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 Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 18 THR OG1 : rot 63:sc= 0.299 USER MOD Single : A 19 LYS NZ :NH3+ -161:sc= -4.75! (180deg=-7.18!) USER MOD Single : A 20 CYS SG : rot 180:sc= -2.67 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 CYS SG : rot 52:sc= 0.298 USER MOD Single : A 28 ASN : amide:sc= -6.76! C(o=-6.8!,f=-16!) USER MOD Single : A 35 ASN :FLIP amide:sc= -2.5! C(o=-12!,f=-2.5!) USER MOD Single : A 36 GLN : amide:sc= -4.38! C(o=-4.4!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.125 5.427 1.233 1.00 0.00 N ATOM 110 CA LEU A 9 -11.292 6.610 0.875 1.00 0.00 C ATOM 111 C LEU A 9 -10.237 6.837 1.959 1.00 0.00 C ATOM 112 O LEU A 9 -10.437 6.506 3.111 1.00 0.00 O ATOM 113 CB LEU A 9 -12.184 7.847 0.762 1.00 0.00 C ATOM 114 CG LEU A 9 -12.987 7.782 -0.539 1.00 0.00 C ATOM 115 CD1 LEU A 9 -13.975 6.616 -0.472 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.757 9.091 -0.726 1.00 0.00 C ATOM 0 HA LEU A 9 -10.798 6.431 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.859 7.900 1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.575 8.751 0.781 1.00 0.00 H new ATOM 0 HG LEU A 9 -12.308 7.634 -1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.547 6.570 -1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -13.428 5.683 -0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.655 6.763 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -14.330 9.047 -1.652 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.436 9.237 0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.054 9.923 -0.773 1.00 0.00 H new ATOM 128 N GLY A 10 -9.116 7.400 1.601 1.00 0.00 N ATOM 129 CA GLY A 10 -8.048 7.643 2.611 1.00 0.00 C ATOM 130 C GLY A 10 -7.086 6.453 2.634 1.00 0.00 C ATOM 131 O GLY A 10 -6.058 6.486 3.282 1.00 0.00 O ATOM 0 H GLY A 10 -8.893 7.702 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.506 8.558 2.370 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.491 7.785 3.597 1.00 0.00 H new ATOM 135 N TYR A 11 -7.409 5.402 1.930 1.00 0.00 N ATOM 136 CA TYR A 11 -6.510 4.214 1.910 1.00 0.00 C ATOM 137 C TYR A 11 -6.120 3.894 0.465 1.00 0.00 C ATOM 138 O TYR A 11 -6.852 4.178 -0.463 1.00 0.00 O ATOM 139 CB TYR A 11 -7.238 3.014 2.518 1.00 0.00 C ATOM 140 CG TYR A 11 -7.770 3.385 3.882 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.003 4.039 3.998 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.030 3.077 5.030 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.496 4.383 5.263 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.523 3.421 6.293 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.756 4.074 6.410 1.00 0.00 C ATOM 146 OH TYR A 11 -9.242 4.414 7.656 1.00 0.00 O ATOM 0 H TYR A 11 -8.256 5.315 1.368 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.612 4.428 2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.057 2.705 1.868 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.558 2.166 2.600 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.573 4.278 3.113 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.079 2.574 4.940 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.447 4.887 5.353 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.952 3.183 7.178 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.606 4.127 8.345 1.00 0.00 H new ATOM 156 N PHE A 12 -4.972 3.306 0.267 1.00 0.00 N ATOM 157 CA PHE A 12 -4.536 2.970 -1.117 1.00 0.00 C ATOM 158 C PHE A 12 -3.814 1.622 -1.110 1.00 0.00 C ATOM 159 O PHE A 12 -2.865 1.419 -0.379 1.00 0.00 O ATOM 160 CB PHE A 12 -3.587 4.054 -1.631 1.00 0.00 C ATOM 161 CG PHE A 12 -2.332 4.065 -0.791 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.375 4.542 0.524 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.127 3.598 -1.328 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.212 4.552 1.303 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.036 3.608 -0.550 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.006 4.085 0.766 1.00 0.00 C ATOM 0 H PHE A 12 -4.317 3.044 1.004 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.408 2.913 -1.769 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.337 3.868 -2.675 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.074 5.028 -1.589 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.305 4.902 0.938 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.095 3.230 -2.343 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.245 4.920 2.318 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.966 3.248 -0.964 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.892 4.093 1.367 1.00 0.00 H new ATOM 176 N PRO A 13 -4.265 0.706 -1.924 1.00 0.00 N ATOM 177 CA PRO A 13 -3.652 -0.649 -2.036 1.00 0.00 C ATOM 178 C PRO A 13 -2.126 -0.585 -2.157 1.00 0.00 C ATOM 179 O PRO A 13 -1.581 0.276 -2.818 1.00 0.00 O ATOM 180 CB PRO A 13 -4.265 -1.215 -3.325 1.00 0.00 C ATOM 181 CG PRO A 13 -5.573 -0.511 -3.476 1.00 0.00 C ATOM 182 CD PRO A 13 -5.414 0.866 -2.828 1.00 0.00 C ATOM 0 HA PRO A 13 -3.846 -1.258 -1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.618 -1.032 -4.183 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.404 -2.294 -3.255 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.840 -0.414 -4.528 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.373 -1.074 -2.995 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.230 1.639 -3.574 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.312 1.157 -2.283 1.00 0.00 H new ATOM 190 N CYS A 14 -1.433 -1.493 -1.524 1.00 0.00 N ATOM 191 CA CYS A 14 0.054 -1.488 -1.609 1.00 0.00 C ATOM 192 C CYS A 14 0.484 -1.766 -3.051 1.00 0.00 C ATOM 193 O CYS A 14 1.574 -1.422 -3.461 1.00 0.00 O ATOM 194 CB CYS A 14 0.621 -2.573 -0.690 1.00 0.00 C ATOM 195 SG CYS A 14 0.315 -2.121 1.036 1.00 0.00 S ATOM 0 H CYS A 14 -1.833 -2.237 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 14 0.432 -0.514 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.156 -3.533 -0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.691 -2.689 -0.863 1.00 0.00 H new ATOM 200 N GLY A 15 -0.365 -2.387 -3.823 1.00 0.00 N ATOM 201 CA GLY A 15 -0.003 -2.688 -5.238 1.00 0.00 C ATOM 202 C GLY A 15 -0.676 -3.992 -5.671 1.00 0.00 C ATOM 203 O GLY A 15 -1.883 -4.076 -5.767 1.00 0.00 O ATOM 0 H GLY A 15 -1.293 -2.699 -3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.318 -1.871 -5.887 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.079 -2.774 -5.337 1.00 0.00 H new ATOM 207 N ASN A 16 0.098 -5.010 -5.934 1.00 0.00 N ATOM 208 CA ASN A 16 -0.499 -6.310 -6.352 1.00 0.00 C ATOM 209 C ASN A 16 -0.902 -7.109 -5.111 1.00 0.00 C ATOM 210 O ASN A 16 -1.268 -8.264 -5.197 1.00 0.00 O ATOM 211 CB ASN A 16 0.528 -7.105 -7.162 1.00 0.00 C ATOM 212 CG ASN A 16 0.893 -6.329 -8.428 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.187 -5.422 -8.823 1.00 0.00 O ATOM 214 ND2 ASN A 16 1.974 -6.648 -9.084 1.00 0.00 N ATOM 0 H ASN A 16 1.116 -4.997 -5.878 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.381 -6.125 -6.966 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.421 -7.283 -6.562 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.121 -8.081 -7.426 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.227 -6.136 -9.929 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.566 -7.409 -8.752 1.00 0.00 H new ATOM 221 N ILE A 17 -0.835 -6.503 -3.958 1.00 0.00 N ATOM 222 CA ILE A 17 -1.208 -7.229 -2.712 1.00 0.00 C ATOM 223 C ILE A 17 -2.640 -6.862 -2.316 1.00 0.00 C ATOM 224 O ILE A 17 -3.053 -5.725 -2.427 1.00 0.00 O ATOM 225 CB ILE A 17 -0.251 -6.834 -1.585 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.193 -6.954 -2.080 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.458 -7.764 -0.389 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.154 -6.607 -0.941 1.00 0.00 C ATOM 0 H ILE A 17 -0.538 -5.536 -3.825 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.143 -8.303 -2.885 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.449 -5.806 -1.283 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.384 -7.967 -2.435 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.356 -6.284 -2.924 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.224 -7.482 0.413 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.486 -7.681 -0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.259 -8.793 -0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.182 -6.692 -1.293 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.969 -5.586 -0.607 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.997 -7.295 -0.110 1.00 0.00 H new ATOM 240 N THR A 18 -3.401 -7.817 -1.855 1.00 0.00 N ATOM 241 CA THR A 18 -4.804 -7.521 -1.452 1.00 0.00 C ATOM 242 C THR A 18 -4.810 -6.867 -0.068 1.00 0.00 C ATOM 243 O THR A 18 -5.422 -7.358 0.859 1.00 0.00 O ATOM 244 CB THR A 18 -5.606 -8.823 -1.403 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.022 -9.703 -0.452 1.00 0.00 O ATOM 246 CG2 THR A 18 -5.597 -9.483 -2.783 1.00 0.00 C ATOM 0 H THR A 18 -3.112 -8.788 -1.740 1.00 0.00 H new ATOM 0 HA THR A 18 -5.255 -6.843 -2.177 1.00 0.00 H new ATOM 0 HB THR A 18 -6.634 -8.605 -1.114 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.066 -9.297 0.439 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.169 -10.410 -2.747 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.046 -8.808 -3.512 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.570 -9.701 -3.075 1.00 0.00 H new ATOM 254 N LYS A 19 -4.132 -5.762 0.078 1.00 0.00 N ATOM 255 CA LYS A 19 -4.095 -5.081 1.403 1.00 0.00 C ATOM 256 C LYS A 19 -4.124 -3.565 1.198 1.00 0.00 C ATOM 257 O LYS A 19 -3.535 -3.043 0.271 1.00 0.00 O ATOM 258 CB LYS A 19 -2.813 -5.471 2.142 1.00 0.00 C ATOM 259 CG LYS A 19 -2.876 -4.955 3.580 1.00 0.00 C ATOM 260 CD LYS A 19 -1.517 -5.155 4.255 1.00 0.00 C ATOM 261 CE LYS A 19 -1.665 -4.975 5.767 1.00 0.00 C ATOM 262 NZ LYS A 19 -2.676 -3.915 6.043 1.00 0.00 N ATOM 0 H LYS A 19 -3.602 -5.301 -0.662 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.960 -5.385 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.694 -6.554 2.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.945 -5.053 1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.145 -3.899 3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.651 -5.485 4.134 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.132 -6.150 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.795 -4.439 3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.971 -5.914 6.228 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.706 -4.702 6.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.555 -3.564 7.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.548 -3.130 5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.632 -4.310 5.935 1.00 0.00 H new ATOM 276 N CYS A 20 -4.804 -2.854 2.053 1.00 0.00 N ATOM 277 CA CYS A 20 -4.869 -1.372 1.905 1.00 0.00 C ATOM 278 C CYS A 20 -4.443 -0.720 3.225 1.00 0.00 C ATOM 279 O CYS A 20 -4.716 -1.223 4.297 1.00 0.00 O ATOM 280 CB CYS A 20 -6.293 -0.959 1.528 1.00 0.00 C ATOM 281 SG CYS A 20 -6.442 -0.883 -0.274 1.00 0.00 S ATOM 0 H CYS A 20 -5.318 -3.234 2.848 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.195 -1.041 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.010 -1.674 1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.529 0.011 1.964 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.653 -0.534 -0.595 1.00 0.00 H new ATOM 286 N LEU A 21 -3.771 0.395 3.152 1.00 0.00 N ATOM 287 CA LEU A 21 -3.321 1.078 4.397 1.00 0.00 C ATOM 288 C LEU A 21 -3.560 2.583 4.266 1.00 0.00 C ATOM 289 O LEU A 21 -3.519 3.135 3.185 1.00 0.00 O ATOM 290 CB LEU A 21 -1.829 0.814 4.613 1.00 0.00 C ATOM 291 CG LEU A 21 -1.612 -0.667 4.926 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.113 -0.967 4.969 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.236 -0.997 6.283 1.00 0.00 C ATOM 0 H LEU A 21 -3.514 0.863 2.283 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.884 0.693 5.247 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.267 1.094 3.722 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.455 1.428 5.432 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.081 -1.274 4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.041 -2.023 5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.333 -0.732 4.003 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.357 -0.360 5.743 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.082 -2.053 6.507 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.767 -0.389 7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.305 -0.785 6.253 1.00 0.00 H new ATOM 305 N PRO A 22 -3.810 3.239 5.367 1.00 0.00 N ATOM 306 CA PRO A 22 -4.055 4.710 5.393 1.00 0.00 C ATOM 307 C PRO A 22 -2.814 5.512 4.990 1.00 0.00 C ATOM 308 O PRO A 22 -1.697 5.049 5.113 1.00 0.00 O ATOM 309 CB PRO A 22 -4.450 4.997 6.858 1.00 0.00 C ATOM 310 CG PRO A 22 -3.900 3.853 7.643 1.00 0.00 C ATOM 311 CD PRO A 22 -3.884 2.645 6.708 1.00 0.00 C ATOM 0 HA PRO A 22 -4.823 5.006 4.679 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.034 5.945 7.199 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.532 5.066 6.968 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.896 4.078 8.002 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.515 3.655 8.521 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.030 1.997 6.906 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.780 2.036 6.827 1.00 0.00 H new ATOM 319 N GLN A 23 -3.001 6.710 4.508 1.00 0.00 N ATOM 320 CA GLN A 23 -1.834 7.538 4.092 1.00 0.00 C ATOM 321 C GLN A 23 -0.885 7.715 5.279 1.00 0.00 C ATOM 322 O GLN A 23 0.278 8.025 5.115 1.00 0.00 O ATOM 323 CB GLN A 23 -2.323 8.908 3.620 1.00 0.00 C ATOM 324 CG GLN A 23 -3.159 8.743 2.349 1.00 0.00 C ATOM 325 CD GLN A 23 -3.677 10.109 1.896 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.731 11.039 2.675 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.063 10.271 0.661 1.00 0.00 N ATOM 0 H GLN A 23 -3.912 7.151 4.384 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.307 7.041 3.278 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.918 9.382 4.400 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.473 9.562 3.426 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.556 8.292 1.561 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.995 8.069 2.536 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.018 9.490 0.006 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.410 11.178 0.350 1.00 0.00 H new ATOM 336 N LEU A 24 -1.371 7.521 6.474 1.00 0.00 N ATOM 337 CA LEU A 24 -0.500 7.692 7.670 1.00 0.00 C ATOM 338 C LEU A 24 0.726 6.784 7.543 1.00 0.00 C ATOM 339 O LEU A 24 1.818 7.143 7.936 1.00 0.00 O ATOM 340 CB LEU A 24 -1.283 7.316 8.930 1.00 0.00 C ATOM 341 CG LEU A 24 -0.443 7.636 10.168 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.309 9.152 10.315 1.00 0.00 C ATOM 343 CD2 LEU A 24 -1.129 7.064 11.409 1.00 0.00 C ATOM 0 H LEU A 24 -2.334 7.251 6.674 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.178 8.731 7.738 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.224 7.866 8.964 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.534 6.255 8.912 1.00 0.00 H new ATOM 0 HG LEU A 24 0.547 7.192 10.061 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.289 9.381 11.197 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.178 9.562 9.430 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.299 9.596 10.423 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.532 7.291 12.292 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.118 7.509 11.516 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.227 5.983 11.305 1.00 0.00 H new ATOM 355 N LEU A 25 0.552 5.612 6.996 1.00 0.00 N ATOM 356 CA LEU A 25 1.704 4.675 6.862 1.00 0.00 C ATOM 357 C LEU A 25 2.385 4.892 5.509 1.00 0.00 C ATOM 358 O LEU A 25 3.231 4.123 5.098 1.00 0.00 O ATOM 359 CB LEU A 25 1.202 3.234 6.956 1.00 0.00 C ATOM 360 CG LEU A 25 0.294 3.086 8.177 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.059 1.612 8.378 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.021 3.610 9.418 1.00 0.00 C ATOM 0 H LEU A 25 -0.336 5.263 6.637 1.00 0.00 H new ATOM 0 HA LEU A 25 2.420 4.863 7.662 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.657 2.968 6.050 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.046 2.548 7.033 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.620 3.659 8.020 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.706 1.508 9.249 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.577 1.238 7.495 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.854 1.037 8.534 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.375 3.505 10.290 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.935 3.037 9.573 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.271 4.661 9.276 1.00 0.00 H new ATOM 374 N HIS A 26 2.023 5.935 4.811 1.00 0.00 N ATOM 375 CA HIS A 26 2.655 6.202 3.488 1.00 0.00 C ATOM 376 C HIS A 26 4.074 6.730 3.700 1.00 0.00 C ATOM 377 O HIS A 26 4.275 7.873 4.062 1.00 0.00 O ATOM 378 CB HIS A 26 1.831 7.245 2.730 1.00 0.00 C ATOM 379 CG HIS A 26 2.500 7.554 1.419 1.00 0.00 C ATOM 380 ND1 HIS A 26 3.137 8.764 1.180 1.00 0.00 N ATOM 381 CD2 HIS A 26 2.642 6.822 0.265 1.00 0.00 C ATOM 382 CE1 HIS A 26 3.627 8.724 -0.074 1.00 0.00 C ATOM 383 NE2 HIS A 26 3.352 7.564 -0.671 1.00 0.00 N ATOM 0 H HIS A 26 1.318 6.613 5.100 1.00 0.00 H new ATOM 0 HA HIS A 26 2.692 5.279 2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.822 6.871 2.557 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.737 8.153 3.326 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.261 5.824 0.109 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.174 9.531 -0.538 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.609 7.281 -1.617 1.00 0.00 H new ATOM 392 N CYS A 27 5.063 5.908 3.478 1.00 0.00 N ATOM 393 CA CYS A 27 6.468 6.364 3.669 1.00 0.00 C ATOM 394 C CYS A 27 6.619 6.982 5.059 1.00 0.00 C ATOM 395 O CYS A 27 7.131 8.073 5.212 1.00 0.00 O ATOM 396 CB CYS A 27 6.814 7.408 2.605 1.00 0.00 C ATOM 397 SG CYS A 27 7.309 6.573 1.078 1.00 0.00 S ATOM 0 H CYS A 27 4.958 4.940 3.173 1.00 0.00 H new ATOM 0 HA CYS A 27 7.143 5.513 3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.954 8.051 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.621 8.050 2.959 1.00 0.00 H new ATOM 0 HG CYS A 27 6.405 5.699 0.749 1.00 0.00 H new ATOM 402 N ASN A 28 6.177 6.294 6.077 1.00 0.00 N ATOM 403 CA ASN A 28 6.296 6.843 7.456 1.00 0.00 C ATOM 404 C ASN A 28 7.617 6.380 8.076 1.00 0.00 C ATOM 405 O ASN A 28 8.249 7.099 8.824 1.00 0.00 O ATOM 406 CB ASN A 28 5.129 6.341 8.307 1.00 0.00 C ATOM 407 CG ASN A 28 5.006 4.823 8.161 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.586 4.238 7.268 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.267 4.156 9.006 1.00 0.00 N ATOM 0 H ASN A 28 5.739 5.375 6.012 1.00 0.00 H new ATOM 0 HA ASN A 28 6.274 7.932 7.417 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.288 6.605 9.353 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.203 6.823 7.994 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.177 3.144 8.916 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.780 4.647 9.756 1.00 0.00 H new ATOM 416 N GLY A 29 8.038 5.182 7.771 1.00 0.00 N ATOM 417 CA GLY A 29 9.324 4.679 8.332 1.00 0.00 C ATOM 418 C GLY A 29 9.122 3.272 8.897 1.00 0.00 C ATOM 419 O GLY A 29 9.821 2.846 9.793 1.00 0.00 O ATOM 0 H GLY A 29 7.547 4.531 7.158 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.090 4.664 7.556 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.677 5.349 9.116 1.00 0.00 H new ATOM 423 N VAL A 30 8.169 2.546 8.378 1.00 0.00 N ATOM 424 CA VAL A 30 7.925 1.166 8.884 1.00 0.00 C ATOM 425 C VAL A 30 7.496 0.266 7.724 1.00 0.00 C ATOM 426 O VAL A 30 6.778 0.681 6.836 1.00 0.00 O ATOM 427 CB VAL A 30 6.820 1.199 9.941 1.00 0.00 C ATOM 428 CG1 VAL A 30 5.479 1.497 9.270 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.747 -0.160 10.643 1.00 0.00 C ATOM 0 H VAL A 30 7.550 2.849 7.626 1.00 0.00 H new ATOM 0 HA VAL A 30 8.840 0.774 9.328 1.00 0.00 H new ATOM 0 HB VAL A 30 7.040 1.977 10.672 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.692 1.520 10.024 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.530 2.463 8.769 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.258 0.720 8.538 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.960 -0.138 11.397 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.527 -0.937 9.910 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.702 -0.374 11.122 1.00 0.00 H new ATOM 439 N ASP A 31 7.929 -0.965 7.725 1.00 0.00 N ATOM 440 CA ASP A 31 7.541 -1.893 6.625 1.00 0.00 C ATOM 441 C ASP A 31 6.193 -2.539 6.954 1.00 0.00 C ATOM 442 O ASP A 31 6.107 -3.436 7.768 1.00 0.00 O ATOM 443 CB ASP A 31 8.606 -2.981 6.477 1.00 0.00 C ATOM 444 CG ASP A 31 9.915 -2.354 5.993 1.00 0.00 C ATOM 445 OD1 ASP A 31 9.876 -1.217 5.552 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.933 -3.020 6.073 1.00 0.00 O ATOM 0 H ASP A 31 8.535 -1.368 8.440 1.00 0.00 H new ATOM 0 HA ASP A 31 7.458 -1.336 5.692 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.763 -3.483 7.432 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.270 -3.739 5.769 1.00 0.00 H new ATOM 451 N ASP A 32 5.142 -2.090 6.327 1.00 0.00 N ATOM 452 CA ASP A 32 3.801 -2.678 6.603 1.00 0.00 C ATOM 453 C ASP A 32 3.311 -3.434 5.366 1.00 0.00 C ATOM 454 O ASP A 32 2.935 -4.587 5.440 1.00 0.00 O ATOM 455 CB ASP A 32 2.813 -1.560 6.941 1.00 0.00 C ATOM 456 CG ASP A 32 3.158 -0.311 6.129 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.137 -0.395 4.912 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.437 0.709 6.737 1.00 0.00 O ATOM 0 H ASP A 32 5.153 -1.341 5.635 1.00 0.00 H new ATOM 0 HA ASP A 32 3.873 -3.366 7.445 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.795 -1.881 6.720 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.852 -1.336 8.007 1.00 0.00 H new ATOM 463 N CYS A 33 3.314 -2.794 4.230 1.00 0.00 N ATOM 464 CA CYS A 33 2.849 -3.477 2.989 1.00 0.00 C ATOM 465 C CYS A 33 3.525 -4.847 2.871 1.00 0.00 C ATOM 466 O CYS A 33 2.886 -5.837 2.572 1.00 0.00 O ATOM 467 CB CYS A 33 3.208 -2.622 1.771 1.00 0.00 C ATOM 468 SG CYS A 33 2.038 -1.249 1.632 1.00 0.00 S ATOM 0 H CYS A 33 3.618 -1.828 4.107 1.00 0.00 H new ATOM 0 HA CYS A 33 1.768 -3.611 3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.224 -2.240 1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.182 -3.229 0.866 1.00 0.00 H new ATOM 473 N GLY A 34 4.807 -4.914 3.106 1.00 0.00 N ATOM 474 CA GLY A 34 5.516 -6.222 3.010 1.00 0.00 C ATOM 475 C GLY A 34 6.826 -6.040 2.243 1.00 0.00 C ATOM 476 O GLY A 34 7.897 -6.299 2.755 1.00 0.00 O ATOM 0 H GLY A 34 5.394 -4.120 3.360 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.718 -6.612 4.008 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.885 -6.953 2.504 1.00 0.00 H new ATOM 480 N ASN A 35 6.751 -5.595 1.019 1.00 0.00 N ATOM 481 CA ASN A 35 7.993 -5.398 0.220 1.00 0.00 C ATOM 482 C ASN A 35 8.513 -3.974 0.428 1.00 0.00 C ATOM 483 O ASN A 35 9.304 -3.715 1.314 1.00 0.00 O ATOM 484 CB ASN A 35 7.687 -5.616 -1.263 1.00 0.00 C ATOM 485 CG ASN A 35 6.360 -4.942 -1.616 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.805 -4.133 -0.755 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 5.824 -5.152 -2.686 1.00 0.00 N flip ATOM 0 H ASN A 35 5.883 -5.359 0.538 1.00 0.00 H new ATOM 0 HA ASN A 35 8.749 -6.113 0.544 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.490 -5.205 -1.875 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.634 -6.683 -1.481 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.258 -5.784 -3.358 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.940 -4.696 -2.912 1.00 0.00 H new ATOM 494 N GLN A 36 8.075 -3.049 -0.381 1.00 0.00 N ATOM 495 CA GLN A 36 8.544 -1.643 -0.230 1.00 0.00 C ATOM 496 C GLN A 36 7.757 -0.740 -1.182 1.00 0.00 C ATOM 497 O GLN A 36 8.206 0.326 -1.555 1.00 0.00 O ATOM 498 CB GLN A 36 10.034 -1.563 -0.565 1.00 0.00 C ATOM 499 CG GLN A 36 10.270 -2.093 -1.980 1.00 0.00 C ATOM 500 CD GLN A 36 9.952 -0.994 -2.997 1.00 0.00 C ATOM 501 OE1 GLN A 36 8.927 -1.031 -3.648 1.00 0.00 O ATOM 502 NE2 GLN A 36 10.795 -0.011 -3.160 1.00 0.00 N ATOM 0 H GLN A 36 7.412 -3.206 -1.140 1.00 0.00 H new ATOM 0 HA GLN A 36 8.386 -1.315 0.797 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.379 -0.532 -0.490 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.611 -2.146 0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.305 -2.417 -2.090 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.642 -2.965 -2.163 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.655 0.019 -2.613 1.00 0.00 H new ATOM 0 HE22 GLN A 36 10.593 0.727 -3.834 1.00 0.00 H new ATOM 511 N ALA A 37 6.587 -1.158 -1.580 1.00 0.00 N ATOM 512 CA ALA A 37 5.775 -0.325 -2.511 1.00 0.00 C ATOM 513 C ALA A 37 5.404 0.992 -1.825 1.00 0.00 C ATOM 514 O ALA A 37 5.548 2.058 -2.390 1.00 0.00 O ATOM 515 CB ALA A 37 4.499 -1.080 -2.889 1.00 0.00 C ATOM 0 H ALA A 37 6.158 -2.040 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 37 6.354 -0.116 -3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.904 -0.471 -3.570 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.762 -2.018 -3.377 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.920 -1.289 -1.990 1.00 0.00 H new ATOM 521 N ASP A 38 4.928 0.928 -0.612 1.00 0.00 N ATOM 522 CA ASP A 38 4.553 2.177 0.109 1.00 0.00 C ATOM 523 C ASP A 38 5.809 3.012 0.367 1.00 0.00 C ATOM 524 O ASP A 38 5.759 4.225 0.419 1.00 0.00 O ATOM 525 CB ASP A 38 3.897 1.817 1.444 1.00 0.00 C ATOM 526 CG ASP A 38 4.821 0.892 2.236 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.747 0.363 1.642 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.589 0.727 3.422 1.00 0.00 O ATOM 0 H ASP A 38 4.782 0.065 -0.089 1.00 0.00 H new ATOM 0 HA ASP A 38 3.852 2.751 -0.497 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.694 2.722 2.017 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.939 1.328 1.270 1.00 0.00 H new ATOM 533 N GLU A 39 6.935 2.375 0.529 1.00 0.00 N ATOM 534 CA GLU A 39 8.193 3.133 0.784 1.00 0.00 C ATOM 535 C GLU A 39 8.805 3.567 -0.550 1.00 0.00 C ATOM 536 O GLU A 39 9.984 3.844 -0.640 1.00 0.00 O ATOM 537 CB GLU A 39 9.184 2.241 1.534 1.00 0.00 C ATOM 538 CG GLU A 39 8.575 1.813 2.870 1.00 0.00 C ATOM 539 CD GLU A 39 8.286 3.052 3.721 1.00 0.00 C ATOM 540 OE1 GLU A 39 9.217 3.790 3.995 1.00 0.00 O ATOM 541 OE2 GLU A 39 7.135 3.242 4.083 1.00 0.00 O ATOM 0 H GLU A 39 7.039 1.361 0.496 1.00 0.00 H new ATOM 0 HA GLU A 39 7.971 4.014 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.425 1.363 0.934 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.117 2.778 1.703 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.655 1.253 2.700 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.259 1.148 3.397 1.00 0.00 H new ATOM 548 N ASP A 40 8.014 3.629 -1.585 1.00 0.00 N ATOM 549 CA ASP A 40 8.551 4.043 -2.911 1.00 0.00 C ATOM 550 C ASP A 40 9.001 5.504 -2.844 1.00 0.00 C ATOM 551 O ASP A 40 8.890 6.151 -1.823 1.00 0.00 O ATOM 552 CB ASP A 40 7.461 3.893 -3.974 1.00 0.00 C ATOM 553 CG ASP A 40 6.271 4.784 -3.614 1.00 0.00 C ATOM 554 OD1 ASP A 40 6.402 5.569 -2.690 1.00 0.00 O ATOM 555 OD2 ASP A 40 5.248 4.665 -4.269 1.00 0.00 O ATOM 0 H ASP A 40 7.018 3.411 -1.570 1.00 0.00 H new ATOM 0 HA ASP A 40 9.400 3.412 -3.172 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.853 4.169 -4.953 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.143 2.852 -4.040 1.00 0.00 H new