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 26 SER OG : rot 180:sc=-0.00167 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.283 X(o=-0.28,f=-0.17) USER MOD Set 2.1: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 24 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.2) USER MOD Set 3.1: A 15 CYS SG : rot 149:sc= -1.87 USER MOD Set 3.2: A 18 CYS SG : rot -47:sc= -0.0998 USER MOD Set 3.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.4: A 31 HIS : no HD1:sc= -1.86 K(o=-5.4,f=-10!) USER MOD Set 3.5: A 35 HIS : no HD1:sc= -1.61 X(o=-5.4,f=-5.2) USER MOD Set 4.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 25 ASN : amide:sc= -1.16 K(o=-1.2,f=-4!) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= 0.0132 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-4.47e-05 K(o=-4.5e-05,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.280 10.870 -5.299 1.00 0.00 N ATOM 125 CA PRO A 12 -9.074 10.083 -6.519 1.00 0.00 C ATOM 126 C PRO A 12 -8.082 8.943 -6.312 1.00 0.00 C ATOM 127 O PRO A 12 -7.977 8.041 -7.143 1.00 0.00 O ATOM 128 CB PRO A 12 -8.513 11.106 -7.510 1.00 0.00 C ATOM 129 CG PRO A 12 -7.876 12.149 -6.658 1.00 0.00 C ATOM 130 CD PRO A 12 -8.702 12.220 -5.403 1.00 0.00 C ATOM 0 HA PRO A 12 -9.993 9.603 -6.855 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.789 10.648 -8.184 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.302 11.530 -8.131 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.842 11.889 -6.431 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.858 13.112 -7.168 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.092 12.464 -4.533 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.476 12.984 -5.474 1.00 0.00 H new ATOM 138 N TYR A 13 -7.359 8.989 -5.199 1.00 0.00 N ATOM 139 CA TYR A 13 -6.374 7.961 -4.884 1.00 0.00 C ATOM 140 C TYR A 13 -7.045 6.730 -4.282 1.00 0.00 C ATOM 141 O TYR A 13 -7.585 6.781 -3.176 1.00 0.00 O ATOM 142 CB TYR A 13 -5.325 8.509 -3.916 1.00 0.00 C ATOM 143 CG TYR A 13 -4.645 9.767 -4.408 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.500 9.699 -5.193 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.146 11.022 -4.088 1.00 0.00 C ATOM 146 CE1 TYR A 13 -2.875 10.845 -5.644 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.529 12.173 -4.536 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.393 12.080 -5.314 1.00 0.00 C ATOM 149 OH TYR A 13 -2.774 13.225 -5.761 1.00 0.00 O ATOM 0 H TYR A 13 -7.436 9.727 -4.499 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.883 7.668 -5.812 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.800 8.714 -2.957 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.570 7.743 -3.740 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.092 8.734 -5.455 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.034 11.099 -3.478 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.985 10.775 -6.252 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.933 13.141 -4.279 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.266 14.009 -5.441 1.00 0.00 H new ATOM 159 N LYS A 14 -7.007 5.624 -5.016 1.00 0.00 N ATOM 160 CA LYS A 14 -7.608 4.378 -4.556 1.00 0.00 C ATOM 161 C LYS A 14 -6.655 3.205 -4.761 1.00 0.00 C ATOM 162 O LYS A 14 -5.878 3.183 -5.716 1.00 0.00 O ATOM 163 CB LYS A 14 -8.921 4.117 -5.298 1.00 0.00 C ATOM 164 CG LYS A 14 -9.569 2.791 -4.941 1.00 0.00 C ATOM 165 CD LYS A 14 -10.521 2.934 -3.765 1.00 0.00 C ATOM 166 CE LYS A 14 -11.660 1.929 -3.845 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.798 2.310 -2.964 1.00 0.00 N ATOM 0 H LYS A 14 -6.566 5.565 -5.934 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.812 4.475 -3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.620 4.924 -5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.733 4.142 -6.371 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.111 2.406 -5.805 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.797 2.061 -4.698 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.974 2.792 -2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.927 3.945 -3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.007 1.855 -4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.295 0.942 -3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.664 1.836 -3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.593 2.020 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.933 3.341 -2.998 1.00 0.00 H new ATOM 181 N CYS A 15 -6.720 2.231 -3.860 1.00 0.00 N ATOM 182 CA CYS A 15 -5.863 1.054 -3.942 1.00 0.00 C ATOM 183 C CYS A 15 -6.517 -0.037 -4.784 1.00 0.00 C ATOM 184 O CYS A 15 -7.639 -0.460 -4.508 1.00 0.00 O ATOM 185 CB CYS A 15 -5.561 0.519 -2.540 1.00 0.00 C ATOM 186 SG CYS A 15 -4.421 -0.902 -2.517 1.00 0.00 S ATOM 0 H CYS A 15 -7.358 2.233 -3.064 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.929 1.348 -4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.135 1.323 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.497 0.228 -2.064 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.721 -0.879 -1.421 1.00 0.00 H new ATOM 191 N ASN A 16 -5.807 -0.487 -5.814 1.00 0.00 N ATOM 192 CA ASN A 16 -6.318 -1.528 -6.698 1.00 0.00 C ATOM 193 C ASN A 16 -6.003 -2.915 -6.144 1.00 0.00 C ATOM 194 O ASN A 16 -6.076 -3.911 -6.862 1.00 0.00 O ATOM 195 CB ASN A 16 -5.719 -1.377 -8.098 1.00 0.00 C ATOM 196 CG ASN A 16 -6.236 -0.147 -8.818 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.423 0.172 -8.751 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.345 0.549 -9.513 1.00 0.00 N ATOM 0 H ASN A 16 -4.876 -0.147 -6.057 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.401 -1.418 -6.760 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.633 -1.320 -8.022 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.951 -2.264 -8.687 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.634 1.386 -10.020 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.371 0.247 -9.540 1.00 0.00 H new ATOM 205 N GLU A 17 -5.653 -2.969 -4.863 1.00 0.00 N ATOM 206 CA GLU A 17 -5.326 -4.233 -4.214 1.00 0.00 C ATOM 207 C GLU A 17 -6.456 -4.678 -3.290 1.00 0.00 C ATOM 208 O GLU A 17 -6.949 -5.802 -3.390 1.00 0.00 O ATOM 209 CB GLU A 17 -4.025 -4.103 -3.420 1.00 0.00 C ATOM 210 CG GLU A 17 -2.924 -3.373 -4.171 1.00 0.00 C ATOM 211 CD GLU A 17 -2.614 -4.006 -5.513 1.00 0.00 C ATOM 212 OE1 GLU A 17 -1.891 -5.024 -5.536 1.00 0.00 O ATOM 213 OE2 GLU A 17 -3.095 -3.484 -6.541 1.00 0.00 O ATOM 0 H GLU A 17 -5.589 -2.153 -4.255 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.195 -4.987 -4.990 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.229 -3.576 -2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.672 -5.099 -3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.220 -2.335 -4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.020 -3.361 -3.562 1.00 0.00 H new ATOM 220 N CYS A 18 -6.862 -3.788 -2.390 1.00 0.00 N ATOM 221 CA CYS A 18 -7.933 -4.088 -1.447 1.00 0.00 C ATOM 222 C CYS A 18 -9.171 -3.247 -1.745 1.00 0.00 C ATOM 223 O CYS A 18 -10.285 -3.766 -1.814 1.00 0.00 O ATOM 224 CB CYS A 18 -7.464 -3.833 -0.013 1.00 0.00 C ATOM 225 SG CYS A 18 -6.856 -2.141 0.281 1.00 0.00 S ATOM 0 H CYS A 18 -6.465 -2.853 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.195 -5.141 -1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.290 -4.034 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.671 -4.540 0.230 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.037 -1.803 -0.671 1.00 0.00 H new ATOM 230 N GLY A 19 -8.968 -1.945 -1.923 1.00 0.00 N ATOM 231 CA GLY A 19 -10.076 -1.054 -2.212 1.00 0.00 C ATOM 232 C GLY A 19 -10.164 0.098 -1.231 1.00 0.00 C ATOM 233 O GLY A 19 -11.257 0.497 -0.827 1.00 0.00 O ATOM 0 H GLY A 19 -8.056 -1.492 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.967 -0.659 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.008 -1.619 -2.189 1.00 0.00 H new ATOM 237 N LYS A 20 -9.012 0.634 -0.845 1.00 0.00 N ATOM 238 CA LYS A 20 -8.962 1.747 0.095 1.00 0.00 C ATOM 239 C LYS A 20 -8.626 3.051 -0.622 1.00 0.00 C ATOM 240 O LYS A 20 -7.792 3.076 -1.528 1.00 0.00 O ATOM 241 CB LYS A 20 -7.927 1.473 1.188 1.00 0.00 C ATOM 242 CG LYS A 20 -8.402 0.486 2.241 1.00 0.00 C ATOM 243 CD LYS A 20 -7.478 0.470 3.447 1.00 0.00 C ATOM 244 CE LYS A 20 -7.988 -0.472 4.528 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.544 -1.874 4.295 1.00 0.00 N ATOM 0 H LYS A 20 -8.099 0.315 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.946 1.847 0.552 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.017 1.090 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.667 2.413 1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.411 0.749 2.558 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.454 -0.513 1.808 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.479 0.163 3.137 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.390 1.478 3.853 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.632 -0.135 5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.077 -0.436 4.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.911 -2.485 5.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.905 -2.205 3.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.505 -1.913 4.292 1.00 0.00 H new ATOM 259 N VAL A 21 -9.278 4.133 -0.210 1.00 0.00 N ATOM 260 CA VAL A 21 -9.046 5.441 -0.812 1.00 0.00 C ATOM 261 C VAL A 21 -8.254 6.344 0.126 1.00 0.00 C ATOM 262 O VAL A 21 -8.387 6.259 1.347 1.00 0.00 O ATOM 263 CB VAL A 21 -10.373 6.135 -1.175 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.141 7.214 -2.222 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.390 5.115 -1.665 1.00 0.00 C ATOM 0 H VAL A 21 -9.971 4.130 0.538 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.471 5.273 -1.723 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.772 6.611 -0.279 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.089 7.694 -2.466 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.448 7.958 -1.830 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.720 6.764 -3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.321 5.622 -1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.001 4.609 -2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.577 4.382 -0.880 1.00 0.00 H new ATOM 275 N PHE A 22 -7.428 7.210 -0.453 1.00 0.00 N ATOM 276 CA PHE A 22 -6.613 8.130 0.331 1.00 0.00 C ATOM 277 C PHE A 22 -6.715 9.550 -0.217 1.00 0.00 C ATOM 278 O PHE A 22 -6.961 9.753 -1.407 1.00 0.00 O ATOM 279 CB PHE A 22 -5.152 7.676 0.333 1.00 0.00 C ATOM 280 CG PHE A 22 -4.957 6.285 0.865 1.00 0.00 C ATOM 281 CD1 PHE A 22 -4.827 6.062 2.227 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.904 5.200 0.005 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.649 4.783 2.720 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.726 3.919 0.492 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.597 3.711 1.851 1.00 0.00 C ATOM 0 H PHE A 22 -7.306 7.293 -1.462 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.989 8.127 1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.763 7.725 -0.684 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.565 8.371 0.933 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.865 6.897 2.911 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.003 5.357 -1.059 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.551 4.622 3.783 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.688 3.082 -0.189 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.456 2.711 2.234 1.00 0.00 H new ATOM 295 N THR A 23 -6.524 10.532 0.659 1.00 0.00 N ATOM 296 CA THR A 23 -6.596 11.933 0.264 1.00 0.00 C ATOM 297 C THR A 23 -5.328 12.365 -0.465 1.00 0.00 C ATOM 298 O THR A 23 -5.374 13.205 -1.363 1.00 0.00 O ATOM 299 CB THR A 23 -6.811 12.850 1.483 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.896 14.216 1.060 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.676 12.694 2.484 1.00 0.00 C ATOM 0 H THR A 23 -6.318 10.382 1.647 1.00 0.00 H new ATOM 0 HA THR A 23 -7.449 12.028 -0.408 1.00 0.00 H new ATOM 0 HB THR A 23 -7.744 12.561 1.967 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.034 14.792 1.841 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.850 13.351 3.336 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.632 11.660 2.826 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.732 12.959 2.008 1.00 0.00 H new ATOM 309 N GLN A 24 -4.199 11.784 -0.073 1.00 0.00 N ATOM 310 CA GLN A 24 -2.919 12.110 -0.691 1.00 0.00 C ATOM 311 C GLN A 24 -2.347 10.902 -1.426 1.00 0.00 C ATOM 312 O GLN A 24 -2.873 9.795 -1.326 1.00 0.00 O ATOM 313 CB GLN A 24 -1.927 12.594 0.368 1.00 0.00 C ATOM 314 CG GLN A 24 -2.264 13.964 0.936 1.00 0.00 C ATOM 315 CD GLN A 24 -2.300 15.044 -0.127 1.00 0.00 C ATOM 316 OE1 GLN A 24 -1.262 15.447 -0.654 1.00 0.00 O ATOM 317 NE2 GLN A 24 -3.497 15.519 -0.448 1.00 0.00 N ATOM 0 H GLN A 24 -4.144 11.086 0.669 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.085 12.908 -1.415 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.895 11.870 1.182 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.929 12.626 -0.069 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.232 13.918 1.435 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.527 14.230 1.694 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.331 15.156 0.014 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.583 16.247 -1.157 1.00 0.00 H new ATOM 326 N ASN A 25 -1.265 11.125 -2.166 1.00 0.00 N ATOM 327 CA ASN A 25 -0.622 10.055 -2.920 1.00 0.00 C ATOM 328 C ASN A 25 0.318 9.249 -2.027 1.00 0.00 C ATOM 329 O ASN A 25 0.372 8.023 -2.113 1.00 0.00 O ATOM 330 CB ASN A 25 0.154 10.633 -4.105 1.00 0.00 C ATOM 331 CG ASN A 25 1.046 11.791 -3.703 1.00 0.00 C ATOM 332 OD1 ASN A 25 2.031 11.611 -2.986 1.00 0.00 O ATOM 333 ND2 ASN A 25 0.704 12.989 -4.164 1.00 0.00 N ATOM 0 H ASN A 25 -0.816 12.036 -2.259 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.400 9.389 -3.293 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.763 9.848 -4.555 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.549 10.967 -4.868 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.266 13.806 -3.927 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.121 13.092 -4.755 1.00 0.00 H new ATOM 340 N SER A 26 1.055 9.949 -1.170 1.00 0.00 N ATOM 341 CA SER A 26 1.995 9.300 -0.264 1.00 0.00 C ATOM 342 C SER A 26 1.330 8.136 0.466 1.00 0.00 C ATOM 343 O SER A 26 1.729 6.981 0.309 1.00 0.00 O ATOM 344 CB SER A 26 2.537 10.308 0.750 1.00 0.00 C ATOM 345 OG SER A 26 1.483 11.017 1.378 1.00 0.00 O ATOM 0 H SER A 26 1.019 10.965 -1.084 1.00 0.00 H new ATOM 0 HA SER A 26 2.823 8.910 -0.857 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.129 9.788 1.503 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.204 11.010 0.249 1.00 0.00 H new ATOM 0 HG SER A 26 1.856 11.654 2.023 1.00 0.00 H new ATOM 351 N HIS A 27 0.314 8.448 1.264 1.00 0.00 N ATOM 352 CA HIS A 27 -0.407 7.429 2.018 1.00 0.00 C ATOM 353 C HIS A 27 -0.686 6.206 1.149 1.00 0.00 C ATOM 354 O HIS A 27 -0.513 5.068 1.588 1.00 0.00 O ATOM 355 CB HIS A 27 -1.721 7.997 2.555 1.00 0.00 C ATOM 356 CG HIS A 27 -1.553 9.271 3.325 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.571 10.184 3.502 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.476 9.781 3.968 1.00 0.00 C ATOM 359 CE1 HIS A 27 -2.128 11.201 4.218 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.859 10.981 4.514 1.00 0.00 N ATOM 0 H HIS A 27 -0.029 9.398 1.405 1.00 0.00 H new ATOM 0 HA HIS A 27 0.218 7.122 2.857 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.399 8.174 1.720 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.193 7.254 3.197 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.502 9.328 4.038 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.705 12.066 4.512 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.261 11.602 5.059 1.00 0.00 H new ATOM 368 N LEU A 28 -1.118 6.448 -0.084 1.00 0.00 N ATOM 369 CA LEU A 28 -1.421 5.366 -1.014 1.00 0.00 C ATOM 370 C LEU A 28 -0.178 4.531 -1.302 1.00 0.00 C ATOM 371 O LEU A 28 -0.205 3.304 -1.201 1.00 0.00 O ATOM 372 CB LEU A 28 -1.982 5.932 -2.320 1.00 0.00 C ATOM 373 CG LEU A 28 -2.117 4.942 -3.477 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.073 3.818 -3.110 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.587 5.655 -4.737 1.00 0.00 C ATOM 0 H LEU A 28 -1.266 7.383 -0.463 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.170 4.722 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.964 6.358 -2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.340 6.752 -2.643 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.137 4.507 -3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.156 3.124 -3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.694 3.289 -2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.055 4.234 -2.885 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.677 4.935 -5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.556 6.118 -4.553 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.864 6.423 -5.011 1.00 0.00 H new ATOM 387 N ALA A 29 0.912 5.203 -1.658 1.00 0.00 N ATOM 388 CA ALA A 29 2.166 4.524 -1.955 1.00 0.00 C ATOM 389 C ALA A 29 2.676 3.756 -0.740 1.00 0.00 C ATOM 390 O ALA A 29 3.211 2.655 -0.870 1.00 0.00 O ATOM 391 CB ALA A 29 3.211 5.525 -2.426 1.00 0.00 C ATOM 0 H ALA A 29 0.951 6.218 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 29 1.981 3.806 -2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.143 5.003 -2.644 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.856 6.025 -3.327 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.384 6.265 -1.645 1.00 0.00 H new ATOM 397 N ARG A 30 2.508 4.345 0.439 1.00 0.00 N ATOM 398 CA ARG A 30 2.953 3.716 1.677 1.00 0.00 C ATOM 399 C ARG A 30 1.989 2.613 2.105 1.00 0.00 C ATOM 400 O ARG A 30 2.298 1.811 2.986 1.00 0.00 O ATOM 401 CB ARG A 30 3.076 4.760 2.789 1.00 0.00 C ATOM 402 CG ARG A 30 4.004 5.912 2.442 1.00 0.00 C ATOM 403 CD ARG A 30 4.633 6.516 3.689 1.00 0.00 C ATOM 404 NE ARG A 30 5.885 5.854 4.046 1.00 0.00 N ATOM 405 CZ ARG A 30 6.595 6.159 5.126 1.00 0.00 C ATOM 406 NH1 ARG A 30 6.179 7.110 5.951 1.00 0.00 N ATOM 407 NH2 ARG A 30 7.725 5.512 5.383 1.00 0.00 N ATOM 0 H ARG A 30 2.067 5.256 0.563 1.00 0.00 H new ATOM 0 HA ARG A 30 3.931 3.270 1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.086 5.157 3.014 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.438 4.273 3.695 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.788 5.560 1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.447 6.680 1.905 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.818 7.577 3.524 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.933 6.441 4.521 1.00 0.00 H new ATOM 0 HE ARG A 30 6.233 5.117 3.432 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.311 7.610 5.757 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.727 7.342 6.780 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.049 4.780 4.751 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.270 5.747 6.213 1.00 0.00 H new ATOM 421 N HIS A 31 0.819 2.580 1.474 1.00 0.00 N ATOM 422 CA HIS A 31 -0.191 1.576 1.789 1.00 0.00 C ATOM 423 C HIS A 31 -0.067 0.372 0.861 1.00 0.00 C ATOM 424 O HIS A 31 0.014 -0.769 1.316 1.00 0.00 O ATOM 425 CB HIS A 31 -1.592 2.178 1.679 1.00 0.00 C ATOM 426 CG HIS A 31 -2.689 1.162 1.759 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.092 0.582 2.944 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.470 0.624 0.794 1.00 0.00 C ATOM 429 CE1 HIS A 31 -4.072 -0.270 2.703 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.321 -0.263 1.406 1.00 0.00 N ATOM 0 H HIS A 31 0.547 3.237 0.742 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.028 1.241 2.814 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.727 2.910 2.475 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.674 2.716 0.734 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.431 0.850 -0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.583 -0.870 3.441 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.030 -0.825 0.935 1.00 0.00 H new ATOM 438 N ARG A 32 -0.055 0.634 -0.442 1.00 0.00 N ATOM 439 CA ARG A 32 0.057 -0.428 -1.434 1.00 0.00 C ATOM 440 C ARG A 32 1.144 -1.425 -1.044 1.00 0.00 C ATOM 441 O ARG A 32 0.956 -2.637 -1.151 1.00 0.00 O ATOM 442 CB ARG A 32 0.362 0.162 -2.812 1.00 0.00 C ATOM 443 CG ARG A 32 -0.764 1.016 -3.372 1.00 0.00 C ATOM 444 CD ARG A 32 -0.563 1.302 -4.852 1.00 0.00 C ATOM 445 NE ARG A 32 0.469 2.310 -5.079 1.00 0.00 N ATOM 446 CZ ARG A 32 0.792 2.774 -6.281 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.165 2.324 -7.359 1.00 0.00 N ATOM 448 NH2 ARG A 32 1.742 3.692 -6.407 1.00 0.00 N ATOM 0 H ARG A 32 -0.121 1.573 -0.835 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.897 -0.954 -1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.267 0.766 -2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.571 -0.651 -3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.716 0.507 -3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.817 1.956 -2.823 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.289 0.380 -5.365 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.503 1.641 -5.287 1.00 0.00 H new ATOM 0 HE ARG A 32 0.969 2.678 -4.270 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.567 1.620 -7.266 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.415 2.682 -8.281 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.225 4.042 -5.580 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.989 4.047 -7.331 1.00 0.00 H new ATOM 462 N ARG A 33 2.280 -0.906 -0.591 1.00 0.00 N ATOM 463 CA ARG A 33 3.398 -1.750 -0.187 1.00 0.00 C ATOM 464 C ARG A 33 2.932 -2.851 0.762 1.00 0.00 C ATOM 465 O ARG A 33 3.456 -3.965 0.741 1.00 0.00 O ATOM 466 CB ARG A 33 4.484 -0.908 0.486 1.00 0.00 C ATOM 467 CG ARG A 33 4.140 -0.495 1.908 1.00 0.00 C ATOM 468 CD ARG A 33 5.349 0.081 2.629 1.00 0.00 C ATOM 469 NE ARG A 33 4.991 0.663 3.919 1.00 0.00 N ATOM 470 CZ ARG A 33 4.888 -0.041 5.041 1.00 0.00 C ATOM 471 NH1 ARG A 33 5.116 -1.347 5.030 1.00 0.00 N ATOM 472 NH2 ARG A 33 4.558 0.561 6.176 1.00 0.00 N ATOM 0 H ARG A 33 2.451 0.095 -0.494 1.00 0.00 H new ATOM 0 HA ARG A 33 3.811 -2.215 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.416 -1.473 0.496 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.660 -0.013 -0.111 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.340 0.245 1.890 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.764 -1.358 2.458 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.090 -0.704 2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.814 0.843 2.004 1.00 0.00 H new ATOM 0 HE ARG A 33 4.810 1.666 3.961 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.371 -1.813 4.159 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.036 -1.886 5.892 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.383 1.566 6.188 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.479 0.019 7.037 1.00 0.00 H new ATOM 486 N VAL A 34 1.946 -2.531 1.593 1.00 0.00 N ATOM 487 CA VAL A 34 1.409 -3.492 2.549 1.00 0.00 C ATOM 488 C VAL A 34 1.113 -4.828 1.877 1.00 0.00 C ATOM 489 O VAL A 34 1.096 -5.873 2.529 1.00 0.00 O ATOM 490 CB VAL A 34 0.122 -2.967 3.211 1.00 0.00 C ATOM 491 CG1 VAL A 34 0.339 -1.567 3.765 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.032 -2.983 2.219 1.00 0.00 C ATOM 0 H VAL A 34 1.502 -1.613 1.624 1.00 0.00 H new ATOM 0 HA VAL A 34 2.170 -3.634 3.316 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.133 -3.625 4.042 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.581 -1.213 4.229 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.135 -1.590 4.509 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.619 -0.894 2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.934 -2.609 2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.788 -2.349 1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.202 -4.003 1.875 1.00 0.00 H new ATOM 502 N HIS A 35 0.880 -4.788 0.569 1.00 0.00 N ATOM 503 CA HIS A 35 0.585 -5.996 -0.193 1.00 0.00 C ATOM 504 C HIS A 35 1.859 -6.587 -0.790 1.00 0.00 C ATOM 505 O HIS A 35 2.181 -7.754 -0.564 1.00 0.00 O ATOM 506 CB HIS A 35 -0.419 -5.692 -1.305 1.00 0.00 C ATOM 507 CG HIS A 35 -1.702 -5.099 -0.807 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.786 -5.861 -0.428 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.069 -3.808 -0.627 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.766 -5.066 -0.037 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.356 -3.815 -0.147 1.00 0.00 N ATOM 0 H HIS A 35 0.890 -3.932 0.015 1.00 0.00 H new ATOM 0 HA HIS A 35 0.150 -6.727 0.488 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.037 -5.005 -2.017 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.639 -6.612 -1.846 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.463 -2.936 -0.824 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.737 -5.385 0.313 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.906 -2.988 0.087 1.00 0.00 H new