USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 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 15 CYS SG : rot 168:sc= -1.54 USER MOD Set 1.2: A 18 CYS SG : rot -160:sc= -0.707 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -109:sc= 0.38 (180deg=-0.0836) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.34 K(o=-6.6,f=-7.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.38 K(o=-6.6,f=-7.5!) 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= -0.0216 K(o=-0.022,f=-1.8) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 25 ASN : amide:sc= -1.79 X(o=-1.8,f=-2.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0826 X(o=-0.083,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.483 10.920 -5.501 1.00 0.00 N ATOM 125 CA PRO A 12 -8.810 10.474 -6.725 1.00 0.00 C ATOM 126 C PRO A 12 -7.797 9.366 -6.458 1.00 0.00 C ATOM 127 O PRO A 12 -7.446 8.603 -7.359 1.00 0.00 O ATOM 128 CB PRO A 12 -8.103 11.737 -7.222 1.00 0.00 C ATOM 129 CG PRO A 12 -7.900 12.563 -5.998 1.00 0.00 C ATOM 130 CD PRO A 12 -9.076 12.278 -5.106 1.00 0.00 C ATOM 0 HA PRO A 12 -9.511 10.051 -7.445 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.153 11.497 -7.700 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.707 12.265 -7.960 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.964 12.304 -5.504 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.847 13.623 -6.247 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.801 12.325 -4.052 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.880 12.999 -5.258 1.00 0.00 H new ATOM 138 N TYR A 13 -7.330 9.284 -5.217 1.00 0.00 N ATOM 139 CA TYR A 13 -6.355 8.270 -4.833 1.00 0.00 C ATOM 140 C TYR A 13 -7.047 7.040 -4.254 1.00 0.00 C ATOM 141 O TYR A 13 -7.560 7.070 -3.135 1.00 0.00 O ATOM 142 CB TYR A 13 -5.369 8.842 -3.813 1.00 0.00 C ATOM 143 CG TYR A 13 -4.734 10.143 -4.249 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.552 10.152 -4.979 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.316 11.364 -3.929 1.00 0.00 C ATOM 146 CE1 TYR A 13 -2.968 11.339 -5.378 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.740 12.555 -4.326 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.566 12.537 -5.049 1.00 0.00 C ATOM 149 OH TYR A 13 -2.988 13.722 -5.445 1.00 0.00 O ATOM 0 H TYR A 13 -7.611 9.907 -4.460 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.809 7.970 -5.727 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.888 9.000 -2.867 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.584 8.108 -3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.082 9.215 -5.239 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.234 11.382 -3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.048 11.328 -5.944 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.207 13.495 -4.072 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.535 14.473 -5.134 1.00 0.00 H new ATOM 159 N LYS A 14 -7.058 5.958 -5.024 1.00 0.00 N ATOM 160 CA LYS A 14 -7.685 4.715 -4.590 1.00 0.00 C ATOM 161 C LYS A 14 -6.806 3.515 -4.928 1.00 0.00 C ATOM 162 O LYS A 14 -6.158 3.482 -5.975 1.00 0.00 O ATOM 163 CB LYS A 14 -9.058 4.555 -5.246 1.00 0.00 C ATOM 164 CG LYS A 14 -9.680 3.187 -5.030 1.00 0.00 C ATOM 165 CD LYS A 14 -11.140 3.165 -5.452 1.00 0.00 C ATOM 166 CE LYS A 14 -11.792 1.829 -5.132 1.00 0.00 C ATOM 167 NZ LYS A 14 -13.248 1.833 -5.445 1.00 0.00 N ATOM 0 H LYS A 14 -6.639 5.916 -5.953 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.809 4.759 -3.508 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.731 5.317 -4.852 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.963 4.737 -6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.125 2.440 -5.598 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.600 2.912 -3.978 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.679 3.965 -4.944 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.214 3.360 -6.522 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.301 1.040 -5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.648 1.598 -4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.656 0.905 -5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.722 2.569 -4.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.385 2.028 -6.457 1.00 0.00 H new ATOM 181 N CYS A 15 -6.788 2.530 -4.037 1.00 0.00 N ATOM 182 CA CYS A 15 -5.990 1.327 -4.241 1.00 0.00 C ATOM 183 C CYS A 15 -6.749 0.308 -5.085 1.00 0.00 C ATOM 184 O CYS A 15 -7.861 -0.091 -4.744 1.00 0.00 O ATOM 185 CB CYS A 15 -5.609 0.708 -2.894 1.00 0.00 C ATOM 186 SG CYS A 15 -4.396 -0.646 -3.015 1.00 0.00 S ATOM 0 H CYS A 15 -7.318 2.541 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.082 1.609 -4.773 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.204 1.488 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.511 0.332 -2.411 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.938 -0.925 -1.831 1.00 0.00 H new ATOM 191 N ASN A 16 -6.137 -0.110 -6.189 1.00 0.00 N ATOM 192 CA ASN A 16 -6.755 -1.083 -7.083 1.00 0.00 C ATOM 193 C ASN A 16 -6.494 -2.507 -6.601 1.00 0.00 C ATOM 194 O ASN A 16 -7.022 -3.468 -7.160 1.00 0.00 O ATOM 195 CB ASN A 16 -6.221 -0.909 -8.506 1.00 0.00 C ATOM 196 CG ASN A 16 -6.673 0.393 -9.138 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.213 1.269 -8.462 1.00 0.00 O ATOM 198 ND2 ASN A 16 -6.453 0.526 -10.441 1.00 0.00 N ATOM 0 H ASN A 16 -5.215 0.210 -6.486 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.831 -0.909 -7.081 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.132 -0.942 -8.489 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.556 -1.744 -9.121 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.735 1.381 -10.921 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.002 -0.226 -10.961 1.00 0.00 H new ATOM 205 N GLU A 17 -5.677 -2.633 -5.559 1.00 0.00 N ATOM 206 CA GLU A 17 -5.347 -3.940 -5.003 1.00 0.00 C ATOM 207 C GLU A 17 -6.482 -4.460 -4.126 1.00 0.00 C ATOM 208 O GLU A 17 -7.058 -5.514 -4.398 1.00 0.00 O ATOM 209 CB GLU A 17 -4.054 -3.859 -4.187 1.00 0.00 C ATOM 210 CG GLU A 17 -2.933 -3.118 -4.896 1.00 0.00 C ATOM 211 CD GLU A 17 -2.812 -3.502 -6.358 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.635 -3.027 -7.167 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.893 -4.279 -6.692 1.00 0.00 O ATOM 0 H GLU A 17 -5.233 -1.847 -5.084 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.204 -4.634 -5.831 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.263 -3.364 -3.239 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.719 -4.869 -3.952 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.107 -2.045 -4.820 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.990 -3.325 -4.391 1.00 0.00 H new ATOM 220 N CYS A 18 -6.798 -3.715 -3.073 1.00 0.00 N ATOM 221 CA CYS A 18 -7.864 -4.099 -2.155 1.00 0.00 C ATOM 222 C CYS A 18 -9.111 -3.251 -2.383 1.00 0.00 C ATOM 223 O CYS A 18 -10.221 -3.774 -2.481 1.00 0.00 O ATOM 224 CB CYS A 18 -7.393 -3.955 -0.706 1.00 0.00 C ATOM 225 SG CYS A 18 -6.810 -2.283 -0.277 1.00 0.00 S ATOM 0 H CYS A 18 -6.331 -2.841 -2.834 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.116 -5.142 -2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.213 -4.224 -0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.588 -4.667 -0.524 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.060 -2.344 0.783 1.00 0.00 H new ATOM 230 N GLY A 19 -8.921 -1.938 -2.468 1.00 0.00 N ATOM 231 CA GLY A 19 -10.039 -1.039 -2.684 1.00 0.00 C ATOM 232 C GLY A 19 -10.144 0.024 -1.609 1.00 0.00 C ATOM 233 O GLY A 19 -11.244 0.392 -1.195 1.00 0.00 O ATOM 0 H GLY A 19 -8.012 -1.481 -2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.932 -0.559 -3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.964 -1.615 -2.713 1.00 0.00 H new ATOM 237 N LYS A 20 -8.998 0.519 -1.154 1.00 0.00 N ATOM 238 CA LYS A 20 -8.965 1.546 -0.119 1.00 0.00 C ATOM 239 C LYS A 20 -8.640 2.911 -0.718 1.00 0.00 C ATOM 240 O LYS A 20 -7.722 3.042 -1.527 1.00 0.00 O ATOM 241 CB LYS A 20 -7.931 1.187 0.951 1.00 0.00 C ATOM 242 CG LYS A 20 -8.331 0.000 1.809 1.00 0.00 C ATOM 243 CD LYS A 20 -7.232 -0.375 2.789 1.00 0.00 C ATOM 244 CE LYS A 20 -7.681 -1.480 3.733 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.997 -2.739 3.003 1.00 0.00 N ATOM 0 H LYS A 20 -8.079 0.225 -1.486 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.952 1.596 0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.979 0.970 0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.771 2.052 1.594 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.243 0.237 2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.556 -0.853 1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.349 -0.701 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.943 0.503 3.366 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.897 -1.672 4.466 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.561 -1.150 4.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.025 -2.898 3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.669 -2.662 2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.518 -3.538 3.466 1.00 0.00 H new ATOM 259 N VAL A 21 -9.398 3.925 -0.313 1.00 0.00 N ATOM 260 CA VAL A 21 -9.189 5.280 -0.808 1.00 0.00 C ATOM 261 C VAL A 21 -8.358 6.101 0.173 1.00 0.00 C ATOM 262 O VAL A 21 -8.389 5.863 1.380 1.00 0.00 O ATOM 263 CB VAL A 21 -10.528 6.000 -1.057 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.307 7.284 -1.841 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.499 5.082 -1.784 1.00 0.00 C ATOM 0 H VAL A 21 -10.162 3.834 0.356 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.651 5.193 -1.752 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.964 6.262 -0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.264 7.778 -2.007 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.650 7.946 -1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.848 7.049 -2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.440 5.607 -1.952 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.072 4.787 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.682 4.194 -1.179 1.00 0.00 H new ATOM 275 N PHE A 22 -7.616 7.069 -0.355 1.00 0.00 N ATOM 276 CA PHE A 22 -6.776 7.926 0.473 1.00 0.00 C ATOM 277 C PHE A 22 -6.895 9.385 0.043 1.00 0.00 C ATOM 278 O PHE A 22 -7.322 9.682 -1.073 1.00 0.00 O ATOM 279 CB PHE A 22 -5.315 7.476 0.392 1.00 0.00 C ATOM 280 CG PHE A 22 -5.109 6.039 0.778 1.00 0.00 C ATOM 281 CD1 PHE A 22 -4.986 5.676 2.109 1.00 0.00 C ATOM 282 CD2 PHE A 22 -5.037 5.051 -0.191 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.796 4.354 2.468 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.848 3.728 0.161 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.726 3.379 1.492 1.00 0.00 C ATOM 0 H PHE A 22 -7.579 7.279 -1.352 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.119 7.841 1.504 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.952 7.626 -0.625 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.711 8.109 1.043 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.039 6.435 2.876 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.130 5.318 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.703 4.084 3.510 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.796 2.967 -0.604 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.576 2.346 1.769 1.00 0.00 H new ATOM 295 N THR A 23 -6.513 10.292 0.936 1.00 0.00 N ATOM 296 CA THR A 23 -6.578 11.720 0.651 1.00 0.00 C ATOM 297 C THR A 23 -5.345 12.184 -0.117 1.00 0.00 C ATOM 298 O THR A 23 -5.448 12.981 -1.048 1.00 0.00 O ATOM 299 CB THR A 23 -6.704 12.546 1.944 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.802 13.939 1.628 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.509 12.311 2.856 1.00 0.00 C ATOM 0 H THR A 23 -6.155 10.063 1.863 1.00 0.00 H new ATOM 0 HA THR A 23 -7.466 11.880 0.039 1.00 0.00 H new ATOM 0 HB THR A 23 -7.607 12.227 2.465 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.883 14.457 2.456 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.621 12.905 3.763 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.454 11.255 3.119 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.595 12.604 2.340 1.00 0.00 H new ATOM 309 N GLN A 24 -4.182 11.679 0.280 1.00 0.00 N ATOM 310 CA GLN A 24 -2.930 12.042 -0.372 1.00 0.00 C ATOM 311 C GLN A 24 -2.292 10.829 -1.041 1.00 0.00 C ATOM 312 O GLN A 24 -2.588 9.688 -0.690 1.00 0.00 O ATOM 313 CB GLN A 24 -1.959 12.649 0.644 1.00 0.00 C ATOM 314 CG GLN A 24 -2.392 14.012 1.160 1.00 0.00 C ATOM 315 CD GLN A 24 -2.088 15.130 0.182 1.00 0.00 C ATOM 316 OE1 GLN A 24 -2.809 15.327 -0.796 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.016 15.868 0.442 1.00 0.00 N ATOM 0 H GLN A 24 -4.081 11.017 1.050 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.151 12.783 -1.141 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.855 11.967 1.488 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.975 12.740 0.184 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.462 13.995 1.365 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.889 14.215 2.106 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.447 15.669 1.265 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.761 16.635 -0.181 1.00 0.00 H new ATOM 326 N ASN A 25 -1.415 11.085 -2.006 1.00 0.00 N ATOM 327 CA ASN A 25 -0.736 10.013 -2.726 1.00 0.00 C ATOM 328 C ASN A 25 0.177 9.225 -1.791 1.00 0.00 C ATOM 329 O ASN A 25 0.078 8.001 -1.698 1.00 0.00 O ATOM 330 CB ASN A 25 0.078 10.587 -3.888 1.00 0.00 C ATOM 331 CG ASN A 25 1.062 11.649 -3.436 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.699 12.812 -3.259 1.00 0.00 O ATOM 333 ND2 ASN A 25 2.315 11.252 -3.248 1.00 0.00 N ATOM 0 H ASN A 25 -1.158 12.025 -2.308 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.494 9.337 -3.121 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.620 9.780 -4.382 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.600 11.015 -4.627 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.022 11.922 -2.945 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.570 10.277 -3.407 1.00 0.00 H new ATOM 340 N SER A 26 1.064 9.934 -1.102 1.00 0.00 N ATOM 341 CA SER A 26 1.997 9.301 -0.177 1.00 0.00 C ATOM 342 C SER A 26 1.350 8.102 0.511 1.00 0.00 C ATOM 343 O SER A 26 1.830 6.974 0.398 1.00 0.00 O ATOM 344 CB SER A 26 2.473 10.309 0.871 1.00 0.00 C ATOM 345 OG SER A 26 3.295 9.685 1.842 1.00 0.00 O ATOM 0 H SER A 26 1.157 10.948 -1.166 1.00 0.00 H new ATOM 0 HA SER A 26 2.856 8.950 -0.749 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.026 11.112 0.383 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.612 10.766 1.358 1.00 0.00 H new ATOM 0 HG SER A 26 3.588 10.350 2.499 1.00 0.00 H new ATOM 351 N HIS A 27 0.257 8.356 1.224 1.00 0.00 N ATOM 352 CA HIS A 27 -0.457 7.298 1.930 1.00 0.00 C ATOM 353 C HIS A 27 -0.743 6.122 1.002 1.00 0.00 C ATOM 354 O HIS A 27 -0.640 4.961 1.402 1.00 0.00 O ATOM 355 CB HIS A 27 -1.766 7.836 2.509 1.00 0.00 C ATOM 356 CG HIS A 27 -1.582 9.024 3.403 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.450 10.095 3.419 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.623 9.304 4.317 1.00 0.00 C ATOM 359 CE1 HIS A 27 -2.032 10.984 4.303 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.926 10.528 4.862 1.00 0.00 N ATOM 0 H HIS A 27 -0.153 9.284 1.328 1.00 0.00 H new ATOM 0 HA HIS A 27 0.176 6.948 2.746 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.432 8.108 1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.259 7.042 3.070 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.222 8.681 4.570 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.513 11.924 4.530 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.385 11.007 5.582 1.00 0.00 H new ATOM 368 N LEU A 28 -1.103 6.428 -0.239 1.00 0.00 N ATOM 369 CA LEU A 28 -1.406 5.396 -1.225 1.00 0.00 C ATOM 370 C LEU A 28 -0.140 4.653 -1.640 1.00 0.00 C ATOM 371 O LEU A 28 -0.125 3.424 -1.712 1.00 0.00 O ATOM 372 CB LEU A 28 -2.072 6.017 -2.454 1.00 0.00 C ATOM 373 CG LEU A 28 -2.206 5.108 -3.676 1.00 0.00 C ATOM 374 CD1 LEU A 28 -2.985 3.850 -3.323 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.878 5.850 -4.822 1.00 0.00 C ATOM 0 H LEU A 28 -1.192 7.383 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.092 4.682 -0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.067 6.359 -2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.503 6.900 -2.744 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.207 4.814 -3.997 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.070 3.215 -4.205 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.463 3.308 -2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.981 4.124 -2.976 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.965 5.187 -5.683 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.871 6.175 -4.512 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.280 6.720 -5.093 1.00 0.00 H new ATOM 387 N ALA A 29 0.921 5.406 -1.911 1.00 0.00 N ATOM 388 CA ALA A 29 2.192 4.818 -2.314 1.00 0.00 C ATOM 389 C ALA A 29 2.745 3.904 -1.226 1.00 0.00 C ATOM 390 O ALA A 29 3.220 2.804 -1.507 1.00 0.00 O ATOM 391 CB ALA A 29 3.196 5.911 -2.649 1.00 0.00 C ATOM 0 H ALA A 29 0.925 6.425 -1.859 1.00 0.00 H new ATOM 0 HA ALA A 29 2.018 4.214 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.141 5.458 -2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.811 6.521 -3.466 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.356 6.539 -1.772 1.00 0.00 H new ATOM 397 N ARG A 30 2.680 4.368 0.018 1.00 0.00 N ATOM 398 CA ARG A 30 3.176 3.593 1.149 1.00 0.00 C ATOM 399 C ARG A 30 2.229 2.441 1.476 1.00 0.00 C ATOM 400 O ARG A 30 2.666 1.350 1.843 1.00 0.00 O ATOM 401 CB ARG A 30 3.345 4.491 2.376 1.00 0.00 C ATOM 402 CG ARG A 30 2.029 4.971 2.965 1.00 0.00 C ATOM 403 CD ARG A 30 2.241 6.116 3.943 1.00 0.00 C ATOM 404 NE ARG A 30 3.118 5.737 5.048 1.00 0.00 N ATOM 405 CZ ARG A 30 2.691 5.125 6.148 1.00 0.00 C ATOM 406 NH1 ARG A 30 1.408 4.825 6.288 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.550 4.812 7.109 1.00 0.00 N ATOM 0 H ARG A 30 2.289 5.276 0.268 1.00 0.00 H new ATOM 0 HA ARG A 30 4.146 3.178 0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.898 3.946 3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.948 5.357 2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.366 5.295 2.162 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.533 4.144 3.473 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.670 6.968 3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.278 6.438 4.339 1.00 0.00 H new ATOM 0 HE ARG A 30 4.112 5.954 4.971 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.745 5.064 5.551 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.083 4.355 7.133 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.538 5.041 7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.222 4.342 7.953 1.00 0.00 H new ATOM 421 N HIS A 31 0.931 2.692 1.340 1.00 0.00 N ATOM 422 CA HIS A 31 -0.078 1.676 1.620 1.00 0.00 C ATOM 423 C HIS A 31 0.164 0.425 0.782 1.00 0.00 C ATOM 424 O HIS A 31 0.231 -0.685 1.311 1.00 0.00 O ATOM 425 CB HIS A 31 -1.477 2.227 1.343 1.00 0.00 C ATOM 426 CG HIS A 31 -2.536 1.169 1.285 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.945 0.453 2.390 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.272 0.709 0.247 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.886 -0.403 2.033 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.103 -0.267 0.738 1.00 0.00 N ATOM 0 H HIS A 31 0.553 3.590 1.038 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.004 1.406 2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.736 2.946 2.120 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.464 2.769 0.398 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.216 1.047 -0.777 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.392 -1.096 2.689 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.779 -0.801 0.191 1.00 0.00 H new ATOM 438 N ARG A 32 0.295 0.611 -0.527 1.00 0.00 N ATOM 439 CA ARG A 32 0.527 -0.503 -1.438 1.00 0.00 C ATOM 440 C ARG A 32 1.511 -1.502 -0.836 1.00 0.00 C ATOM 441 O ARG A 32 1.423 -2.704 -1.087 1.00 0.00 O ATOM 442 CB ARG A 32 1.059 0.008 -2.778 1.00 0.00 C ATOM 443 CG ARG A 32 0.022 0.759 -3.598 1.00 0.00 C ATOM 444 CD ARG A 32 0.563 1.136 -4.969 1.00 0.00 C ATOM 445 NE ARG A 32 0.436 0.042 -5.928 1.00 0.00 N ATOM 446 CZ ARG A 32 1.206 -0.085 -7.003 1.00 0.00 C ATOM 447 NH1 ARG A 32 2.152 0.809 -7.254 1.00 0.00 N ATOM 448 NH2 ARG A 32 1.030 -1.109 -7.829 1.00 0.00 N ATOM 0 H ARG A 32 0.244 1.523 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.424 -1.009 -1.602 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.910 0.664 -2.595 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.427 -0.837 -3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.869 0.141 -3.714 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.282 1.660 -3.065 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.028 2.009 -5.342 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.612 1.419 -4.879 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.283 -0.663 -5.763 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.290 1.597 -6.621 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.742 0.709 -8.080 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.303 -1.799 -7.638 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.622 -1.206 -8.654 1.00 0.00 H new ATOM 462 N ARG A 33 2.448 -0.995 -0.041 1.00 0.00 N ATOM 463 CA ARG A 33 3.450 -1.842 0.595 1.00 0.00 C ATOM 464 C ARG A 33 2.792 -3.012 1.320 1.00 0.00 C ATOM 465 O ARG A 33 3.206 -4.161 1.170 1.00 0.00 O ATOM 466 CB ARG A 33 4.289 -1.024 1.580 1.00 0.00 C ATOM 467 CG ARG A 33 5.048 0.121 0.929 1.00 0.00 C ATOM 468 CD ARG A 33 6.324 -0.366 0.260 1.00 0.00 C ATOM 469 NE ARG A 33 6.102 -0.741 -1.134 1.00 0.00 N ATOM 470 CZ ARG A 33 6.123 0.125 -2.140 1.00 0.00 C ATOM 471 NH1 ARG A 33 6.355 1.410 -1.909 1.00 0.00 N ATOM 472 NH2 ARG A 33 5.912 -0.293 -3.382 1.00 0.00 N ATOM 0 H ARG A 33 2.534 -0.002 0.178 1.00 0.00 H new ATOM 0 HA ARG A 33 4.101 -2.240 -0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.636 -0.622 2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.000 -1.685 2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.411 0.608 0.190 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.293 0.871 1.681 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.081 0.417 0.309 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.716 -1.223 0.808 1.00 0.00 H new ATOM 0 HE ARG A 33 5.921 -1.722 -1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.518 1.736 -0.956 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.370 2.073 -2.684 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.733 -1.281 -3.564 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.928 0.373 -4.154 1.00 0.00 H new ATOM 486 N VAL A 34 1.764 -2.711 2.108 1.00 0.00 N ATOM 487 CA VAL A 34 1.048 -3.737 2.856 1.00 0.00 C ATOM 488 C VAL A 34 0.795 -4.969 1.995 1.00 0.00 C ATOM 489 O VAL A 34 0.636 -6.077 2.508 1.00 0.00 O ATOM 490 CB VAL A 34 -0.299 -3.209 3.385 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.076 -2.091 4.392 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.174 -2.734 2.234 1.00 0.00 C ATOM 0 H VAL A 34 1.409 -1.765 2.244 1.00 0.00 H new ATOM 0 HA VAL A 34 1.680 -4.011 3.701 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.815 -4.024 3.892 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.039 -1.731 4.755 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.510 -2.468 5.230 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.461 -1.272 3.913 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.122 -2.364 2.626 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.666 -1.933 1.697 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.362 -3.564 1.553 1.00 0.00 H new ATOM 502 N HIS A 35 0.759 -4.769 0.681 1.00 0.00 N ATOM 503 CA HIS A 35 0.527 -5.865 -0.253 1.00 0.00 C ATOM 504 C HIS A 35 1.832 -6.580 -0.587 1.00 0.00 C ATOM 505 O HIS A 35 1.923 -7.805 -0.495 1.00 0.00 O ATOM 506 CB HIS A 35 -0.124 -5.342 -1.534 1.00 0.00 C ATOM 507 CG HIS A 35 -1.532 -4.870 -1.341 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.614 -5.724 -1.308 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.032 -3.624 -1.169 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.719 -5.023 -1.125 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.394 -3.746 -1.038 1.00 0.00 N ATOM 0 H HIS A 35 0.887 -3.859 0.239 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.146 -6.579 0.223 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.475 -4.521 -1.927 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.114 -6.132 -2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.466 -2.705 -1.140 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.719 -5.426 -1.058 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.048 -2.976 -0.897 1.00 0.00 H new