C ASP A 19 4.559 13.236 -2.783 1.00 0.00 C ATOM 259 O ASP A 19 4.061 14.351 -2.629 1.00 0.00 O ATOM 260 CB ASP A 19 5.853 12.512 -0.768 1.00 0.00 C ATOM 261 CG ASP A 19 7.164 12.102 -1.419 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.281 10.934 -1.856 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.108 12.915 -1.417 1.00 0.00 O ATOM 0 H ASP A 19 5.461 10.349 -1.848 1.00 0.00 H new ATOM 0 HA ASP A 19 3.726 12.397 -1.028 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.896 13.574 -0.526 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.744 11.975 0.174 1.00 0.00 H new ATOM 268 N ASP A 20 5.052 12.815 -3.933 1.00 0.00 N ATOM 269 CA ASP A 20 5.037 13.666 -5.124 1.00 0.00 C ATOM 270 C ASP A 20 3.599 13.916 -5.599 1.00 0.00 C ATOM 271 O ASP A 20 3.301 14.958 -6.185 1.00 0.00 O ATOM 272 CB ASP A 20 5.885 13.074 -6.267 1.00 0.00 C ATOM 273 CG ASP A 20 5.321 11.793 -6.860 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.456 11.158 -6.226 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.759 11.404 -7.960 1.00 0.00 O ATOM 0 H ASP A 20 5.468 11.894 -4.075 1.00 0.00 H new ATOM 0 HA ASP A 20 5.484 14.619 -4.842 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.978 13.818 -7.058 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.890 12.877 -5.895 1.00 0.00 H new ATOM 280 N GLY A 21 2.717 12.954 -5.343 1.00 0.00 N ATOM 281 CA GLY A 21 1.330 13.079 -5.746 1.00 0.00 C ATOM 282 C GLY A 21 0.916 12.004 -6.734 1.00 0.00 C ATOM 283 O GLY A 21 -0.235 11.959 -7.171 1.00 0.00 O ATOM 0 H GLY A 21 2.942 12.084 -4.860 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.692 13.024 -4.864 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.171 14.060 -6.193 1.00 0.00 H new ATOM 287 N THR A 22 1.856 11.144 -7.090 1.00 0.00 N ATOM 288 CA THR A 22 1.597 10.071 -8.036 1.00 0.00 C ATOM 289 C THR A 22 1.094 8.812 -7.325 1.00 0.00 C ATOM 290 O THR A 22 1.499 8.512 -6.202 1.00 0.00 O ATOM 291 CB THR A 22 2.877 9.732 -8.833 1.00 0.00 C ATOM 292 OG1 THR A 22 3.476 10.937 -9.327 1.00 0.00 O ATOM 293 CG2 THR A 22 2.572 8.807 -10.002 1.00 0.00 C ATOM 0 H THR A 22 2.812 11.169 -6.735 1.00 0.00 H new ATOM 0 HA THR A 22 0.823 10.418 -8.721 1.00 0.00 H new ATOM 0 HB THR A 22 3.566 9.222 -8.159 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.371 11.040 -8.940 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.493 8.588 -10.542 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.141 7.878 -9.628 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.864 9.291 -10.674 1.00 0.00 H new ATOM 301 N PHE A 23 0.214 8.071 -7.987 1.00 0.00 N ATOM 302 CA PHE A 23 -0.319 6.839 -7.424 1.00 0.00 C ATOM 303 C PHE A 23 0.750 5.757 -7.476 1.00 0.00 C ATOM 304 O PHE A 23 1.328 5.502 -8.532 1.00 0.00 O ATOM 305 CB PHE A 23 -1.566 6.391 -8.195 1.00 0.00 C ATOM 306 CG PHE A 23 -2.095 5.044 -7.773 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.294 4.747 -6.435 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.386 4.077 -8.721 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.773 3.510 -6.051 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.867 2.838 -8.342 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.060 2.554 -7.005 1.00 0.00 C ATOM 0 H PHE A 23 -0.145 8.302 -8.913 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.605 7.015 -6.387 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.350 7.136 -8.062 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.332 6.361 -9.259 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.072 5.491 -5.684 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.235 4.294 -9.768 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.923 3.290 -5.004 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.092 2.093 -9.091 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.435 1.586 -6.706 1.00 0.00 H new ATOM 321 N VAL A 24 1.022 5.133 -6.340 1.00 0.00 N ATOM 322 CA VAL A 24 2.038 4.099 -6.288 1.00 0.00 C ATOM 323 C VAL A 24 1.436 2.701 -6.405 1.00 0.00 C ATOM 324 O VAL A 24 1.734 1.975 -7.355 1.00 0.00 O ATOM 325 CB VAL A 24 2.872 4.194 -4.995 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.840 3.025 -4.889 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.633 5.504 -4.947 1.00 0.00 C ATOM 0 H VAL A 24 0.558 5.323 -5.452 1.00 0.00 H new ATOM 0 HA VAL A 24 2.691 4.266 -7.145 1.00 0.00 H new ATOM 0 HB VAL A 24 2.186 4.155 -4.149 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.418 3.113 -3.969 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.281 2.089 -4.878 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.516 3.034 -5.744 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.216 5.553 -4.027 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.303 5.567 -5.805 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.928 6.335 -4.975 1.00 0.00 H new ATOM 337 N CYS A 25 0.615 2.319 -5.430 1.00 0.00 N ATOM 338 CA CYS A 25 0.012 0.989 -5.421 1.00 0.00 C ATOM 339 C CYS A 25 -0.872 0.799 -4.199 1.00 0.00 C ATOM 340 O CYS A 25 -0.652 1.425 -3.163 1.00 0.00 O ATOM 341 CB CYS A 25 1.113 -0.073 -5.382 1.00 0.00 C ATOM 342 SG CYS A 25 2.214 0.095 -3.936 1.00 0.00 S ATOM 0 H CYS A 25 0.353 2.908 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.592 0.888 -6.323 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.656 -1.062 -5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.707 -0.007 -6.294 1.00 0.00 H new ATOM 347 N GLU A 26 -1.842 -0.096 -4.300 1.00 0.00 N ATOM 348 CA GLU A 26 -2.697 -0.392 -3.169 1.00 0.00 C ATOM 349 C GLU A 26 -2.170 -1.630 -2.468 1.00 0.00 C ATOM 350 O GLU A 26 -1.593 -2.513 -3.108 1.00 0.00 O ATOM 351 CB GLU A 26 -4.160 -0.576 -3.576 1.00 0.00 C ATOM 352 CG GLU A 26 -4.427 -1.705 -4.553 1.00 0.00 C ATOM 353 CD GLU A 26 -5.913 -1.942 -4.724 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.545 -2.465 -3.782 1.00 0.00 O ATOM 355 OE2 GLU A 26 -6.464 -1.554 -5.773 1.00 0.00 O ATOM 0 H GLU A 26 -2.053 -0.624 -5.147 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.675 0.459 -2.489 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.751 -0.750 -2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.517 0.355 -4.017 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.981 -1.467 -5.519 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.949 -2.618 -4.197 1.00 0.00 H new ATOM 362 N GLY A 27 -2.342 -1.683 -1.159 1.00 0.00 N ATOM 363 CA GLY A 27 -1.858 -2.813 -0.400 1.00 0.00 C ATOM 364 C GLY A 27 -2.551 -4.104 -0.779 1.00 0.00 C ATOM 365 O GLY A 27 -3.769 -4.140 -0.943 1.00 0.00 O ATOM 0 H GLY A 27 -2.809 -0.963 -0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.785 -2.920 -0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.006 -2.623 0.663 1.00 0.00 H new ATOM 369 N GLU A 28 -1.779 -5.165 -0.923 1.00 0.00 N ATOM 370 CA GLU A 28 -2.334 -6.456 -1.283 1.00 0.00 C ATOM 371 C GLU A 28 -2.588 -7.288 -0.030 1.00 0.00 C ATOM 372 O GLU A 28 -3.128 -8.392 -0.108 1.00 0.00 O ATOM 373 CB GLU A 28 -1.402 -7.187 -2.255 1.00 0.00 C ATOM 374 CG GLU A 28 -0.101 -7.659 -1.634 1.00 0.00 C ATOM 375 CD GLU A 28 0.890 -8.150 -2.667 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.835 -9.341 -3.028 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.725 -7.348 -3.132 1.00 0.00 O ATOM 0 H GLU A 28 -0.767 -5.158 -0.796 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.288 -6.303 -1.787 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.928 -8.048 -2.667 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.174 -6.524 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.345 -6.842 -1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.310 -8.461 -0.926 1.00 0.00 H new ATOM 384 N SER A 29 -2.194 -6.725 1.114 1.00 0.00 N ATOM 385 CA SER A 29 -2.346 -7.358 2.423 1.00 0.00 C ATOM 386 C SER A 29 -1.393 -8.542 2.585 1.00 0.00 C ATOM 387 O SER A 29 -1.483 -9.534 1.862 1.00 0.00 O ATOM 388 CB SER A 29 -3.797 -7.786 2.663 1.00 0.00 C ATOM 389 OG SER A 29 -4.654 -6.654 2.739 1.00 0.00 O ATOM 0 H SER A 29 -1.755 -5.805 1.157 1.00 0.00 H new ATOM 0 HA SER A 29 -2.084 -6.617 3.178 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.125 -8.442 1.857 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.863 -8.360 3.587 1.00 0.00 H new ATOM 0 HG SER A 29 -5.576 -6.951 2.891 1.00 0.00 H new ATOM 395 N ASP A 30 -0.482 -8.415 3.549 1.00 0.00 N ATOM 396 CA ASP A 30 0.511 -9.454 3.842 1.00 0.00 C ATOM 397 C ASP A 30 -0.152 -10.816 4.092 1.00 0.00 C ATOM 398 O ASP A 30 0.136 -11.780 3.383 1.00 0.00 O ATOM 399 CB ASP A 30 1.374 -9.036 5.043 1.00 0.00 C ATOM 400 CG ASP A 30 2.286 -10.144 5.536 1.00 0.00 C ATOM 401 OD1 ASP A 30 3.158 -10.589 4.763 1.00 0.00 O ATOM 402 OD2 ASP A 30 2.139 -10.556 6.706 1.00 0.00 O ATOM 0 H ASP A 30 -0.409 -7.593 4.148 1.00 0.00 H new ATOM 0 HA ASP A 30 1.153 -9.563 2.968 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.979 -8.173 4.765 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.723 -8.720 5.858 1.00 0.00 H new ATOM 407 N PRO A 31 -1.073 -10.932 5.077 1.00 0.00 N ATOM 408 CA PRO A 31 -1.750 -12.199 5.351 1.00 0.00 C ATOM 409 C PRO A 31 -2.868 -12.489 4.347 1.00 0.00 C ATOM 410 O PRO A 31 -3.961 -12.919 4.722 1.00 0.00 O ATOM 411 CB PRO A 31 -2.324 -11.988 6.751 1.00 0.00 C ATOM 412 CG PRO A 31 -2.590 -10.525 6.828 1.00 0.00 C ATOM 413 CD PRO A 31 -1.534 -9.859 5.985 1.00 0.00 C ATOM 0 HA PRO A 31 -1.076 -13.052 5.275 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -3.237 -12.566 6.897 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.620 -12.305 7.521 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.588 -10.291 6.458 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.543 -10.175 7.859 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.941 -9.014 5.430 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.718 -9.476 6.597 1.00 0.00 H new ATOM 421 N ARG A 32 -2.593 -12.246 3.071 1.00 0.00 N ATOM 422 CA ARG A 32 -3.572 -12.474 2.019 1.00 0.00 C ATOM 423 C ARG A 32 -2.885 -12.505 0.653 1.00 0.00 C ATOM 424 O ARG A 32 -3.472 -12.134 -0.364 1.00 0.00 O ATOM 425 CB ARG A 32 -4.642 -11.372 2.057 1.00 0.00 C ATOM 426 CG ARG A 32 -5.896 -11.697 1.261 1.00 0.00 C ATOM 427 CD ARG A 32 -6.570 -12.960 1.774 1.00 0.00 C ATOM 428 NE ARG A 32 -7.805 -13.266 1.043 1.00 0.00 N ATOM 429 CZ ARG A 32 -8.929 -12.547 1.128 1.00 0.00 C ATOM 430 NH1 ARG A 32 -8.997 -11.502 1.947 1.00 0.00 N ATOM 431 NH2 ARG A 32 -9.989 -12.885 0.399 1.00 0.00 N ATOM 0 H ARG A 32 -1.696 -11.890 2.741 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.053 -13.438 2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.921 -11.187 3.094 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.210 -10.448 1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.593 -10.861 1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.638 -11.822 0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.880 -13.799 1.686 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.797 -12.844 2.834 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.806 -14.081 0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.189 -11.245 2.514 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.857 -10.957 2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.944 -13.692 -0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.847 -12.338 0.463 1.00 0.00 H new ATOM 444 N ASN A 33 -1.642 -12.965 0.639 1.00 0.00 N ATOM 445 CA ASN A 33 -0.873 -13.055 -0.593 1.00 0.00 C ATOM 446 C ASN A 33 0.294 -14.023 -0.395 1.00 0.00 C ATOM 447 O ASN A 33 0.778 -14.192 0.724 1.00 0.00 O ATOM 448 CB ASN A 33 -0.383 -11.660 -1.023 1.00 0.00 C ATOM 449 CG ASN A 33 0.921 -11.243 -0.369 1.00 0.00 C ATOM 450 OD1 ASN A 33 1.993 -11.682 -0.773 1.00 0.00 O ATOM 451 ND2 ASN A 33 0.841 -10.393 0.637 1.00 0.00 N ATOM 0 H ASN A 33 -1.144 -13.283 1.470 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.507 -13.439 -1.392 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.257 -11.647 -2.106 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.151 -10.925 -0.783 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.690 -10.079 1.108 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.069 -10.050 0.944 1.00 0.00 H new ATOM 458 N PRO A 34 0.733 -14.712 -1.463 1.00 0.00 N ATOM 459 CA PRO A 34 1.820 -15.696 -1.389 1.00 0.00 C ATOM 460 C PRO A 34 3.212 -15.072 -1.314 1.00 0.00 C ATOM 461 O PRO A 34 4.113 -15.445 -2.064 1.00 0.00 O ATOM 462 CB PRO A 34 1.664 -16.516 -2.682 1.00 0.00 C ATOM 463 CG PRO A 34 0.422 -16.009 -3.348 1.00 0.00 C ATOM 464 CD PRO A 34 0.191 -14.623 -2.819 1.00 0.00 C ATOM 0 HA PRO A 34 1.745 -16.288 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.532 -16.392 -3.330 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.581 -17.580 -2.461 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.540 -15.996 -4.431 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.428 -16.655 -3.128 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.707 -13.869 -3.414 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.867 -14.359 -2.818 1.00 0.00 H new ATOM 472 N LYS A 35 3.376 -14.147 -0.385 1.00 0.00 N ATOM 473 CA LYS A 35 4.648 -13.460 -0.154 1.00 0.00 C ATOM 474 C LYS A 35 4.667 -12.900 1.259 1.00 0.00 C ATOM 475 O LYS A 35 3.762 -12.172 1.650 1.00 0.00 O ATOM 476 CB LYS A 35 4.863 -12.295 -1.137 1.00 0.00 C ATOM 477 CG LYS A 35 5.106 -12.703 -2.582 1.00 0.00 C ATOM 478 CD LYS A 35 5.195 -11.494 -3.507 1.00 0.00 C ATOM 479 CE LYS A 35 3.827 -10.882 -3.800 1.00 0.00 C ATOM 480 NZ LYS A 35 3.233 -10.203 -2.618 1.00 0.00 N ATOM 0 H LYS A 35 2.628 -13.844 0.239 1.00 0.00 H new ATOM 0 HA LYS A 35 5.445 -14.189 -0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.989 -11.645 -1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.713 -11.704 -0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.030 -13.278 -2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.300 -13.356 -2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.838 -10.740 -3.053 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.665 -11.791 -4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.922 -10.165 -4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.150 -11.665 -4.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.550 -9.486 -2.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.747 -10.904 -2.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.986 -9.744 -2.067 1.00 0.00 H new ATOM 493 N ALA A 36 5.700 -13.230 2.016 1.00 0.00 N ATOM 494 CA ALA A 36 5.818 -12.736 3.378 1.00 0.00 C ATOM 495 C ALA A 36 6.384 -11.322 3.380 1.00 0.00 C ATOM 496 O ALA A 36 7.516 -11.098 2.946 1.00 0.00 O ATOM 497 CB ALA A 36 6.693 -13.665 4.206 1.00 0.00 C ATOM 0 H ALA A 36 6.464 -13.834 1.714 1.00 0.00 H new ATOM 0 HA ALA A 36 4.825 -12.711 3.827 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.771 -13.281 5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.249 -14.660 4.227 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.687 -13.721 3.762 1.00 0.00 H new ATOM 503 N CYS A 37 5.599 -10.376 3.864 1.00 0.00 N ATOM 504 CA CYS A 37 6.023 -8.983 3.918 1.00 0.00 C ATOM 505 C CYS A 37 5.547 -8.290 5.202 1.00 0.00 C ATOM 506 O CYS A 37 4.947 -7.217 5.140 1.00 0.00 O ATOM 507 CB CYS A 37 5.476 -8.229 2.703 1.00 0.00 C ATOM 508 SG CYS A 37 6.178 -8.753 1.103 1.00 0.00 S ATOM 0 H CYS A 37 4.661 -10.545 4.227 1.00 0.00 H new ATOM 0 HA CYS A 37 7.113 -8.969 3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.394 -8.357 2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.667 -7.164 2.837 1.00 0.00 H new ATOM 513 N PRO A 38 5.811 -8.875 6.392 1.00 0.00 N ATOM 514 CA PRO A 38 5.392 -8.284 7.667 1.00 0.00 C ATOM 515 C PRO A 38 6.117 -6.978 7.968 1.00 0.00 C ATOM 516 O PRO A 38 5.621 -6.129 8.710 1.00 0.00 O ATOM 517 CB PRO A 38 5.752 -9.349 8.714 1.00 0.00 C ATOM 518 CG PRO A 38 6.014 -10.594 7.938 1.00 0.00 C ATOM 519 CD PRO A 38 6.528 -10.143 6.603 1.00 0.00 C ATOM 0 HA PRO A 38 4.332 -8.029 7.657 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.629 -9.053 9.290 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.938 -9.493 9.424 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.744 -11.225 8.445 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.105 -11.185 7.828 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.609 -10.000 6.612 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.309 -10.868 5.819 1.00 0.00 H new ATOM 527 N ARG A 39 7.296 -6.829 7.394 1.00 0.00 N ATOM 528 CA ARG A 39 8.100 -5.631 7.599 1.00 0.00 C ATOM 529 C ARG A 39 8.653 -5.100 6.284 1.00 0.00 C ATOM 530 O ARG A 39 9.790 -4.636 6.222 1.00 0.00 O ATOM 531 CB ARG A 39 9.248 -5.906 8.576 1.00 0.00 C ATOM 532 CG ARG A 39 8.800 -6.080 10.020 1.00 0.00 C ATOM 533 CD ARG A 39 7.965 -4.897 10.486 1.00 0.00 C ATOM 534 NE ARG A 39 8.677 -3.626 10.339 1.00 0.00 N ATOM 535 CZ ARG A 39 8.109 -2.432 10.512 1.00 0.00 C ATOM 536 NH1 ARG A 39 6.815 -2.346 10.803 1.00 0.00 N ATOM 537 NH2 ARG A 39 8.833 -1.325 10.379 1.00 0.00 N ATOM 0 H ARG A 39 7.722 -7.523 6.780 1.00 0.00 H new ATOM 0 HA ARG A 39 7.447 -4.870 8.027 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.775 -6.806 8.258 1.00 0.00 H new ATOM 0 HB3 ARG A 39 9.962 -5.084 8.524 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.219 -6.998 10.115 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.673 -6.188 10.663 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.038 -4.861 9.914 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.689 -5.038 11.531 1.00 0.00 H new ATOM 0 HE ARG A 39 9.666 -3.656 10.090 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.255 -3.194 10.894 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.382 -1.432 10.935 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.824 -1.389 10.144 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.398 -0.412 10.511 1.00 0.00 H new ATOM 550 N ASN A 40 7.838 -5.151 5.243 1.00 0.00 N ATOM 551 CA ASN A 40 8.244 -4.648 3.936 1.00 0.00 C ATOM 552 C ASN A 40 7.762 -3.209 3.794 1.00 0.00 C ATOM 553 O ASN A 40 6.653 -2.885 4.220 1.00 0.00 O ATOM 554 CB ASN A 40 7.665 -5.521 2.819 1.00 0.00 C ATOM 555 CG ASN A 40 8.422 -5.380 1.510 1.00 0.00 C ATOM 556 OD1 ASN A 40 8.575 -4.285 0.979 1.00 0.00 O ATOM 557 ND2 ASN A 40 8.894 -6.496 0.976 1.00 0.00 N ATOM 0 H ASN A 40 6.893 -5.534 5.275 1.00 0.00 H new ATOM 0 HA ASN A 40 9.330 -4.680 3.854 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.683 -6.565 3.133 1.00 0.00 H new ATOM 0 HB3 ASN A 40 6.620 -5.254 2.660 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.405 -6.463 0.094 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.747 -7.389 1.447 1.00 0.00 H new ATOM 564 N ALA A 41 8.588 -2.343 3.221 1.00 0.00 N ATOM 565 CA ALA A 41 8.212 -0.946 3.067 1.00 0.00 C ATOM 566 C ALA A 41 8.895 -0.295 1.872 1.00 0.00 C ATOM 567 O ALA A 41 10.107 -0.413 1.688 1.00 0.00 O ATOM 568 CB ALA A 41 8.535 -0.173 4.338 1.00 0.00 C ATOM 0 H ALA A 41 9.512 -2.580 2.859 1.00 0.00 H new ATOM 0 HA ALA A 41 7.138 -0.917 2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.249 0.871 4.211 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.983 -0.601 5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.604 -0.235 4.540 1.00 0.00 H new ATOM 574 N ASP A 42 8.100 0.417 1.087 1.00 0.00 N ATOM 575 CA ASP A 42 8.585 1.136 -0.082 1.00 0.00 C ATOM 576 C ASP A 42 8.782 2.606 0.260 1.00 0.00 C ATOM 577 O ASP A 42 7.862 3.258 0.748 1.00 0.00 O ATOM 578 CB ASP A 42 7.595 1.012 -1.250 1.00 0.00 C ATOM 579 CG ASP A 42 7.890 -0.145 -2.189 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.860 -0.033 -2.966 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.132 -1.138 -2.192 1.00 0.00 O ATOM 0 H ASP A 42 7.097 0.513 1.243 1.00 0.00 H new ATOM 0 HA ASP A 42 9.537 0.697 -0.382 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.588 0.893 -0.849 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.603 1.941 -1.820 1.00 0.00 H new ATOM 586 N PRO A 43 9.981 3.155 0.003 1.00 0.00 N ATOM 587 CA PRO A 43 10.288 4.565 0.286 1.00 0.00 C ATOM 588 C PRO A 43 9.343 5.511 -0.454 1.00 0.00 C ATOM 589 O PRO A 43 9.051 6.615 0.006 1.00 0.00 O ATOM 590 CB PRO A 43 11.724 4.733 -0.225 1.00 0.00 C ATOM 591 CG PRO A 43 12.285 3.353 -0.264 1.00 0.00 C ATOM 592 CD PRO A 43 11.130 2.445 -0.580 1.00 0.00 C ATOM 0 HA PRO A 43 10.174 4.806 1.343 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.740 5.193 -1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.305 5.376 0.436 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.065 3.270 -1.021 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.739 3.089 0.691 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.012 2.301 -1.654 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.261 1.457 -0.138 1.00 0.00 H new ATOM 600 N ARG A 44 8.872 5.047 -1.603 1.00 0.00 N ATOM 601 CA ARG A 44 7.952 5.803 -2.443 1.00 0.00 C ATOM 602 C ARG A 44 6.596 5.991 -1.760 1.00 0.00 C ATOM 603 O ARG A 44 5.891 6.959 -2.027 1.00 0.00 O ATOM 604 CB ARG A 44 7.771 5.087 -3.786 1.00 0.00 C ATOM 605 CG ARG A 44 7.653 3.578 -3.646 1.00 0.00 C ATOM 606 CD ARG A 44 7.421 2.885 -4.979 1.00 0.00 C ATOM 607 NE ARG A 44 7.561 1.436 -4.854 1.00 0.00 N ATOM 608 CZ ARG A 44 7.144 0.550 -5.754 1.00 0.00 C ATOM 609 NH1 ARG A 44 6.522 0.950 -6.859 1.00 0.00 N ATOM 610 NH2 ARG A 44 7.344 -0.743 -5.530 1.00 0.00 N ATOM 0 H ARG A 44 9.118 4.132 -1.981 1.00 0.00 H new ATOM 0 HA ARG A 44 8.379 6.792 -2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.878 5.471 -4.278 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.617 5.321 -4.433 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.563 3.187 -3.190 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.831 3.342 -2.970 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.424 3.126 -5.348 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.133 3.259 -5.715 1.00 0.00 H new ATOM 0 HE ARG A 44 8.013 1.077 -4.013 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.361 1.944 -7.022 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.206 0.263 -7.543 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.812 -1.046 -4.676 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.029 -1.433 -6.212 1.00 0.00 H new ATOM 623 N ILE A 45 6.235 5.062 -0.885 1.00 0.00 N ATOM 624 CA ILE A 45 4.962 5.134 -0.176 1.00 0.00 C ATOM 625 C ILE A 45 4.968 6.272 0.841 1.00 0.00 C ATOM 626 O ILE A 45 5.668 6.205 1.850 1.00 0.00 O ATOM 627 CB ILE A 45 4.653 3.812 0.564 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.629 2.632 -0.413 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.331 3.910 1.314 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.521 2.704 -1.440 1.00 0.00 C ATOM 0 H ILE A 45 6.805 4.250 -0.648 1.00 0.00 H new ATOM 0 HA ILE A 45 4.192 5.315 -0.926 1.00 0.00 H new ATOM 0 HB ILE A 45 5.448 3.639 1.289 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.587 2.583 -0.931 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.525 1.707 0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.133 2.969 1.827 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.386 4.717 2.044 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.526 4.114 0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.573 1.833 -2.093 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.556 2.721 -0.934 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.634 3.610 -2.035 1.00 0.00 H new ATOM 642 N ALA A 46 4.191 7.314 0.579 1.00 0.00 N ATOM 643 CA ALA A 46 4.124 8.438 1.495 1.00 0.00 C ATOM 644 C ALA A 46 2.837 8.411 2.304 1.00 0.00 C ATOM 645 O ALA A 46 2.855 8.590 3.521 1.00 0.00 O ATOM 646 CB ALA A 46 4.245 9.749 0.748 1.00 0.00 C ATOM 0 H ALA A 46 3.605 7.402 -0.251 1.00 0.00 H new ATOM 0 HA ALA A 46 4.963 8.352 2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.192 10.577 1.455 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.199 9.781 0.222 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.431 9.834 0.028 1.00 0.00 H new ATOM 652 N TYR A 47 1.717 8.191 1.626 1.00 0.00 N ATOM 653 CA TYR A 47 0.424 8.155 2.297 1.00 0.00 C ATOM 654 C TYR A 47 -0.538 7.223 1.573 1.00 0.00 C ATOM 655 O TYR A 47 -0.524 7.135 0.347 1.00 0.00 O ATOM 656 CB TYR A 47 -0.163 9.571 2.409 1.00 0.00 C ATOM 657 CG TYR A 47 -0.046 10.401 1.143 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.859 10.158 0.042 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.892 11.422 1.050 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.740 10.910 -1.111 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.013 12.179 -0.099 1.00 0.00 C ATOM 662 CZ TYR A 47 0.196 11.918 -1.177 1.00 0.00 C ATOM 663 OH TYR A 47 0.320 12.662 -2.325 1.00 0.00 O ATOM 0 H TYR A 47 1.678 8.036 0.619 1.00 0.00 H new ATOM 0 HA TYR A 47 0.572 7.765 3.304 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.215 9.494 2.682 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.340 10.096 3.221 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.595 9.369 0.089 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.538 11.627 1.891 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.379 10.708 -1.958 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.745 12.972 -0.152 1.00 0.00 H new ATOM 0 HH TYR A 47 1.078 12.330 -2.850 1.00 0.00 H new ATOM 673 N GLY A 48 -1.359 6.520 2.336 1.00 0.00 N ATOM 674 CA GLY A 48 -2.303 5.598 1.744 1.00 0.00 C ATOM 675 C GLY A 48 -3.738 6.029 1.934 1.00 0.00 C ATOM 676 O GLY A 48 -4.162 6.334 3.049 1.00 0.00 O ATOM 0 H GLY A 48 -1.389 6.571 3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.094 5.505 0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.164 4.610 2.183 1.00 0.00 H new ATOM 680 N ILE A 49 -4.487 6.039 0.845 1.00 0.00 N ATOM 681 CA ILE A 49 -5.888 6.410 0.882 1.00 0.00 C ATOM 682 C ILE A 49 -6.732 5.173 1.160 1.00 0.00 C ATOM 683 O ILE A 49 -7.075 4.415 0.247 1.00 0.00 O ATOM 684 CB ILE A 49 -6.341 7.063 -0.444 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.436 8.251 -0.797 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.796 7.508 -0.355 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.413 9.341 0.257 1.00 0.00 C ATOM 0 H ILE A 49 -4.143 5.792 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.023 7.143 1.677 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.258 6.319 -1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.420 7.888 -0.952 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.769 8.680 -1.742 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.095 7.965 -1.298 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.429 6.644 -0.154 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.906 8.234 0.451 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.751 10.145 -0.065 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.420 9.734 0.396 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.051 8.929 1.199 1.00 0.00 H new ATOM 699 N CYS A 50 -7.040 4.960 2.428 1.00 0.00 N ATOM 700 CA CYS A 50 -7.827 3.810 2.836 1.00 0.00 C ATOM 701 C CYS A 50 -9.314 4.150 2.808 1.00 0.00 C ATOM 702 O CYS A 50 -9.725 5.197 3.310 1.00 0.00 O ATOM 703 CB CYS A 50 -7.419 3.348 4.240 1.00 0.00 C ATOM 704 SG CYS A 50 -5.684 2.783 4.402 1.00 0.00 S ATOM 0 H CYS A 50 -6.756 5.570 3.194 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.637 2.998 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.583 4.169 4.937 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.079 2.535 4.544 1.00 0.00 H new ATOM 709 N PRO A 51 -10.139 3.276 2.213 1.00 0.00 N ATOM 710 CA PRO A 51 -11.586 3.488 2.115 1.00 0.00 C ATOM 711 C PRO A 51 -12.264 3.442 3.480 1.00 0.00 C ATOM 712 O PRO A 51 -11.962 2.579 4.305 1.00 0.00 O ATOM 713 CB PRO A 51 -12.075 2.325 1.238 1.00 0.00 C ATOM 714 CG PRO A 51 -10.846 1.758 0.611 1.00 0.00 C ATOM 715 CD PRO A 51 -9.733 2.014 1.582 1.00 0.00 C ATOM 0 HA PRO A 51 -11.822 4.469 1.703 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.594 1.574 1.834 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.778 2.672 0.481 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.961 0.691 0.422 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.643 2.232 -0.349 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.638 1.209 2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.770 2.104 1.080 1.00 0.00 H new ATOM 723 N LEU A 52 -13.179 4.374 3.708 1.00 0.00 N ATOM 724 CA LEU A 52 -13.909 4.442 4.967 1.00 0.00 C ATOM 725 C LEU A 52 -15.037 3.421 4.976 1.00 0.00 C ATOM 726 O LEU A 52 -15.369 2.849 6.015 1.00 0.00 O ATOM 727 CB LEU A 52 -14.472 5.849 5.182 1.00 0.00 C ATOM 728 CG LEU A 52 -13.429 6.968 5.238 1.00 0.00 C ATOM 729 CD1 LEU A 52 -14.109 8.321 5.385 1.00 0.00 C ATOM 730 CD2 LEU A 52 -12.454 6.736 6.383 1.00 0.00 C ATOM 0 H LEU A 52 -13.434 5.096 3.035 1.00 0.00 H new ATOM 0 HA LEU A 52 -13.220 4.214 5.780 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -15.174 6.069 4.378 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -15.040 5.857 6.112 1.00 0.00 H new ATOM 0 HG LEU A 52 -12.868 6.961 4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -13.353 9.106 5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -14.767 8.492 4.533 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -14.695 8.336 6.304 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -11.721 7.542 6.406 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -12.999 6.715 7.327 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -11.943 5.784 6.238 1.00 0.00 H new ATOM 742 N ALA A 53 -15.613 3.203 3.802 1.00 0.00 N ATOM 743 CA ALA A 53 -16.701 2.262 3.617 1.00 0.00 C ATOM 744 C ALA A 53 -16.899 2.036 2.129 1.00 0.00 C ATOM 745 O ALA A 53 -17.723 1.180 1.755 1.00 0.00 O ATOM 746 CB ALA A 53 -17.984 2.782 4.254 1.00 0.00 C ATOM 747 OXT ALA A 53 -16.212 2.733 1.347 1.00 0.00 O ATOM 0 H ALA A 53 -15.333 3.680 2.945 1.00 0.00 H new ATOM 0 HA ALA A 53 -16.452 1.319 4.104 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -18.785 2.059 4.102 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -17.826 2.929 5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -18.260 3.731 3.794 1.00 0.00 H new TER 753 ALA A 53