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 163:sc= -1.3 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.984 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 169:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.31! K(o=-5.7!,f=-6.6) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.12 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+ -151:sc= -0.0991 (180deg=-1.13) USER MOD Single : A 16 ASN : amide:sc= -0.704 X(o=-0.7,f=-0.47) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 25 ASN : amide:sc= -0.957 K(o=-0.96,f=-1.6) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.527 X(o=-0.53,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.589 11.141 -5.351 1.00 0.00 N ATOM 125 CA PRO A 12 -9.011 10.636 -6.600 1.00 0.00 C ATOM 126 C PRO A 12 -7.942 9.576 -6.356 1.00 0.00 C ATOM 127 O PRO A 12 -7.523 8.879 -7.280 1.00 0.00 O ATOM 128 CB PRO A 12 -8.391 11.884 -7.234 1.00 0.00 C ATOM 129 CG PRO A 12 -8.109 12.792 -6.087 1.00 0.00 C ATOM 130 CD PRO A 12 -9.194 12.533 -5.078 1.00 0.00 C ATOM 0 HA PRO A 12 -9.757 10.149 -7.227 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.479 11.640 -7.779 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.074 12.347 -7.947 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.125 12.591 -5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.112 13.835 -6.405 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.831 12.655 -4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.031 13.220 -5.203 1.00 0.00 H new ATOM 138 N TYR A 13 -7.506 9.459 -5.107 1.00 0.00 N ATOM 139 CA TYR A 13 -6.485 8.484 -4.742 1.00 0.00 C ATOM 140 C TYR A 13 -7.119 7.201 -4.213 1.00 0.00 C ATOM 141 O TYR A 13 -7.818 7.212 -3.200 1.00 0.00 O ATOM 142 CB TYR A 13 -5.542 9.071 -3.690 1.00 0.00 C ATOM 143 CG TYR A 13 -4.913 10.382 -4.105 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.817 10.409 -4.958 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.413 11.593 -3.643 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.238 11.604 -5.340 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.841 12.792 -4.020 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.754 12.793 -4.868 1.00 0.00 C ATOM 149 OH TYR A 13 -3.181 13.985 -5.245 1.00 0.00 O ATOM 0 H TYR A 13 -7.844 10.027 -4.330 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.914 8.242 -5.638 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.094 9.220 -2.762 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.753 8.350 -3.479 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.410 9.480 -5.329 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.264 11.597 -2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.386 11.607 -6.004 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.243 13.724 -3.652 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.664 14.727 -4.826 1.00 0.00 H new ATOM 159 N LYS A 14 -6.871 6.096 -4.908 1.00 0.00 N ATOM 160 CA LYS A 14 -7.414 4.803 -4.510 1.00 0.00 C ATOM 161 C LYS A 14 -6.440 3.678 -4.842 1.00 0.00 C ATOM 162 O LYS A 14 -5.601 3.811 -5.733 1.00 0.00 O ATOM 163 CB LYS A 14 -8.754 4.554 -5.206 1.00 0.00 C ATOM 164 CG LYS A 14 -9.590 3.471 -4.547 1.00 0.00 C ATOM 165 CD LYS A 14 -10.844 3.167 -5.351 1.00 0.00 C ATOM 166 CE LYS A 14 -10.597 2.069 -6.374 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.023 2.607 -7.638 1.00 0.00 N ATOM 0 H LYS A 14 -6.297 6.070 -5.751 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.569 4.819 -3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.324 5.483 -5.221 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.569 4.277 -6.244 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.995 2.564 -4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.869 3.787 -3.542 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.645 2.864 -4.677 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.180 4.071 -5.859 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.918 1.327 -5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.534 1.557 -6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.310 2.003 -8.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.372 3.574 -7.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.985 2.620 -7.570 1.00 0.00 H new ATOM 181 N CYS A 15 -6.557 2.568 -4.120 1.00 0.00 N ATOM 182 CA CYS A 15 -5.688 1.418 -4.339 1.00 0.00 C ATOM 183 C CYS A 15 -6.311 0.447 -5.338 1.00 0.00 C ATOM 184 O CYS A 15 -7.436 -0.015 -5.151 1.00 0.00 O ATOM 185 CB CYS A 15 -5.415 0.700 -3.015 1.00 0.00 C ATOM 186 SG CYS A 15 -4.212 -0.662 -3.142 1.00 0.00 S ATOM 0 H CYS A 15 -7.245 2.441 -3.378 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.745 1.779 -4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.050 1.426 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.354 0.306 -2.627 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.769 -0.962 -1.957 1.00 0.00 H new ATOM 191 N ASN A 16 -5.570 0.142 -6.398 1.00 0.00 N ATOM 192 CA ASN A 16 -6.049 -0.774 -7.427 1.00 0.00 C ATOM 193 C ASN A 16 -5.765 -2.222 -7.041 1.00 0.00 C ATOM 194 O ASN A 16 -5.894 -3.130 -7.862 1.00 0.00 O ATOM 195 CB ASN A 16 -5.391 -0.454 -8.771 1.00 0.00 C ATOM 196 CG ASN A 16 -6.009 -1.231 -9.917 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.110 -0.920 -10.370 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.300 -2.249 -10.391 1.00 0.00 N ATOM 0 H ASN A 16 -4.636 0.515 -6.567 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.128 -0.646 -7.519 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.479 0.614 -8.970 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.326 -0.681 -8.714 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.664 -2.809 -11.162 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.391 -2.471 -9.984 1.00 0.00 H new ATOM 205 N GLU A 17 -5.379 -2.430 -5.786 1.00 0.00 N ATOM 206 CA GLU A 17 -5.077 -3.768 -5.292 1.00 0.00 C ATOM 207 C GLU A 17 -6.236 -4.318 -4.466 1.00 0.00 C ATOM 208 O GLU A 17 -6.776 -5.383 -4.764 1.00 0.00 O ATOM 209 CB GLU A 17 -3.799 -3.749 -4.450 1.00 0.00 C ATOM 210 CG GLU A 17 -2.668 -2.952 -5.079 1.00 0.00 C ATOM 211 CD GLU A 17 -2.322 -3.433 -6.474 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.200 -3.369 -7.360 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.171 -3.872 -6.681 1.00 0.00 O ATOM 0 H GLU A 17 -5.268 -1.689 -5.093 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.926 -4.420 -6.153 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.026 -3.330 -3.470 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.464 -4.774 -4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.949 -1.900 -5.121 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.784 -3.021 -4.445 1.00 0.00 H new ATOM 220 N CYS A 18 -6.612 -3.583 -3.424 1.00 0.00 N ATOM 221 CA CYS A 18 -7.706 -3.995 -2.552 1.00 0.00 C ATOM 222 C CYS A 18 -8.953 -3.154 -2.809 1.00 0.00 C ATOM 223 O CYS A 18 -10.054 -3.684 -2.949 1.00 0.00 O ATOM 224 CB CYS A 18 -7.289 -3.875 -1.085 1.00 0.00 C ATOM 225 SG CYS A 18 -6.683 -2.222 -0.618 1.00 0.00 S ATOM 0 H CYS A 18 -6.175 -2.699 -3.163 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.941 -5.036 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.141 -4.130 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.509 -4.608 -0.879 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.767 -1.842 -1.459 1.00 0.00 H new ATOM 230 N GLY A 19 -8.770 -1.839 -2.871 1.00 0.00 N ATOM 231 CA GLY A 19 -9.888 -0.945 -3.111 1.00 0.00 C ATOM 232 C GLY A 19 -10.026 0.113 -2.034 1.00 0.00 C ATOM 233 O GLY A 19 -11.124 0.604 -1.772 1.00 0.00 O ATOM 0 H GLY A 19 -7.868 -1.377 -2.759 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.760 -0.460 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.809 -1.526 -3.165 1.00 0.00 H new ATOM 237 N LYS A 20 -8.909 0.465 -1.407 1.00 0.00 N ATOM 238 CA LYS A 20 -8.909 1.472 -0.352 1.00 0.00 C ATOM 239 C LYS A 20 -8.659 2.863 -0.927 1.00 0.00 C ATOM 240 O LYS A 20 -7.801 3.044 -1.790 1.00 0.00 O ATOM 241 CB LYS A 20 -7.842 1.143 0.695 1.00 0.00 C ATOM 242 CG LYS A 20 -8.210 -0.028 1.591 1.00 0.00 C ATOM 243 CD LYS A 20 -7.145 -0.279 2.645 1.00 0.00 C ATOM 244 CE LYS A 20 -7.431 -1.547 3.435 1.00 0.00 C ATOM 245 NZ LYS A 20 -6.312 -1.893 4.354 1.00 0.00 N ATOM 0 H LYS A 20 -7.992 0.068 -1.611 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.890 1.465 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.903 0.921 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.669 2.023 1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.165 0.171 2.077 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.342 -0.924 0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.169 -0.360 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.097 0.572 3.325 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.347 -1.417 4.011 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.603 -2.373 2.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.616 -2.646 5.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.496 -2.223 3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.040 -1.052 4.902 1.00 0.00 H new ATOM 259 N VAL A 21 -9.414 3.843 -0.441 1.00 0.00 N ATOM 260 CA VAL A 21 -9.273 5.218 -0.905 1.00 0.00 C ATOM 261 C VAL A 21 -8.478 6.055 0.091 1.00 0.00 C ATOM 262 O VAL A 21 -8.555 5.840 1.301 1.00 0.00 O ATOM 263 CB VAL A 21 -10.647 5.878 -1.131 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.539 6.996 -2.157 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.670 4.840 -1.566 1.00 0.00 C ATOM 0 H VAL A 21 -10.129 3.710 0.274 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.736 5.179 -1.853 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.983 6.313 -0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.519 7.451 -2.304 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.838 7.751 -1.800 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.182 6.588 -3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.635 5.323 -1.721 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.343 4.375 -2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.766 4.078 -0.793 1.00 0.00 H new ATOM 275 N PHE A 22 -7.713 7.011 -0.426 1.00 0.00 N ATOM 276 CA PHE A 22 -6.902 7.881 0.417 1.00 0.00 C ATOM 277 C PHE A 22 -7.025 9.336 -0.025 1.00 0.00 C ATOM 278 O PHE A 22 -7.511 9.626 -1.119 1.00 0.00 O ATOM 279 CB PHE A 22 -5.435 7.446 0.374 1.00 0.00 C ATOM 280 CG PHE A 22 -5.229 5.999 0.721 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.285 5.023 -0.261 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.978 5.615 2.028 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.096 3.691 0.055 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.788 4.284 2.350 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.846 3.321 1.362 1.00 0.00 C ATOM 0 H PHE A 22 -7.638 7.203 -1.425 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.269 7.798 1.440 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.038 7.632 -0.624 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.861 8.063 1.066 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.479 5.306 -1.285 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.930 6.364 2.805 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.144 2.940 -0.720 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.594 3.998 3.373 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.696 2.281 1.611 1.00 0.00 H new ATOM 295 N THR A 23 -6.583 10.249 0.835 1.00 0.00 N ATOM 296 CA THR A 23 -6.645 11.674 0.535 1.00 0.00 C ATOM 297 C THR A 23 -5.375 12.145 -0.165 1.00 0.00 C ATOM 298 O THR A 23 -5.427 12.982 -1.065 1.00 0.00 O ATOM 299 CB THR A 23 -6.852 12.508 1.814 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.980 13.894 1.479 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.691 12.319 2.777 1.00 0.00 C ATOM 0 H THR A 23 -6.178 10.027 1.745 1.00 0.00 H new ATOM 0 HA THR A 23 -7.497 11.821 -0.128 1.00 0.00 H new ATOM 0 HB THR A 23 -7.766 12.166 2.300 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.113 14.417 2.297 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.860 12.918 3.672 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.615 11.267 3.053 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.765 12.637 2.297 1.00 0.00 H new ATOM 309 N GLN A 24 -4.238 11.600 0.254 1.00 0.00 N ATOM 310 CA GLN A 24 -2.955 11.965 -0.334 1.00 0.00 C ATOM 311 C GLN A 24 -2.355 10.793 -1.104 1.00 0.00 C ATOM 312 O GLN A 24 -2.700 9.637 -0.861 1.00 0.00 O ATOM 313 CB GLN A 24 -1.983 12.425 0.754 1.00 0.00 C ATOM 314 CG GLN A 24 -2.377 13.743 1.403 1.00 0.00 C ATOM 315 CD GLN A 24 -1.807 14.945 0.675 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.590 15.118 0.596 1.00 0.00 O ATOM 317 NE2 GLN A 24 -2.685 15.783 0.138 1.00 0.00 N ATOM 0 H GLN A 24 -4.179 10.905 0.998 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.125 12.786 -1.031 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.920 11.655 1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.987 12.525 0.322 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.464 13.820 1.429 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.032 13.752 2.437 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.685 15.601 0.228 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.360 16.609 -0.364 1.00 0.00 H new ATOM 326 N ASN A 25 -1.456 11.100 -2.034 1.00 0.00 N ATOM 327 CA ASN A 25 -0.809 10.071 -2.840 1.00 0.00 C ATOM 328 C ASN A 25 0.203 9.286 -2.011 1.00 0.00 C ATOM 329 O ASN A 25 0.252 8.058 -2.074 1.00 0.00 O ATOM 330 CB ASN A 25 -0.115 10.703 -4.049 1.00 0.00 C ATOM 331 CG ASN A 25 1.188 11.383 -3.677 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.192 12.435 -3.038 1.00 0.00 O ATOM 333 ND2 ASN A 25 2.303 10.783 -4.077 1.00 0.00 N ATOM 0 H ASN A 25 -1.159 12.052 -2.248 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.577 9.382 -3.190 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.080 9.933 -4.796 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.783 11.431 -4.509 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.210 11.193 -3.856 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.252 9.912 -4.605 1.00 0.00 H new ATOM 340 N SER A 26 1.007 10.004 -1.235 1.00 0.00 N ATOM 341 CA SER A 26 2.021 9.376 -0.395 1.00 0.00 C ATOM 342 C SER A 26 1.429 8.208 0.388 1.00 0.00 C ATOM 343 O SER A 26 1.937 7.087 0.333 1.00 0.00 O ATOM 344 CB SER A 26 2.621 10.400 0.569 1.00 0.00 C ATOM 345 OG SER A 26 3.660 11.137 -0.051 1.00 0.00 O ATOM 0 H SER A 26 0.977 11.021 -1.170 1.00 0.00 H new ATOM 0 HA SER A 26 2.810 8.994 -1.043 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.842 11.081 0.912 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.009 9.890 1.451 1.00 0.00 H new ATOM 0 HG SER A 26 4.026 11.786 0.586 1.00 0.00 H new ATOM 351 N HIS A 27 0.351 8.479 1.118 1.00 0.00 N ATOM 352 CA HIS A 27 -0.311 7.451 1.913 1.00 0.00 C ATOM 353 C HIS A 27 -0.642 6.232 1.058 1.00 0.00 C ATOM 354 O HIS A 27 -0.445 5.092 1.480 1.00 0.00 O ATOM 355 CB HIS A 27 -1.588 8.008 2.544 1.00 0.00 C ATOM 356 CG HIS A 27 -1.378 9.292 3.286 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.415 10.106 3.689 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.241 9.900 3.699 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.926 11.161 4.317 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.609 11.059 4.337 1.00 0.00 N ATOM 0 H HIS A 27 -0.082 9.401 1.175 1.00 0.00 H new ATOM 0 HA HIS A 27 0.372 7.143 2.705 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.331 8.167 1.762 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.999 7.266 3.228 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.767 9.541 3.554 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.504 11.968 4.741 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.031 11.732 4.758 1.00 0.00 H new ATOM 368 N LEU A 28 -1.148 6.479 -0.145 1.00 0.00 N ATOM 369 CA LEU A 28 -1.508 5.401 -1.060 1.00 0.00 C ATOM 370 C LEU A 28 -0.271 4.625 -1.501 1.00 0.00 C ATOM 371 O LEU A 28 -0.267 3.394 -1.503 1.00 0.00 O ATOM 372 CB LEU A 28 -2.233 5.965 -2.284 1.00 0.00 C ATOM 373 CG LEU A 28 -2.421 5.001 -3.456 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.111 3.727 -2.994 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.215 5.666 -4.571 1.00 0.00 C ATOM 0 H LEU A 28 -1.318 7.416 -0.510 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.174 4.718 -0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.215 6.318 -1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.681 6.835 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.438 4.736 -3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.236 3.053 -3.842 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.504 3.241 -2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.088 3.973 -2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.339 4.966 -5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.195 5.960 -4.194 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.681 6.549 -4.921 1.00 0.00 H new ATOM 387 N ALA A 29 0.777 5.353 -1.871 1.00 0.00 N ATOM 388 CA ALA A 29 2.022 4.733 -2.309 1.00 0.00 C ATOM 389 C ALA A 29 2.598 3.832 -1.222 1.00 0.00 C ATOM 390 O ALA A 29 2.951 2.681 -1.479 1.00 0.00 O ATOM 391 CB ALA A 29 3.032 5.800 -2.704 1.00 0.00 C ATOM 0 H ALA A 29 0.789 6.373 -1.876 1.00 0.00 H new ATOM 0 HA ALA A 29 1.805 4.114 -3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.957 5.323 -3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.627 6.400 -3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.237 6.442 -1.847 1.00 0.00 H new ATOM 397 N ARG A 30 2.692 4.364 -0.008 1.00 0.00 N ATOM 398 CA ARG A 30 3.228 3.608 1.118 1.00 0.00 C ATOM 399 C ARG A 30 2.298 2.457 1.492 1.00 0.00 C ATOM 400 O ARG A 30 2.750 1.391 1.912 1.00 0.00 O ATOM 401 CB ARG A 30 3.433 4.525 2.325 1.00 0.00 C ATOM 402 CG ARG A 30 2.135 5.012 2.947 1.00 0.00 C ATOM 403 CD ARG A 30 2.395 5.915 4.143 1.00 0.00 C ATOM 404 NE ARG A 30 2.537 5.156 5.382 1.00 0.00 N ATOM 405 CZ ARG A 30 3.687 4.636 5.797 1.00 0.00 C ATOM 406 NH1 ARG A 30 4.788 4.792 5.075 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.737 3.958 6.936 1.00 0.00 N ATOM 0 H ARG A 30 2.404 5.315 0.221 1.00 0.00 H new ATOM 0 HA ARG A 30 4.190 3.193 0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.011 3.993 3.081 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.025 5.387 2.019 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.553 5.553 2.201 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.536 4.156 3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.301 6.496 3.968 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.575 6.626 4.245 1.00 0.00 H new ATOM 0 HE ARG A 30 1.708 5.017 5.960 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.754 5.312 4.198 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.669 4.392 5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.892 3.835 7.494 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.620 3.559 7.254 1.00 0.00 H new ATOM 421 N HIS A 31 0.997 2.680 1.338 1.00 0.00 N ATOM 422 CA HIS A 31 0.003 1.662 1.660 1.00 0.00 C ATOM 423 C HIS A 31 0.249 0.390 0.854 1.00 0.00 C ATOM 424 O HIS A 31 0.375 -0.698 1.417 1.00 0.00 O ATOM 425 CB HIS A 31 -1.405 2.190 1.385 1.00 0.00 C ATOM 426 CG HIS A 31 -2.436 1.110 1.266 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.874 0.366 2.341 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.119 0.653 0.190 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.779 -0.505 1.931 1.00 0.00 C ATOM 430 NE2 HIS A 31 -3.947 -0.351 0.630 1.00 0.00 N ATOM 0 H HIS A 31 0.606 3.556 0.992 1.00 0.00 H new ATOM 0 HA HIS A 31 0.092 1.423 2.720 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.693 2.869 2.188 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.392 2.772 0.464 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.030 1.011 -0.825 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.294 -1.221 2.554 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.587 -0.890 0.047 1.00 0.00 H new ATOM 438 N ARG A 32 0.315 0.534 -0.465 1.00 0.00 N ATOM 439 CA ARG A 32 0.543 -0.604 -1.347 1.00 0.00 C ATOM 440 C ARG A 32 1.555 -1.570 -0.738 1.00 0.00 C ATOM 441 O ARG A 32 1.542 -2.765 -1.033 1.00 0.00 O ATOM 442 CB ARG A 32 1.037 -0.126 -2.714 1.00 0.00 C ATOM 443 CG ARG A 32 0.034 0.744 -3.454 1.00 0.00 C ATOM 444 CD ARG A 32 0.657 1.391 -4.681 1.00 0.00 C ATOM 445 NE ARG A 32 -0.121 2.535 -5.151 1.00 0.00 N ATOM 446 CZ ARG A 32 0.372 3.486 -5.935 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.634 3.431 -6.337 1.00 0.00 N ATOM 448 NH2 ARG A 32 -0.399 4.495 -6.321 1.00 0.00 N ATOM 0 H ARG A 32 0.214 1.427 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.404 -1.129 -1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.963 0.434 -2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.275 -0.994 -3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.822 0.139 -3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.342 1.518 -2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.671 1.714 -4.445 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.735 0.653 -5.480 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.096 2.607 -4.861 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.229 2.656 -6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.010 4.163 -6.939 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.371 4.540 -6.015 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.019 5.225 -6.923 1.00 0.00 H new ATOM 462 N ARG A 33 2.430 -1.043 0.112 1.00 0.00 N ATOM 463 CA ARG A 33 3.450 -1.858 0.761 1.00 0.00 C ATOM 464 C ARG A 33 2.832 -3.102 1.392 1.00 0.00 C ATOM 465 O ARG A 33 3.351 -4.209 1.245 1.00 0.00 O ATOM 466 CB ARG A 33 4.182 -1.042 1.828 1.00 0.00 C ATOM 467 CG ARG A 33 4.982 0.121 1.264 1.00 0.00 C ATOM 468 CD ARG A 33 6.230 -0.360 0.540 1.00 0.00 C ATOM 469 NE ARG A 33 7.212 -0.926 1.460 1.00 0.00 N ATOM 470 CZ ARG A 33 8.422 -1.329 1.087 1.00 0.00 C ATOM 471 NH1 ARG A 33 8.796 -1.227 -0.181 1.00 0.00 N ATOM 472 NH2 ARG A 33 9.260 -1.833 1.983 1.00 0.00 N ATOM 0 H ARG A 33 2.453 -0.056 0.367 1.00 0.00 H new ATOM 0 HA ARG A 33 4.165 -2.174 0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.454 -0.658 2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.853 -1.700 2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.359 0.693 0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.266 0.795 2.072 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.953 -1.110 -0.201 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.679 0.473 -0.002 1.00 0.00 H new ATOM 0 HE ARG A 33 6.955 -1.017 2.443 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.154 -0.839 -0.872 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.725 -1.537 -0.465 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.976 -1.912 2.959 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.189 -2.142 1.696 1.00 0.00 H new ATOM 486 N VAL A 34 1.720 -2.912 2.095 1.00 0.00 N ATOM 487 CA VAL A 34 1.031 -4.019 2.749 1.00 0.00 C ATOM 488 C VAL A 34 0.958 -5.237 1.835 1.00 0.00 C ATOM 489 O VAL A 34 1.153 -6.370 2.276 1.00 0.00 O ATOM 490 CB VAL A 34 -0.396 -3.620 3.170 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.365 -2.399 4.076 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.260 -3.362 1.944 1.00 0.00 C ATOM 0 H VAL A 34 1.277 -2.003 2.226 1.00 0.00 H new ATOM 0 HA VAL A 34 1.608 -4.271 3.639 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.835 -4.446 3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.382 -2.133 4.363 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.217 -2.624 4.970 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.093 -1.564 3.546 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.265 -3.081 2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.825 -2.554 1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.310 -4.266 1.337 1.00 0.00 H new ATOM 502 N HIS A 35 0.675 -4.996 0.558 1.00 0.00 N ATOM 503 CA HIS A 35 0.577 -6.074 -0.419 1.00 0.00 C ATOM 504 C HIS A 35 1.955 -6.650 -0.732 1.00 0.00 C ATOM 505 O HIS A 35 2.215 -7.831 -0.497 1.00 0.00 O ATOM 506 CB HIS A 35 -0.081 -5.569 -1.703 1.00 0.00 C ATOM 507 CG HIS A 35 -1.468 -5.042 -1.498 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.586 -5.849 -1.499 1.00 0.00 N ATOM 509 CD2 HIS A 35 -1.914 -3.782 -1.284 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.661 -5.107 -1.295 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.280 -3.850 -1.161 1.00 0.00 N ATOM 0 H HIS A 35 0.510 -4.065 0.177 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.039 -6.864 0.009 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.538 -4.782 -2.133 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.113 -6.382 -2.429 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.309 -2.890 -1.222 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.678 -5.468 -1.246 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.900 -3.058 -0.993 1.00 0.00 H new