USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 24 GLN : amide:sc= -0.374 X(o=-1.8,f=-1.9) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.45 X(o=-1.8,f=-1.7!) USER MOD Set 2.1: A 15 CYS SG : rot 141:sc= -1.68 USER MOD Set 2.2: A 18 CYS SG : rot -50:sc= -0.693 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.861 K(o=-5.7,f=-7.3) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.46 X(o=-5.7,f=-6.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.393 K(o=-0.39,f=-1.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.613 11.192 -5.232 1.00 0.00 N ATOM 125 CA PRO A 12 -9.237 10.640 -6.536 1.00 0.00 C ATOM 126 C PRO A 12 -8.215 9.515 -6.416 1.00 0.00 C ATOM 127 O PRO A 12 -7.972 8.778 -7.373 1.00 0.00 O ATOM 128 CB PRO A 12 -8.628 11.839 -7.267 1.00 0.00 C ATOM 129 CG PRO A 12 -8.141 12.737 -6.182 1.00 0.00 C ATOM 130 CD PRO A 12 -9.098 12.558 -5.036 1.00 0.00 C ATOM 0 HA PRO A 12 -10.089 10.197 -7.052 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.813 11.531 -7.922 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.368 12.339 -7.892 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.125 12.476 -5.886 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.120 13.775 -6.514 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.597 12.664 -4.074 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.899 13.297 -5.062 1.00 0.00 H new ATOM 138 N TYR A 13 -7.618 9.387 -5.236 1.00 0.00 N ATOM 139 CA TYR A 13 -6.621 8.352 -4.992 1.00 0.00 C ATOM 140 C TYR A 13 -7.266 7.101 -4.403 1.00 0.00 C ATOM 141 O TYR A 13 -7.817 7.131 -3.302 1.00 0.00 O ATOM 142 CB TYR A 13 -5.536 8.872 -4.047 1.00 0.00 C ATOM 143 CG TYR A 13 -4.883 10.151 -4.521 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.554 11.365 -4.451 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.593 10.144 -5.039 1.00 0.00 C ATOM 146 CE1 TYR A 13 -4.961 12.535 -4.884 1.00 0.00 C ATOM 147 CE2 TYR A 13 -2.992 11.310 -5.473 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.680 12.502 -5.394 1.00 0.00 C ATOM 149 OH TYR A 13 -3.085 13.666 -5.825 1.00 0.00 O ATOM 0 H TYR A 13 -7.807 9.987 -4.434 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.167 8.089 -5.947 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.973 9.040 -3.063 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.771 8.105 -3.929 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.557 11.395 -4.051 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.052 9.212 -5.103 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.497 13.470 -4.824 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.989 11.288 -5.872 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.183 13.470 -6.154 1.00 0.00 H new ATOM 159 N LYS A 14 -7.193 6.001 -5.144 1.00 0.00 N ATOM 160 CA LYS A 14 -7.767 4.737 -4.698 1.00 0.00 C ATOM 161 C LYS A 14 -6.866 3.566 -5.076 1.00 0.00 C ATOM 162 O LYS A 14 -6.294 3.536 -6.166 1.00 0.00 O ATOM 163 CB LYS A 14 -9.158 4.542 -5.307 1.00 0.00 C ATOM 164 CG LYS A 14 -9.690 3.127 -5.164 1.00 0.00 C ATOM 165 CD LYS A 14 -10.924 2.906 -6.023 1.00 0.00 C ATOM 166 CE LYS A 14 -11.445 1.483 -5.896 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.809 1.337 -6.476 1.00 0.00 N ATOM 0 H LYS A 14 -6.741 5.959 -6.058 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.854 4.769 -3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.854 5.233 -4.831 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.122 4.803 -6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.915 2.415 -5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.933 2.932 -4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.704 3.608 -5.728 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.685 3.115 -7.066 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.761 0.800 -6.400 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.465 1.196 -4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.128 0.353 -6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.467 1.970 -5.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.785 1.586 -7.485 1.00 0.00 H new ATOM 181 N CYS A 15 -6.744 2.603 -4.169 1.00 0.00 N ATOM 182 CA CYS A 15 -5.913 1.428 -4.407 1.00 0.00 C ATOM 183 C CYS A 15 -6.630 0.429 -5.310 1.00 0.00 C ATOM 184 O CYS A 15 -7.742 -0.005 -5.014 1.00 0.00 O ATOM 185 CB CYS A 15 -5.545 0.761 -3.080 1.00 0.00 C ATOM 186 SG CYS A 15 -4.368 -0.620 -3.244 1.00 0.00 S ATOM 0 H CYS A 15 -7.210 2.613 -3.262 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.001 1.753 -4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.118 1.511 -2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.455 0.394 -2.605 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.526 -0.592 -2.254 1.00 0.00 H new ATOM 191 N ASN A 16 -5.984 0.068 -6.414 1.00 0.00 N ATOM 192 CA ASN A 16 -6.559 -0.879 -7.362 1.00 0.00 C ATOM 193 C ASN A 16 -6.181 -2.312 -6.996 1.00 0.00 C ATOM 194 O ASN A 16 -6.355 -3.232 -7.793 1.00 0.00 O ATOM 195 CB ASN A 16 -6.087 -0.563 -8.782 1.00 0.00 C ATOM 196 CG ASN A 16 -6.183 0.916 -9.107 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.256 1.682 -8.845 1.00 0.00 O ATOM 198 ND2 ASN A 16 -7.309 1.323 -9.681 1.00 0.00 N ATOM 0 H ASN A 16 -5.062 0.417 -6.674 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.644 -0.785 -7.318 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.055 -0.892 -8.901 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.686 -1.129 -9.496 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.432 2.306 -9.923 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.051 0.652 -9.880 1.00 0.00 H new ATOM 205 N GLU A 17 -5.663 -2.490 -5.784 1.00 0.00 N ATOM 206 CA GLU A 17 -5.260 -3.810 -5.314 1.00 0.00 C ATOM 207 C GLU A 17 -6.339 -4.424 -4.426 1.00 0.00 C ATOM 208 O GLU A 17 -6.848 -5.509 -4.707 1.00 0.00 O ATOM 209 CB GLU A 17 -3.941 -3.721 -4.544 1.00 0.00 C ATOM 210 CG GLU A 17 -2.879 -2.895 -5.250 1.00 0.00 C ATOM 211 CD GLU A 17 -2.695 -3.298 -6.701 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.651 -3.136 -7.487 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.595 -3.775 -7.049 1.00 0.00 O ATOM 0 H GLU A 17 -5.513 -1.738 -5.111 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.122 -4.451 -6.185 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.132 -3.289 -3.562 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.557 -4.728 -4.380 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.152 -1.841 -5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.931 -3.003 -4.724 1.00 0.00 H new ATOM 220 N CYS A 18 -6.683 -3.721 -3.352 1.00 0.00 N ATOM 221 CA CYS A 18 -7.700 -4.195 -2.421 1.00 0.00 C ATOM 222 C CYS A 18 -8.998 -3.410 -2.588 1.00 0.00 C ATOM 223 O CYS A 18 -10.077 -3.991 -2.698 1.00 0.00 O ATOM 224 CB CYS A 18 -7.199 -4.073 -0.980 1.00 0.00 C ATOM 225 SG CYS A 18 -6.674 -2.392 -0.515 1.00 0.00 S ATOM 0 H CYS A 18 -6.272 -2.821 -3.105 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.899 -5.244 -2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.990 -4.395 -0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.361 -4.756 -0.839 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.861 -1.926 -1.416 1.00 0.00 H new ATOM 230 N GLY A 19 -8.885 -2.086 -2.605 1.00 0.00 N ATOM 231 CA GLY A 19 -10.056 -1.243 -2.759 1.00 0.00 C ATOM 232 C GLY A 19 -10.122 -0.146 -1.715 1.00 0.00 C ATOM 233 O GLY A 19 -11.205 0.233 -1.268 1.00 0.00 O ATOM 0 H GLY A 19 -8.003 -1.582 -2.515 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.049 -0.795 -3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.954 -1.858 -2.693 1.00 0.00 H new ATOM 237 N LYS A 20 -8.960 0.366 -1.322 1.00 0.00 N ATOM 238 CA LYS A 20 -8.889 1.426 -0.324 1.00 0.00 C ATOM 239 C LYS A 20 -8.843 2.798 -0.989 1.00 0.00 C ATOM 240 O LYS A 20 -8.705 2.904 -2.208 1.00 0.00 O ATOM 241 CB LYS A 20 -7.656 1.237 0.564 1.00 0.00 C ATOM 242 CG LYS A 20 -7.883 0.283 1.724 1.00 0.00 C ATOM 243 CD LYS A 20 -6.984 0.615 2.903 1.00 0.00 C ATOM 244 CE LYS A 20 -6.824 -0.576 3.835 1.00 0.00 C ATOM 245 NZ LYS A 20 -8.042 -0.802 4.660 1.00 0.00 N ATOM 0 H LYS A 20 -8.054 0.063 -1.680 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.786 1.370 0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.833 0.865 -0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.349 2.206 0.956 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.926 0.330 2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.694 -0.740 1.398 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.005 0.927 2.539 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.402 1.457 3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.612 -1.470 3.249 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.967 -0.413 4.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.893 -1.622 5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.231 0.041 5.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.855 -0.983 4.037 1.00 0.00 H new ATOM 259 N VAL A 21 -8.959 3.847 -0.180 1.00 0.00 N ATOM 260 CA VAL A 21 -8.928 5.212 -0.691 1.00 0.00 C ATOM 261 C VAL A 21 -8.117 6.123 0.225 1.00 0.00 C ATOM 262 O VAL A 21 -8.037 5.895 1.432 1.00 0.00 O ATOM 263 CB VAL A 21 -10.349 5.787 -0.841 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.331 7.036 -1.710 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.289 4.740 -1.417 1.00 0.00 C ATOM 0 H VAL A 21 -9.075 3.777 0.831 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.454 5.173 -1.672 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.715 6.066 0.147 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.344 7.428 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.692 7.790 -1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.945 6.786 -2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.288 5.163 -1.516 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.929 4.427 -2.397 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.325 3.878 -0.751 1.00 0.00 H new ATOM 275 N PHE A 22 -7.517 7.156 -0.358 1.00 0.00 N ATOM 276 CA PHE A 22 -6.712 8.102 0.406 1.00 0.00 C ATOM 277 C PHE A 22 -6.873 9.518 -0.140 1.00 0.00 C ATOM 278 O PHE A 22 -7.272 9.712 -1.289 1.00 0.00 O ATOM 279 CB PHE A 22 -5.237 7.694 0.370 1.00 0.00 C ATOM 280 CG PHE A 22 -5.011 6.239 0.666 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.192 5.281 -0.319 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.616 5.829 1.930 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.985 3.942 -0.048 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.407 4.491 2.206 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.591 3.546 1.216 1.00 0.00 C ATOM 0 H PHE A 22 -7.573 7.359 -1.356 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.061 8.088 1.438 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.828 7.924 -0.614 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.684 8.294 1.093 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.498 5.584 -1.309 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.470 6.564 2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.131 3.205 -0.824 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.100 4.185 3.195 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.427 2.500 1.429 1.00 0.00 H new ATOM 295 N THR A 23 -6.559 10.506 0.692 1.00 0.00 N ATOM 296 CA THR A 23 -6.670 11.904 0.296 1.00 0.00 C ATOM 297 C THR A 23 -5.445 12.350 -0.494 1.00 0.00 C ATOM 298 O THR A 23 -5.521 13.271 -1.307 1.00 0.00 O ATOM 299 CB THR A 23 -6.841 12.823 1.520 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.895 14.191 1.101 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.695 12.634 2.503 1.00 0.00 C ATOM 0 H THR A 23 -6.225 10.363 1.645 1.00 0.00 H new ATOM 0 HA THR A 23 -7.555 11.985 -0.335 1.00 0.00 H new ATOM 0 HB THR A 23 -7.774 12.558 2.018 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.005 14.769 1.885 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.838 13.293 3.359 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.674 11.598 2.842 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.752 12.875 2.013 1.00 0.00 H new ATOM 309 N GLN A 24 -4.317 11.690 -0.250 1.00 0.00 N ATOM 310 CA GLN A 24 -3.075 12.021 -0.940 1.00 0.00 C ATOM 311 C GLN A 24 -2.446 10.774 -1.553 1.00 0.00 C ATOM 312 O GLN A 24 -2.949 9.665 -1.383 1.00 0.00 O ATOM 313 CB GLN A 24 -2.091 12.681 0.027 1.00 0.00 C ATOM 314 CG GLN A 24 -2.493 14.088 0.438 1.00 0.00 C ATOM 315 CD GLN A 24 -1.756 14.569 1.672 1.00 0.00 C ATOM 316 OE1 GLN A 24 -2.349 14.737 2.738 1.00 0.00 O ATOM 317 NE2 GLN A 24 -0.454 14.793 1.535 1.00 0.00 N ATOM 0 H GLN A 24 -4.237 10.924 0.419 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.308 12.720 -1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.002 12.062 0.920 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.105 12.715 -0.437 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.298 14.773 -0.387 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.566 14.114 0.627 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.002 14.641 0.633 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.094 15.117 2.332 1.00 0.00 H new ATOM 326 N ASN A 25 -1.341 10.966 -2.267 1.00 0.00 N ATOM 327 CA ASN A 25 -0.643 9.857 -2.907 1.00 0.00 C ATOM 328 C ASN A 25 0.290 9.160 -1.921 1.00 0.00 C ATOM 329 O ASN A 25 0.180 7.956 -1.693 1.00 0.00 O ATOM 330 CB ASN A 25 0.154 10.357 -4.114 1.00 0.00 C ATOM 331 CG ASN A 25 1.397 9.527 -4.370 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.352 8.297 -4.343 1.00 0.00 O ATOM 333 ND2 ASN A 25 2.516 10.198 -4.620 1.00 0.00 N ATOM 0 H ASN A 25 -0.910 11.878 -2.417 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.389 9.138 -3.245 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.482 10.337 -4.999 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.441 11.396 -3.951 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.384 9.693 -4.800 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.507 11.218 -4.632 1.00 0.00 H new ATOM 340 N SER A 26 1.207 9.926 -1.340 1.00 0.00 N ATOM 341 CA SER A 26 2.161 9.382 -0.381 1.00 0.00 C ATOM 342 C SER A 26 1.493 8.352 0.525 1.00 0.00 C ATOM 343 O SER A 26 2.085 7.325 0.858 1.00 0.00 O ATOM 344 CB SER A 26 2.764 10.506 0.464 1.00 0.00 C ATOM 345 OG SER A 26 3.652 9.990 1.441 1.00 0.00 O ATOM 0 H SER A 26 1.310 10.925 -1.517 1.00 0.00 H new ATOM 0 HA SER A 26 2.957 8.888 -0.938 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.295 11.205 -0.181 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.966 11.066 0.952 1.00 0.00 H new ATOM 0 HG SER A 26 4.025 10.728 1.967 1.00 0.00 H new ATOM 351 N HIS A 27 0.256 8.635 0.921 1.00 0.00 N ATOM 352 CA HIS A 27 -0.494 7.733 1.788 1.00 0.00 C ATOM 353 C HIS A 27 -0.848 6.443 1.054 1.00 0.00 C ATOM 354 O HIS A 27 -0.800 5.356 1.631 1.00 0.00 O ATOM 355 CB HIS A 27 -1.768 8.415 2.288 1.00 0.00 C ATOM 356 CG HIS A 27 -1.523 9.748 2.927 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.449 10.769 2.916 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.449 10.223 3.600 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.954 11.816 3.553 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.742 11.510 3.978 1.00 0.00 N ATOM 0 H HIS A 27 -0.248 9.481 0.656 1.00 0.00 H new ATOM 0 HA HIS A 27 0.135 7.483 2.642 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.454 8.543 1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.262 7.762 3.007 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.468 9.689 3.802 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.456 12.761 3.701 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.124 12.129 4.502 1.00 0.00 H new ATOM 368 N LEU A 28 -1.204 6.571 -0.219 1.00 0.00 N ATOM 369 CA LEU A 28 -1.567 5.416 -1.032 1.00 0.00 C ATOM 370 C LEU A 28 -0.333 4.596 -1.395 1.00 0.00 C ATOM 371 O LEU A 28 -0.391 3.369 -1.472 1.00 0.00 O ATOM 372 CB LEU A 28 -2.286 5.868 -2.304 1.00 0.00 C ATOM 373 CG LEU A 28 -2.466 4.804 -3.387 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.216 3.602 -2.836 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.196 5.385 -4.589 1.00 0.00 C ATOM 0 H LEU A 28 -1.249 7.463 -0.711 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.239 4.788 -0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.270 6.245 -2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.733 6.704 -2.732 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.479 4.473 -3.711 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.334 2.856 -3.621 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.654 3.171 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.198 3.916 -2.483 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.315 4.614 -5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.177 5.745 -4.280 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.619 6.214 -5.000 1.00 0.00 H new ATOM 387 N ALA A 29 0.783 5.283 -1.615 1.00 0.00 N ATOM 388 CA ALA A 29 2.032 4.619 -1.966 1.00 0.00 C ATOM 389 C ALA A 29 2.537 3.756 -0.815 1.00 0.00 C ATOM 390 O ALA A 29 2.864 2.584 -1.002 1.00 0.00 O ATOM 391 CB ALA A 29 3.084 5.645 -2.359 1.00 0.00 C ATOM 0 H ALA A 29 0.848 6.299 -1.556 1.00 0.00 H new ATOM 0 HA ALA A 29 1.840 3.967 -2.818 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.011 5.134 -2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.732 6.216 -3.218 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.264 6.321 -1.523 1.00 0.00 H new ATOM 397 N ARG A 30 2.598 4.343 0.376 1.00 0.00 N ATOM 398 CA ARG A 30 3.065 3.628 1.557 1.00 0.00 C ATOM 399 C ARG A 30 2.139 2.461 1.888 1.00 0.00 C ATOM 400 O ARG A 30 2.567 1.457 2.460 1.00 0.00 O ATOM 401 CB ARG A 30 3.154 4.578 2.753 1.00 0.00 C ATOM 402 CG ARG A 30 1.829 4.776 3.472 1.00 0.00 C ATOM 403 CD ARG A 30 1.817 6.071 4.269 1.00 0.00 C ATOM 404 NE ARG A 30 0.648 6.168 5.139 1.00 0.00 N ATOM 405 CZ ARG A 30 0.580 5.611 6.343 1.00 0.00 C ATOM 406 NH1 ARG A 30 1.608 4.922 6.818 1.00 0.00 N ATOM 407 NH2 ARG A 30 -0.519 5.743 7.075 1.00 0.00 N ATOM 0 H ARG A 30 2.330 5.312 0.548 1.00 0.00 H new ATOM 0 HA ARG A 30 4.057 3.232 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.887 4.191 3.460 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.521 5.546 2.411 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.017 4.787 2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.647 3.934 4.140 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.723 6.134 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.830 6.918 3.584 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.160 6.692 4.804 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.455 4.818 6.259 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.552 4.496 7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.312 6.272 6.713 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.571 5.315 7.999 1.00 0.00 H new ATOM 421 N HIS A 31 0.868 2.600 1.526 1.00 0.00 N ATOM 422 CA HIS A 31 -0.119 1.558 1.784 1.00 0.00 C ATOM 423 C HIS A 31 0.146 0.331 0.916 1.00 0.00 C ATOM 424 O HIS A 31 0.322 -0.775 1.426 1.00 0.00 O ATOM 425 CB HIS A 31 -1.530 2.086 1.524 1.00 0.00 C ATOM 426 CG HIS A 31 -2.537 1.007 1.270 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.042 0.199 2.268 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.134 0.605 0.124 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.904 -0.654 1.745 1.00 0.00 C ATOM 430 NE2 HIS A 31 -3.979 -0.429 0.446 1.00 0.00 N ATOM 0 H HIS A 31 0.497 3.424 1.053 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.036 1.265 2.831 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.852 2.677 2.382 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.505 2.757 0.666 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.976 1.020 -0.860 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.454 -1.408 2.288 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.568 -0.940 -0.211 1.00 0.00 H new ATOM 438 N ARG A 32 0.172 0.536 -0.397 1.00 0.00 N ATOM 439 CA ARG A 32 0.413 -0.553 -1.335 1.00 0.00 C ATOM 440 C ARG A 32 1.498 -1.490 -0.813 1.00 0.00 C ATOM 441 O ARG A 32 1.507 -2.681 -1.127 1.00 0.00 O ATOM 442 CB ARG A 32 0.820 0.004 -2.701 1.00 0.00 C ATOM 443 CG ARG A 32 -0.294 0.760 -3.407 1.00 0.00 C ATOM 444 CD ARG A 32 0.113 1.166 -4.815 1.00 0.00 C ATOM 445 NE ARG A 32 1.039 2.295 -4.812 1.00 0.00 N ATOM 446 CZ ARG A 32 2.354 2.167 -4.667 1.00 0.00 C ATOM 447 NH1 ARG A 32 2.893 0.966 -4.514 1.00 0.00 N ATOM 448 NH2 ARG A 32 3.131 3.242 -4.675 1.00 0.00 N ATOM 0 H ARG A 32 0.029 1.446 -0.835 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.512 -1.120 -1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.674 0.669 -2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.149 -0.819 -3.336 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.187 0.137 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.553 1.649 -2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.577 0.317 -5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.776 1.428 -5.388 1.00 0.00 H new ATOM 0 HE ARG A 32 0.656 3.233 -4.927 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.298 0.137 -4.507 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.902 0.870 -4.403 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.719 4.168 -4.792 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.140 3.143 -4.564 1.00 0.00 H new ATOM 462 N ARG A 33 2.410 -0.945 -0.014 1.00 0.00 N ATOM 463 CA ARG A 33 3.499 -1.733 0.550 1.00 0.00 C ATOM 464 C ARG A 33 2.981 -3.052 1.115 1.00 0.00 C ATOM 465 O ARG A 33 3.558 -4.112 0.874 1.00 0.00 O ATOM 466 CB ARG A 33 4.214 -0.941 1.647 1.00 0.00 C ATOM 467 CG ARG A 33 4.831 0.358 1.156 1.00 0.00 C ATOM 468 CD ARG A 33 6.095 0.105 0.350 1.00 0.00 C ATOM 469 NE ARG A 33 6.553 1.307 -0.342 1.00 0.00 N ATOM 470 CZ ARG A 33 7.528 1.308 -1.245 1.00 0.00 C ATOM 471 NH1 ARG A 33 8.144 0.178 -1.563 1.00 0.00 N ATOM 472 NH2 ARG A 33 7.888 2.443 -1.831 1.00 0.00 N ATOM 0 H ARG A 33 2.416 0.038 0.257 1.00 0.00 H new ATOM 0 HA ARG A 33 4.206 -1.954 -0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.504 -0.718 2.444 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.996 -1.563 2.082 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.109 0.896 0.542 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.063 0.997 2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.882 -0.253 1.013 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.908 -0.684 -0.379 1.00 0.00 H new ATOM 0 HE ARG A 33 6.100 2.194 -0.120 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.870 -0.696 -1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.892 0.183 -2.257 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.416 3.314 -1.588 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.636 2.444 -2.524 1.00 0.00 H new ATOM 486 N VAL A 34 1.889 -2.978 1.870 1.00 0.00 N ATOM 487 CA VAL A 34 1.292 -4.166 2.469 1.00 0.00 C ATOM 488 C VAL A 34 1.178 -5.296 1.452 1.00 0.00 C ATOM 489 O VAL A 34 1.520 -6.443 1.742 1.00 0.00 O ATOM 490 CB VAL A 34 -0.105 -3.863 3.043 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.031 -2.736 4.061 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.077 -3.520 1.925 1.00 0.00 C ATOM 0 H VAL A 34 1.400 -2.108 2.081 1.00 0.00 H new ATOM 0 HA VAL A 34 1.950 -4.477 3.280 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.472 -4.755 3.551 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.027 -2.536 4.456 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.631 -3.026 4.877 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.356 -1.837 3.581 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.059 -3.309 2.349 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.718 -2.643 1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.152 -4.362 1.237 1.00 0.00 H new ATOM 502 N HIS A 35 0.696 -4.965 0.259 1.00 0.00 N ATOM 503 CA HIS A 35 0.537 -5.952 -0.803 1.00 0.00 C ATOM 504 C HIS A 35 1.884 -6.556 -1.188 1.00 0.00 C ATOM 505 O HIS A 35 2.064 -7.774 -1.155 1.00 0.00 O ATOM 506 CB HIS A 35 -0.118 -5.314 -2.028 1.00 0.00 C ATOM 507 CG HIS A 35 -1.551 -4.935 -1.811 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.604 -5.779 -2.093 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.102 -3.794 -1.335 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.741 -5.173 -1.801 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.464 -3.967 -1.339 1.00 0.00 N ATOM 0 H HIS A 35 0.408 -4.020 0.003 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.106 -6.749 -0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.446 -4.425 -2.310 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.057 -6.009 -2.866 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.569 -2.912 -1.012 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.729 -5.592 -1.920 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.150 -3.277 -1.035 1.00 0.00 H new