USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 196 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 15 CYS SG : rot 180:sc= -1.18 USER MOD Set 1.2: A 18 CYS SG : rot -130:sc= -0.873 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.65 K(o=-3.7,f=-6.3) USER MOD Set 2.1: A 16 HIS :FLIP no HD1:sc= -0.195 F(o=-0.83,f=-0.2) USER MOD Set 2.2: A 32 GLN : amide:sc= 0 X(o=-0.2,f=-0.2) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.576 F(o=-1.2,f=-0.58) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.107 (180deg=-0.524) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -113:sc= -0.858 (180deg=-2.78!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.56 K(o=-1.6,f=-2.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -75:sc= 0.0698 USER MOD Single : A 35 HIS : no HD1:sc= -2.5 K(o=-2.5,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 10.909 -1.428 -2.029 1.00 0.00 N ATOM 103 CA ASN A 11 10.029 -0.896 -0.995 1.00 0.00 C ATOM 104 C ASN A 11 10.038 -1.791 0.241 1.00 0.00 C ATOM 105 O ASN A 11 9.294 -2.767 0.336 1.00 0.00 O ATOM 106 CB ASN A 11 8.602 -0.761 -1.530 1.00 0.00 C ATOM 107 CG ASN A 11 8.545 0.009 -2.836 1.00 0.00 C ATOM 108 OD1 ASN A 11 7.979 1.210 -2.790 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 9.005 -0.470 -3.872 1.00 0.00 N flip ATOM 0 HA ASN A 11 10.398 0.089 -0.711 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.177 -1.754 -1.678 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.984 -0.257 -0.787 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.431 -1.397 -3.860 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.960 0.060 -4.743 1.00 0.00 H new ATOM 116 N PRO A 12 10.900 -1.451 1.211 1.00 0.00 N ATOM 117 CA PRO A 12 11.026 -2.210 2.459 1.00 0.00 C ATOM 118 C PRO A 12 9.803 -2.057 3.357 1.00 0.00 C ATOM 119 O PRO A 12 9.708 -2.694 4.406 1.00 0.00 O ATOM 120 CB PRO A 12 12.259 -1.595 3.125 1.00 0.00 C ATOM 121 CG PRO A 12 12.339 -0.214 2.572 1.00 0.00 C ATOM 122 CD PRO A 12 11.817 -0.300 1.165 1.00 0.00 C ATOM 0 HA PRO A 12 11.112 -3.281 2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.158 -1.582 4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.159 -2.166 2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.745 0.479 3.167 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.365 0.153 2.586 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.300 0.614 0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.622 -0.456 0.447 1.00 0.00 H new ATOM 130 N TYR A 13 8.870 -1.209 2.938 1.00 0.00 N ATOM 131 CA TYR A 13 7.654 -0.971 3.706 1.00 0.00 C ATOM 132 C TYR A 13 6.414 -1.275 2.870 1.00 0.00 C ATOM 133 O TYR A 13 6.070 -0.525 1.957 1.00 0.00 O ATOM 134 CB TYR A 13 7.610 0.477 4.196 1.00 0.00 C ATOM 135 CG TYR A 13 8.875 0.917 4.898 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.074 0.647 6.246 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.871 1.603 4.213 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.228 1.048 6.892 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.028 2.006 4.850 1.00 0.00 C ATOM 140 CZ TYR A 13 11.202 1.726 6.189 1.00 0.00 C ATOM 141 OH TYR A 13 12.353 2.127 6.828 1.00 0.00 O ATOM 0 H TYR A 13 8.933 -0.675 2.071 1.00 0.00 H new ATOM 0 HA TYR A 13 7.662 -1.639 4.568 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.429 1.134 3.346 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.767 0.596 4.876 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.314 0.115 6.799 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.738 1.825 3.164 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.366 0.832 7.941 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.792 2.538 4.303 1.00 0.00 H new ATOM 0 HH TYR A 13 12.936 2.590 6.191 1.00 0.00 H new ATOM 151 N GLU A 14 5.747 -2.379 3.191 1.00 0.00 N ATOM 152 CA GLU A 14 4.546 -2.782 2.470 1.00 0.00 C ATOM 153 C GLU A 14 3.348 -2.864 3.412 1.00 0.00 C ATOM 154 O GLU A 14 3.479 -3.269 4.568 1.00 0.00 O ATOM 155 CB GLU A 14 4.764 -4.133 1.786 1.00 0.00 C ATOM 156 CG GLU A 14 5.302 -4.019 0.370 1.00 0.00 C ATOM 157 CD GLU A 14 6.144 -5.213 -0.033 1.00 0.00 C ATOM 158 OE1 GLU A 14 5.771 -6.351 0.323 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.178 -5.011 -0.704 1.00 0.00 O ATOM 0 H GLU A 14 6.018 -3.010 3.945 1.00 0.00 H new ATOM 0 HA GLU A 14 4.339 -2.028 1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.458 -4.725 2.383 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.819 -4.676 1.764 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.468 -3.917 -0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.901 -3.112 0.285 1.00 0.00 H new ATOM 166 N CYS A 15 2.180 -2.476 2.910 1.00 0.00 N ATOM 167 CA CYS A 15 0.958 -2.504 3.705 1.00 0.00 C ATOM 168 C CYS A 15 0.490 -3.938 3.933 1.00 0.00 C ATOM 169 O CYS A 15 0.290 -4.696 2.984 1.00 0.00 O ATOM 170 CB CYS A 15 -0.144 -1.700 3.012 1.00 0.00 C ATOM 171 SG CYS A 15 -1.682 -1.562 3.977 1.00 0.00 S ATOM 0 H CYS A 15 2.054 -2.138 1.956 1.00 0.00 H new ATOM 0 HA CYS A 15 1.174 -2.053 4.674 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.230 -0.699 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.370 -2.166 2.053 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.550 -0.860 3.311 1.00 0.00 H new ATOM 176 N HIS A 16 0.318 -4.304 5.200 1.00 0.00 N ATOM 177 CA HIS A 16 -0.127 -5.647 5.554 1.00 0.00 C ATOM 178 C HIS A 16 -1.650 -5.739 5.525 1.00 0.00 C ATOM 179 O HIS A 16 -2.243 -6.565 6.219 1.00 0.00 O ATOM 180 CB HIS A 16 0.393 -6.031 6.939 1.00 0.00 C ATOM 181 CG HIS A 16 -0.020 -5.078 8.019 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.248 -4.709 8.452 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.884 -4.380 8.792 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.066 -3.804 9.469 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.229 -3.624 9.655 1.00 0.00 N flip ATOM 0 H HIS A 16 0.480 -3.689 5.998 1.00 0.00 H new ATOM 0 HA HIS A 16 0.276 -6.343 4.818 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.033 -7.029 7.189 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.481 -6.083 6.908 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.959 -4.442 8.705 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.854 -3.319 10.026 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.652 -3.006 10.348 1.00 0.00 H new ATOM 193 N GLU A 17 -2.275 -4.887 4.720 1.00 0.00 N ATOM 194 CA GLU A 17 -3.728 -4.872 4.603 1.00 0.00 C ATOM 195 C GLU A 17 -4.161 -5.108 3.159 1.00 0.00 C ATOM 196 O GLU A 17 -5.027 -5.940 2.886 1.00 0.00 O ATOM 197 CB GLU A 17 -4.289 -3.540 5.104 1.00 0.00 C ATOM 198 CG GLU A 17 -3.874 -3.200 6.526 1.00 0.00 C ATOM 199 CD GLU A 17 -4.724 -2.103 7.136 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.813 -2.417 7.659 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.299 -0.929 7.090 1.00 0.00 O ATOM 0 H GLU A 17 -1.798 -4.198 4.139 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.124 -5.679 5.219 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.959 -2.743 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.377 -3.570 5.050 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.944 -4.095 7.145 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.829 -2.890 6.531 1.00 0.00 H new ATOM 208 N CYS A 18 -3.552 -4.369 2.237 1.00 0.00 N ATOM 209 CA CYS A 18 -3.873 -4.495 0.821 1.00 0.00 C ATOM 210 C CYS A 18 -2.707 -5.109 0.051 1.00 0.00 C ATOM 211 O CYS A 18 -2.893 -6.016 -0.759 1.00 0.00 O ATOM 212 CB CYS A 18 -4.223 -3.127 0.232 1.00 0.00 C ATOM 213 SG CYS A 18 -2.848 -1.933 0.257 1.00 0.00 S ATOM 0 H CYS A 18 -2.833 -3.676 2.446 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.735 -5.155 0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.555 -3.261 -0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.063 -2.709 0.786 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.257 -0.811 0.770 1.00 0.00 H new ATOM 218 N GLY A 19 -1.504 -4.607 0.311 1.00 0.00 N ATOM 219 CA GLY A 19 -0.325 -5.118 -0.364 1.00 0.00 C ATOM 220 C GLY A 19 0.462 -4.027 -1.062 1.00 0.00 C ATOM 221 O GLY A 19 1.204 -4.293 -2.007 1.00 0.00 O ATOM 0 H GLY A 19 -1.325 -3.856 0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.317 -5.618 0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.625 -5.869 -1.095 1.00 0.00 H new ATOM 225 N LYS A 20 0.299 -2.793 -0.597 1.00 0.00 N ATOM 226 CA LYS A 20 0.999 -1.655 -1.182 1.00 0.00 C ATOM 227 C LYS A 20 2.465 -1.643 -0.760 1.00 0.00 C ATOM 228 O LYS A 20 2.890 -2.453 0.063 1.00 0.00 O ATOM 229 CB LYS A 20 0.326 -0.346 -0.764 1.00 0.00 C ATOM 230 CG LYS A 20 0.446 0.757 -1.801 1.00 0.00 C ATOM 231 CD LYS A 20 -0.765 1.675 -1.782 1.00 0.00 C ATOM 232 CE LYS A 20 -1.061 2.236 -3.164 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.462 1.168 -4.122 1.00 0.00 N ATOM 0 H LYS A 20 -0.312 -2.555 0.184 1.00 0.00 H new ATOM 0 HA LYS A 20 0.952 -1.750 -2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.729 -0.536 -0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.767 -0.003 0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.348 1.339 -1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.554 0.316 -2.792 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.633 1.126 -1.417 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.591 2.495 -1.085 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.857 2.977 -3.092 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.179 2.752 -3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.043 1.581 -4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.611 0.735 -4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.012 0.441 -3.621 1.00 0.00 H new ATOM 247 N ALA A 21 3.232 -0.719 -1.329 1.00 0.00 N ATOM 248 CA ALA A 21 4.649 -0.600 -1.009 1.00 0.00 C ATOM 249 C ALA A 21 5.079 0.863 -0.956 1.00 0.00 C ATOM 250 O ALA A 21 4.561 1.699 -1.696 1.00 0.00 O ATOM 251 CB ALA A 21 5.486 -1.361 -2.026 1.00 0.00 C ATOM 0 H ALA A 21 2.896 -0.042 -2.014 1.00 0.00 H new ATOM 0 HA ALA A 21 4.811 -1.036 -0.023 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.542 -1.263 -1.774 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.206 -2.414 -2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.311 -0.952 -3.021 1.00 0.00 H new ATOM 257 N PHE A 22 6.028 1.164 -0.076 1.00 0.00 N ATOM 258 CA PHE A 22 6.526 2.526 0.074 1.00 0.00 C ATOM 259 C PHE A 22 8.027 2.530 0.345 1.00 0.00 C ATOM 260 O PHE A 22 8.570 1.577 0.905 1.00 0.00 O ATOM 261 CB PHE A 22 5.789 3.239 1.211 1.00 0.00 C ATOM 262 CG PHE A 22 4.295 3.103 1.135 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.679 1.902 1.448 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.507 4.176 0.751 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.305 1.774 1.379 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.132 4.054 0.680 1.00 0.00 C ATOM 267 CZ PHE A 22 1.530 2.851 0.996 1.00 0.00 C ATOM 0 H PHE A 22 6.467 0.483 0.544 1.00 0.00 H new ATOM 0 HA PHE A 22 6.342 3.058 -0.859 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.134 2.839 2.164 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.051 4.297 1.196 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.280 1.056 1.749 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.973 5.119 0.504 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.837 0.832 1.624 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.529 4.898 0.378 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.456 2.753 0.944 1.00 0.00 H new ATOM 277 N SER A 23 8.693 3.608 -0.057 1.00 0.00 N ATOM 278 CA SER A 23 10.132 3.734 0.139 1.00 0.00 C ATOM 279 C SER A 23 10.469 3.888 1.619 1.00 0.00 C ATOM 280 O SER A 23 11.342 3.197 2.143 1.00 0.00 O ATOM 281 CB SER A 23 10.671 4.932 -0.646 1.00 0.00 C ATOM 282 OG SER A 23 12.012 4.716 -1.050 1.00 0.00 O ATOM 0 H SER A 23 8.259 4.406 -0.520 1.00 0.00 H new ATOM 0 HA SER A 23 10.605 2.824 -0.229 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.047 5.106 -1.523 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.614 5.830 -0.030 1.00 0.00 H new ATOM 0 HG SER A 23 12.332 5.495 -1.551 1.00 0.00 H new ATOM 288 N ARG A 24 9.769 4.800 2.286 1.00 0.00 N ATOM 289 CA ARG A 24 9.993 5.046 3.706 1.00 0.00 C ATOM 290 C ARG A 24 8.854 4.472 4.544 1.00 0.00 C ATOM 291 O ARG A 24 7.802 4.110 4.017 1.00 0.00 O ATOM 292 CB ARG A 24 10.128 6.547 3.969 1.00 0.00 C ATOM 293 CG ARG A 24 10.865 7.295 2.870 1.00 0.00 C ATOM 294 CD ARG A 24 11.620 8.494 3.422 1.00 0.00 C ATOM 295 NE ARG A 24 12.797 8.095 4.188 1.00 0.00 N ATOM 296 CZ ARG A 24 13.882 7.557 3.642 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.939 7.357 2.333 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.913 7.220 4.406 1.00 0.00 N ATOM 0 H ARG A 24 9.043 5.380 1.866 1.00 0.00 H new ATOM 0 HA ARG A 24 10.919 4.548 3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.133 6.978 4.086 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.653 6.696 4.913 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.563 6.621 2.375 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.153 7.628 2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.925 9.140 2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.955 9.079 4.057 1.00 0.00 H new ATOM 0 HE ARG A 24 12.786 8.237 5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.149 7.616 1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.773 6.944 1.916 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.873 7.374 5.414 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.746 6.807 3.986 1.00 0.00 H new ATOM 312 N LYS A 25 9.072 4.391 5.852 1.00 0.00 N ATOM 313 CA LYS A 25 8.065 3.862 6.764 1.00 0.00 C ATOM 314 C LYS A 25 6.835 4.764 6.799 1.00 0.00 C ATOM 315 O LYS A 25 5.709 4.301 6.615 1.00 0.00 O ATOM 316 CB LYS A 25 8.647 3.721 8.173 1.00 0.00 C ATOM 317 CG LYS A 25 7.643 3.228 9.199 1.00 0.00 C ATOM 318 CD LYS A 25 7.487 1.717 9.147 1.00 0.00 C ATOM 319 CE LYS A 25 6.386 1.303 8.183 1.00 0.00 C ATOM 320 NZ LYS A 25 5.885 -0.070 8.470 1.00 0.00 N ATOM 0 H LYS A 25 9.938 4.685 6.304 1.00 0.00 H new ATOM 0 HA LYS A 25 7.763 2.879 6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.490 3.031 8.141 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.037 4.687 8.494 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.964 3.527 10.197 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.677 3.701 9.020 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.430 1.263 8.841 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.260 1.339 10.144 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.561 2.012 8.248 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.763 1.346 7.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.140 -0.704 7.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.314 -0.419 9.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.850 -0.047 8.574 1.00 0.00 H new ATOM 334 N TYR A 26 7.058 6.052 7.035 1.00 0.00 N ATOM 335 CA TYR A 26 5.967 7.017 7.095 1.00 0.00 C ATOM 336 C TYR A 26 5.117 6.958 5.829 1.00 0.00 C ATOM 337 O TYR A 26 3.890 7.022 5.890 1.00 0.00 O ATOM 338 CB TYR A 26 6.520 8.431 7.286 1.00 0.00 C ATOM 339 CG TYR A 26 6.755 9.170 5.988 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.944 9.017 5.285 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.789 10.021 5.465 1.00 0.00 C ATOM 342 CE1 TYR A 26 8.164 9.691 4.099 1.00 0.00 C ATOM 343 CE2 TYR A 26 6.000 10.697 4.279 1.00 0.00 C ATOM 344 CZ TYR A 26 7.189 10.529 3.600 1.00 0.00 C ATOM 345 OH TYR A 26 7.403 11.202 2.419 1.00 0.00 O ATOM 0 H TYR A 26 7.984 6.452 7.188 1.00 0.00 H new ATOM 0 HA TYR A 26 5.336 6.762 7.946 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.825 9.004 7.900 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.459 8.374 7.837 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.709 8.360 5.672 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.858 10.156 5.995 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.094 9.562 3.566 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.238 11.354 3.885 1.00 0.00 H new ATOM 0 HH TYR A 26 6.618 11.749 2.207 1.00 0.00 H new ATOM 355 N GLN A 27 5.780 6.835 4.684 1.00 0.00 N ATOM 356 CA GLN A 27 5.087 6.767 3.404 1.00 0.00 C ATOM 357 C GLN A 27 4.010 5.687 3.424 1.00 0.00 C ATOM 358 O GLN A 27 3.025 5.763 2.688 1.00 0.00 O ATOM 359 CB GLN A 27 6.081 6.491 2.275 1.00 0.00 C ATOM 360 CG GLN A 27 7.016 7.655 1.989 1.00 0.00 C ATOM 361 CD GLN A 27 7.704 7.534 0.644 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.310 6.726 -0.198 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.739 8.339 0.433 1.00 0.00 N ATOM 0 H GLN A 27 6.796 6.780 4.617 1.00 0.00 H new ATOM 0 HA GLN A 27 4.607 7.730 3.229 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.675 5.614 2.531 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.529 6.248 1.367 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.451 8.586 2.021 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.770 7.712 2.774 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.032 8.994 1.158 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.241 8.303 -0.454 1.00 0.00 H new ATOM 372 N LEU A 28 4.203 4.683 4.271 1.00 0.00 N ATOM 373 CA LEU A 28 3.249 3.586 4.388 1.00 0.00 C ATOM 374 C LEU A 28 2.150 3.925 5.390 1.00 0.00 C ATOM 375 O LEU A 28 0.970 3.677 5.139 1.00 0.00 O ATOM 376 CB LEU A 28 3.965 2.303 4.814 1.00 0.00 C ATOM 377 CG LEU A 28 3.097 1.244 5.496 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.857 0.955 4.665 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.895 -0.030 5.728 1.00 0.00 C ATOM 0 H LEU A 28 5.012 4.606 4.887 1.00 0.00 H new ATOM 0 HA LEU A 28 2.790 3.431 3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.422 1.856 3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.776 2.571 5.492 1.00 0.00 H new ATOM 0 HG LEU A 28 2.778 1.631 6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.252 0.199 5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.275 1.869 4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.155 0.589 3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.262 -0.772 6.214 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.243 -0.420 4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.752 0.189 6.365 1.00 0.00 H new ATOM 391 N ILE A 29 2.545 4.495 6.524 1.00 0.00 N ATOM 392 CA ILE A 29 1.593 4.871 7.561 1.00 0.00 C ATOM 393 C ILE A 29 0.484 5.753 6.997 1.00 0.00 C ATOM 394 O ILE A 29 -0.700 5.494 7.212 1.00 0.00 O ATOM 395 CB ILE A 29 2.286 5.614 8.718 1.00 0.00 C ATOM 396 CG1 ILE A 29 2.983 4.619 9.648 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.276 6.451 9.490 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.255 4.041 9.069 1.00 0.00 C ATOM 0 H ILE A 29 3.518 4.706 6.747 1.00 0.00 H new ATOM 0 HA ILE A 29 1.159 3.946 7.941 1.00 0.00 H new ATOM 0 HB ILE A 29 3.040 6.282 8.301 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.215 5.116 10.590 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.295 3.805 9.878 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.781 6.970 10.305 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.821 7.181 8.821 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.502 5.802 9.898 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.695 3.344 9.782 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.027 3.516 8.142 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.961 4.846 8.865 1.00 0.00 H new ATOM 410 N SER A 30 0.877 6.796 6.272 1.00 0.00 N ATOM 411 CA SER A 30 -0.084 7.718 5.677 1.00 0.00 C ATOM 412 C SER A 30 -1.137 6.962 4.873 1.00 0.00 C ATOM 413 O SER A 30 -2.295 7.376 4.801 1.00 0.00 O ATOM 414 CB SER A 30 0.635 8.725 4.777 1.00 0.00 C ATOM 415 OG SER A 30 -0.266 9.702 4.285 1.00 0.00 O ATOM 0 H SER A 30 1.853 7.023 6.083 1.00 0.00 H new ATOM 0 HA SER A 30 -0.584 8.254 6.484 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.434 9.211 5.336 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.102 8.203 3.942 1.00 0.00 H new ATOM 0 HG SER A 30 0.218 10.335 3.714 1.00 0.00 H new ATOM 421 N HIS A 31 -0.727 5.850 4.271 1.00 0.00 N ATOM 422 CA HIS A 31 -1.635 5.034 3.472 1.00 0.00 C ATOM 423 C HIS A 31 -2.597 4.258 4.366 1.00 0.00 C ATOM 424 O HIS A 31 -3.811 4.299 4.169 1.00 0.00 O ATOM 425 CB HIS A 31 -0.844 4.066 2.592 1.00 0.00 C ATOM 426 CG HIS A 31 -1.694 3.018 1.941 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.372 3.227 0.758 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.971 1.747 2.312 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.031 2.130 0.432 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.805 1.217 1.358 1.00 0.00 N ATOM 0 H HIS A 31 0.227 5.493 4.321 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.217 5.700 2.834 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.324 4.632 1.819 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.080 3.578 3.198 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.365 4.093 0.219 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.605 1.243 3.194 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.650 2.002 -0.444 1.00 0.00 H new ATOM 438 N GLN A 32 -2.046 3.551 5.347 1.00 0.00 N ATOM 439 CA GLN A 32 -2.855 2.764 6.270 1.00 0.00 C ATOM 440 C GLN A 32 -4.054 3.568 6.763 1.00 0.00 C ATOM 441 O GLN A 32 -5.095 3.004 7.102 1.00 0.00 O ATOM 442 CB GLN A 32 -2.010 2.305 7.459 1.00 0.00 C ATOM 443 CG GLN A 32 -0.774 1.516 7.058 1.00 0.00 C ATOM 444 CD GLN A 32 -0.209 0.696 8.201 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.145 1.234 9.251 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.123 -0.614 8.004 1.00 0.00 N ATOM 0 H GLN A 32 -1.042 3.507 5.523 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.222 1.888 5.736 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.703 3.178 8.034 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.626 1.691 8.116 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.024 0.853 6.229 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.010 2.204 6.697 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.428 -1.018 7.118 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.248 -1.217 8.738 1.00 0.00 H new ATOM 455 N ARG A 33 -3.901 4.887 6.800 1.00 0.00 N ATOM 456 CA ARG A 33 -4.971 5.768 7.253 1.00 0.00 C ATOM 457 C ARG A 33 -6.296 5.397 6.595 1.00 0.00 C ATOM 458 O ARG A 33 -7.356 5.480 7.217 1.00 0.00 O ATOM 459 CB ARG A 33 -4.625 7.226 6.943 1.00 0.00 C ATOM 460 CG ARG A 33 -3.296 7.675 7.527 1.00 0.00 C ATOM 461 CD ARG A 33 -3.393 7.900 9.027 1.00 0.00 C ATOM 462 NE ARG A 33 -2.229 8.608 9.552 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.223 9.257 10.711 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.315 9.285 11.463 1.00 0.00 N ATOM 465 NH2 ARG A 33 -1.124 9.878 11.120 1.00 0.00 N ATOM 0 H ARG A 33 -3.047 5.370 6.522 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.075 5.648 8.331 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.602 7.363 5.862 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.417 7.868 7.329 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.534 6.924 7.319 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.976 8.596 7.040 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.295 8.470 9.250 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.490 6.939 9.532 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.373 8.604 8.998 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.161 8.808 11.152 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.309 9.784 12.353 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.282 9.857 10.544 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.121 10.376 12.010 1.00 0.00 H new ATOM 479 N THR A 34 -6.230 4.988 5.332 1.00 0.00 N ATOM 480 CA THR A 34 -7.424 4.606 4.589 1.00 0.00 C ATOM 481 C THR A 34 -8.097 3.390 5.217 1.00 0.00 C ATOM 482 O THR A 34 -9.324 3.321 5.300 1.00 0.00 O ATOM 483 CB THR A 34 -7.093 4.292 3.118 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.420 3.032 3.024 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.222 5.384 2.514 1.00 0.00 C ATOM 0 H THR A 34 -5.362 4.913 4.802 1.00 0.00 H new ATOM 0 HA THR A 34 -8.106 5.456 4.627 1.00 0.00 H new ATOM 0 HB THR A 34 -8.029 4.245 2.561 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.493 3.133 3.326 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.001 5.140 1.475 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.750 6.337 2.559 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.290 5.458 3.075 1.00 0.00 H new ATOM 493 N HIS A 35 -7.287 2.434 5.659 1.00 0.00 N ATOM 494 CA HIS A 35 -7.805 1.220 6.281 1.00 0.00 C ATOM 495 C HIS A 35 -8.393 1.523 7.656 1.00 0.00 C ATOM 496 O HIS A 35 -9.429 0.977 8.032 1.00 0.00 O ATOM 497 CB HIS A 35 -6.698 0.173 6.407 1.00 0.00 C ATOM 498 CG HIS A 35 -6.309 -0.447 5.100 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.122 -1.321 4.410 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.186 -0.313 4.356 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.515 -1.700 3.300 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.339 -1.102 3.242 1.00 0.00 N ATOM 0 H HIS A 35 -6.270 2.476 5.598 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.597 0.825 5.645 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.820 0.637 6.855 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.027 -0.612 7.088 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.329 0.300 4.594 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.913 -2.383 2.564 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.656 -1.209 2.492 1.00 0.00 H new