USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 26 HIS :FLIP no HE2:sc= 0.132 F(o=-4!,f=-0.66) USER MOD Set 1.2: A 27 CYS SG : rot 121:sc= -0.793 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.343 X(o=-0.34,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -153:sc= -2.99! (180deg=-4.16!) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.201 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 28 ASN : amide:sc= -4.29 K(o=-4.3,f=-11!) USER MOD Single : A 35 ASN : amide:sc= -3.59! C(o=-3.6!,f=-14!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.360 4.608 2.016 1.00 0.00 N ATOM 110 CA LEU A 9 -11.768 5.896 1.559 1.00 0.00 C ATOM 111 C LEU A 9 -10.655 6.316 2.522 1.00 0.00 C ATOM 112 O LEU A 9 -10.748 6.118 3.718 1.00 0.00 O ATOM 113 CB LEU A 9 -12.853 6.975 1.532 1.00 0.00 C ATOM 114 CG LEU A 9 -12.279 8.261 0.933 1.00 0.00 C ATOM 115 CD1 LEU A 9 -11.972 8.042 -0.549 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.301 9.390 1.079 1.00 0.00 C ATOM 0 HA LEU A 9 -11.355 5.771 0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -13.704 6.635 0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.219 7.163 2.541 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.362 8.528 1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.563 8.958 -0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.245 7.237 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.889 7.775 -1.075 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.894 10.307 0.653 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.217 9.121 0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.521 9.547 2.135 1.00 0.00 H new ATOM 128 N GLY A 10 -9.603 6.893 2.012 1.00 0.00 N ATOM 129 CA GLY A 10 -8.482 7.318 2.898 1.00 0.00 C ATOM 130 C GLY A 10 -7.419 6.219 2.940 1.00 0.00 C ATOM 131 O GLY A 10 -6.383 6.367 3.560 1.00 0.00 O ATOM 0 H GLY A 10 -9.470 7.089 1.020 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.046 8.247 2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.854 7.517 3.903 1.00 0.00 H new ATOM 135 N TYR A 11 -7.665 5.116 2.287 1.00 0.00 N ATOM 136 CA TYR A 11 -6.667 4.010 2.288 1.00 0.00 C ATOM 137 C TYR A 11 -6.154 3.786 0.864 1.00 0.00 C ATOM 138 O TYR A 11 -6.914 3.756 -0.083 1.00 0.00 O ATOM 139 CB TYR A 11 -7.326 2.729 2.801 1.00 0.00 C ATOM 140 CG TYR A 11 -7.964 2.992 4.143 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.171 3.697 4.218 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.350 2.531 5.313 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.764 3.942 5.462 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.943 2.775 6.558 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.149 3.481 6.633 1.00 0.00 C ATOM 146 OH TYR A 11 -9.733 3.721 7.860 1.00 0.00 O ATOM 0 H TYR A 11 -8.514 4.933 1.753 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.832 4.273 2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.078 2.385 2.091 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.584 1.936 2.889 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.645 4.052 3.315 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.419 1.987 5.256 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.695 4.486 5.519 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.469 2.418 7.461 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.178 3.333 8.568 1.00 0.00 H new ATOM 156 N PHE A 12 -4.868 3.627 0.705 1.00 0.00 N ATOM 157 CA PHE A 12 -4.307 3.413 -0.659 1.00 0.00 C ATOM 158 C PHE A 12 -3.722 2.003 -0.754 1.00 0.00 C ATOM 159 O PHE A 12 -3.206 1.469 0.207 1.00 0.00 O ATOM 160 CB PHE A 12 -3.205 4.442 -0.923 1.00 0.00 C ATOM 161 CG PHE A 12 -1.999 4.116 -0.075 1.00 0.00 C ATOM 162 CD1 PHE A 12 -1.913 4.598 1.236 1.00 0.00 C ATOM 163 CD2 PHE A 12 -0.965 3.332 -0.601 1.00 0.00 C ATOM 164 CE1 PHE A 12 -0.796 4.296 2.023 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.154 3.030 0.185 1.00 0.00 C ATOM 166 CZ PHE A 12 0.238 3.512 1.497 1.00 0.00 C ATOM 0 H PHE A 12 -4.182 3.636 1.460 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.098 3.528 -1.400 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.933 4.437 -1.978 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.565 5.444 -0.692 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.710 5.204 1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.030 2.960 -1.613 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.732 4.667 3.035 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.952 2.426 -0.221 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.101 3.279 2.103 1.00 0.00 H new ATOM 176 N PRO A 13 -3.806 1.407 -1.912 1.00 0.00 N ATOM 177 CA PRO A 13 -3.264 0.040 -2.159 1.00 0.00 C ATOM 178 C PRO A 13 -1.733 0.027 -2.220 1.00 0.00 C ATOM 179 O PRO A 13 -1.118 0.897 -2.803 1.00 0.00 O ATOM 180 CB PRO A 13 -3.865 -0.348 -3.530 1.00 0.00 C ATOM 181 CG PRO A 13 -4.127 0.954 -4.213 1.00 0.00 C ATOM 182 CD PRO A 13 -4.430 1.977 -3.117 1.00 0.00 C ATOM 0 HA PRO A 13 -3.524 -0.652 -1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.174 -0.964 -4.105 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.783 -0.924 -3.411 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.263 1.263 -4.801 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.967 0.866 -4.902 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.012 2.955 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.503 2.113 -2.984 1.00 0.00 H new ATOM 190 N CYS A 14 -1.115 -0.955 -1.621 1.00 0.00 N ATOM 191 CA CYS A 14 0.373 -1.027 -1.650 1.00 0.00 C ATOM 192 C CYS A 14 0.844 -1.249 -3.090 1.00 0.00 C ATOM 193 O CYS A 14 2.016 -1.137 -3.392 1.00 0.00 O ATOM 194 CB CYS A 14 0.844 -2.189 -0.775 1.00 0.00 C ATOM 195 SG CYS A 14 0.466 -1.832 0.959 1.00 0.00 S ATOM 0 H CYS A 14 -1.576 -1.710 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 14 0.790 -0.094 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.353 -3.112 -1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.916 -2.341 -0.901 1.00 0.00 H new ATOM 200 N GLY A 15 -0.058 -1.562 -3.978 1.00 0.00 N ATOM 201 CA GLY A 15 0.340 -1.795 -5.395 1.00 0.00 C ATOM 202 C GLY A 15 -0.427 -2.996 -5.952 1.00 0.00 C ATOM 203 O GLY A 15 -1.641 -3.032 -5.933 1.00 0.00 O ATOM 0 H GLY A 15 -1.054 -1.667 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.131 -0.908 -5.993 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.413 -1.975 -5.457 1.00 0.00 H new ATOM 207 N ASN A 16 0.272 -3.979 -6.449 1.00 0.00 N ATOM 208 CA ASN A 16 -0.419 -5.180 -7.001 1.00 0.00 C ATOM 209 C ASN A 16 -0.766 -6.137 -5.860 1.00 0.00 C ATOM 210 O ASN A 16 -1.145 -7.270 -6.080 1.00 0.00 O ATOM 211 CB ASN A 16 0.503 -5.886 -7.997 1.00 0.00 C ATOM 212 CG ASN A 16 0.868 -4.921 -9.127 1.00 0.00 C ATOM 213 OD1 ASN A 16 2.014 -4.834 -9.521 1.00 0.00 O ATOM 214 ND2 ASN A 16 -0.064 -4.187 -9.668 1.00 0.00 N ATOM 0 H ASN A 16 1.291 -4.003 -6.497 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.334 -4.873 -7.508 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.406 -6.230 -7.492 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.009 -6.769 -8.403 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.169 -3.540 -10.422 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.026 -4.260 -9.338 1.00 0.00 H new ATOM 221 N ILE A 17 -0.638 -5.691 -4.640 1.00 0.00 N ATOM 222 CA ILE A 17 -0.954 -6.579 -3.485 1.00 0.00 C ATOM 223 C ILE A 17 -2.349 -6.244 -2.952 1.00 0.00 C ATOM 224 O ILE A 17 -2.737 -5.095 -2.877 1.00 0.00 O ATOM 225 CB ILE A 17 0.080 -6.363 -2.378 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.483 -6.341 -2.991 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.013 -7.502 -1.362 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.526 -6.236 -1.877 1.00 0.00 C ATOM 0 H ILE A 17 -0.329 -4.751 -4.393 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.928 -7.620 -3.808 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.116 -5.414 -1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.650 -7.246 -3.576 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.579 -5.497 -3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.724 -7.348 -0.574 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.012 -7.520 -0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.183 -8.451 -1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.525 -6.220 -2.314 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.363 -5.319 -1.311 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.435 -7.094 -1.211 1.00 0.00 H new ATOM 240 N THR A 18 -3.106 -7.239 -2.580 1.00 0.00 N ATOM 241 CA THR A 18 -4.472 -6.977 -2.046 1.00 0.00 C ATOM 242 C THR A 18 -4.369 -6.488 -0.599 1.00 0.00 C ATOM 243 O THR A 18 -4.578 -7.237 0.335 1.00 0.00 O ATOM 244 CB THR A 18 -5.294 -8.268 -2.091 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.255 -8.805 -3.406 1.00 0.00 O ATOM 246 CG2 THR A 18 -6.742 -7.968 -1.702 1.00 0.00 C ATOM 0 H THR A 18 -2.838 -8.222 -2.623 1.00 0.00 H new ATOM 0 HA THR A 18 -4.959 -6.215 -2.654 1.00 0.00 H new ATOM 0 HB THR A 18 -4.876 -8.991 -1.390 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.779 -9.633 -3.437 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.326 -8.888 -1.735 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.770 -7.556 -0.693 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.164 -7.246 -2.401 1.00 0.00 H new ATOM 254 N LYS A 19 -4.049 -5.239 -0.407 1.00 0.00 N ATOM 255 CA LYS A 19 -3.929 -4.705 0.979 1.00 0.00 C ATOM 256 C LYS A 19 -3.793 -3.182 0.929 1.00 0.00 C ATOM 257 O LYS A 19 -2.891 -2.650 0.312 1.00 0.00 O ATOM 258 CB LYS A 19 -2.693 -5.306 1.651 1.00 0.00 C ATOM 259 CG LYS A 19 -2.698 -4.950 3.140 1.00 0.00 C ATOM 260 CD LYS A 19 -1.318 -5.235 3.737 1.00 0.00 C ATOM 261 CE LYS A 19 -1.420 -5.269 5.263 1.00 0.00 C ATOM 262 NZ LYS A 19 -2.236 -4.114 5.734 1.00 0.00 N ATOM 0 H LYS A 19 -3.865 -4.564 -1.150 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.819 -4.971 1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.688 -6.389 1.525 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.788 -4.926 1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.953 -3.899 3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.459 -5.531 3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.939 -6.187 3.366 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.610 -4.467 3.426 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.875 -6.205 5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.425 -5.229 5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.950 -3.858 6.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.086 -3.302 5.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.243 -4.375 5.729 1.00 0.00 H new ATOM 276 N CYS A 20 -4.681 -2.476 1.573 1.00 0.00 N ATOM 277 CA CYS A 20 -4.599 -0.989 1.564 1.00 0.00 C ATOM 278 C CYS A 20 -4.267 -0.509 2.980 1.00 0.00 C ATOM 279 O CYS A 20 -4.598 -1.159 3.952 1.00 0.00 O ATOM 280 CB CYS A 20 -5.936 -0.407 1.103 1.00 0.00 C ATOM 281 SG CYS A 20 -6.245 -0.891 -0.614 1.00 0.00 S ATOM 0 H CYS A 20 -5.460 -2.865 2.105 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.821 -0.656 0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.741 -0.766 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.921 0.680 1.189 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.383 -0.398 -1.006 1.00 0.00 H new ATOM 286 N LEU A 21 -3.611 0.611 3.106 1.00 0.00 N ATOM 287 CA LEU A 21 -3.254 1.119 4.460 1.00 0.00 C ATOM 288 C LEU A 21 -3.469 2.633 4.508 1.00 0.00 C ATOM 289 O LEU A 21 -3.364 3.315 3.508 1.00 0.00 O ATOM 290 CB LEU A 21 -1.787 0.800 4.754 1.00 0.00 C ATOM 291 CG LEU A 21 -1.632 -0.700 5.013 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.146 -1.061 5.049 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.275 -1.054 6.355 1.00 0.00 C ATOM 0 H LEU A 21 -3.306 1.197 2.329 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.885 0.639 5.208 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.163 1.101 3.913 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.447 1.366 5.621 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.122 -1.259 4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.036 -2.130 5.234 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.313 -0.808 4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.345 -0.503 5.846 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.165 -2.122 6.540 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.785 -0.495 7.152 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.334 -0.797 6.330 1.00 0.00 H new ATOM 305 N PRO A 22 -3.768 3.150 5.669 1.00 0.00 N ATOM 306 CA PRO A 22 -3.982 4.613 5.869 1.00 0.00 C ATOM 307 C PRO A 22 -2.887 5.455 5.208 1.00 0.00 C ATOM 308 O PRO A 22 -1.741 5.057 5.139 1.00 0.00 O ATOM 309 CB PRO A 22 -3.932 4.771 7.388 1.00 0.00 C ATOM 310 CG PRO A 22 -4.367 3.449 7.931 1.00 0.00 C ATOM 311 CD PRO A 22 -3.934 2.393 6.916 1.00 0.00 C ATOM 0 HA PRO A 22 -4.915 4.955 5.421 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.927 5.024 7.725 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.592 5.571 7.723 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.911 3.261 8.903 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.447 3.427 8.076 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.005 1.908 7.216 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.684 1.609 6.811 1.00 0.00 H new ATOM 319 N GLN A 23 -3.232 6.615 4.720 1.00 0.00 N ATOM 320 CA GLN A 23 -2.211 7.484 4.070 1.00 0.00 C ATOM 321 C GLN A 23 -1.101 7.808 5.072 1.00 0.00 C ATOM 322 O GLN A 23 0.030 8.050 4.703 1.00 0.00 O ATOM 323 CB GLN A 23 -2.871 8.784 3.601 1.00 0.00 C ATOM 324 CG GLN A 23 -3.891 8.472 2.504 1.00 0.00 C ATOM 325 CD GLN A 23 -4.601 9.760 2.086 1.00 0.00 C ATOM 326 OE1 GLN A 23 -4.521 10.761 2.770 1.00 0.00 O ATOM 327 NE2 GLN A 23 -5.298 9.779 0.983 1.00 0.00 N ATOM 0 H GLN A 23 -4.177 6.998 4.743 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.784 6.963 3.213 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.362 9.278 4.439 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.115 9.473 3.224 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.391 8.024 1.645 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.618 7.744 2.865 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.366 8.939 0.408 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.775 10.634 0.696 1.00 0.00 H new ATOM 336 N LEU A 24 -1.417 7.814 6.338 1.00 0.00 N ATOM 337 CA LEU A 24 -0.380 8.126 7.362 1.00 0.00 C ATOM 338 C LEU A 24 0.769 7.122 7.249 1.00 0.00 C ATOM 339 O LEU A 24 1.921 7.458 7.437 1.00 0.00 O ATOM 340 CB LEU A 24 -0.998 8.036 8.759 1.00 0.00 C ATOM 341 CG LEU A 24 -2.291 8.854 8.798 1.00 0.00 C ATOM 342 CD1 LEU A 24 -2.857 8.845 10.219 1.00 0.00 C ATOM 343 CD2 LEU A 24 -1.994 10.295 8.378 1.00 0.00 C ATOM 0 H LEU A 24 -2.347 7.617 6.707 1.00 0.00 H new ATOM 0 HA LEU A 24 0.000 9.134 7.196 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.205 6.996 9.010 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.296 8.410 9.504 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.019 8.417 8.114 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.778 9.427 10.248 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.067 7.819 10.520 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.130 9.282 10.903 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.914 10.879 8.405 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.267 10.731 9.063 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.589 10.303 7.366 1.00 0.00 H new ATOM 355 N LEU A 25 0.464 5.890 6.943 1.00 0.00 N ATOM 356 CA LEU A 25 1.538 4.864 6.823 1.00 0.00 C ATOM 357 C LEU A 25 2.145 4.921 5.418 1.00 0.00 C ATOM 358 O LEU A 25 2.898 4.054 5.022 1.00 0.00 O ATOM 359 CB LEU A 25 0.946 3.474 7.067 1.00 0.00 C ATOM 360 CG LEU A 25 0.104 3.495 8.343 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.335 2.071 8.689 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.940 4.062 9.494 1.00 0.00 C ATOM 0 H LEU A 25 -0.482 5.550 6.771 1.00 0.00 H new ATOM 0 HA LEU A 25 2.314 5.063 7.562 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.331 3.175 6.218 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.745 2.738 7.158 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.776 4.119 8.187 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.935 2.086 9.599 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.928 1.664 7.870 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.545 1.447 8.845 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.342 4.078 10.405 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.819 3.436 9.648 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.255 5.076 9.249 1.00 0.00 H new ATOM 374 N HIS A 26 1.824 5.936 4.664 1.00 0.00 N ATOM 375 CA HIS A 26 2.383 6.046 3.287 1.00 0.00 C ATOM 376 C HIS A 26 3.806 6.604 3.358 1.00 0.00 C ATOM 377 O HIS A 26 4.033 7.693 3.850 1.00 0.00 O ATOM 378 CB HIS A 26 1.510 6.984 2.453 1.00 0.00 C ATOM 379 CG HIS A 26 2.050 7.060 1.051 1.00 0.00 C ATOM 380 ND1 HIS A 26 1.841 6.274 -0.057 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.934 8.052 0.651 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 2.583 6.769 -1.122 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.222 7.839 -0.647 1.00 0.00 N flip ATOM 0 H HIS A 26 1.199 6.693 4.941 1.00 0.00 H new ATOM 0 HA HIS A 26 2.401 5.060 2.824 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.481 6.623 2.439 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.493 7.977 2.902 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.235 5.454 -0.092 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.321 8.850 1.268 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.632 6.371 -2.125 1.00 0.00 H new ATOM 392 N CYS A 27 4.767 5.869 2.870 1.00 0.00 N ATOM 393 CA CYS A 27 6.172 6.362 2.904 1.00 0.00 C ATOM 394 C CYS A 27 6.488 6.906 4.299 1.00 0.00 C ATOM 395 O CYS A 27 7.175 7.897 4.448 1.00 0.00 O ATOM 396 CB CYS A 27 6.348 7.476 1.870 1.00 0.00 C ATOM 397 SG CYS A 27 5.971 6.832 0.221 1.00 0.00 S ATOM 0 H CYS A 27 4.640 4.949 2.449 1.00 0.00 H new ATOM 0 HA CYS A 27 6.850 5.541 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.690 8.312 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.369 7.856 1.899 1.00 0.00 H new ATOM 0 HG CYS A 27 5.000 7.520 -0.302 1.00 0.00 H new ATOM 402 N ASN A 28 5.992 6.265 5.322 1.00 0.00 N ATOM 403 CA ASN A 28 6.265 6.746 6.705 1.00 0.00 C ATOM 404 C ASN A 28 7.529 6.070 7.240 1.00 0.00 C ATOM 405 O ASN A 28 7.890 6.226 8.389 1.00 0.00 O ATOM 406 CB ASN A 28 5.080 6.398 7.610 1.00 0.00 C ATOM 407 CG ASN A 28 4.983 4.879 7.762 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.567 4.141 6.994 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.266 4.378 8.730 1.00 0.00 N ATOM 0 H ASN A 28 5.410 5.430 5.259 1.00 0.00 H new ATOM 0 HA ASN A 28 6.408 7.827 6.692 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.206 6.865 8.587 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.156 6.791 7.185 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.196 3.367 8.842 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.776 4.998 9.375 1.00 0.00 H new ATOM 416 N GLY A 29 8.208 5.323 6.413 1.00 0.00 N ATOM 417 CA GLY A 29 9.456 4.648 6.869 1.00 0.00 C ATOM 418 C GLY A 29 9.099 3.466 7.771 1.00 0.00 C ATOM 419 O GLY A 29 9.822 3.131 8.688 1.00 0.00 O ATOM 0 H GLY A 29 7.952 5.151 5.441 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.030 4.302 6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.087 5.354 7.410 1.00 0.00 H new ATOM 423 N VAL A 30 7.988 2.829 7.519 1.00 0.00 N ATOM 424 CA VAL A 30 7.589 1.666 8.360 1.00 0.00 C ATOM 425 C VAL A 30 7.203 0.493 7.458 1.00 0.00 C ATOM 426 O VAL A 30 6.521 0.659 6.465 1.00 0.00 O ATOM 427 CB VAL A 30 6.396 2.054 9.234 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.071 0.908 10.193 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.742 3.309 10.039 1.00 0.00 C ATOM 0 H VAL A 30 7.340 3.064 6.767 1.00 0.00 H new ATOM 0 HA VAL A 30 8.424 1.374 8.996 1.00 0.00 H new ATOM 0 HB VAL A 30 5.531 2.254 8.601 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.220 1.185 10.816 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.826 0.013 9.621 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.935 0.708 10.827 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.892 3.587 10.663 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.606 3.108 10.672 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.974 4.127 9.356 1.00 0.00 H new ATOM 439 N ASP A 31 7.630 -0.694 7.795 1.00 0.00 N ATOM 440 CA ASP A 31 7.283 -1.877 6.958 1.00 0.00 C ATOM 441 C ASP A 31 5.889 -2.380 7.339 1.00 0.00 C ATOM 442 O ASP A 31 5.687 -2.937 8.400 1.00 0.00 O ATOM 443 CB ASP A 31 8.307 -2.987 7.195 1.00 0.00 C ATOM 444 CG ASP A 31 8.467 -3.223 8.698 1.00 0.00 C ATOM 445 OD1 ASP A 31 7.768 -2.573 9.458 1.00 0.00 O ATOM 446 OD2 ASP A 31 9.286 -4.052 9.065 1.00 0.00 O ATOM 0 H ASP A 31 8.204 -0.895 8.614 1.00 0.00 H new ATOM 0 HA ASP A 31 7.292 -1.593 5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 31 7.984 -3.905 6.705 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.266 -2.712 6.756 1.00 0.00 H new ATOM 451 N ASP A 32 4.924 -2.188 6.482 1.00 0.00 N ATOM 452 CA ASP A 32 3.545 -2.656 6.795 1.00 0.00 C ATOM 453 C ASP A 32 2.974 -3.403 5.587 1.00 0.00 C ATOM 454 O ASP A 32 2.359 -4.442 5.722 1.00 0.00 O ATOM 455 CB ASP A 32 2.658 -1.452 7.115 1.00 0.00 C ATOM 456 CG ASP A 32 2.952 -0.323 6.125 1.00 0.00 C ATOM 457 OD1 ASP A 32 2.889 -0.576 4.933 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.234 0.775 6.575 1.00 0.00 O ATOM 0 H ASP A 32 5.031 -1.727 5.578 1.00 0.00 H new ATOM 0 HA ASP A 32 3.575 -3.324 7.656 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.607 -1.736 7.058 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.841 -1.113 8.135 1.00 0.00 H new ATOM 463 N CYS A 33 3.172 -2.881 4.407 1.00 0.00 N ATOM 464 CA CYS A 33 2.646 -3.565 3.193 1.00 0.00 C ATOM 465 C CYS A 33 3.143 -5.011 3.172 1.00 0.00 C ATOM 466 O CYS A 33 2.540 -5.880 2.573 1.00 0.00 O ATOM 467 CB CYS A 33 3.145 -2.838 1.942 1.00 0.00 C ATOM 468 SG CYS A 33 2.242 -1.281 1.749 1.00 0.00 S ATOM 0 H CYS A 33 3.675 -2.011 4.232 1.00 0.00 H new ATOM 0 HA CYS A 33 1.556 -3.553 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.214 -2.643 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.002 -3.465 1.062 1.00 0.00 H new ATOM 473 N GLY A 34 4.244 -5.276 3.822 1.00 0.00 N ATOM 474 CA GLY A 34 4.780 -6.666 3.846 1.00 0.00 C ATOM 475 C GLY A 34 6.046 -6.742 2.991 1.00 0.00 C ATOM 476 O GLY A 34 6.685 -7.771 2.901 1.00 0.00 O ATOM 0 H GLY A 34 4.795 -4.590 4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.003 -6.963 4.871 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.031 -7.362 3.468 1.00 0.00 H new ATOM 480 N ASN A 35 6.414 -5.659 2.362 1.00 0.00 N ATOM 481 CA ASN A 35 7.643 -5.669 1.520 1.00 0.00 C ATOM 482 C ASN A 35 8.278 -4.277 1.528 1.00 0.00 C ATOM 483 O ASN A 35 9.069 -3.949 2.391 1.00 0.00 O ATOM 484 CB ASN A 35 7.275 -6.052 0.084 1.00 0.00 C ATOM 485 CG ASN A 35 5.987 -5.334 -0.322 1.00 0.00 C ATOM 486 OD1 ASN A 35 6.013 -4.176 -0.688 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.852 -5.977 -0.272 1.00 0.00 N ATOM 0 H ASN A 35 5.917 -4.769 2.395 1.00 0.00 H new ATOM 0 HA ASN A 35 8.351 -6.395 1.920 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.084 -5.781 -0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.142 -7.131 0.007 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.987 -5.507 -0.540 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.830 -6.949 0.035 1.00 0.00 H new ATOM 494 N GLN A 36 7.938 -3.454 0.574 1.00 0.00 N ATOM 495 CA GLN A 36 8.526 -2.087 0.523 1.00 0.00 C ATOM 496 C GLN A 36 7.904 -1.309 -0.638 1.00 0.00 C ATOM 497 O GLN A 36 8.474 -0.360 -1.140 1.00 0.00 O ATOM 498 CB GLN A 36 10.039 -2.188 0.316 1.00 0.00 C ATOM 499 CG GLN A 36 10.331 -3.075 -0.895 1.00 0.00 C ATOM 500 CD GLN A 36 11.844 -3.203 -1.083 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.487 -3.983 -0.409 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.443 -2.464 -1.975 1.00 0.00 N ATOM 0 H GLN A 36 7.278 -3.670 -0.173 1.00 0.00 H new ATOM 0 HA GLN A 36 8.322 -1.569 1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.463 -1.195 0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.512 -2.603 1.206 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.887 -4.060 -0.752 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.878 -2.648 -1.789 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.903 -1.809 -2.541 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.452 -2.541 -2.107 1.00 0.00 H new ATOM 511 N ALA A 37 6.736 -1.701 -1.070 1.00 0.00 N ATOM 512 CA ALA A 37 6.081 -0.988 -2.201 1.00 0.00 C ATOM 513 C ALA A 37 5.699 0.426 -1.761 1.00 0.00 C ATOM 514 O ALA A 37 5.930 1.390 -2.464 1.00 0.00 O ATOM 515 CB ALA A 37 4.823 -1.749 -2.624 1.00 0.00 C ATOM 0 H ALA A 37 6.208 -2.485 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 37 6.771 -0.931 -3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.343 -1.227 -3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.096 -2.756 -2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.132 -1.807 -1.783 1.00 0.00 H new ATOM 521 N ASP A 38 5.115 0.559 -0.601 1.00 0.00 N ATOM 522 CA ASP A 38 4.719 1.911 -0.116 1.00 0.00 C ATOM 523 C ASP A 38 5.975 2.737 0.171 1.00 0.00 C ATOM 524 O ASP A 38 5.979 3.945 0.040 1.00 0.00 O ATOM 525 CB ASP A 38 3.896 1.773 1.166 1.00 0.00 C ATOM 526 CG ASP A 38 4.633 0.866 2.152 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.695 0.379 1.798 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.126 0.673 3.244 1.00 0.00 O ATOM 0 H ASP A 38 4.895 -0.210 0.031 1.00 0.00 H new ATOM 0 HA ASP A 38 4.121 2.410 -0.879 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.731 2.754 1.612 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.915 1.357 0.937 1.00 0.00 H new ATOM 533 N GLU A 39 7.043 2.096 0.562 1.00 0.00 N ATOM 534 CA GLU A 39 8.297 2.845 0.855 1.00 0.00 C ATOM 535 C GLU A 39 9.109 3.002 -0.432 1.00 0.00 C ATOM 536 O GLU A 39 10.282 3.317 -0.402 1.00 0.00 O ATOM 537 CB GLU A 39 9.121 2.074 1.888 1.00 0.00 C ATOM 538 CG GLU A 39 8.323 1.945 3.186 1.00 0.00 C ATOM 539 CD GLU A 39 8.000 3.339 3.727 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.924 4.119 3.891 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.833 3.603 3.969 1.00 0.00 O ATOM 0 H GLU A 39 7.101 1.086 0.691 1.00 0.00 H new ATOM 0 HA GLU A 39 8.049 3.830 1.250 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.372 1.085 1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.062 2.591 2.077 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.402 1.391 3.006 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.895 1.381 3.923 1.00 0.00 H new ATOM 548 N ASP A 40 8.495 2.785 -1.562 1.00 0.00 N ATOM 549 CA ASP A 40 9.233 2.923 -2.850 1.00 0.00 C ATOM 550 C ASP A 40 9.883 4.306 -2.918 1.00 0.00 C ATOM 551 O ASP A 40 9.880 5.052 -1.960 1.00 0.00 O ATOM 552 CB ASP A 40 8.258 2.759 -4.017 1.00 0.00 C ATOM 553 CG ASP A 40 7.174 3.835 -3.931 1.00 0.00 C ATOM 554 OD1 ASP A 40 7.330 4.744 -3.133 1.00 0.00 O ATOM 555 OD2 ASP A 40 6.206 3.732 -4.667 1.00 0.00 O ATOM 0 H ASP A 40 7.514 2.518 -1.650 1.00 0.00 H new ATOM 0 HA ASP A 40 10.004 2.155 -2.912 1.00 0.00 H new ATOM 0 HB2 ASP A 40 8.791 2.840 -4.964 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.805 1.768 -3.990 1.00 0.00 H new