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 23 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 GLN : amide:sc= -1.41 X(o=-1.4,f=-1.7!) USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= -1.6 USER MOD Set 2.2: A 18 CYS SG : rot -50:sc= -0.665 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.2! C(o=-5.7!,f=-8.9!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -1.21 X(o=-5.7,f=-5.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.542 (180deg=-1.31) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0782 K(o=-0.078,f=-2.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0126 X(o=-0.013,f=-0.0005) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.596 10.856 -5.561 1.00 0.00 N ATOM 125 CA PRO A 12 -8.946 10.365 -6.779 1.00 0.00 C ATOM 126 C PRO A 12 -7.876 9.319 -6.484 1.00 0.00 C ATOM 127 O PRO A 12 -7.523 8.517 -7.349 1.00 0.00 O ATOM 128 CB PRO A 12 -8.312 11.624 -7.376 1.00 0.00 C ATOM 129 CG PRO A 12 -8.104 12.531 -6.213 1.00 0.00 C ATOM 130 CD PRO A 12 -9.235 12.252 -5.263 1.00 0.00 C ATOM 0 HA PRO A 12 -9.652 9.870 -7.446 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.369 11.395 -7.873 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.963 12.080 -8.122 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.141 12.343 -5.739 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.106 13.575 -6.527 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.927 12.374 -4.225 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.074 12.928 -5.428 1.00 0.00 H new ATOM 138 N TYR A 13 -7.364 9.333 -5.259 1.00 0.00 N ATOM 139 CA TYR A 13 -6.332 8.386 -4.851 1.00 0.00 C ATOM 140 C TYR A 13 -6.952 7.148 -4.209 1.00 0.00 C ATOM 141 O TYR A 13 -7.581 7.229 -3.154 1.00 0.00 O ATOM 142 CB TYR A 13 -5.361 9.049 -3.872 1.00 0.00 C ATOM 143 CG TYR A 13 -4.781 10.349 -4.382 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.658 10.358 -5.201 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.355 11.568 -4.044 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.125 11.543 -5.668 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.829 12.758 -4.508 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.714 12.741 -5.320 1.00 0.00 C ATOM 149 OH TYR A 13 -3.186 13.924 -5.783 1.00 0.00 O ATOM 0 H TYR A 13 -7.646 9.989 -4.531 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.786 8.076 -5.742 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.878 9.236 -2.931 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.547 8.357 -3.656 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.195 9.422 -5.477 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.227 11.586 -3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.251 11.532 -6.303 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.288 13.697 -4.236 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.719 14.674 -5.447 1.00 0.00 H new ATOM 159 N LYS A 14 -6.769 6.002 -4.855 1.00 0.00 N ATOM 160 CA LYS A 14 -7.306 4.744 -4.349 1.00 0.00 C ATOM 161 C LYS A 14 -6.422 3.570 -4.758 1.00 0.00 C ATOM 162 O LYS A 14 -5.778 3.601 -5.807 1.00 0.00 O ATOM 163 CB LYS A 14 -8.730 4.529 -4.869 1.00 0.00 C ATOM 164 CG LYS A 14 -9.395 3.278 -4.320 1.00 0.00 C ATOM 165 CD LYS A 14 -10.567 2.845 -5.185 1.00 0.00 C ATOM 166 CE LYS A 14 -10.130 1.875 -6.272 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.408 2.568 -7.376 1.00 0.00 N ATOM 0 H LYS A 14 -6.253 5.918 -5.731 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.326 4.798 -3.261 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.337 5.397 -4.610 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.706 4.470 -5.957 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.665 2.471 -4.265 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.741 3.465 -3.303 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.327 2.375 -4.561 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.027 3.721 -5.642 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.484 1.111 -5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.004 1.363 -6.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.454 1.988 -8.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.852 3.491 -7.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.414 2.709 -7.106 1.00 0.00 H new ATOM 181 N CYS A 15 -6.396 2.536 -3.924 1.00 0.00 N ATOM 182 CA CYS A 15 -5.592 1.352 -4.198 1.00 0.00 C ATOM 183 C CYS A 15 -6.325 0.403 -5.141 1.00 0.00 C ATOM 184 O CYS A 15 -7.454 -0.005 -4.873 1.00 0.00 O ATOM 185 CB CYS A 15 -5.249 0.629 -2.894 1.00 0.00 C ATOM 186 SG CYS A 15 -4.133 -0.795 -3.104 1.00 0.00 S ATOM 0 H CYS A 15 -6.923 2.495 -3.052 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.669 1.674 -4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.789 1.340 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.173 0.287 -2.427 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.901 -1.339 -1.946 1.00 0.00 H new ATOM 191 N ASN A 16 -5.674 0.055 -6.247 1.00 0.00 N ATOM 192 CA ASN A 16 -6.264 -0.845 -7.230 1.00 0.00 C ATOM 193 C ASN A 16 -5.985 -2.301 -6.871 1.00 0.00 C ATOM 194 O ASN A 16 -6.120 -3.194 -7.707 1.00 0.00 O ATOM 195 CB ASN A 16 -5.718 -0.539 -8.626 1.00 0.00 C ATOM 196 CG ASN A 16 -6.233 0.780 -9.172 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.988 1.840 -8.596 1.00 0.00 O ATOM 198 ND2 ASN A 16 -6.950 0.718 -10.288 1.00 0.00 N ATOM 0 H ASN A 16 -4.738 0.383 -6.484 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.343 -0.688 -7.227 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.629 -0.514 -8.590 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.996 -1.344 -9.306 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.323 1.572 -10.703 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.128 -0.184 -10.731 1.00 0.00 H new ATOM 205 N GLU A 17 -5.594 -2.533 -5.622 1.00 0.00 N ATOM 206 CA GLU A 17 -5.295 -3.880 -5.152 1.00 0.00 C ATOM 207 C GLU A 17 -6.409 -4.401 -4.248 1.00 0.00 C ATOM 208 O GLU A 17 -7.027 -5.427 -4.534 1.00 0.00 O ATOM 209 CB GLU A 17 -3.963 -3.899 -4.401 1.00 0.00 C ATOM 210 CG GLU A 17 -2.845 -3.169 -5.126 1.00 0.00 C ATOM 211 CD GLU A 17 -2.612 -3.702 -6.526 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.524 -3.574 -7.369 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.516 -4.246 -6.778 1.00 0.00 O ATOM 0 H GLU A 17 -5.477 -1.805 -4.917 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.222 -4.532 -6.022 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.103 -3.448 -3.419 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.663 -4.934 -4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.085 -2.107 -5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.924 -3.258 -4.549 1.00 0.00 H new ATOM 220 N CYS A 18 -6.659 -3.687 -3.156 1.00 0.00 N ATOM 221 CA CYS A 18 -7.696 -4.076 -2.208 1.00 0.00 C ATOM 222 C CYS A 18 -8.956 -3.238 -2.407 1.00 0.00 C ATOM 223 O CYS A 18 -10.060 -3.772 -2.511 1.00 0.00 O ATOM 224 CB CYS A 18 -7.189 -3.922 -0.773 1.00 0.00 C ATOM 225 SG CYS A 18 -6.548 -2.262 -0.385 1.00 0.00 S ATOM 0 H CYS A 18 -6.157 -2.835 -2.905 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.944 -5.122 -2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.001 -4.156 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.401 -4.654 -0.597 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.695 -1.902 -1.298 1.00 0.00 H new ATOM 230 N GLY A 19 -8.782 -1.921 -2.459 1.00 0.00 N ATOM 231 CA GLY A 19 -9.912 -1.030 -2.645 1.00 0.00 C ATOM 232 C GLY A 19 -9.988 0.041 -1.575 1.00 0.00 C ATOM 233 O GLY A 19 -11.077 0.450 -1.171 1.00 0.00 O ATOM 0 H GLY A 19 -7.878 -1.455 -2.376 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.840 -0.557 -3.624 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.834 -1.611 -2.639 1.00 0.00 H new ATOM 237 N LYS A 20 -8.829 0.497 -1.113 1.00 0.00 N ATOM 238 CA LYS A 20 -8.766 1.528 -0.083 1.00 0.00 C ATOM 239 C LYS A 20 -8.502 2.898 -0.699 1.00 0.00 C ATOM 240 O LYS A 20 -7.606 3.054 -1.529 1.00 0.00 O ATOM 241 CB LYS A 20 -7.673 1.195 0.935 1.00 0.00 C ATOM 242 CG LYS A 20 -8.033 0.045 1.860 1.00 0.00 C ATOM 243 CD LYS A 20 -7.061 -0.060 3.023 1.00 0.00 C ATOM 244 CE LYS A 20 -7.634 -0.900 4.154 1.00 0.00 C ATOM 245 NZ LYS A 20 -8.520 -0.100 5.044 1.00 0.00 N ATOM 0 H LYS A 20 -7.919 0.168 -1.436 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.730 1.558 0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.755 0.948 0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.465 2.081 1.535 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.044 0.186 2.241 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.032 -0.889 1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.126 -0.501 2.678 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.825 0.938 3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.197 -1.735 3.737 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.819 -1.325 4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.891 -0.708 5.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.977 0.682 5.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.312 0.285 4.490 1.00 0.00 H new ATOM 259 N VAL A 21 -9.287 3.888 -0.287 1.00 0.00 N ATOM 260 CA VAL A 21 -9.136 5.246 -0.797 1.00 0.00 C ATOM 261 C VAL A 21 -8.315 6.104 0.159 1.00 0.00 C ATOM 262 O VAL A 21 -8.244 5.824 1.356 1.00 0.00 O ATOM 263 CB VAL A 21 -10.504 5.916 -1.024 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.337 7.237 -1.759 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.432 4.985 -1.789 1.00 0.00 C ATOM 0 H VAL A 21 -10.034 3.775 0.398 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.615 5.169 -1.751 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.953 6.123 -0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.314 7.695 -1.910 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.710 7.905 -1.168 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.867 7.058 -2.726 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.394 5.474 -1.941 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.990 4.745 -2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.577 4.067 -1.219 1.00 0.00 H new ATOM 275 N PHE A 22 -7.695 7.150 -0.377 1.00 0.00 N ATOM 276 CA PHE A 22 -6.878 8.049 0.429 1.00 0.00 C ATOM 277 C PHE A 22 -7.005 9.488 -0.064 1.00 0.00 C ATOM 278 O PHE A 22 -7.398 9.734 -1.204 1.00 0.00 O ATOM 279 CB PHE A 22 -5.412 7.613 0.390 1.00 0.00 C ATOM 280 CG PHE A 22 -5.216 6.146 0.647 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.042 5.672 1.937 1.00 0.00 C ATOM 282 CD2 PHE A 22 -5.206 5.241 -0.403 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.862 4.322 2.176 1.00 0.00 C ATOM 284 CE2 PHE A 22 -5.027 3.891 -0.169 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.853 3.431 1.122 1.00 0.00 C ATOM 0 H PHE A 22 -7.743 7.396 -1.366 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.237 8.002 1.457 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.993 7.862 -0.585 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.852 8.182 1.132 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.047 6.365 2.766 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.340 5.595 -1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.729 3.965 3.187 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.023 3.196 -0.995 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.710 2.376 1.306 1.00 0.00 H new ATOM 295 N THR A 23 -6.669 10.437 0.805 1.00 0.00 N ATOM 296 CA THR A 23 -6.747 11.851 0.461 1.00 0.00 C ATOM 297 C THR A 23 -5.452 12.332 -0.183 1.00 0.00 C ATOM 298 O THR A 23 -5.428 13.364 -0.853 1.00 0.00 O ATOM 299 CB THR A 23 -7.042 12.715 1.701 1.00 0.00 C ATOM 300 OG1 THR A 23 -7.131 14.095 1.326 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.958 12.539 2.754 1.00 0.00 C ATOM 0 H THR A 23 -6.340 10.251 1.752 1.00 0.00 H new ATOM 0 HA THR A 23 -7.565 11.959 -0.251 1.00 0.00 H new ATOM 0 HB THR A 23 -7.993 12.392 2.124 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.320 14.638 2.120 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.188 13.159 3.620 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.912 11.493 3.058 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.996 12.838 2.339 1.00 0.00 H new ATOM 309 N GLN A 24 -4.378 11.576 0.022 1.00 0.00 N ATOM 310 CA GLN A 24 -3.078 11.927 -0.539 1.00 0.00 C ATOM 311 C GLN A 24 -2.377 10.694 -1.100 1.00 0.00 C ATOM 312 O GLN A 24 -2.476 9.603 -0.540 1.00 0.00 O ATOM 313 CB GLN A 24 -2.201 12.588 0.525 1.00 0.00 C ATOM 314 CG GLN A 24 -2.802 13.858 1.106 1.00 0.00 C ATOM 315 CD GLN A 24 -2.992 14.943 0.065 1.00 0.00 C ATOM 316 OE1 GLN A 24 -4.119 15.320 -0.257 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.887 15.453 -0.467 1.00 0.00 N ATOM 0 H GLN A 24 -4.382 10.717 0.572 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.240 12.632 -1.354 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.025 11.877 1.332 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.230 12.822 0.089 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.764 13.625 1.562 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.155 14.231 1.900 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.973 15.111 -0.170 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.952 16.187 -1.172 1.00 0.00 H new ATOM 326 N ASN A 25 -1.668 10.876 -2.209 1.00 0.00 N ATOM 327 CA ASN A 25 -0.951 9.778 -2.847 1.00 0.00 C ATOM 328 C ASN A 25 0.065 9.163 -1.889 1.00 0.00 C ATOM 329 O ASN A 25 0.074 7.952 -1.670 1.00 0.00 O ATOM 330 CB ASN A 25 -0.244 10.269 -4.112 1.00 0.00 C ATOM 331 CG ASN A 25 0.151 9.130 -5.032 1.00 0.00 C ATOM 332 OD1 ASN A 25 -0.472 8.069 -5.028 1.00 0.00 O ATOM 333 ND2 ASN A 25 1.192 9.347 -5.827 1.00 0.00 N ATOM 0 H ASN A 25 -1.575 11.773 -2.685 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.677 9.012 -3.119 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.900 10.955 -4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.646 10.832 -3.832 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.505 8.618 -6.468 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.679 10.243 -5.797 1.00 0.00 H new ATOM 340 N SER A 26 0.920 10.008 -1.320 1.00 0.00 N ATOM 341 CA SER A 26 1.942 9.548 -0.387 1.00 0.00 C ATOM 342 C SER A 26 1.422 8.392 0.462 1.00 0.00 C ATOM 343 O SER A 26 2.061 7.344 0.563 1.00 0.00 O ATOM 344 CB SER A 26 2.393 10.697 0.516 1.00 0.00 C ATOM 345 OG SER A 26 3.112 11.672 -0.219 1.00 0.00 O ATOM 0 H SER A 26 0.925 11.014 -1.489 1.00 0.00 H new ATOM 0 HA SER A 26 2.795 9.195 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.523 11.158 0.984 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.019 10.308 1.319 1.00 0.00 H new ATOM 0 HG SER A 26 3.387 12.396 0.381 1.00 0.00 H new ATOM 351 N HIS A 27 0.258 8.591 1.072 1.00 0.00 N ATOM 352 CA HIS A 27 -0.349 7.566 1.913 1.00 0.00 C ATOM 353 C HIS A 27 -0.672 6.316 1.099 1.00 0.00 C ATOM 354 O HIS A 27 -0.477 5.192 1.564 1.00 0.00 O ATOM 355 CB HIS A 27 -1.621 8.103 2.571 1.00 0.00 C ATOM 356 CG HIS A 27 -1.394 9.329 3.401 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.396 10.223 3.712 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.271 9.805 3.987 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.899 11.198 4.452 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.611 10.968 4.634 1.00 0.00 N ATOM 0 H HIS A 27 -0.283 9.452 1.000 1.00 0.00 H new ATOM 0 HA HIS A 27 0.367 7.298 2.690 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.353 8.329 1.796 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.052 7.324 3.199 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.710 9.354 3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.452 12.040 4.842 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.027 11.558 5.168 1.00 0.00 H new ATOM 368 N LEU A 28 -1.167 6.520 -0.117 1.00 0.00 N ATOM 369 CA LEU A 28 -1.518 5.410 -0.996 1.00 0.00 C ATOM 370 C LEU A 28 -0.279 4.606 -1.379 1.00 0.00 C ATOM 371 O LEU A 28 -0.254 3.383 -1.244 1.00 0.00 O ATOM 372 CB LEU A 28 -2.212 5.930 -2.255 1.00 0.00 C ATOM 373 CG LEU A 28 -2.284 4.957 -3.433 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.008 3.683 -3.028 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.973 5.610 -4.622 1.00 0.00 C ATOM 0 H LEU A 28 -1.334 7.443 -0.517 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.202 4.754 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.228 6.224 -1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.695 6.831 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.268 4.695 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.050 3.002 -3.878 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.473 3.206 -2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.021 3.926 -2.708 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.015 4.904 -5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.985 5.901 -4.341 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.413 6.494 -4.927 1.00 0.00 H new ATOM 387 N ALA A 29 0.748 5.302 -1.855 1.00 0.00 N ATOM 388 CA ALA A 29 1.991 4.654 -2.254 1.00 0.00 C ATOM 389 C ALA A 29 2.539 3.781 -1.130 1.00 0.00 C ATOM 390 O ALA A 29 2.851 2.608 -1.339 1.00 0.00 O ATOM 391 CB ALA A 29 3.021 5.696 -2.665 1.00 0.00 C ATOM 0 H ALA A 29 0.744 6.315 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 29 1.779 4.011 -3.109 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.944 5.198 -2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.637 6.276 -3.504 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.220 6.361 -1.825 1.00 0.00 H new ATOM 397 N ARG A 30 2.656 4.360 0.060 1.00 0.00 N ATOM 398 CA ARG A 30 3.168 3.634 1.216 1.00 0.00 C ATOM 399 C ARG A 30 2.261 2.458 1.566 1.00 0.00 C ATOM 400 O ARG A 30 2.730 1.409 2.010 1.00 0.00 O ATOM 401 CB ARG A 30 3.294 4.571 2.419 1.00 0.00 C ATOM 402 CG ARG A 30 1.960 5.095 2.924 1.00 0.00 C ATOM 403 CD ARG A 30 2.116 5.835 4.244 1.00 0.00 C ATOM 404 NE ARG A 30 2.045 4.931 5.389 1.00 0.00 N ATOM 405 CZ ARG A 30 2.567 5.210 6.578 1.00 0.00 C ATOM 406 NH1 ARG A 30 3.195 6.360 6.777 1.00 0.00 N ATOM 407 NH2 ARG A 30 2.461 4.336 7.571 1.00 0.00 N ATOM 0 H ARG A 30 2.403 5.330 0.249 1.00 0.00 H new ATOM 0 HA ARG A 30 4.154 3.246 0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.798 4.043 3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.927 5.415 2.147 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.525 5.763 2.180 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.266 4.264 3.051 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.071 6.360 4.255 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.336 6.591 4.330 1.00 0.00 H new ATOM 0 HE ARG A 30 1.569 4.037 5.269 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.279 7.034 6.016 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.595 6.571 7.691 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.979 3.450 7.421 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.862 4.550 8.484 1.00 0.00 H new ATOM 421 N HIS A 31 0.960 2.641 1.364 1.00 0.00 N ATOM 422 CA HIS A 31 -0.014 1.595 1.658 1.00 0.00 C ATOM 423 C HIS A 31 0.217 0.374 0.774 1.00 0.00 C ATOM 424 O HIS A 31 0.179 -0.763 1.246 1.00 0.00 O ATOM 425 CB HIS A 31 -1.435 2.122 1.460 1.00 0.00 C ATOM 426 CG HIS A 31 -2.469 1.041 1.383 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.876 0.309 2.478 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.181 0.571 0.332 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.792 -0.566 2.104 1.00 0.00 C ATOM 430 NE2 HIS A 31 -3.996 -0.427 0.807 1.00 0.00 N ATOM 0 H HIS A 31 0.556 3.503 0.998 1.00 0.00 H new ATOM 0 HA HIS A 31 0.113 1.297 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.683 2.793 2.283 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.470 2.713 0.545 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.120 0.916 -0.689 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.290 -1.275 2.749 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.652 -0.972 0.248 1.00 0.00 H new ATOM 438 N ARG A 32 0.455 0.616 -0.511 1.00 0.00 N ATOM 439 CA ARG A 32 0.690 -0.464 -1.461 1.00 0.00 C ATOM 440 C ARG A 32 1.655 -1.496 -0.884 1.00 0.00 C ATOM 441 O ARG A 32 1.646 -2.660 -1.284 1.00 0.00 O ATOM 442 CB ARG A 32 1.247 0.093 -2.772 1.00 0.00 C ATOM 443 CG ARG A 32 0.329 1.100 -3.445 1.00 0.00 C ATOM 444 CD ARG A 32 -0.760 0.410 -4.251 1.00 0.00 C ATOM 445 NE ARG A 32 -0.207 -0.433 -5.308 1.00 0.00 N ATOM 446 CZ ARG A 32 0.141 0.023 -6.506 1.00 0.00 C ATOM 447 NH1 ARG A 32 -0.006 1.308 -6.798 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.637 -0.806 -7.415 1.00 0.00 N ATOM 0 H ARG A 32 0.490 1.551 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.264 -0.954 -1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.209 0.566 -2.576 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.432 -0.733 -3.459 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.126 1.740 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.914 1.746 -4.100 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.373 -0.198 -3.586 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.416 1.161 -4.692 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.081 -1.427 -5.115 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.387 1.949 -6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.262 1.656 -7.719 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.752 -1.795 -7.194 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.904 -0.454 -8.335 1.00 0.00 H new ATOM 462 N ARG A 33 2.485 -1.061 0.058 1.00 0.00 N ATOM 463 CA ARG A 33 3.457 -1.946 0.688 1.00 0.00 C ATOM 464 C ARG A 33 2.768 -3.164 1.296 1.00 0.00 C ATOM 465 O ARG A 33 3.227 -4.295 1.135 1.00 0.00 O ATOM 466 CB ARG A 33 4.236 -1.195 1.769 1.00 0.00 C ATOM 467 CG ARG A 33 5.280 -0.239 1.215 1.00 0.00 C ATOM 468 CD ARG A 33 6.195 0.284 2.311 1.00 0.00 C ATOM 469 NE ARG A 33 7.200 -0.700 2.702 1.00 0.00 N ATOM 470 CZ ARG A 33 7.791 -0.714 3.891 1.00 0.00 C ATOM 471 NH1 ARG A 33 7.479 0.198 4.801 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.696 -1.643 4.173 1.00 0.00 N ATOM 0 H ARG A 33 2.504 -0.101 0.402 1.00 0.00 H new ATOM 0 HA ARG A 33 4.151 -2.288 -0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.535 -0.635 2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.727 -1.918 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.874 -0.748 0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.784 0.598 0.724 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.691 1.191 1.966 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.598 0.558 3.181 1.00 0.00 H new ATOM 0 HE ARG A 33 7.463 -1.416 2.025 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.783 0.913 4.589 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.935 0.185 5.713 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.938 -2.347 3.476 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.149 -1.653 5.087 1.00 0.00 H new ATOM 486 N VAL A 34 1.664 -2.925 1.997 1.00 0.00 N ATOM 487 CA VAL A 34 0.912 -4.002 2.629 1.00 0.00 C ATOM 488 C VAL A 34 0.765 -5.194 1.691 1.00 0.00 C ATOM 489 O VAL A 34 0.550 -6.323 2.132 1.00 0.00 O ATOM 490 CB VAL A 34 -0.488 -3.529 3.064 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.380 -2.453 4.134 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.275 -3.023 1.864 1.00 0.00 C ATOM 0 H VAL A 34 1.271 -1.995 2.141 1.00 0.00 H new ATOM 0 HA VAL A 34 1.475 -4.306 3.511 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.024 -4.377 3.490 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.379 -2.131 4.429 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.143 -2.854 5.002 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.174 -1.601 3.739 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.262 -2.693 2.189 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.745 -2.187 1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.383 -3.826 1.135 1.00 0.00 H new ATOM 502 N HIS A 35 0.882 -4.936 0.392 1.00 0.00 N ATOM 503 CA HIS A 35 0.763 -5.988 -0.611 1.00 0.00 C ATOM 504 C HIS A 35 2.140 -6.442 -1.088 1.00 0.00 C ATOM 505 O HIS A 35 2.457 -7.632 -1.060 1.00 0.00 O ATOM 506 CB HIS A 35 -0.065 -5.499 -1.799 1.00 0.00 C ATOM 507 CG HIS A 35 -1.443 -5.048 -1.423 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.460 -5.923 -1.105 1.00 0.00 N ATOM 509 CD2 HIS A 35 -1.970 -3.806 -1.315 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.553 -5.239 -0.818 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.282 -3.952 -0.937 1.00 0.00 N ATOM 0 H HIS A 35 1.059 -4.007 0.010 1.00 0.00 H new ATOM 0 HA HIS A 35 0.258 -6.838 -0.152 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.459 -4.674 -2.282 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.142 -6.301 -2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.455 -2.874 -1.493 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.506 -5.661 -0.534 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.940 -3.190 -0.775 1.00 0.00 H new