USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 245 hydrogens (14 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 NoAdj-H: A 7 CSU H2 : A 7 CSU N : A 6 THR C :(H bumps) USER MOD Set 1.1: A 25 THR OG1 : rot 164:sc= 0.703 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.698 X(o=1.4,f=1.5) USER MOD Set 2.1: A 18 LYS NZ :NH3+ -170:sc= 1.26 (180deg=0) USER MOD Set 2.2: A 22 TYR OH : rot 180:sc= 1.05 USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= -0.0306 USER MOD Single : A 3 ASN : amide:sc= 0.0899 K(o=0.09,f=-5.4!) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0535 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 7 CSU OD2 : rot 180:sc= -0.372 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.819 (180deg=-1.56) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 20 GLN : amide:sc= 0.499 K(o=0.5,f=-0.01) USER MOD Single : A 21 THR OG1 : rot -74:sc= 1.17 USER MOD Single : A 27 THR OG1 : rot -63:sc= 0.909 USER MOD Single : A 29 SER OG : rot 74:sc= 1.23 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0665 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -16.367 -8.724 -8.446 1.00 1.00 N HETATM 2 CA CSU A 1 -17.541 -8.173 -9.115 1.00 1.00 C HETATM 3 CB CSU A 1 -18.544 -9.280 -9.455 1.00 1.00 C HETATM 4 SG CSU A 1 -17.916 -10.298 -10.816 1.00 1.00 S HETATM 5 S CSU A 1 -19.479 -11.591 -10.932 1.00 1.00 S HETATM 6 C CSU A 1 -18.190 -7.113 -8.230 1.00 1.00 C HETATM 7 O CSU A 1 -18.527 -6.023 -8.686 1.00 1.00 O HETATM 8 OD1 CSU A 1 -19.506 -12.426 -9.745 1.00 1.00 O HETATM 9 OD2 CSU A 1 -20.659 -10.869 -11.368 1.00 1.00 O HETATM 10 OD3 CSU A 1 -19.020 -12.433 -12.091 1.00 1.00 O HETATM 0 HD2 CSU A 1 -21.417 -11.487 -11.427 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -18.721 -9.902 -8.578 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -19.502 -8.840 -9.732 1.00 1.00 H new HETATM 0 HA CSU A 1 -17.226 -7.709 -10.050 1.00 1.00 H new HETATM 0 H2 CSU A 1 -15.608 -8.107 -8.157 1.00 1.00 H new HETATM 0 H CSU A 1 -16.305 -9.726 -8.268 1.00 1.00 H new ATOM 18 N SER A 2 -18.353 -7.420 -6.943 1.00 1.00 N ATOM 19 CA SER A 2 -18.701 -6.432 -5.922 1.00 1.00 C ATOM 20 C SER A 2 -18.054 -6.828 -4.593 1.00 1.00 C ATOM 21 O SER A 2 -18.567 -6.548 -3.511 1.00 1.00 O ATOM 22 CB SER A 2 -20.227 -6.316 -5.805 1.00 1.00 C ATOM 23 OG SER A 2 -20.801 -6.046 -7.072 1.00 1.00 O ATOM 0 H SER A 2 -18.247 -8.366 -6.578 1.00 1.00 H new ATOM 0 HA SER A 2 -18.320 -5.451 -6.204 1.00 1.00 H new ATOM 0 HB2 SER A 2 -20.638 -7.241 -5.402 1.00 1.00 H new ATOM 0 HB3 SER A 2 -20.485 -5.521 -5.105 1.00 1.00 H new ATOM 0 HG SER A 2 -21.774 -5.976 -6.982 1.00 1.00 H new ATOM 29 N ASN A 3 -16.927 -7.529 -4.681 1.00 1.00 N ATOM 30 CA ASN A 3 -16.393 -8.326 -3.594 1.00 1.00 C ATOM 31 C ASN A 3 -15.472 -7.447 -2.761 1.00 1.00 C ATOM 32 O ASN A 3 -14.257 -7.634 -2.771 1.00 1.00 O ATOM 33 CB ASN A 3 -15.690 -9.562 -4.174 1.00 1.00 C ATOM 34 CG ASN A 3 -16.644 -10.414 -5.012 1.00 1.00 C ATOM 35 OD1 ASN A 3 -17.141 -9.965 -6.045 1.00 1.00 O ATOM 36 ND2 ASN A 3 -16.923 -11.640 -4.578 1.00 1.00 N ATOM 0 H ASN A 3 -16.354 -7.556 -5.525 1.00 1.00 H new ATOM 0 HA ASN A 3 -17.181 -8.692 -2.936 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -14.848 -9.246 -4.790 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -15.283 -10.164 -3.362 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -17.563 -12.234 -5.105 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -16.497 -11.986 -3.719 1.00 1.00 H new ATOM 43 N LEU A 4 -16.063 -6.471 -2.065 1.00 1.00 N ATOM 44 CA LEU A 4 -15.358 -5.461 -1.278 1.00 1.00 C ATOM 45 C LEU A 4 -14.184 -6.050 -0.492 1.00 1.00 C ATOM 46 O LEU A 4 -13.068 -5.549 -0.594 1.00 1.00 O ATOM 47 CB LEU A 4 -16.337 -4.723 -0.344 1.00 1.00 C ATOM 48 CG LEU A 4 -16.727 -3.314 -0.827 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.536 -2.344 -0.778 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.363 -3.327 -2.223 1.00 1.00 C ATOM 0 H LEU A 4 -17.077 -6.361 -2.034 1.00 1.00 H new ATOM 0 HA LEU A 4 -14.935 -4.741 -1.979 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.241 -5.322 -0.237 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.888 -4.644 0.646 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.484 -2.953 -0.131 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -15.853 -1.361 -1.127 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.172 -2.266 0.247 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -14.737 -2.716 -1.419 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -17.619 -2.309 -2.516 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.657 -3.744 -2.941 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.266 -3.937 -2.206 1.00 1.00 H new ATOM 62 N SER A 5 -14.422 -7.118 0.274 1.00 1.00 N ATOM 63 CA SER A 5 -13.390 -7.810 1.030 1.00 1.00 C ATOM 64 C SER A 5 -12.198 -8.177 0.139 1.00 1.00 C ATOM 65 O SER A 5 -11.063 -7.797 0.417 1.00 1.00 O ATOM 66 CB SER A 5 -14.027 -9.050 1.668 1.00 1.00 C ATOM 67 OG SER A 5 -15.318 -8.715 2.146 1.00 1.00 O ATOM 0 H SER A 5 -15.350 -7.527 0.384 1.00 1.00 H new ATOM 0 HA SER A 5 -12.995 -7.159 1.809 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.094 -9.856 0.937 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.406 -9.413 2.487 1.00 1.00 H new ATOM 0 HG SER A 5 -15.731 -9.505 2.554 1.00 1.00 H new ATOM 73 N THR A 6 -12.461 -8.903 -0.947 1.00 1.00 N ATOM 74 CA THR A 6 -11.446 -9.321 -1.895 1.00 1.00 C ATOM 75 C THR A 6 -10.731 -8.104 -2.480 1.00 1.00 C ATOM 76 O THR A 6 -9.507 -8.092 -2.568 1.00 1.00 O ATOM 77 CB THR A 6 -12.124 -10.161 -2.984 1.00 1.00 C ATOM 78 OG1 THR A 6 -13.065 -11.033 -2.384 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.103 -10.990 -3.775 1.00 1.00 C ATOM 0 H THR A 6 -13.400 -9.218 -1.190 1.00 1.00 H new ATOM 0 HA THR A 6 -10.686 -9.926 -1.400 1.00 1.00 H new ATOM 0 HB THR A 6 -12.620 -9.480 -3.676 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.502 -11.570 -3.078 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.620 -11.572 -4.538 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.385 -10.323 -4.252 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.578 -11.664 -3.098 1.00 1.00 H new HETATM 87 N CSU A 7 -11.487 -7.073 -2.862 1.00 1.00 N HETATM 88 CA CSU A 7 -10.931 -5.847 -3.418 1.00 1.00 C HETATM 89 CB CSU A 7 -12.052 -4.874 -3.801 1.00 1.00 C HETATM 90 SG CSU A 7 -11.326 -3.301 -4.331 1.00 1.00 S HETATM 91 S CSU A 7 -13.060 -2.327 -4.747 1.00 1.00 S HETATM 92 C CSU A 7 -9.952 -5.197 -2.443 1.00 1.00 C HETATM 93 O CSU A 7 -8.804 -4.938 -2.799 1.00 1.00 O HETATM 94 OD1 CSU A 7 -13.685 -2.929 -5.911 1.00 1.00 O HETATM 95 OD2 CSU A 7 -13.800 -2.132 -3.515 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.504 -0.989 -5.148 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.638 -1.662 -3.708 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -12.657 -5.297 -4.603 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -12.716 -4.713 -2.951 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.378 -6.103 -4.321 1.00 1.00 H new HETATM 0 H CSU A 7 -12.498 -7.182 -2.777 1.00 1.00 H new ATOM 102 N VAL A 8 -10.394 -4.912 -1.215 1.00 1.00 N ATOM 103 CA VAL A 8 -9.555 -4.222 -0.247 1.00 1.00 C ATOM 104 C VAL A 8 -8.345 -5.081 0.125 1.00 1.00 C ATOM 105 O VAL A 8 -7.229 -4.569 0.161 1.00 1.00 O ATOM 106 CB VAL A 8 -10.368 -3.702 0.954 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.834 -4.797 1.919 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.558 -2.662 1.740 1.00 1.00 C ATOM 0 H VAL A 8 -11.325 -5.150 -0.874 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.151 -3.321 -0.708 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.264 -3.255 0.522 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.399 -4.346 2.735 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.469 -5.505 1.386 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.967 -5.319 2.323 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.147 -2.305 2.585 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.638 -3.118 2.106 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.313 -1.823 1.088 1.00 1.00 H new ATOM 118 N LEU A 9 -8.532 -6.387 0.356 1.00 1.00 N ATOM 119 CA LEU A 9 -7.413 -7.291 0.612 1.00 1.00 C ATOM 120 C LEU A 9 -6.426 -7.267 -0.561 1.00 1.00 C ATOM 121 O LEU A 9 -5.216 -7.141 -0.356 1.00 1.00 O ATOM 122 CB LEU A 9 -7.923 -8.718 0.866 1.00 1.00 C ATOM 123 CG LEU A 9 -8.665 -8.876 2.205 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.411 -10.214 2.210 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.702 -8.838 3.398 1.00 1.00 C ATOM 0 H LEU A 9 -9.447 -6.837 0.370 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.889 -6.952 1.506 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.590 -9.007 0.054 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.078 -9.406 0.845 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.361 -8.043 2.304 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.939 -10.333 3.156 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.128 -10.234 1.389 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.697 -11.029 2.088 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.265 -8.953 4.324 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.980 -9.650 3.309 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.175 -7.884 3.410 1.00 1.00 H new ATOM 137 N GLY A 10 -6.949 -7.383 -1.785 1.00 1.00 N ATOM 138 CA GLY A 10 -6.178 -7.328 -3.013 1.00 1.00 C ATOM 139 C GLY A 10 -5.325 -6.066 -3.049 1.00 1.00 C ATOM 140 O GLY A 10 -4.098 -6.163 -3.134 1.00 1.00 O ATOM 0 H GLY A 10 -7.947 -7.521 -1.945 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.540 -8.208 -3.089 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.849 -7.346 -3.872 1.00 1.00 H new ATOM 144 N LYS A 11 -5.973 -4.896 -2.938 1.00 1.00 N ATOM 145 CA LYS A 11 -5.276 -3.623 -2.829 1.00 1.00 C ATOM 146 C LYS A 11 -4.207 -3.733 -1.754 1.00 1.00 C ATOM 147 O LYS A 11 -3.032 -3.718 -2.086 1.00 1.00 O ATOM 148 CB LYS A 11 -6.214 -2.452 -2.513 1.00 1.00 C ATOM 149 CG LYS A 11 -6.990 -1.976 -3.744 1.00 1.00 C ATOM 150 CD LYS A 11 -7.745 -0.673 -3.445 1.00 1.00 C ATOM 151 CE LYS A 11 -6.986 0.630 -3.791 1.00 1.00 C ATOM 152 NZ LYS A 11 -5.690 0.798 -3.086 1.00 1.00 N ATOM 0 H LYS A 11 -6.990 -4.815 -2.922 1.00 1.00 H new ATOM 0 HA LYS A 11 -4.828 -3.411 -3.800 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -6.918 -2.753 -1.737 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.632 -1.623 -2.111 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.302 -1.820 -4.575 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.695 -2.747 -4.055 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.685 -0.683 -3.997 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -7.998 -0.655 -2.385 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -6.806 0.655 -4.866 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.625 1.481 -3.555 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -5.382 1.789 -3.156 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -5.804 0.541 -2.085 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -4.975 0.182 -3.523 1.00 1.00 H new ATOM 166 N LEU A 12 -4.600 -3.854 -0.482 1.00 1.00 N ATOM 167 CA LEU A 12 -3.682 -3.842 0.651 1.00 1.00 C ATOM 168 C LEU A 12 -2.455 -4.706 0.378 1.00 1.00 C ATOM 169 O LEU A 12 -1.338 -4.221 0.513 1.00 1.00 O ATOM 170 CB LEU A 12 -4.394 -4.292 1.936 1.00 1.00 C ATOM 171 CG LEU A 12 -5.392 -3.257 2.486 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.234 -3.917 3.585 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.685 -2.028 3.076 1.00 1.00 C ATOM 0 H LEU A 12 -5.577 -3.964 -0.212 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.341 -2.816 0.792 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.923 -5.225 1.740 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.646 -4.504 2.700 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.015 -2.920 1.658 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.945 -3.193 3.983 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.775 -4.766 3.168 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.581 -4.262 4.387 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.429 -1.326 3.451 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.035 -2.340 3.894 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.088 -1.545 2.302 1.00 1.00 H new ATOM 185 N SER A 13 -2.655 -5.956 -0.042 1.00 1.00 N ATOM 186 CA SER A 13 -1.577 -6.869 -0.399 1.00 1.00 C ATOM 187 C SER A 13 -0.629 -6.237 -1.433 1.00 1.00 C ATOM 188 O SER A 13 0.570 -6.074 -1.181 1.00 1.00 O ATOM 189 CB SER A 13 -2.186 -8.186 -0.902 1.00 1.00 C ATOM 190 OG SER A 13 -1.174 -9.140 -1.157 1.00 1.00 O ATOM 0 H SER A 13 -3.584 -6.365 -0.144 1.00 1.00 H new ATOM 0 HA SER A 13 -0.970 -7.079 0.482 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.882 -8.577 -0.160 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.758 -8.004 -1.812 1.00 1.00 H new ATOM 0 HG SER A 13 -1.582 -9.973 -1.475 1.00 1.00 H new ATOM 196 N GLN A 14 -1.160 -5.867 -2.603 1.00 1.00 N ATOM 197 CA GLN A 14 -0.354 -5.304 -3.681 1.00 1.00 C ATOM 198 C GLN A 14 0.359 -4.026 -3.225 1.00 1.00 C ATOM 199 O GLN A 14 1.531 -3.812 -3.539 1.00 1.00 O ATOM 200 CB GLN A 14 -1.246 -5.037 -4.899 1.00 1.00 C ATOM 201 CG GLN A 14 -1.784 -6.344 -5.502 1.00 1.00 C ATOM 202 CD GLN A 14 -2.763 -6.070 -6.642 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.802 -5.447 -6.444 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.442 -6.523 -7.852 1.00 1.00 N ATOM 0 H GLN A 14 -2.152 -5.950 -2.824 1.00 1.00 H new ATOM 0 HA GLN A 14 0.418 -6.021 -3.960 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.081 -4.399 -4.607 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.679 -4.493 -5.654 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.953 -6.946 -5.871 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.280 -6.927 -4.726 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -1.572 -7.038 -7.990 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.066 -6.355 -8.641 1.00 1.00 H new ATOM 213 N GLU A 15 -0.366 -3.182 -2.495 1.00 1.00 N ATOM 214 CA GLU A 15 0.030 -1.852 -2.066 1.00 1.00 C ATOM 215 C GLU A 15 1.163 -1.956 -1.043 1.00 1.00 C ATOM 216 O GLU A 15 2.201 -1.325 -1.218 1.00 1.00 O ATOM 217 CB GLU A 15 -1.212 -1.109 -1.522 1.00 1.00 C ATOM 218 CG GLU A 15 -1.381 0.348 -1.989 1.00 1.00 C ATOM 219 CD GLU A 15 -2.834 0.615 -2.369 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.236 0.185 -3.478 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.604 1.150 -1.551 1.00 1.00 O ATOM 0 H GLU A 15 -1.301 -3.427 -2.170 1.00 1.00 H new ATOM 0 HA GLU A 15 0.417 -1.271 -2.903 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.102 -1.668 -1.811 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.169 -1.119 -0.433 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.074 1.030 -1.196 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -0.733 0.541 -2.844 1.00 1.00 H new ATOM 228 N LEU A 16 1.006 -2.774 0.004 1.00 1.00 N ATOM 229 CA LEU A 16 2.056 -2.975 0.998 1.00 1.00 C ATOM 230 C LEU A 16 3.266 -3.677 0.380 1.00 1.00 C ATOM 231 O LEU A 16 4.411 -3.367 0.721 1.00 1.00 O ATOM 232 CB LEU A 16 1.520 -3.640 2.279 1.00 1.00 C ATOM 233 CG LEU A 16 1.112 -5.124 2.197 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.282 -6.084 2.446 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.036 -5.413 3.252 1.00 1.00 C ATOM 0 H LEU A 16 0.155 -3.308 0.182 1.00 1.00 H new ATOM 0 HA LEU A 16 2.414 -1.999 1.326 1.00 1.00 H new ATOM 0 HB2 LEU A 16 2.283 -3.544 3.052 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.653 -3.071 2.615 1.00 1.00 H new ATOM 0 HG LEU A 16 0.746 -5.291 1.184 1.00 1.00 H new ATOM 0 HD11 LEU A 16 1.930 -7.113 2.375 1.00 1.00 H new ATOM 0 HD12 LEU A 16 3.058 -5.913 1.700 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.691 -5.909 3.441 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.255 -6.462 3.197 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.432 -5.198 4.244 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -0.835 -4.785 3.065 1.00 1.00 H new ATOM 247 N HIS A 17 3.028 -4.603 -0.557 1.00 1.00 N ATOM 248 CA HIS A 17 4.100 -5.187 -1.351 1.00 1.00 C ATOM 249 C HIS A 17 4.856 -4.089 -2.112 1.00 1.00 C ATOM 250 O HIS A 17 6.086 -4.089 -2.140 1.00 1.00 O ATOM 251 CB HIS A 17 3.549 -6.259 -2.302 1.00 1.00 C ATOM 252 CG HIS A 17 4.516 -6.593 -3.409 1.00 1.00 C ATOM 253 ND1 HIS A 17 4.531 -5.991 -4.653 1.00 1.00 N ATOM 254 CD2 HIS A 17 5.659 -7.334 -3.277 1.00 1.00 C ATOM 255 CE1 HIS A 17 5.663 -6.372 -5.276 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.359 -7.191 -4.461 1.00 1.00 N ATOM 0 H HIS A 17 2.099 -4.960 -0.779 1.00 1.00 H new ATOM 0 HA HIS A 17 4.807 -5.678 -0.682 1.00 1.00 H new ATOM 0 HB2 HIS A 17 3.323 -7.162 -1.736 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.611 -5.910 -2.735 1.00 1.00 H new ATOM 0 HD2 HIS A 17 5.956 -7.916 -2.417 1.00 1.00 H new ATOM 0 HE1 HIS A 17 5.965 -6.070 -6.268 1.00 1.00 H new ATOM 0 HE2 HIS A 17 7.252 -7.631 -4.681 1.00 1.00 H new ATOM 264 N LYS A 18 4.133 -3.178 -2.768 1.00 1.00 N ATOM 265 CA LYS A 18 4.759 -2.055 -3.449 1.00 1.00 C ATOM 266 C LYS A 18 5.565 -1.225 -2.447 1.00 1.00 C ATOM 267 O LYS A 18 6.756 -1.016 -2.642 1.00 1.00 O ATOM 268 CB LYS A 18 3.714 -1.192 -4.179 1.00 1.00 C ATOM 269 CG LYS A 18 3.941 -1.241 -5.700 1.00 1.00 C ATOM 270 CD LYS A 18 3.089 -0.161 -6.380 1.00 1.00 C ATOM 271 CE LYS A 18 3.465 -0.021 -7.865 1.00 1.00 C ATOM 272 NZ LYS A 18 3.111 1.314 -8.389 1.00 1.00 N ATOM 0 H LYS A 18 3.116 -3.201 -2.839 1.00 1.00 H new ATOM 0 HA LYS A 18 5.440 -2.442 -4.207 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.711 -1.548 -3.944 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.776 -0.162 -3.829 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.996 -1.083 -5.926 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.676 -2.225 -6.086 1.00 1.00 H new ATOM 0 HD2 LYS A 18 2.033 -0.415 -6.290 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.231 0.793 -5.873 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.535 -0.189 -7.988 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.953 -0.788 -8.445 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.219 1.321 -9.423 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.125 1.534 -8.142 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.740 2.029 -7.971 1.00 1.00 H new ATOM 286 N LEU A 19 4.922 -0.770 -1.371 1.00 1.00 N ATOM 287 CA LEU A 19 5.515 0.087 -0.355 1.00 1.00 C ATOM 288 C LEU A 19 6.863 -0.467 0.102 1.00 1.00 C ATOM 289 O LEU A 19 7.876 0.224 0.022 1.00 1.00 O ATOM 290 CB LEU A 19 4.533 0.240 0.816 1.00 1.00 C ATOM 291 CG LEU A 19 5.053 1.125 1.961 1.00 1.00 C ATOM 292 CD1 LEU A 19 5.343 2.559 1.498 1.00 1.00 C ATOM 293 CD2 LEU A 19 4.006 1.153 3.079 1.00 1.00 C ATOM 0 H LEU A 19 3.946 -0.997 -1.181 1.00 1.00 H new ATOM 0 HA LEU A 19 5.705 1.074 -0.776 1.00 1.00 H new ATOM 0 HB2 LEU A 19 3.600 0.661 0.441 1.00 1.00 H new ATOM 0 HB3 LEU A 19 4.300 -0.748 1.212 1.00 1.00 H new ATOM 0 HG LEU A 19 5.991 0.700 2.318 1.00 1.00 H new ATOM 0 HD11 LEU A 19 5.708 3.147 2.340 1.00 1.00 H new ATOM 0 HD12 LEU A 19 6.099 2.542 0.713 1.00 1.00 H new ATOM 0 HD13 LEU A 19 4.428 3.008 1.111 1.00 1.00 H new ATOM 0 HD21 LEU A 19 4.364 1.778 3.897 1.00 1.00 H new ATOM 0 HD22 LEU A 19 3.072 1.561 2.693 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.836 0.140 3.444 1.00 1.00 H new ATOM 305 N GLN A 20 6.900 -1.727 0.544 1.00 1.00 N ATOM 306 CA GLN A 20 8.143 -2.306 1.048 1.00 1.00 C ATOM 307 C GLN A 20 9.210 -2.500 -0.042 1.00 1.00 C ATOM 308 O GLN A 20 10.338 -2.858 0.285 1.00 1.00 O ATOM 309 CB GLN A 20 7.855 -3.591 1.833 1.00 1.00 C ATOM 310 CG GLN A 20 7.508 -4.768 0.916 1.00 1.00 C ATOM 311 CD GLN A 20 6.789 -5.870 1.677 1.00 1.00 C ATOM 312 OE1 GLN A 20 7.330 -6.947 1.901 1.00 1.00 O ATOM 313 NE2 GLN A 20 5.549 -5.606 2.068 1.00 1.00 N ATOM 0 H GLN A 20 6.096 -2.355 0.563 1.00 1.00 H new ATOM 0 HA GLN A 20 8.581 -1.584 1.737 1.00 1.00 H new ATOM 0 HB2 GLN A 20 8.726 -3.848 2.437 1.00 1.00 H new ATOM 0 HB3 GLN A 20 7.030 -3.415 2.523 1.00 1.00 H new ATOM 0 HG2 GLN A 20 6.879 -4.420 0.096 1.00 1.00 H new ATOM 0 HG3 GLN A 20 8.420 -5.166 0.471 1.00 1.00 H new ATOM 0 HE21 GLN A 20 5.132 -4.698 1.863 1.00 1.00 H new ATOM 0 HE22 GLN A 20 5.013 -6.311 2.573 1.00 1.00 H new ATOM 322 N THR A 21 8.875 -2.275 -1.319 1.00 1.00 N ATOM 323 CA THR A 21 9.825 -2.277 -2.424 1.00 1.00 C ATOM 324 C THR A 21 9.933 -0.895 -3.091 1.00 1.00 C ATOM 325 O THR A 21 10.577 -0.776 -4.132 1.00 1.00 O ATOM 326 CB THR A 21 9.462 -3.396 -3.420 1.00 1.00 C ATOM 327 OG1 THR A 21 8.112 -3.330 -3.838 1.00 1.00 O ATOM 328 CG2 THR A 21 9.693 -4.775 -2.795 1.00 1.00 C ATOM 0 H THR A 21 7.917 -2.084 -1.612 1.00 1.00 H new ATOM 0 HA THR A 21 10.820 -2.489 -2.033 1.00 1.00 H new ATOM 0 HB THR A 21 10.109 -3.250 -4.285 1.00 1.00 H new ATOM 0 HG1 THR A 21 7.529 -3.637 -3.112 1.00 1.00 H new ATOM 0 HG21 THR A 21 9.430 -5.550 -3.515 1.00 1.00 H new ATOM 0 HG22 THR A 21 10.742 -4.878 -2.518 1.00 1.00 H new ATOM 0 HG23 THR A 21 9.071 -4.880 -1.906 1.00 1.00 H new ATOM 336 N TYR A 22 9.354 0.161 -2.502 1.00 1.00 N ATOM 337 CA TYR A 22 9.500 1.523 -3.004 1.00 1.00 C ATOM 338 C TYR A 22 10.770 2.156 -2.425 1.00 1.00 C ATOM 339 O TYR A 22 11.168 1.829 -1.307 1.00 1.00 O ATOM 340 CB TYR A 22 8.268 2.373 -2.635 1.00 1.00 C ATOM 341 CG TYR A 22 7.120 2.426 -3.632 1.00 1.00 C ATOM 342 CD1 TYR A 22 6.988 1.486 -4.675 1.00 1.00 C ATOM 343 CD2 TYR A 22 6.237 3.522 -3.575 1.00 1.00 C ATOM 344 CE1 TYR A 22 6.069 1.715 -5.715 1.00 1.00 C ATOM 345 CE2 TYR A 22 5.294 3.729 -4.597 1.00 1.00 C ATOM 346 CZ TYR A 22 5.235 2.844 -5.684 1.00 1.00 C ATOM 347 OH TYR A 22 4.348 3.067 -6.701 1.00 1.00 O ATOM 0 H TYR A 22 8.774 0.089 -1.666 1.00 1.00 H new ATOM 0 HA TYR A 22 9.580 1.488 -4.091 1.00 1.00 H new ATOM 0 HB2 TYR A 22 7.874 2.000 -1.690 1.00 1.00 H new ATOM 0 HB3 TYR A 22 8.606 3.394 -2.458 1.00 1.00 H new ATOM 0 HD1 TYR A 22 7.592 0.591 -4.675 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.285 4.207 -2.742 1.00 1.00 H new ATOM 0 HE1 TYR A 22 6.005 1.020 -6.540 1.00 1.00 H new ATOM 0 HE2 TYR A 22 4.616 4.568 -4.545 1.00 1.00 H new ATOM 0 HH TYR A 22 3.847 3.891 -6.524 1.00 1.00 H new ATOM 357 N PRO A 23 11.405 3.086 -3.158 1.00 1.00 N ATOM 358 CA PRO A 23 12.511 3.870 -2.636 1.00 1.00 C ATOM 359 C PRO A 23 12.011 4.779 -1.508 1.00 1.00 C ATOM 360 O PRO A 23 10.873 5.249 -1.537 1.00 1.00 O ATOM 361 CB PRO A 23 13.041 4.673 -3.828 1.00 1.00 C ATOM 362 CG PRO A 23 11.811 4.824 -4.725 1.00 1.00 C ATOM 363 CD PRO A 23 11.044 3.523 -4.498 1.00 1.00 C ATOM 0 HA PRO A 23 13.302 3.254 -2.208 1.00 1.00 H new ATOM 0 HB2 PRO A 23 13.434 5.641 -3.518 1.00 1.00 H new ATOM 0 HB3 PRO A 23 13.849 4.149 -4.338 1.00 1.00 H new ATOM 0 HG2 PRO A 23 11.216 5.694 -4.448 1.00 1.00 H new ATOM 0 HG3 PRO A 23 12.090 4.948 -5.771 1.00 1.00 H new ATOM 0 HD2 PRO A 23 9.969 3.682 -4.582 1.00 1.00 H new ATOM 0 HD3 PRO A 23 11.315 2.773 -5.241 1.00 1.00 H new ATOM 371 N ARG A 24 12.862 5.036 -0.510 1.00 1.00 N ATOM 372 CA ARG A 24 12.493 5.783 0.687 1.00 1.00 C ATOM 373 C ARG A 24 12.470 7.290 0.395 1.00 1.00 C ATOM 374 O ARG A 24 13.232 8.060 0.973 1.00 1.00 O ATOM 375 CB ARG A 24 13.457 5.403 1.825 1.00 1.00 C ATOM 376 CG ARG A 24 12.973 5.828 3.221 1.00 1.00 C ATOM 377 CD ARG A 24 11.824 4.947 3.731 1.00 1.00 C ATOM 378 NE ARG A 24 11.444 5.317 5.104 1.00 1.00 N ATOM 379 CZ ARG A 24 10.537 4.663 5.849 1.00 1.00 C ATOM 380 NH1 ARG A 24 9.904 3.598 5.343 1.00 1.00 N ATOM 381 NH2 ARG A 24 10.269 5.075 7.093 1.00 1.00 N ATOM 0 H ARG A 24 13.834 4.727 -0.514 1.00 1.00 H new ATOM 0 HA ARG A 24 11.483 5.523 1.004 1.00 1.00 H new ATOM 0 HB2 ARG A 24 13.606 4.323 1.816 1.00 1.00 H new ATOM 0 HB3 ARG A 24 14.428 5.860 1.633 1.00 1.00 H new ATOM 0 HG2 ARG A 24 13.806 5.778 3.923 1.00 1.00 H new ATOM 0 HG3 ARG A 24 12.645 6.867 3.189 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.962 5.049 3.071 1.00 1.00 H new ATOM 0 HD3 ARG A 24 12.124 3.900 3.703 1.00 1.00 H new ATOM 0 HE ARG A 24 11.902 6.128 5.520 1.00 1.00 H new ATOM 0 HH11 ARG A 24 10.111 3.285 4.394 1.00 1.00 H new ATOM 0 HH12 ARG A 24 9.215 3.099 5.906 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.753 5.886 7.477 1.00 1.00 H new ATOM 0 HH22 ARG A 24 9.580 4.578 7.658 1.00 1.00 H new ATOM 395 N THR A 25 11.583 7.714 -0.504 1.00 1.00 N ATOM 396 CA THR A 25 11.426 9.103 -0.907 1.00 1.00 C ATOM 397 C THR A 25 10.841 9.928 0.235 1.00 1.00 C ATOM 398 O THR A 25 11.343 10.999 0.576 1.00 1.00 O ATOM 399 CB THR A 25 10.484 9.136 -2.117 1.00 1.00 C ATOM 400 OG1 THR A 25 9.341 8.340 -1.833 1.00 1.00 O ATOM 401 CG2 THR A 25 11.199 8.586 -3.355 1.00 1.00 C ATOM 0 H THR A 25 10.940 7.083 -0.982 1.00 1.00 H new ATOM 0 HA THR A 25 12.395 9.530 -1.165 1.00 1.00 H new ATOM 0 HB THR A 25 10.181 10.164 -2.314 1.00 1.00 H new ATOM 0 HG1 THR A 25 8.628 8.552 -2.471 1.00 1.00 H new ATOM 0 HG21 THR A 25 10.522 8.614 -4.209 1.00 1.00 H new ATOM 0 HG22 THR A 25 12.077 9.195 -3.569 1.00 1.00 H new ATOM 0 HG23 THR A 25 11.508 7.557 -3.170 1.00 1.00 H new ATOM 409 N ASN A 26 9.737 9.427 0.790 1.00 1.00 N ATOM 410 CA ASN A 26 8.856 10.147 1.699 1.00 1.00 C ATOM 411 C ASN A 26 9.535 10.341 3.057 1.00 1.00 C ATOM 412 O ASN A 26 9.226 9.656 4.029 1.00 1.00 O ATOM 413 CB ASN A 26 7.512 9.410 1.812 1.00 1.00 C ATOM 414 CG ASN A 26 6.582 9.680 0.628 1.00 1.00 C ATOM 415 OD1 ASN A 26 5.480 10.183 0.813 1.00 1.00 O ATOM 416 ND2 ASN A 26 6.991 9.364 -0.601 1.00 1.00 N ATOM 0 H ASN A 26 9.424 8.473 0.610 1.00 1.00 H new ATOM 0 HA ASN A 26 8.652 11.142 1.304 1.00 1.00 H new ATOM 0 HB2 ASN A 26 7.696 8.338 1.885 1.00 1.00 H new ATOM 0 HB3 ASN A 26 7.015 9.712 2.734 1.00 1.00 H new ATOM 0 HD21 ASN A 26 6.384 9.540 -1.402 1.00 1.00 H new ATOM 0 HD22 ASN A 26 7.911 8.946 -0.741 1.00 1.00 H new ATOM 423 N THR A 27 10.470 11.288 3.104 1.00 1.00 N ATOM 424 CA THR A 27 11.316 11.600 4.244 1.00 1.00 C ATOM 425 C THR A 27 11.067 13.050 4.666 1.00 1.00 C ATOM 426 O THR A 27 11.973 13.880 4.657 1.00 1.00 O ATOM 427 CB THR A 27 12.778 11.323 3.852 1.00 1.00 C ATOM 428 OG1 THR A 27 13.073 11.857 2.574 1.00 1.00 O ATOM 429 CG2 THR A 27 13.039 9.814 3.814 1.00 1.00 C ATOM 0 H THR A 27 10.665 11.888 2.302 1.00 1.00 H new ATOM 0 HA THR A 27 11.084 10.975 5.107 1.00 1.00 H new ATOM 0 HB THR A 27 13.413 11.799 4.599 1.00 1.00 H new ATOM 0 HG1 THR A 27 12.525 11.408 1.897 1.00 1.00 H new ATOM 0 HG21 THR A 27 14.077 9.631 3.535 1.00 1.00 H new ATOM 0 HG22 THR A 27 12.847 9.387 4.798 1.00 1.00 H new ATOM 0 HG23 THR A 27 12.379 9.349 3.081 1.00 1.00 H new ATOM 437 N GLY A 28 9.821 13.349 5.052 1.00 1.00 N ATOM 438 CA GLY A 28 9.363 14.696 5.387 1.00 1.00 C ATOM 439 C GLY A 28 10.309 15.437 6.337 1.00 1.00 C ATOM 440 O GLY A 28 10.583 16.617 6.141 1.00 1.00 O ATOM 0 H GLY A 28 9.090 12.644 5.141 1.00 1.00 H new ATOM 0 HA2 GLY A 28 9.254 15.274 4.469 1.00 1.00 H new ATOM 0 HA3 GLY A 28 8.375 14.634 5.844 1.00 1.00 H new ATOM 444 N SER A 29 10.807 14.742 7.366 1.00 1.00 N ATOM 445 CA SER A 29 11.805 15.267 8.294 1.00 1.00 C ATOM 446 C SER A 29 11.367 16.585 8.941 1.00 1.00 C ATOM 447 O SER A 29 12.142 17.537 9.013 1.00 1.00 O ATOM 448 CB SER A 29 13.160 15.404 7.588 1.00 1.00 C ATOM 449 OG SER A 29 13.493 14.189 6.943 1.00 1.00 O ATOM 0 H SER A 29 10.522 13.786 7.577 1.00 1.00 H new ATOM 0 HA SER A 29 11.909 14.552 9.110 1.00 1.00 H new ATOM 0 HB2 SER A 29 13.120 16.213 6.859 1.00 1.00 H new ATOM 0 HB3 SER A 29 13.932 15.665 8.312 1.00 1.00 H new ATOM 0 HG SER A 29 12.937 14.080 6.144 1.00 1.00 H new ATOM 455 N GLY A 30 10.127 16.628 9.435 1.00 1.00 N ATOM 456 CA GLY A 30 9.646 17.750 10.226 1.00 1.00 C ATOM 457 C GLY A 30 10.384 17.822 11.565 1.00 1.00 C ATOM 458 O GLY A 30 11.095 16.892 11.941 1.00 1.00 O ATOM 0 H GLY A 30 9.437 15.889 9.296 1.00 1.00 H new ATOM 0 HA2 GLY A 30 9.791 18.679 9.675 1.00 1.00 H new ATOM 0 HA3 GLY A 30 8.575 17.646 10.400 1.00 1.00 H new ATOM 462 N THR A 31 10.207 18.926 12.290 1.00 1.00 N ATOM 463 CA THR A 31 10.863 19.223 13.551 1.00 1.00 C ATOM 464 C THR A 31 9.936 18.885 14.732 1.00 1.00 C ATOM 465 O THR A 31 9.177 19.749 15.168 1.00 1.00 O ATOM 466 CB THR A 31 11.208 20.722 13.514 1.00 1.00 C ATOM 467 OG1 THR A 31 10.187 21.425 12.821 1.00 1.00 O ATOM 468 CG2 THR A 31 12.521 20.952 12.759 1.00 1.00 C ATOM 0 H THR A 31 9.572 19.668 11.996 1.00 1.00 H new ATOM 0 HA THR A 31 11.764 18.625 13.687 1.00 1.00 H new ATOM 0 HB THR A 31 11.300 21.075 14.541 1.00 1.00 H new ATOM 0 HG1 THR A 31 10.405 22.380 12.798 1.00 1.00 H new ATOM 0 HG21 THR A 31 12.749 22.018 12.743 1.00 1.00 H new ATOM 0 HG22 THR A 31 13.327 20.416 13.259 1.00 1.00 H new ATOM 0 HG23 THR A 31 12.422 20.587 11.737 1.00 1.00 H new ATOM 476 N PRO A 32 9.962 17.659 15.289 1.00 1.00 N ATOM 477 CA PRO A 32 9.173 17.347 16.473 1.00 1.00 C ATOM 478 C PRO A 32 9.645 18.186 17.662 1.00 1.00 C ATOM 479 O PRO A 32 10.839 18.444 17.815 1.00 1.00 O ATOM 480 CB PRO A 32 9.365 15.846 16.714 1.00 1.00 C ATOM 481 CG PRO A 32 10.742 15.573 16.112 1.00 1.00 C ATOM 482 CD PRO A 32 10.765 16.509 14.904 1.00 1.00 C ATOM 0 HA PRO A 32 8.117 17.582 16.341 1.00 1.00 H new ATOM 0 HB2 PRO A 32 9.333 15.601 17.776 1.00 1.00 H new ATOM 0 HB3 PRO A 32 8.588 15.257 16.227 1.00 1.00 H new ATOM 0 HG2 PRO A 32 11.544 15.798 16.815 1.00 1.00 H new ATOM 0 HG3 PRO A 32 10.858 14.529 15.819 1.00 1.00 H new ATOM 0 HD2 PRO A 32 11.784 16.807 14.657 1.00 1.00 H new ATOM 0 HD3 PRO A 32 10.353 16.020 14.021 1.00 1.00 H new HETATM 490 N NH2 A 33 8.715 18.610 18.525 1.00 1.00 N TER 493 NH2 A 33