USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 -145:sc= -0.263 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.109 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.25 K(o=-1.6,f=-4.3) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-1.6,f=-1.6) USER MOD Single : A 11 ASN : amide:sc= -3.42 K(o=-3.4,f=-7.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 164:sc=-0.00824 (180deg=-0.17) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00494 X(o=-0.0049,f=-0.22) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= -0.0345 (180deg=-0.305) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.744 20.436 -0.573 1.00 0.00 N ATOM 100 CA ASN A 11 -0.331 20.225 -0.283 1.00 0.00 C ATOM 101 C ASN A 11 0.484 20.155 -1.571 1.00 0.00 C ATOM 102 O ASN A 11 0.058 19.582 -2.574 1.00 0.00 O ATOM 103 CB ASN A 11 -0.140 18.939 0.524 1.00 0.00 C ATOM 104 CG ASN A 11 -0.784 17.738 -0.142 1.00 0.00 C ATOM 105 OD1 ASN A 11 -0.110 16.940 -0.795 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.095 17.604 0.020 1.00 0.00 N ATOM 0 HA ASN A 11 0.023 21.071 0.306 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.926 18.750 0.655 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.565 19.071 1.519 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.583 16.816 -0.405 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.614 18.289 0.569 1.00 0.00 H new ATOM 113 N PRO A 12 1.685 20.752 -1.544 1.00 0.00 N ATOM 114 CA PRO A 12 2.586 20.770 -2.701 1.00 0.00 C ATOM 115 C PRO A 12 3.167 19.394 -3.005 1.00 0.00 C ATOM 116 O PRO A 12 3.624 19.135 -4.119 1.00 0.00 O ATOM 117 CB PRO A 12 3.694 21.736 -2.272 1.00 0.00 C ATOM 118 CG PRO A 12 3.688 21.682 -0.784 1.00 0.00 C ATOM 119 CD PRO A 12 2.257 21.453 -0.383 1.00 0.00 C ATOM 0 HA PRO A 12 2.071 21.068 -3.614 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.661 21.434 -2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.500 22.746 -2.632 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.328 20.878 -0.420 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.069 22.610 -0.358 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.185 20.853 0.524 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.740 22.392 -0.186 1.00 0.00 H new ATOM 127 N TYR A 13 3.146 18.515 -2.010 1.00 0.00 N ATOM 128 CA TYR A 13 3.673 17.165 -2.171 1.00 0.00 C ATOM 129 C TYR A 13 2.765 16.141 -1.496 1.00 0.00 C ATOM 130 O TYR A 13 2.380 16.303 -0.338 1.00 0.00 O ATOM 131 CB TYR A 13 5.085 17.073 -1.588 1.00 0.00 C ATOM 132 CG TYR A 13 5.935 18.293 -1.865 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.657 18.408 -3.046 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.014 19.331 -0.945 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.435 19.520 -3.303 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.789 20.448 -1.193 1.00 0.00 C ATOM 137 CZ TYR A 13 7.498 20.537 -2.373 1.00 0.00 C ATOM 138 OH TYR A 13 8.270 21.647 -2.626 1.00 0.00 O ATOM 0 H TYR A 13 2.770 18.713 -1.083 1.00 0.00 H new ATOM 0 HA TYR A 13 3.712 16.943 -3.237 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.015 16.926 -0.510 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.582 16.194 -1.998 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.609 17.614 -3.776 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.460 19.264 -0.020 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.991 19.593 -4.226 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.839 21.246 -0.467 1.00 0.00 H new ATOM 0 HH TYR A 13 8.205 22.270 -1.872 1.00 0.00 H new ATOM 148 N LYS A 14 2.427 15.086 -2.230 1.00 0.00 N ATOM 149 CA LYS A 14 1.566 14.033 -1.705 1.00 0.00 C ATOM 150 C LYS A 14 2.136 12.655 -2.024 1.00 0.00 C ATOM 151 O LYS A 14 2.314 12.300 -3.189 1.00 0.00 O ATOM 152 CB LYS A 14 0.157 14.161 -2.286 1.00 0.00 C ATOM 153 CG LYS A 14 -0.887 13.354 -1.534 1.00 0.00 C ATOM 154 CD LYS A 14 -0.677 11.860 -1.720 1.00 0.00 C ATOM 155 CE LYS A 14 -1.873 11.063 -1.222 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.059 11.230 -2.106 1.00 0.00 N ATOM 0 H LYS A 14 2.736 14.938 -3.191 1.00 0.00 H new ATOM 0 HA LYS A 14 1.517 14.145 -0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.135 15.211 -2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.172 13.839 -3.327 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.843 13.599 -0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.882 13.629 -1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.508 11.644 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.219 11.548 -1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.608 10.007 -1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.126 11.382 -0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.752 10.482 -1.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.492 12.160 -1.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.762 11.165 -3.101 1.00 0.00 H new ATOM 170 N CYS A 15 2.419 11.881 -0.981 1.00 0.00 N ATOM 171 CA CYS A 15 2.968 10.540 -1.150 1.00 0.00 C ATOM 172 C CYS A 15 2.110 9.718 -2.108 1.00 0.00 C ATOM 173 O CYS A 15 0.920 9.513 -1.871 1.00 0.00 O ATOM 174 CB CYS A 15 3.064 9.832 0.203 1.00 0.00 C ATOM 175 SG CYS A 15 3.826 8.179 0.124 1.00 0.00 S ATOM 0 H CYS A 15 2.277 12.159 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 15 3.967 10.634 -1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.641 10.454 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.063 9.739 0.625 1.00 0.00 H new ATOM 0 HG CYS A 15 3.263 7.399 0.999 1.00 0.00 H new ATOM 180 N SER A 16 2.725 9.250 -3.190 1.00 0.00 N ATOM 181 CA SER A 16 2.017 8.453 -4.185 1.00 0.00 C ATOM 182 C SER A 16 1.700 7.063 -3.643 1.00 0.00 C ATOM 183 O SER A 16 0.727 6.432 -4.056 1.00 0.00 O ATOM 184 CB SER A 16 2.852 8.336 -5.462 1.00 0.00 C ATOM 185 OG SER A 16 2.657 9.460 -6.304 1.00 0.00 O ATOM 0 H SER A 16 3.711 9.409 -3.400 1.00 0.00 H new ATOM 0 HA SER A 16 1.078 8.956 -4.417 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.907 8.250 -5.204 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.580 7.426 -5.996 1.00 0.00 H new ATOM 0 HG SER A 16 3.203 9.362 -7.112 1.00 0.00 H new ATOM 191 N GLN A 17 2.528 6.593 -2.716 1.00 0.00 N ATOM 192 CA GLN A 17 2.336 5.278 -2.117 1.00 0.00 C ATOM 193 C GLN A 17 1.038 5.227 -1.318 1.00 0.00 C ATOM 194 O GLN A 17 0.123 4.471 -1.648 1.00 0.00 O ATOM 195 CB GLN A 17 3.519 4.928 -1.212 1.00 0.00 C ATOM 196 CG GLN A 17 4.870 5.080 -1.892 1.00 0.00 C ATOM 197 CD GLN A 17 5.053 4.116 -3.048 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.536 4.338 -4.144 1.00 0.00 O ATOM 199 NE2 GLN A 17 5.792 3.039 -2.811 1.00 0.00 N ATOM 0 H GLN A 17 3.338 7.103 -2.364 1.00 0.00 H new ATOM 0 HA GLN A 17 2.275 4.546 -2.923 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.492 5.567 -0.329 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.409 3.900 -0.866 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.977 6.102 -2.256 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.661 4.918 -1.160 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.202 2.894 -1.888 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.950 2.356 -3.552 1.00 0.00 H new ATOM 208 N CYS A 18 0.964 6.036 -0.267 1.00 0.00 N ATOM 209 CA CYS A 18 -0.222 6.084 0.580 1.00 0.00 C ATOM 210 C CYS A 18 -0.899 7.448 0.492 1.00 0.00 C ATOM 211 O CYS A 18 -0.498 8.300 -0.301 1.00 0.00 O ATOM 212 CB CYS A 18 0.151 5.780 2.033 1.00 0.00 C ATOM 213 SG CYS A 18 1.591 6.715 2.641 1.00 0.00 S ATOM 0 H CYS A 18 1.712 6.668 0.019 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.922 5.327 0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.706 5.998 2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.356 4.714 2.129 1.00 0.00 H new ATOM 0 HG CYS A 18 1.828 6.392 3.878 1.00 0.00 H new ATOM 218 N GLU A 19 -1.927 7.647 1.311 1.00 0.00 N ATOM 219 CA GLU A 19 -2.660 8.907 1.324 1.00 0.00 C ATOM 220 C GLU A 19 -1.954 9.938 2.199 1.00 0.00 C ATOM 221 O GLU A 19 -2.595 10.775 2.835 1.00 0.00 O ATOM 222 CB GLU A 19 -4.088 8.687 1.827 1.00 0.00 C ATOM 223 CG GLU A 19 -4.170 8.394 3.316 1.00 0.00 C ATOM 224 CD GLU A 19 -5.548 7.926 3.744 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.534 8.630 3.442 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.639 6.855 4.379 1.00 0.00 O ATOM 0 H GLU A 19 -2.271 6.952 1.974 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.697 9.287 0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.683 9.573 1.606 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.534 7.859 1.277 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.435 7.631 3.573 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.906 9.292 3.874 1.00 0.00 H new ATOM 233 N LYS A 20 -0.627 9.872 2.228 1.00 0.00 N ATOM 234 CA LYS A 20 0.169 10.798 3.023 1.00 0.00 C ATOM 235 C LYS A 20 0.516 12.047 2.219 1.00 0.00 C ATOM 236 O LYS A 20 0.462 12.040 0.989 1.00 0.00 O ATOM 237 CB LYS A 20 1.452 10.117 3.506 1.00 0.00 C ATOM 238 CG LYS A 20 1.284 9.358 4.811 1.00 0.00 C ATOM 239 CD LYS A 20 1.588 10.239 6.011 1.00 0.00 C ATOM 240 CE LYS A 20 0.520 11.303 6.207 1.00 0.00 C ATOM 241 NZ LYS A 20 0.397 11.711 7.634 1.00 0.00 N ATOM 0 H LYS A 20 -0.080 9.185 1.709 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.424 11.097 3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.799 9.427 2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.229 10.871 3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.264 8.980 4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.946 8.492 4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.658 9.623 6.907 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.558 10.717 5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.761 12.175 5.600 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.439 10.924 5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.341 12.438 7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.142 10.884 8.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.305 12.097 7.964 1.00 0.00 H new ATOM 255 N SER A 21 0.874 13.117 2.921 1.00 0.00 N ATOM 256 CA SER A 21 1.228 14.374 2.272 1.00 0.00 C ATOM 257 C SER A 21 2.153 15.202 3.159 1.00 0.00 C ATOM 258 O SER A 21 2.280 14.944 4.356 1.00 0.00 O ATOM 259 CB SER A 21 -0.033 15.175 1.943 1.00 0.00 C ATOM 260 OG SER A 21 -0.408 16.005 3.029 1.00 0.00 O ATOM 0 H SER A 21 0.927 13.139 3.939 1.00 0.00 H new ATOM 0 HA SER A 21 1.754 14.141 1.346 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.141 15.786 1.057 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.849 14.493 1.704 1.00 0.00 H new ATOM 0 HG SER A 21 -1.216 16.508 2.793 1.00 0.00 H new ATOM 266 N PHE A 22 2.798 16.199 2.562 1.00 0.00 N ATOM 267 CA PHE A 22 3.713 17.066 3.297 1.00 0.00 C ATOM 268 C PHE A 22 3.829 18.429 2.622 1.00 0.00 C ATOM 269 O PHE A 22 3.660 18.551 1.409 1.00 0.00 O ATOM 270 CB PHE A 22 5.094 16.415 3.399 1.00 0.00 C ATOM 271 CG PHE A 22 5.047 14.970 3.804 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.586 14.004 2.924 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.464 14.576 5.066 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.541 12.673 3.295 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.422 13.247 5.442 1.00 0.00 C ATOM 276 CZ PHE A 22 4.961 12.294 4.555 1.00 0.00 C ATOM 0 H PHE A 22 2.704 16.427 1.572 1.00 0.00 H new ATOM 0 HA PHE A 22 3.312 17.210 4.300 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.598 16.498 2.436 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.695 16.967 4.122 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.258 14.294 1.937 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.826 15.317 5.764 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.178 11.930 2.600 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.749 12.954 6.429 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.929 11.254 4.846 1.00 0.00 H new ATOM 286 N SER A 23 4.119 19.454 3.418 1.00 0.00 N ATOM 287 CA SER A 23 4.254 20.810 2.900 1.00 0.00 C ATOM 288 C SER A 23 5.673 21.062 2.400 1.00 0.00 C ATOM 289 O SER A 23 6.045 22.195 2.098 1.00 0.00 O ATOM 290 CB SER A 23 3.894 21.830 3.982 1.00 0.00 C ATOM 291 OG SER A 23 4.990 22.060 4.851 1.00 0.00 O ATOM 0 H SER A 23 4.265 19.371 4.424 1.00 0.00 H new ATOM 0 HA SER A 23 3.567 20.922 2.061 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.592 22.768 3.516 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.040 21.470 4.556 1.00 0.00 H new ATOM 0 HG SER A 23 4.735 22.717 5.532 1.00 0.00 H new ATOM 297 N GLY A 24 6.462 19.995 2.315 1.00 0.00 N ATOM 298 CA GLY A 24 7.832 20.120 1.851 1.00 0.00 C ATOM 299 C GLY A 24 8.284 18.916 1.049 1.00 0.00 C ATOM 300 O GLY A 24 8.093 17.774 1.468 1.00 0.00 O ATOM 0 H GLY A 24 6.177 19.046 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.924 21.017 1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.492 20.250 2.708 1.00 0.00 H new ATOM 304 N LYS A 25 8.885 19.170 -0.109 1.00 0.00 N ATOM 305 CA LYS A 25 9.366 18.098 -0.973 1.00 0.00 C ATOM 306 C LYS A 25 10.093 17.030 -0.162 1.00 0.00 C ATOM 307 O LYS A 25 9.557 15.948 0.079 1.00 0.00 O ATOM 308 CB LYS A 25 10.300 18.662 -2.046 1.00 0.00 C ATOM 309 CG LYS A 25 11.071 17.594 -2.803 1.00 0.00 C ATOM 310 CD LYS A 25 10.157 16.776 -3.700 1.00 0.00 C ATOM 311 CE LYS A 25 9.890 17.485 -5.019 1.00 0.00 C ATOM 312 NZ LYS A 25 11.107 17.538 -5.876 1.00 0.00 N ATOM 0 H LYS A 25 9.051 20.109 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 25 8.503 17.638 -1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.714 19.247 -2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.008 19.346 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.848 18.064 -3.406 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.572 16.935 -2.094 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.610 15.804 -3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.213 16.591 -3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.092 16.970 -5.553 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.540 18.498 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.829 17.707 -6.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.726 18.309 -5.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.618 16.634 -5.810 1.00 0.00 H new ATOM 326 N LEU A 26 11.314 17.342 0.258 1.00 0.00 N ATOM 327 CA LEU A 26 12.114 16.409 1.044 1.00 0.00 C ATOM 328 C LEU A 26 11.228 15.556 1.945 1.00 0.00 C ATOM 329 O LEU A 26 11.138 14.340 1.773 1.00 0.00 O ATOM 330 CB LEU A 26 13.137 17.170 1.889 1.00 0.00 C ATOM 331 CG LEU A 26 14.245 16.328 2.522 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.654 15.288 3.462 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.088 15.659 1.446 1.00 0.00 C ATOM 0 H LEU A 26 11.772 18.233 0.068 1.00 0.00 H new ATOM 0 HA LEU A 26 12.640 15.750 0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.600 17.932 1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.605 17.691 2.685 1.00 0.00 H new ATOM 0 HG LEU A 26 14.890 16.988 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.457 14.698 3.903 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.095 15.788 4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.986 14.632 2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.872 15.064 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.456 15.012 0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.542 16.421 0.813 1.00 0.00 H new ATOM 345 N ARG A 27 10.572 16.201 2.904 1.00 0.00 N ATOM 346 CA ARG A 27 9.691 15.502 3.831 1.00 0.00 C ATOM 347 C ARG A 27 9.054 14.287 3.164 1.00 0.00 C ATOM 348 O ARG A 27 9.047 13.190 3.724 1.00 0.00 O ATOM 349 CB ARG A 27 8.602 16.446 4.344 1.00 0.00 C ATOM 350 CG ARG A 27 8.118 16.113 5.746 1.00 0.00 C ATOM 351 CD ARG A 27 9.188 16.399 6.787 1.00 0.00 C ATOM 352 NE ARG A 27 9.095 17.760 7.309 1.00 0.00 N ATOM 353 CZ ARG A 27 9.634 18.144 8.460 1.00 0.00 C ATOM 354 NH1 ARG A 27 10.302 17.275 9.206 1.00 0.00 N ATOM 355 NH2 ARG A 27 9.506 19.400 8.868 1.00 0.00 N ATOM 0 H ARG A 27 10.634 17.207 3.059 1.00 0.00 H new ATOM 0 HA ARG A 27 10.291 15.159 4.674 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.984 17.467 4.333 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.754 16.415 3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.225 16.695 5.972 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.834 15.062 5.794 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.094 15.689 7.608 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.173 16.247 6.346 1.00 0.00 H new ATOM 0 HE ARG A 27 8.588 18.454 6.759 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.403 16.308 8.896 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.715 17.573 10.090 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.993 20.072 8.297 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.921 19.694 9.752 1.00 0.00 H new ATOM 369 N LEU A 28 8.519 14.490 1.965 1.00 0.00 N ATOM 370 CA LEU A 28 7.878 13.411 1.220 1.00 0.00 C ATOM 371 C LEU A 28 8.879 12.308 0.891 1.00 0.00 C ATOM 372 O LEU A 28 8.703 11.156 1.292 1.00 0.00 O ATOM 373 CB LEU A 28 7.257 13.953 -0.068 1.00 0.00 C ATOM 374 CG LEU A 28 6.990 12.926 -1.168 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.656 12.233 -0.939 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.019 13.590 -2.537 1.00 0.00 C ATOM 0 H LEU A 28 8.516 15.391 1.488 1.00 0.00 H new ATOM 0 HA LEU A 28 7.091 12.988 1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.315 14.440 0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.916 14.723 -0.470 1.00 0.00 H new ATOM 0 HG LEU A 28 7.778 12.174 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.483 11.505 -1.732 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.672 11.723 0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.856 12.973 -0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.827 12.843 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.253 14.364 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.998 14.039 -2.703 1.00 0.00 H new ATOM 388 N LEU A 29 9.928 12.667 0.161 1.00 0.00 N ATOM 389 CA LEU A 29 10.959 11.707 -0.221 1.00 0.00 C ATOM 390 C LEU A 29 11.382 10.859 0.974 1.00 0.00 C ATOM 391 O LEU A 29 11.254 9.634 0.956 1.00 0.00 O ATOM 392 CB LEU A 29 12.174 12.437 -0.798 1.00 0.00 C ATOM 393 CG LEU A 29 11.991 13.048 -2.188 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.025 12.214 -3.015 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.501 14.484 -2.078 1.00 0.00 C ATOM 0 H LEU A 29 10.088 13.615 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 29 10.543 11.047 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.457 13.232 -0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.009 11.737 -0.838 1.00 0.00 H new ATOM 0 HG LEU A 29 12.957 13.053 -2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.907 12.664 -4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.417 11.203 -3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.057 12.176 -2.515 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.376 14.903 -3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.545 14.503 -1.554 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.230 15.076 -1.524 1.00 0.00 H new ATOM 407 N VAL A 30 11.885 11.517 2.013 1.00 0.00 N ATOM 408 CA VAL A 30 12.324 10.824 3.218 1.00 0.00 C ATOM 409 C VAL A 30 11.253 9.862 3.720 1.00 0.00 C ATOM 410 O VAL A 30 11.561 8.805 4.270 1.00 0.00 O ATOM 411 CB VAL A 30 12.673 11.818 4.342 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.533 12.802 4.557 1.00 0.00 C ATOM 413 CG2 VAL A 30 12.996 11.074 5.629 1.00 0.00 C ATOM 0 H VAL A 30 11.999 12.530 2.045 1.00 0.00 H new ATOM 0 HA VAL A 30 13.218 10.261 2.951 1.00 0.00 H new ATOM 0 HB VAL A 30 13.557 12.382 4.044 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.797 13.496 5.355 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.354 13.358 3.637 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.630 12.258 4.834 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.240 11.791 6.412 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.132 10.483 5.934 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.847 10.414 5.464 1.00 0.00 H new ATOM 423 N HIS A 31 9.992 10.236 3.525 1.00 0.00 N ATOM 424 CA HIS A 31 8.873 9.405 3.957 1.00 0.00 C ATOM 425 C HIS A 31 8.619 8.277 2.962 1.00 0.00 C ATOM 426 O HIS A 31 8.103 7.221 3.327 1.00 0.00 O ATOM 427 CB HIS A 31 7.612 10.255 4.116 1.00 0.00 C ATOM 428 CG HIS A 31 6.348 9.451 4.143 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.810 8.934 5.302 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.515 9.078 3.144 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.701 8.276 5.015 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.499 8.349 3.712 1.00 0.00 N ATOM 0 H HIS A 31 9.720 11.108 3.071 1.00 0.00 H new ATOM 0 HA HIS A 31 9.129 8.965 4.921 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.686 10.832 5.038 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.560 10.971 3.296 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.628 9.310 2.095 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.067 7.765 5.725 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.716 7.932 3.209 1.00 0.00 H new ATOM 440 N GLN A 32 8.984 8.509 1.705 1.00 0.00 N ATOM 441 CA GLN A 32 8.793 7.512 0.659 1.00 0.00 C ATOM 442 C GLN A 32 9.854 6.419 0.748 1.00 0.00 C ATOM 443 O GLN A 32 9.704 5.346 0.163 1.00 0.00 O ATOM 444 CB GLN A 32 8.840 8.173 -0.720 1.00 0.00 C ATOM 445 CG GLN A 32 7.758 9.221 -0.928 1.00 0.00 C ATOM 446 CD GLN A 32 7.344 9.351 -2.381 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.226 8.992 -2.754 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.244 9.865 -3.210 1.00 0.00 N ATOM 0 H GLN A 32 9.413 9.378 1.387 1.00 0.00 H new ATOM 0 HA GLN A 32 7.814 7.055 0.802 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.816 8.638 -0.858 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.742 7.404 -1.486 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.886 8.962 -0.327 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.117 10.185 -0.569 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.158 10.149 -2.858 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.022 9.976 -4.199 1.00 0.00 H new ATOM 457 N ARG A 33 10.925 6.700 1.483 1.00 0.00 N ATOM 458 CA ARG A 33 12.011 5.742 1.647 1.00 0.00 C ATOM 459 C ARG A 33 11.582 4.581 2.539 1.00 0.00 C ATOM 460 O ARG A 33 11.927 3.428 2.283 1.00 0.00 O ATOM 461 CB ARG A 33 13.241 6.430 2.243 1.00 0.00 C ATOM 462 CG ARG A 33 13.283 6.393 3.761 1.00 0.00 C ATOM 463 CD ARG A 33 14.402 7.265 4.309 1.00 0.00 C ATOM 464 NE ARG A 33 15.715 6.653 4.120 1.00 0.00 N ATOM 465 CZ ARG A 33 16.433 6.784 3.010 1.00 0.00 C ATOM 466 NH1 ARG A 33 15.969 7.501 1.996 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.620 6.197 2.914 1.00 0.00 N ATOM 0 H ARG A 33 11.064 7.583 1.974 1.00 0.00 H new ATOM 0 HA ARG A 33 12.265 5.347 0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.139 5.953 1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.262 7.468 1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.327 6.732 4.161 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.423 5.366 4.097 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.380 8.236 3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.235 7.444 5.371 1.00 0.00 H new ATOM 0 HE ARG A 33 16.101 6.095 4.881 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.058 7.954 2.067 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.523 7.599 1.145 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.981 5.645 3.693 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.171 6.298 2.062 1.00 0.00 H new