USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 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 : no HD1:sc= -2.94! C(o=-6.1!,f=-7.3!) USER MOD Set 1.2: A 27 CYS SG : rot 180:sc= -3.14! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.271 X(o=-0.27,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -4.43! (180deg=-6.58!) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 28 ASN : amide:sc= -6.02! C(o=-6!,f=-12!) USER MOD Single : A 35 ASN :FLIP amide:sc= -2.51! C(o=-12!,f=-2.5!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.144 5.636 1.138 1.00 0.00 N ATOM 110 CA LEU A 9 -11.289 6.831 0.897 1.00 0.00 C ATOM 111 C LEU A 9 -10.295 6.987 2.050 1.00 0.00 C ATOM 112 O LEU A 9 -10.574 6.625 3.175 1.00 0.00 O ATOM 113 CB LEU A 9 -12.169 8.080 0.810 1.00 0.00 C ATOM 114 CG LEU A 9 -12.875 8.112 -0.547 1.00 0.00 C ATOM 115 CD1 LEU A 9 -13.825 6.918 -0.657 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.675 9.412 -0.673 1.00 0.00 C ATOM 0 HA LEU A 9 -10.744 6.705 -0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.904 8.077 1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.561 8.976 0.937 1.00 0.00 H new ATOM 0 HG LEU A 9 -12.133 8.060 -1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.328 6.941 -1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -13.258 5.992 -0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.567 6.969 0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -14.179 9.437 -1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.417 9.462 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.000 10.264 -0.594 1.00 0.00 H new ATOM 128 N GLY A 10 -9.137 7.524 1.778 1.00 0.00 N ATOM 129 CA GLY A 10 -8.125 7.700 2.859 1.00 0.00 C ATOM 130 C GLY A 10 -7.230 6.461 2.927 1.00 0.00 C ATOM 131 O GLY A 10 -6.285 6.408 3.688 1.00 0.00 O ATOM 0 H GLY A 10 -8.848 7.848 0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.522 8.587 2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.623 7.855 3.816 1.00 0.00 H new ATOM 135 N TYR A 11 -7.521 5.463 2.137 1.00 0.00 N ATOM 136 CA TYR A 11 -6.687 4.228 2.158 1.00 0.00 C ATOM 137 C TYR A 11 -6.237 3.891 0.736 1.00 0.00 C ATOM 138 O TYR A 11 -6.897 4.222 -0.230 1.00 0.00 O ATOM 139 CB TYR A 11 -7.509 3.068 2.721 1.00 0.00 C ATOM 140 CG TYR A 11 -7.975 3.409 4.116 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.167 4.120 4.301 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.216 3.015 5.224 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.600 4.437 5.595 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.648 3.331 6.518 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.840 4.043 6.703 1.00 0.00 C ATOM 146 OH TYR A 11 -9.267 4.355 7.978 1.00 0.00 O ATOM 0 H TYR A 11 -8.300 5.450 1.478 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.811 4.392 2.786 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.367 2.871 2.078 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.909 2.158 2.739 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.753 4.424 3.446 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.297 2.467 5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.520 4.985 5.738 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.063 3.026 7.373 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.625 4.007 8.632 1.00 0.00 H new ATOM 156 N PHE A 12 -5.117 3.235 0.598 1.00 0.00 N ATOM 157 CA PHE A 12 -4.624 2.881 -0.764 1.00 0.00 C ATOM 158 C PHE A 12 -3.954 1.506 -0.721 1.00 0.00 C ATOM 159 O PHE A 12 -3.335 1.138 0.257 1.00 0.00 O ATOM 160 CB PHE A 12 -3.610 3.928 -1.228 1.00 0.00 C ATOM 161 CG PHE A 12 -2.385 3.867 -0.347 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.452 4.312 0.978 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.181 3.366 -0.857 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.316 4.255 1.794 1.00 0.00 C ATOM 165 CE2 PHE A 12 -0.045 3.308 -0.041 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.112 3.754 1.284 1.00 0.00 C ATOM 0 H PHE A 12 -4.523 2.929 1.368 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.463 2.856 -1.459 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.334 3.747 -2.267 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.053 4.923 -1.185 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.380 4.699 1.371 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.129 3.024 -1.880 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.368 4.597 2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.883 2.919 -0.434 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.765 3.712 1.913 1.00 0.00 H new ATOM 176 N PRO A 13 -4.082 0.755 -1.780 1.00 0.00 N ATOM 177 CA PRO A 13 -3.475 -0.603 -1.887 1.00 0.00 C ATOM 178 C PRO A 13 -1.954 -0.545 -2.053 1.00 0.00 C ATOM 179 O PRO A 13 -1.422 0.336 -2.699 1.00 0.00 O ATOM 180 CB PRO A 13 -4.137 -1.201 -3.152 1.00 0.00 C ATOM 181 CG PRO A 13 -4.524 -0.016 -3.974 1.00 0.00 C ATOM 182 CD PRO A 13 -4.822 1.123 -2.998 1.00 0.00 C ATOM 0 HA PRO A 13 -3.642 -1.195 -0.987 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.446 -1.849 -3.692 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.007 -1.806 -2.895 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.720 0.260 -4.656 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.398 -0.239 -4.586 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.489 2.083 -3.392 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.891 1.212 -2.804 1.00 0.00 H new ATOM 190 N CYS A 14 -1.249 -1.478 -1.473 1.00 0.00 N ATOM 191 CA CYS A 14 0.236 -1.480 -1.603 1.00 0.00 C ATOM 192 C CYS A 14 0.620 -1.666 -3.072 1.00 0.00 C ATOM 193 O CYS A 14 1.657 -1.213 -3.514 1.00 0.00 O ATOM 194 CB CYS A 14 0.819 -2.627 -0.775 1.00 0.00 C ATOM 195 SG CYS A 14 0.591 -2.277 0.986 1.00 0.00 S ATOM 0 H CYS A 14 -1.637 -2.239 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 14 0.633 -0.532 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.328 -3.565 -1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.879 -2.749 -0.998 1.00 0.00 H new ATOM 200 N GLY A 15 -0.209 -2.327 -3.833 1.00 0.00 N ATOM 201 CA GLY A 15 0.109 -2.540 -5.274 1.00 0.00 C ATOM 202 C GLY A 15 -0.534 -3.842 -5.753 1.00 0.00 C ATOM 203 O GLY A 15 -1.733 -3.925 -5.930 1.00 0.00 O ATOM 0 H GLY A 15 -1.093 -2.729 -3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.258 -1.702 -5.866 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.189 -2.582 -5.416 1.00 0.00 H new ATOM 207 N ASN A 16 0.253 -4.861 -5.964 1.00 0.00 N ATOM 208 CA ASN A 16 -0.315 -6.160 -6.422 1.00 0.00 C ATOM 209 C ASN A 16 -0.746 -6.985 -5.207 1.00 0.00 C ATOM 210 O ASN A 16 -1.101 -8.140 -5.324 1.00 0.00 O ATOM 211 CB ASN A 16 0.744 -6.930 -7.213 1.00 0.00 C ATOM 212 CG ASN A 16 1.222 -6.080 -8.390 1.00 0.00 C ATOM 213 OD1 ASN A 16 2.406 -5.984 -8.645 1.00 0.00 O ATOM 214 ND2 ASN A 16 0.344 -5.452 -9.124 1.00 0.00 N ATOM 0 H ASN A 16 1.265 -4.850 -5.839 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.179 -5.974 -7.060 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.585 -7.180 -6.566 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.330 -7.871 -7.575 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.652 -4.881 -9.911 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.650 -5.532 -8.910 1.00 0.00 H new ATOM 221 N ILE A 17 -0.716 -6.399 -4.041 1.00 0.00 N ATOM 222 CA ILE A 17 -1.120 -7.151 -2.820 1.00 0.00 C ATOM 223 C ILE A 17 -2.532 -6.730 -2.407 1.00 0.00 C ATOM 224 O ILE A 17 -2.894 -5.573 -2.486 1.00 0.00 O ATOM 225 CB ILE A 17 -0.143 -6.841 -1.684 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.292 -7.003 -2.190 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.386 -7.807 -0.523 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.270 -6.767 -1.037 1.00 0.00 C ATOM 0 H ILE A 17 -0.429 -5.433 -3.882 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.106 -8.221 -3.030 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.296 -5.817 -1.342 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.433 -8.002 -2.602 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.487 -6.296 -2.996 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.310 -7.586 0.286 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.409 -7.693 -0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.233 -8.831 -0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.292 -6.882 -1.398 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.135 -5.759 -0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.081 -7.492 -0.245 1.00 0.00 H new ATOM 240 N THR A 18 -3.333 -7.662 -1.967 1.00 0.00 N ATOM 241 CA THR A 18 -4.719 -7.313 -1.545 1.00 0.00 C ATOM 242 C THR A 18 -4.694 -6.746 -0.125 1.00 0.00 C ATOM 243 O THR A 18 -5.254 -7.314 0.791 1.00 0.00 O ATOM 244 CB THR A 18 -5.593 -8.570 -1.577 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.392 -9.253 -2.807 1.00 0.00 O ATOM 246 CG2 THR A 18 -7.065 -8.175 -1.444 1.00 0.00 C ATOM 0 H THR A 18 -3.088 -8.648 -1.882 1.00 0.00 H new ATOM 0 HA THR A 18 -5.129 -6.567 -2.226 1.00 0.00 H new ATOM 0 HB THR A 18 -5.320 -9.224 -0.749 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.949 -10.059 -2.829 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.686 -9.071 -1.467 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.218 -7.652 -0.500 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.342 -7.520 -2.270 1.00 0.00 H new ATOM 254 N LYS A 19 -4.048 -5.629 0.066 1.00 0.00 N ATOM 255 CA LYS A 19 -3.981 -5.030 1.429 1.00 0.00 C ATOM 256 C LYS A 19 -4.028 -3.505 1.317 1.00 0.00 C ATOM 257 O LYS A 19 -3.317 -2.908 0.533 1.00 0.00 O ATOM 258 CB LYS A 19 -2.678 -5.452 2.109 1.00 0.00 C ATOM 259 CG LYS A 19 -2.708 -5.027 3.579 1.00 0.00 C ATOM 260 CD LYS A 19 -1.329 -5.249 4.203 1.00 0.00 C ATOM 261 CE LYS A 19 -1.440 -5.175 5.727 1.00 0.00 C ATOM 262 NZ LYS A 19 -2.487 -4.182 6.100 1.00 0.00 N ATOM 0 H LYS A 19 -3.564 -5.105 -0.663 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.828 -5.378 2.021 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.550 -6.532 2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.827 -4.994 1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.990 -3.977 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.460 -5.602 4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.935 -6.220 3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.629 -4.495 3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.692 -6.155 6.132 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.481 -4.888 6.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.332 -3.865 7.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.435 -3.365 5.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.426 -4.622 6.024 1.00 0.00 H new ATOM 276 N CYS A 20 -4.860 -2.869 2.096 1.00 0.00 N ATOM 277 CA CYS A 20 -4.951 -1.383 2.034 1.00 0.00 C ATOM 278 C CYS A 20 -4.506 -0.786 3.377 1.00 0.00 C ATOM 279 O CYS A 20 -4.767 -1.329 4.431 1.00 0.00 O ATOM 280 CB CYS A 20 -6.392 -0.972 1.727 1.00 0.00 C ATOM 281 SG CYS A 20 -6.604 -0.802 -0.063 1.00 0.00 S ATOM 0 H CYS A 20 -5.480 -3.314 2.772 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.299 -1.008 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.085 -1.718 2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.626 -0.030 2.223 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.829 -0.455 -0.324 1.00 0.00 H new ATOM 286 N LEU A 21 -3.841 0.335 3.338 1.00 0.00 N ATOM 287 CA LEU A 21 -3.386 0.976 4.605 1.00 0.00 C ATOM 288 C LEU A 21 -3.635 2.483 4.530 1.00 0.00 C ATOM 289 O LEU A 21 -3.596 3.075 3.470 1.00 0.00 O ATOM 290 CB LEU A 21 -1.891 0.713 4.800 1.00 0.00 C ATOM 291 CG LEU A 21 -1.662 -0.779 5.047 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.160 -1.067 5.076 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.281 -1.172 6.390 1.00 0.00 C ATOM 0 H LEU A 21 -3.593 0.835 2.485 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.940 0.558 5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.336 1.036 3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.516 1.294 5.643 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.127 -1.356 4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.003 -2.130 5.252 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.283 -0.785 4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.306 -0.491 5.876 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.119 -2.235 6.568 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.814 -0.595 7.188 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.351 -0.966 6.371 1.00 0.00 H new ATOM 305 N PRO A 22 -3.891 3.095 5.655 1.00 0.00 N ATOM 306 CA PRO A 22 -4.157 4.561 5.734 1.00 0.00 C ATOM 307 C PRO A 22 -2.940 5.393 5.318 1.00 0.00 C ATOM 308 O PRO A 22 -1.813 4.946 5.399 1.00 0.00 O ATOM 309 CB PRO A 22 -4.512 4.798 7.217 1.00 0.00 C ATOM 310 CG PRO A 22 -3.955 3.624 7.953 1.00 0.00 C ATOM 311 CD PRO A 22 -3.954 2.452 6.974 1.00 0.00 C ATOM 0 HA PRO A 22 -4.951 4.867 5.053 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.079 5.730 7.580 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.591 4.872 7.355 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.946 3.833 8.307 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.560 3.395 8.830 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.101 1.794 7.139 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.852 1.843 7.079 1.00 0.00 H new ATOM 319 N GLN A 23 -3.160 6.600 4.872 1.00 0.00 N ATOM 320 CA GLN A 23 -2.019 7.456 4.444 1.00 0.00 C ATOM 321 C GLN A 23 -1.057 7.651 5.618 1.00 0.00 C ATOM 322 O GLN A 23 0.106 7.955 5.436 1.00 0.00 O ATOM 323 CB GLN A 23 -2.547 8.818 3.985 1.00 0.00 C ATOM 324 CG GLN A 23 -3.414 8.635 2.738 1.00 0.00 C ATOM 325 CD GLN A 23 -3.870 10.004 2.229 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.570 11.075 2.912 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -4.506 10.100 1.198 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.081 7.030 4.786 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.493 6.974 3.620 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.130 9.281 4.781 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.715 9.488 3.768 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.850 8.116 1.963 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.280 8.015 2.971 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.741 9.263 0.664 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.805 11.017 0.867 1.00 0.00 H new ATOM 336 N LEU A 24 -1.531 7.479 6.821 1.00 0.00 N ATOM 337 CA LEU A 24 -0.644 7.659 8.004 1.00 0.00 C ATOM 338 C LEU A 24 0.558 6.719 7.890 1.00 0.00 C ATOM 339 O LEU A 24 1.660 7.057 8.273 1.00 0.00 O ATOM 340 CB LEU A 24 -1.424 7.336 9.281 1.00 0.00 C ATOM 341 CG LEU A 24 -2.286 8.536 9.671 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.259 8.859 8.537 1.00 0.00 C ATOM 343 CD2 LEU A 24 -3.075 8.205 10.940 1.00 0.00 C ATOM 0 H LEU A 24 -2.494 7.222 7.036 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.295 8.691 8.042 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.053 6.459 9.124 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.734 7.093 10.089 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.645 9.398 9.854 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.873 9.715 8.817 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.698 9.095 7.633 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.901 7.998 8.352 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.690 9.060 11.219 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.715 7.342 10.756 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.382 7.977 11.750 1.00 0.00 H new ATOM 355 N LEU A 25 0.354 5.542 7.365 1.00 0.00 N ATOM 356 CA LEU A 25 1.484 4.580 7.234 1.00 0.00 C ATOM 357 C LEU A 25 2.142 4.747 5.863 1.00 0.00 C ATOM 358 O LEU A 25 3.048 4.019 5.505 1.00 0.00 O ATOM 359 CB LEU A 25 0.955 3.150 7.374 1.00 0.00 C ATOM 360 CG LEU A 25 0.165 3.023 8.678 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.371 1.598 8.813 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.082 3.337 9.861 1.00 0.00 C ATOM 0 H LEU A 25 -0.545 5.205 7.021 1.00 0.00 H new ATOM 0 HA LEU A 25 2.219 4.775 8.015 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.318 2.902 6.525 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.784 2.442 7.368 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.669 3.725 8.668 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.934 1.507 9.742 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.024 1.374 7.970 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.462 0.895 8.824 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.520 3.247 10.791 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.916 2.635 9.871 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.464 4.353 9.765 1.00 0.00 H new ATOM 374 N HIS A 26 1.698 5.702 5.093 1.00 0.00 N ATOM 375 CA HIS A 26 2.299 5.913 3.745 1.00 0.00 C ATOM 376 C HIS A 26 3.590 6.723 3.886 1.00 0.00 C ATOM 377 O HIS A 26 3.604 7.791 4.464 1.00 0.00 O ATOM 378 CB HIS A 26 1.313 6.677 2.859 1.00 0.00 C ATOM 379 CG HIS A 26 1.964 6.993 1.542 1.00 0.00 C ATOM 380 ND1 HIS A 26 1.923 8.263 0.980 1.00 0.00 N ATOM 381 CD2 HIS A 26 2.676 6.217 0.661 1.00 0.00 C ATOM 382 CE1 HIS A 26 2.593 8.212 -0.186 1.00 0.00 C ATOM 383 NE2 HIS A 26 3.070 6.990 -0.425 1.00 0.00 N ATOM 0 H HIS A 26 0.945 6.345 5.338 1.00 0.00 H new ATOM 0 HA HIS A 26 2.521 4.947 3.291 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.414 6.081 2.699 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.001 7.597 3.353 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.896 5.168 0.792 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.728 9.056 -0.846 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.611 6.686 -1.235 1.00 0.00 H new ATOM 392 N CYS A 27 4.675 6.222 3.361 1.00 0.00 N ATOM 393 CA CYS A 27 5.961 6.968 3.457 1.00 0.00 C ATOM 394 C CYS A 27 6.231 7.332 4.919 1.00 0.00 C ATOM 395 O CYS A 27 6.873 8.320 5.214 1.00 0.00 O ATOM 396 CB CYS A 27 5.873 8.245 2.621 1.00 0.00 C ATOM 397 SG CYS A 27 5.565 7.814 0.890 1.00 0.00 S ATOM 0 H CYS A 27 4.726 5.329 2.870 1.00 0.00 H new ATOM 0 HA CYS A 27 6.772 6.344 3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.073 8.883 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.800 8.813 2.706 1.00 0.00 H new ATOM 0 HG CYS A 27 5.488 8.900 0.180 1.00 0.00 H new ATOM 402 N ASN A 28 5.745 6.541 5.836 1.00 0.00 N ATOM 403 CA ASN A 28 5.976 6.840 7.277 1.00 0.00 C ATOM 404 C ASN A 28 7.288 6.195 7.727 1.00 0.00 C ATOM 405 O ASN A 28 7.635 6.217 8.892 1.00 0.00 O ATOM 406 CB ASN A 28 4.820 6.278 8.107 1.00 0.00 C ATOM 407 CG ASN A 28 4.902 4.752 8.129 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.623 4.158 7.351 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.189 4.084 8.995 1.00 0.00 N ATOM 0 H ASN A 28 5.198 5.701 5.649 1.00 0.00 H new ATOM 0 HA ASN A 28 6.034 7.919 7.419 1.00 0.00 H new ATOM 0 HB2 ASN A 28 4.864 6.670 9.123 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.867 6.595 7.684 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.237 3.065 9.018 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.584 4.581 9.649 1.00 0.00 H new ATOM 416 N GLY A 29 8.022 5.621 6.813 1.00 0.00 N ATOM 417 CA GLY A 29 9.317 4.985 7.187 1.00 0.00 C ATOM 418 C GLY A 29 9.051 3.738 8.032 1.00 0.00 C ATOM 419 O GLY A 29 9.719 3.490 9.016 1.00 0.00 O ATOM 0 H GLY A 29 7.781 5.565 5.824 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.874 4.716 6.290 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.932 5.690 7.745 1.00 0.00 H new ATOM 423 N VAL A 30 8.080 2.952 7.658 1.00 0.00 N ATOM 424 CA VAL A 30 7.773 1.723 8.442 1.00 0.00 C ATOM 425 C VAL A 30 7.470 0.569 7.484 1.00 0.00 C ATOM 426 O VAL A 30 6.822 0.744 6.471 1.00 0.00 O ATOM 427 CB VAL A 30 6.556 1.977 9.334 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.311 0.758 10.224 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.817 3.204 10.211 1.00 0.00 C ATOM 0 H VAL A 30 7.486 3.107 6.844 1.00 0.00 H new ATOM 0 HA VAL A 30 8.631 1.465 9.063 1.00 0.00 H new ATOM 0 HB VAL A 30 5.679 2.153 8.711 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.444 0.940 10.859 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.127 -0.117 9.600 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.187 0.581 10.848 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.951 3.387 10.847 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.694 3.026 10.833 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.992 4.074 9.577 1.00 0.00 H new ATOM 439 N ASP A 31 7.936 -0.610 7.795 1.00 0.00 N ATOM 440 CA ASP A 31 7.668 -1.775 6.907 1.00 0.00 C ATOM 441 C ASP A 31 6.259 -2.309 7.176 1.00 0.00 C ATOM 442 O ASP A 31 5.931 -2.691 8.282 1.00 0.00 O ATOM 443 CB ASP A 31 8.692 -2.876 7.186 1.00 0.00 C ATOM 444 CG ASP A 31 10.088 -2.386 6.794 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.171 -1.394 6.091 1.00 0.00 O ATOM 446 OD2 ASP A 31 11.051 -3.014 7.205 1.00 0.00 O ATOM 0 H ASP A 31 8.491 -0.816 8.626 1.00 0.00 H new ATOM 0 HA ASP A 31 7.745 -1.462 5.866 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.673 -3.146 8.242 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.439 -3.774 6.623 1.00 0.00 H new ATOM 451 N ASP A 32 5.425 -2.340 6.173 1.00 0.00 N ATOM 452 CA ASP A 32 4.038 -2.846 6.373 1.00 0.00 C ATOM 453 C ASP A 32 3.587 -3.604 5.122 1.00 0.00 C ATOM 454 O ASP A 32 3.144 -4.733 5.196 1.00 0.00 O ATOM 455 CB ASP A 32 3.096 -1.667 6.623 1.00 0.00 C ATOM 456 CG ASP A 32 3.585 -0.448 5.839 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.931 -0.613 4.681 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.604 0.630 6.410 1.00 0.00 O ATOM 0 H ASP A 32 5.644 -2.037 5.224 1.00 0.00 H new ATOM 0 HA ASP A 32 4.016 -3.517 7.232 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.082 -1.927 6.317 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.059 -1.437 7.688 1.00 0.00 H new ATOM 463 N CYS A 33 3.697 -2.992 3.976 1.00 0.00 N ATOM 464 CA CYS A 33 3.280 -3.680 2.722 1.00 0.00 C ATOM 465 C CYS A 33 4.100 -4.961 2.549 1.00 0.00 C ATOM 466 O CYS A 33 3.704 -5.878 1.857 1.00 0.00 O ATOM 467 CB CYS A 33 3.530 -2.757 1.526 1.00 0.00 C ATOM 468 SG CYS A 33 2.325 -1.406 1.546 1.00 0.00 S ATOM 0 H CYS A 33 4.057 -2.046 3.853 1.00 0.00 H new ATOM 0 HA CYS A 33 2.220 -3.927 2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.543 -2.356 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.447 -3.319 0.596 1.00 0.00 H new ATOM 473 N GLY A 34 5.246 -5.029 3.170 1.00 0.00 N ATOM 474 CA GLY A 34 6.095 -6.247 3.037 1.00 0.00 C ATOM 475 C GLY A 34 7.132 -6.029 1.932 1.00 0.00 C ATOM 476 O GLY A 34 8.319 -6.175 2.145 1.00 0.00 O ATOM 0 H GLY A 34 5.631 -4.294 3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.594 -6.460 3.982 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.474 -7.112 2.802 1.00 0.00 H new ATOM 480 N ASN A 35 6.692 -5.684 0.754 1.00 0.00 N ATOM 481 CA ASN A 35 7.654 -5.451 -0.360 1.00 0.00 C ATOM 482 C ASN A 35 8.088 -3.984 -0.361 1.00 0.00 C ATOM 483 O ASN A 35 8.668 -3.499 -1.313 1.00 0.00 O ATOM 484 CB ASN A 35 6.980 -5.784 -1.694 1.00 0.00 C ATOM 485 CG ASN A 35 5.767 -4.874 -1.894 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.406 -4.068 -0.934 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 5.140 -4.898 -2.935 1.00 0.00 N flip ATOM 0 H ASN A 35 5.709 -5.553 0.514 1.00 0.00 H new ATOM 0 HA ASN A 35 8.528 -6.088 -0.225 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.686 -5.652 -2.514 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.670 -6.829 -1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.422 -5.528 -3.686 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.332 -4.288 -3.058 1.00 0.00 H new ATOM 494 N GLN A 36 7.812 -3.275 0.698 1.00 0.00 N ATOM 495 CA GLN A 36 8.207 -1.839 0.759 1.00 0.00 C ATOM 496 C GLN A 36 7.680 -1.114 -0.481 1.00 0.00 C ATOM 497 O GLN A 36 8.304 -0.208 -0.994 1.00 0.00 O ATOM 498 CB GLN A 36 9.732 -1.730 0.803 1.00 0.00 C ATOM 499 CG GLN A 36 10.257 -2.424 2.063 1.00 0.00 C ATOM 500 CD GLN A 36 11.783 -2.325 2.101 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.413 -2.077 1.093 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.408 -2.511 3.231 1.00 0.00 N ATOM 0 H GLN A 36 7.330 -3.628 1.525 1.00 0.00 H new ATOM 0 HA GLN A 36 7.785 -1.384 1.655 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.166 -2.189 -0.085 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.033 -0.682 0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.829 -1.960 2.952 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.949 -3.470 2.070 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.879 -2.719 4.078 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.425 -2.448 3.267 1.00 0.00 H new ATOM 511 N ALA A 37 6.534 -1.508 -0.967 1.00 0.00 N ATOM 512 CA ALA A 37 5.967 -0.841 -2.172 1.00 0.00 C ATOM 513 C ALA A 37 5.505 0.570 -1.804 1.00 0.00 C ATOM 514 O ALA A 37 5.515 1.471 -2.620 1.00 0.00 O ATOM 515 CB ALA A 37 4.776 -1.649 -2.690 1.00 0.00 C ATOM 0 H ALA A 37 5.967 -2.263 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 37 6.731 -0.783 -2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.361 -1.161 -3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.105 -2.654 -2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.012 -1.708 -1.915 1.00 0.00 H new ATOM 521 N ASP A 38 5.099 0.772 -0.579 1.00 0.00 N ATOM 522 CA ASP A 38 4.628 2.123 -0.164 1.00 0.00 C ATOM 523 C ASP A 38 5.834 3.018 0.125 1.00 0.00 C ATOM 524 O ASP A 38 5.771 4.223 -0.011 1.00 0.00 O ATOM 525 CB ASP A 38 3.772 1.997 1.099 1.00 0.00 C ATOM 526 CG ASP A 38 4.570 1.277 2.187 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.625 0.753 1.872 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.110 1.260 3.318 1.00 0.00 O ATOM 0 H ASP A 38 5.074 0.060 0.151 1.00 0.00 H new ATOM 0 HA ASP A 38 4.034 2.563 -0.965 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.471 2.985 1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.858 1.445 0.878 1.00 0.00 H new ATOM 533 N GLU A 39 6.934 2.438 0.523 1.00 0.00 N ATOM 534 CA GLU A 39 8.138 3.258 0.834 1.00 0.00 C ATOM 535 C GLU A 39 8.907 3.546 -0.457 1.00 0.00 C ATOM 536 O GLU A 39 9.536 4.575 -0.600 1.00 0.00 O ATOM 537 CB GLU A 39 9.040 2.493 1.805 1.00 0.00 C ATOM 538 CG GLU A 39 8.327 2.336 3.149 1.00 0.00 C ATOM 539 CD GLU A 39 8.069 3.716 3.755 1.00 0.00 C ATOM 540 OE1 GLU A 39 9.020 4.467 3.895 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.924 4.000 4.068 1.00 0.00 O ATOM 0 H GLU A 39 7.050 1.432 0.646 1.00 0.00 H new ATOM 0 HA GLU A 39 7.829 4.198 1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.285 1.513 1.395 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.981 3.026 1.941 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.385 1.805 3.013 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.935 1.737 3.827 1.00 0.00 H new ATOM 548 N ASP A 40 8.861 2.644 -1.399 1.00 0.00 N ATOM 549 CA ASP A 40 9.600 2.861 -2.675 1.00 0.00 C ATOM 550 C ASP A 40 8.701 3.607 -3.664 1.00 0.00 C ATOM 551 O ASP A 40 8.579 3.230 -4.812 1.00 0.00 O ATOM 552 CB ASP A 40 10.000 1.509 -3.269 1.00 0.00 C ATOM 553 CG ASP A 40 8.742 0.698 -3.587 1.00 0.00 C ATOM 554 OD1 ASP A 40 7.666 1.272 -3.550 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.875 -0.484 -3.861 1.00 0.00 O ATOM 0 H ASP A 40 8.344 1.767 -1.340 1.00 0.00 H new ATOM 0 HA ASP A 40 10.495 3.451 -2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.588 1.658 -4.175 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.629 0.963 -2.566 1.00 0.00 H new