USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 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 180:sc= -1.03 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.84 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -1.64 F(o=-4.8,f=-3.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.237 X(o=-3.7,f=-3.9) 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=-0.48) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= 0.337 (180deg=-0.98!) USER MOD Single : A 23 THR OG1 : rot -44:sc= 0.974 USER MOD Single : A 24 GLN : amide:sc= -0.141 K(o=-0.14,f=-2.1!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.384 11.130 -5.026 1.00 0.00 N ATOM 125 CA PRO A 12 -9.097 10.498 -6.318 1.00 0.00 C ATOM 126 C PRO A 12 -8.112 9.341 -6.191 1.00 0.00 C ATOM 127 O PRO A 12 -8.008 8.501 -7.085 1.00 0.00 O ATOM 128 CB PRO A 12 -8.486 11.634 -7.141 1.00 0.00 C ATOM 129 CG PRO A 12 -7.910 12.566 -6.131 1.00 0.00 C ATOM 130 CD PRO A 12 -8.810 12.482 -4.929 1.00 0.00 C ATOM 0 HA PRO A 12 -9.990 10.062 -6.766 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.719 11.263 -7.820 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.240 12.130 -7.753 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.889 12.282 -5.875 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.870 13.584 -6.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.254 12.617 -4.001 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.584 13.250 -4.952 1.00 0.00 H new ATOM 138 N TYR A 13 -7.391 9.304 -5.076 1.00 0.00 N ATOM 139 CA TYR A 13 -6.412 8.251 -4.834 1.00 0.00 C ATOM 140 C TYR A 13 -7.084 7.000 -4.276 1.00 0.00 C ATOM 141 O TYR A 13 -7.506 6.970 -3.120 1.00 0.00 O ATOM 142 CB TYR A 13 -5.334 8.740 -3.865 1.00 0.00 C ATOM 143 CG TYR A 13 -4.822 10.127 -4.179 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.781 10.317 -5.080 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.378 11.248 -3.576 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.309 11.582 -5.370 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.913 12.517 -3.861 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.878 12.679 -4.758 1.00 0.00 C ATOM 149 OH TYR A 13 -3.412 13.942 -5.044 1.00 0.00 O ATOM 0 H TYR A 13 -7.466 9.991 -4.326 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.947 7.997 -5.786 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.737 8.731 -2.852 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.498 8.041 -3.882 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.333 9.460 -5.562 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.188 11.125 -2.872 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.499 11.711 -6.072 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.358 13.378 -3.384 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.921 14.603 -4.530 1.00 0.00 H new ATOM 159 N LYS A 14 -7.178 5.967 -5.106 1.00 0.00 N ATOM 160 CA LYS A 14 -7.796 4.711 -4.698 1.00 0.00 C ATOM 161 C LYS A 14 -6.923 3.523 -5.088 1.00 0.00 C ATOM 162 O LYS A 14 -6.311 3.513 -6.156 1.00 0.00 O ATOM 163 CB LYS A 14 -9.181 4.570 -5.335 1.00 0.00 C ATOM 164 CG LYS A 14 -9.719 3.149 -5.313 1.00 0.00 C ATOM 165 CD LYS A 14 -11.188 3.103 -5.696 1.00 0.00 C ATOM 166 CE LYS A 14 -11.638 1.684 -6.009 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.205 1.251 -7.366 1.00 0.00 N ATOM 0 H LYS A 14 -6.834 5.975 -6.066 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.901 4.722 -3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.880 5.222 -4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.134 4.916 -6.368 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.143 2.530 -6.001 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.588 2.725 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.790 3.506 -4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.359 3.740 -6.564 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.231 1.001 -5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.724 1.623 -5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.531 0.279 -7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.614 1.887 -8.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.167 1.284 -7.426 1.00 0.00 H new ATOM 181 N CYS A 15 -6.870 2.522 -4.216 1.00 0.00 N ATOM 182 CA CYS A 15 -6.073 1.328 -4.468 1.00 0.00 C ATOM 183 C CYS A 15 -6.837 0.338 -5.343 1.00 0.00 C ATOM 184 O CYS A 15 -7.964 -0.041 -5.029 1.00 0.00 O ATOM 185 CB CYS A 15 -5.681 0.661 -3.148 1.00 0.00 C ATOM 186 SG CYS A 15 -4.566 -0.766 -3.337 1.00 0.00 S ATOM 0 H CYS A 15 -7.370 2.514 -3.327 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.169 1.631 -4.996 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.201 1.401 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.586 0.336 -2.635 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.291 -1.260 -2.166 1.00 0.00 H new ATOM 191 N ASN A 16 -6.214 -0.076 -6.442 1.00 0.00 N ATOM 192 CA ASN A 16 -6.835 -1.021 -7.363 1.00 0.00 C ATOM 193 C ASN A 16 -6.456 -2.455 -7.008 1.00 0.00 C ATOM 194 O ASN A 16 -6.635 -3.371 -7.810 1.00 0.00 O ATOM 195 CB ASN A 16 -6.418 -0.712 -8.802 1.00 0.00 C ATOM 196 CG ASN A 16 -7.071 0.549 -9.335 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.898 1.633 -8.780 1.00 0.00 O ATOM 198 ND2 ASN A 16 -7.826 0.410 -10.419 1.00 0.00 N ATOM 0 H ASN A 16 -5.280 0.228 -6.716 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.917 -0.918 -7.276 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.334 -0.604 -8.848 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.682 -1.553 -9.443 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.291 1.222 -10.824 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.941 -0.509 -10.846 1.00 0.00 H new ATOM 205 N GLU A 17 -5.931 -2.641 -5.801 1.00 0.00 N ATOM 206 CA GLU A 17 -5.526 -3.965 -5.341 1.00 0.00 C ATOM 207 C GLU A 17 -6.558 -4.545 -4.378 1.00 0.00 C ATOM 208 O GLU A 17 -7.015 -5.676 -4.548 1.00 0.00 O ATOM 209 CB GLU A 17 -4.158 -3.895 -4.658 1.00 0.00 C ATOM 210 CG GLU A 17 -3.145 -3.048 -5.410 1.00 0.00 C ATOM 211 CD GLU A 17 -2.957 -3.500 -6.846 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.354 -4.574 -7.054 1.00 0.00 O ATOM 213 OE2 GLU A 17 -3.413 -2.782 -7.759 1.00 0.00 O ATOM 0 H GLU A 17 -5.776 -1.893 -5.125 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.457 -4.619 -6.210 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.283 -3.491 -3.654 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.764 -4.905 -4.548 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.469 -2.007 -5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.187 -3.089 -4.892 1.00 0.00 H new ATOM 220 N CYS A 18 -6.920 -3.763 -3.366 1.00 0.00 N ATOM 221 CA CYS A 18 -7.896 -4.198 -2.374 1.00 0.00 C ATOM 222 C CYS A 18 -9.202 -3.423 -2.521 1.00 0.00 C ATOM 223 O CYS A 18 -10.286 -4.006 -2.523 1.00 0.00 O ATOM 224 CB CYS A 18 -7.337 -4.014 -0.962 1.00 0.00 C ATOM 225 SG CYS A 18 -6.879 -2.296 -0.562 1.00 0.00 S ATOM 0 H CYS A 18 -6.552 -2.824 -3.212 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.100 -5.256 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.079 -4.358 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.459 -4.650 -0.844 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.113 -1.822 -1.499 1.00 0.00 H new ATOM 230 N GLY A 19 -9.090 -2.103 -2.644 1.00 0.00 N ATOM 231 CA GLY A 19 -10.269 -1.269 -2.789 1.00 0.00 C ATOM 232 C GLY A 19 -10.337 -0.174 -1.744 1.00 0.00 C ATOM 233 O GLY A 19 -11.421 0.201 -1.295 1.00 0.00 O ATOM 0 H GLY A 19 -8.204 -1.597 -2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.272 -0.820 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.161 -1.891 -2.717 1.00 0.00 H new ATOM 237 N LYS A 20 -9.176 0.342 -1.354 1.00 0.00 N ATOM 238 CA LYS A 20 -9.107 1.401 -0.355 1.00 0.00 C ATOM 239 C LYS A 20 -8.958 2.767 -1.018 1.00 0.00 C ATOM 240 O LYS A 20 -8.811 2.863 -2.237 1.00 0.00 O ATOM 241 CB LYS A 20 -7.935 1.156 0.598 1.00 0.00 C ATOM 242 CG LYS A 20 -8.246 0.158 1.701 1.00 0.00 C ATOM 243 CD LYS A 20 -7.125 0.090 2.724 1.00 0.00 C ATOM 244 CE LYS A 20 -7.327 1.104 3.840 1.00 0.00 C ATOM 245 NZ LYS A 20 -6.952 2.480 3.414 1.00 0.00 N ATOM 0 H LYS A 20 -8.270 0.043 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.038 1.391 0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.080 0.797 0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.640 2.103 1.049 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.175 0.440 2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.403 -0.829 1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.077 -0.913 3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.170 0.274 2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.370 1.093 4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.729 0.816 4.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.661 3.034 4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.164 2.431 2.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.769 2.938 2.962 1.00 0.00 H new ATOM 259 N VAL A 21 -8.996 3.820 -0.209 1.00 0.00 N ATOM 260 CA VAL A 21 -8.863 5.180 -0.718 1.00 0.00 C ATOM 261 C VAL A 21 -8.039 6.044 0.231 1.00 0.00 C ATOM 262 O VAL A 21 -7.971 5.776 1.431 1.00 0.00 O ATOM 263 CB VAL A 21 -10.240 5.838 -0.928 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.107 7.098 -1.770 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.206 4.856 -1.573 1.00 0.00 C ATOM 0 H VAL A 21 -9.118 3.758 0.802 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.352 5.110 -1.678 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.641 6.121 0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.090 7.549 -1.908 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.451 7.806 -1.264 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.685 6.843 -2.742 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.174 5.337 -1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.813 4.541 -2.540 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.324 3.985 -0.928 1.00 0.00 H new ATOM 275 N PHE A 22 -7.415 7.083 -0.315 1.00 0.00 N ATOM 276 CA PHE A 22 -6.595 7.986 0.483 1.00 0.00 C ATOM 277 C PHE A 22 -6.710 9.420 -0.028 1.00 0.00 C ATOM 278 O PHE A 22 -6.978 9.652 -1.207 1.00 0.00 O ATOM 279 CB PHE A 22 -5.131 7.540 0.455 1.00 0.00 C ATOM 280 CG PHE A 22 -4.942 6.087 0.788 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.028 5.120 -0.201 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.677 5.689 2.088 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.854 3.783 0.103 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.502 4.354 2.397 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.590 3.399 1.403 1.00 0.00 C ATOM 0 H PHE A 22 -7.462 7.320 -1.306 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.958 7.954 1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.719 7.735 -0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.562 8.144 1.162 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.233 5.414 -1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.606 6.431 2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.925 3.038 -0.676 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.297 4.057 3.415 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.453 2.355 1.642 1.00 0.00 H new ATOM 295 N THR A 23 -6.508 10.380 0.870 1.00 0.00 N ATOM 296 CA THR A 23 -6.591 11.790 0.512 1.00 0.00 C ATOM 297 C THR A 23 -5.228 12.333 0.097 1.00 0.00 C ATOM 298 O THR A 23 -5.043 13.544 -0.022 1.00 0.00 O ATOM 299 CB THR A 23 -7.134 12.635 1.680 1.00 0.00 C ATOM 300 OG1 THR A 23 -7.309 13.993 1.262 1.00 0.00 O ATOM 301 CG2 THR A 23 -6.188 12.583 2.870 1.00 0.00 C ATOM 0 H THR A 23 -6.286 10.206 1.850 1.00 0.00 H new ATOM 0 HA THR A 23 -7.280 11.863 -0.330 1.00 0.00 H new ATOM 0 HB THR A 23 -8.096 12.222 1.982 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.526 14.280 0.748 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.592 13.187 3.683 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.080 11.551 3.204 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.213 12.974 2.577 1.00 0.00 H new ATOM 309 N GLN A 24 -4.278 11.430 -0.121 1.00 0.00 N ATOM 310 CA GLN A 24 -2.932 11.821 -0.523 1.00 0.00 C ATOM 311 C GLN A 24 -2.233 10.684 -1.262 1.00 0.00 C ATOM 312 O GLN A 24 -2.435 9.511 -0.950 1.00 0.00 O ATOM 313 CB GLN A 24 -2.110 12.230 0.701 1.00 0.00 C ATOM 314 CG GLN A 24 -2.505 13.582 1.273 1.00 0.00 C ATOM 315 CD GLN A 24 -1.367 14.257 2.013 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.256 13.730 2.082 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.638 15.430 2.573 1.00 0.00 N ATOM 0 H GLN A 24 -4.415 10.424 -0.026 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.015 12.673 -1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.222 11.470 1.475 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.055 12.254 0.429 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.842 14.230 0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.349 13.453 1.951 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.573 15.830 2.491 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.912 15.931 3.085 1.00 0.00 H new ATOM 326 N ASN A 25 -1.410 11.040 -2.243 1.00 0.00 N ATOM 327 CA ASN A 25 -0.682 10.049 -3.027 1.00 0.00 C ATOM 328 C ASN A 25 0.348 9.324 -2.166 1.00 0.00 C ATOM 329 O ASN A 25 0.663 8.159 -2.406 1.00 0.00 O ATOM 330 CB ASN A 25 0.011 10.718 -4.216 1.00 0.00 C ATOM 331 CG ASN A 25 0.756 9.724 -5.086 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.984 9.649 -5.049 1.00 0.00 O ATOM 333 ND2 ASN A 25 0.014 8.955 -5.874 1.00 0.00 N ATOM 0 H ASN A 25 -1.231 12.007 -2.514 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.399 9.317 -3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.732 11.239 -4.820 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.709 11.471 -3.850 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.459 8.267 -6.482 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.001 9.052 -5.872 1.00 0.00 H new ATOM 340 N SER A 26 0.870 10.023 -1.163 1.00 0.00 N ATOM 341 CA SER A 26 1.867 9.447 -0.268 1.00 0.00 C ATOM 342 C SER A 26 1.292 8.256 0.492 1.00 0.00 C ATOM 343 O SER A 26 1.855 7.161 0.471 1.00 0.00 O ATOM 344 CB SER A 26 2.366 10.503 0.720 1.00 0.00 C ATOM 345 OG SER A 26 2.841 11.653 0.041 1.00 0.00 O ATOM 0 H SER A 26 0.619 10.988 -0.950 1.00 0.00 H new ATOM 0 HA SER A 26 2.705 9.100 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.558 10.784 1.396 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.164 10.084 1.333 1.00 0.00 H new ATOM 0 HG SER A 26 3.153 12.313 0.695 1.00 0.00 H new ATOM 351 N HIS A 27 0.165 8.477 1.162 1.00 0.00 N ATOM 352 CA HIS A 27 -0.488 7.422 1.929 1.00 0.00 C ATOM 353 C HIS A 27 -0.787 6.215 1.046 1.00 0.00 C ATOM 354 O HIS A 27 -0.612 5.069 1.463 1.00 0.00 O ATOM 355 CB HIS A 27 -1.782 7.944 2.554 1.00 0.00 C ATOM 356 CG HIS A 27 -1.608 9.225 3.311 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.612 10.159 3.450 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.537 9.723 3.973 1.00 0.00 C ATOM 359 CE1 HIS A 27 -2.166 11.178 4.164 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.910 10.938 4.494 1.00 0.00 N ATOM 0 H HIS A 27 -0.315 9.377 1.189 1.00 0.00 H new ATOM 0 HA HIS A 27 0.191 7.110 2.723 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.521 8.094 1.767 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.183 7.186 3.227 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.430 9.253 4.073 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.733 12.058 4.432 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.314 11.555 5.046 1.00 0.00 H new ATOM 368 N LEU A 28 -1.239 6.478 -0.175 1.00 0.00 N ATOM 369 CA LEU A 28 -1.563 5.413 -1.117 1.00 0.00 C ATOM 370 C LEU A 28 -0.306 4.663 -1.545 1.00 0.00 C ATOM 371 O LEU A 28 -0.327 3.445 -1.720 1.00 0.00 O ATOM 372 CB LEU A 28 -2.270 5.989 -2.346 1.00 0.00 C ATOM 373 CG LEU A 28 -2.414 5.046 -3.541 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.165 3.786 -3.139 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.122 5.747 -4.691 1.00 0.00 C ATOM 0 H LEU A 28 -1.389 7.420 -0.536 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.230 4.711 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.265 6.318 -2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.725 6.875 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.417 4.759 -3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.258 3.127 -4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.618 3.273 -2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.158 4.054 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.216 5.061 -5.533 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.114 6.064 -4.369 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.544 6.619 -4.996 1.00 0.00 H new ATOM 387 N ALA A 29 0.789 5.398 -1.710 1.00 0.00 N ATOM 388 CA ALA A 29 2.056 4.802 -2.112 1.00 0.00 C ATOM 389 C ALA A 29 2.612 3.900 -1.015 1.00 0.00 C ATOM 390 O ALA A 29 2.995 2.759 -1.272 1.00 0.00 O ATOM 391 CB ALA A 29 3.062 5.888 -2.464 1.00 0.00 C ATOM 0 H ALA A 29 0.823 6.408 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 29 1.876 4.188 -2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.004 5.428 -2.763 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.675 6.490 -3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.228 6.525 -1.595 1.00 0.00 H new ATOM 397 N ARG A 30 2.653 4.419 0.208 1.00 0.00 N ATOM 398 CA ARG A 30 3.163 3.661 1.343 1.00 0.00 C ATOM 399 C ARG A 30 2.255 2.476 1.658 1.00 0.00 C ATOM 400 O ARG A 30 2.720 1.423 2.097 1.00 0.00 O ATOM 401 CB ARG A 30 3.286 4.563 2.572 1.00 0.00 C ATOM 402 CG ARG A 30 1.951 4.910 3.210 1.00 0.00 C ATOM 403 CD ARG A 30 2.130 5.805 4.426 1.00 0.00 C ATOM 404 NE ARG A 30 2.945 5.171 5.458 1.00 0.00 N ATOM 405 CZ ARG A 30 2.909 5.518 6.740 1.00 0.00 C ATOM 406 NH1 ARG A 30 2.101 6.489 7.144 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.681 4.894 7.620 1.00 0.00 N ATOM 0 H ARG A 30 2.339 5.362 0.438 1.00 0.00 H new ATOM 0 HA ARG A 30 4.150 3.281 1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.915 4.070 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.793 5.485 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.316 5.411 2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.438 3.994 3.503 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.596 6.742 4.121 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.153 6.055 4.839 1.00 0.00 H new ATOM 0 HE ARG A 30 3.577 4.420 5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.506 6.971 6.470 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.075 6.754 8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.303 4.147 7.313 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.652 5.162 8.604 1.00 0.00 H new ATOM 421 N HIS A 31 0.957 2.655 1.431 1.00 0.00 N ATOM 422 CA HIS A 31 -0.016 1.600 1.690 1.00 0.00 C ATOM 423 C HIS A 31 0.245 0.389 0.800 1.00 0.00 C ATOM 424 O HIS A 31 0.303 -0.744 1.279 1.00 0.00 O ATOM 425 CB HIS A 31 -1.436 2.120 1.461 1.00 0.00 C ATOM 426 CG HIS A 31 -2.441 1.034 1.229 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.162 0.714 0.129 1.00 0.00 N flip ATOM 428 CD2 HIS A 31 -2.806 0.126 2.201 1.00 0.00 C flip ATOM 429 CE1 HIS A 31 -3.939 -0.370 0.452 1.00 0.00 C flip ATOM 430 NE2 HIS A 31 -3.705 -0.706 1.708 1.00 0.00 N flip ATOM 0 H HIS A 31 0.555 3.520 1.069 1.00 0.00 H new ATOM 0 HA HIS A 31 0.087 1.292 2.731 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.742 2.709 2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.434 2.792 0.603 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.417 0.100 3.208 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.630 -0.868 -0.213 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.144 -1.477 2.211 1.00 0.00 H new ATOM 438 N ARG A 32 0.400 0.636 -0.496 1.00 0.00 N ATOM 439 CA ARG A 32 0.653 -0.435 -1.453 1.00 0.00 C ATOM 440 C ARG A 32 1.603 -1.475 -0.866 1.00 0.00 C ATOM 441 O ARG A 32 1.548 -2.652 -1.225 1.00 0.00 O ATOM 442 CB ARG A 32 1.240 0.135 -2.746 1.00 0.00 C ATOM 443 CG ARG A 32 0.206 0.791 -3.646 1.00 0.00 C ATOM 444 CD ARG A 32 0.822 1.252 -4.958 1.00 0.00 C ATOM 445 NE ARG A 32 1.019 0.144 -5.889 1.00 0.00 N ATOM 446 CZ ARG A 32 1.874 0.182 -6.905 1.00 0.00 C ATOM 447 NH1 ARG A 32 2.607 1.266 -7.119 1.00 0.00 N ATOM 448 NH2 ARG A 32 1.998 -0.867 -7.709 1.00 0.00 N ATOM 0 H ARG A 32 0.355 1.568 -0.908 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.297 -0.920 -1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.008 0.867 -2.495 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.732 -0.667 -3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.601 0.087 -3.849 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.237 1.644 -3.132 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.178 2.001 -5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.780 1.733 -4.760 1.00 0.00 H new ATOM 0 HE ARG A 32 0.470 -0.705 -5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.515 2.074 -6.503 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.263 1.292 -7.900 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.437 -1.703 -7.547 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.655 -0.837 -8.489 1.00 0.00 H new ATOM 462 N ARG A 33 2.472 -1.033 0.036 1.00 0.00 N ATOM 463 CA ARG A 33 3.435 -1.925 0.671 1.00 0.00 C ATOM 464 C ARG A 33 2.736 -3.140 1.273 1.00 0.00 C ATOM 465 O ARG A 33 3.159 -4.278 1.069 1.00 0.00 O ATOM 466 CB ARG A 33 4.213 -1.181 1.757 1.00 0.00 C ATOM 467 CG ARG A 33 5.138 -0.104 1.215 1.00 0.00 C ATOM 468 CD ARG A 33 6.291 -0.705 0.426 1.00 0.00 C ATOM 469 NE ARG A 33 7.417 0.217 0.313 1.00 0.00 N ATOM 470 CZ ARG A 33 8.207 0.541 1.330 1.00 0.00 C ATOM 471 NH1 ARG A 33 7.995 0.020 2.531 1.00 0.00 N ATOM 472 NH2 ARG A 33 9.212 1.388 1.148 1.00 0.00 N ATOM 0 H ARG A 33 2.529 -0.062 0.344 1.00 0.00 H new ATOM 0 HA ARG A 33 4.131 -2.270 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.506 -0.725 2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.801 -1.900 2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.573 0.574 0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.531 0.489 2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.622 -1.623 0.911 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.945 -0.978 -0.571 1.00 0.00 H new ATOM 0 HE ARG A 33 7.608 0.636 -0.597 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.224 -0.631 2.675 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.603 0.271 3.310 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.379 1.791 0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.818 1.636 1.930 1.00 0.00 H new ATOM 486 N VAL A 34 1.662 -2.891 2.016 1.00 0.00 N ATOM 487 CA VAL A 34 0.903 -3.964 2.647 1.00 0.00 C ATOM 488 C VAL A 34 0.682 -5.122 1.681 1.00 0.00 C ATOM 489 O VAL A 34 0.440 -6.255 2.099 1.00 0.00 O ATOM 490 CB VAL A 34 -0.463 -3.463 3.153 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.280 -2.321 4.141 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.338 -3.034 1.985 1.00 0.00 C ATOM 0 H VAL A 34 1.298 -1.955 2.196 1.00 0.00 H new ATOM 0 HA VAL A 34 1.491 -4.311 3.497 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.963 -4.282 3.670 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.256 -1.980 4.488 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.307 -2.667 4.992 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.240 -1.497 3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.299 -2.683 2.360 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.846 -2.230 1.438 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.496 -3.882 1.318 1.00 0.00 H new ATOM 502 N HIS A 35 0.766 -4.831 0.387 1.00 0.00 N ATOM 503 CA HIS A 35 0.576 -5.849 -0.640 1.00 0.00 C ATOM 504 C HIS A 35 1.915 -6.431 -1.083 1.00 0.00 C ATOM 505 O HIS A 35 2.193 -7.611 -0.870 1.00 0.00 O ATOM 506 CB HIS A 35 -0.160 -5.259 -1.843 1.00 0.00 C ATOM 507 CG HIS A 35 -1.573 -4.860 -1.544 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.581 -5.773 -1.320 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.142 -3.637 -1.432 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.710 -5.129 -1.084 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.471 -3.831 -1.145 1.00 0.00 N ATOM 0 H HIS A 35 0.964 -3.898 0.025 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.026 -6.652 -0.214 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.387 -4.387 -2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.161 -5.989 -2.652 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.644 -2.686 -1.547 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.666 -5.586 -0.876 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.161 -3.093 -1.002 1.00 0.00 H new