USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 24 GLN : amide:sc= -1.79 K(o=-3.8,f=-7.9!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 27 HIS : no HD1:sc= -1.99 K(o=-3.8,f=-4.6!) USER MOD Set 2.1: A 15 CYS SG : rot 90:sc= -0.948 USER MOD Set 2.2: A 18 CYS SG : rot -158:sc= -0.508 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.95 K(o=-11,f=-15) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -7.73! C(o=-11!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 K(o=0,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.23! C(o=-1.2!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.290 -10.388 1.381 1.00 0.00 N ATOM 103 CA LYS A 11 -6.646 -8.992 1.155 1.00 0.00 C ATOM 104 C LYS A 11 -6.255 -8.551 -0.252 1.00 0.00 C ATOM 105 O LYS A 11 -5.138 -8.785 -0.714 1.00 0.00 O ATOM 106 CB LYS A 11 -5.963 -8.096 2.190 1.00 0.00 C ATOM 107 CG LYS A 11 -6.736 -6.825 2.500 1.00 0.00 C ATOM 108 CD LYS A 11 -8.000 -7.120 3.289 1.00 0.00 C ATOM 109 CE LYS A 11 -7.685 -7.474 4.735 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.921 -7.616 5.553 1.00 0.00 N ATOM 0 HA LYS A 11 -7.727 -8.898 1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.824 -8.661 3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.970 -7.828 1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.103 -6.142 3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.996 -6.320 1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.659 -6.252 3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.539 -7.944 2.821 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.120 -8.406 4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.050 -6.701 5.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.664 -7.857 6.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.448 -6.719 5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.516 -8.371 5.155 1.00 0.00 H new ATOM 124 N PRO A 12 -7.195 -7.897 -0.950 1.00 0.00 N ATOM 125 CA PRO A 12 -6.971 -7.408 -2.314 1.00 0.00 C ATOM 126 C PRO A 12 -5.987 -6.243 -2.358 1.00 0.00 C ATOM 127 O PRO A 12 -5.585 -5.797 -3.433 1.00 0.00 O ATOM 128 CB PRO A 12 -8.362 -6.950 -2.760 1.00 0.00 C ATOM 129 CG PRO A 12 -9.078 -6.626 -1.495 1.00 0.00 C ATOM 130 CD PRO A 12 -8.548 -7.583 -0.462 1.00 0.00 C ATOM 0 HA PRO A 12 -6.534 -8.174 -2.955 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.301 -6.080 -3.414 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.877 -7.733 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.898 -5.593 -1.198 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.155 -6.740 -1.616 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.523 -7.131 0.529 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.166 -8.478 -0.388 1.00 0.00 H new ATOM 138 N TYR A 13 -5.603 -5.755 -1.184 1.00 0.00 N ATOM 139 CA TYR A 13 -4.668 -4.640 -1.088 1.00 0.00 C ATOM 140 C TYR A 13 -3.410 -5.048 -0.327 1.00 0.00 C ATOM 141 O TYR A 13 -3.452 -5.292 0.879 1.00 0.00 O ATOM 142 CB TYR A 13 -5.332 -3.448 -0.398 1.00 0.00 C ATOM 143 CG TYR A 13 -6.593 -2.975 -1.085 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.541 -2.028 -2.100 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.837 -3.475 -0.718 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.691 -1.593 -2.730 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.991 -3.046 -1.344 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.913 -2.105 -2.349 1.00 0.00 C ATOM 149 OH TYR A 13 -10.061 -1.674 -2.974 1.00 0.00 O ATOM 0 H TYR A 13 -5.925 -6.114 -0.285 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.381 -4.351 -2.099 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.569 -3.720 0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.621 -2.623 -0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.585 -1.625 -2.402 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.902 -4.211 0.070 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.633 -0.856 -3.517 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.950 -3.446 -1.048 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.836 -2.134 -2.588 1.00 0.00 H new ATOM 159 N LYS A 14 -2.292 -5.119 -1.040 1.00 0.00 N ATOM 160 CA LYS A 14 -1.020 -5.494 -0.435 1.00 0.00 C ATOM 161 C LYS A 14 0.112 -4.613 -0.954 1.00 0.00 C ATOM 162 O LYS A 14 0.364 -4.554 -2.158 1.00 0.00 O ATOM 163 CB LYS A 14 -0.709 -6.965 -0.723 1.00 0.00 C ATOM 164 CG LYS A 14 0.711 -7.368 -0.364 1.00 0.00 C ATOM 165 CD LYS A 14 0.818 -8.861 -0.104 1.00 0.00 C ATOM 166 CE LYS A 14 0.567 -9.191 1.359 1.00 0.00 C ATOM 167 NZ LYS A 14 0.135 -10.604 1.543 1.00 0.00 N ATOM 0 H LYS A 14 -2.241 -4.921 -2.039 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.103 -5.350 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.407 -7.591 -0.167 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.877 -7.163 -1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.385 -7.090 -1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.033 -6.820 0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.098 -9.392 -0.727 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.809 -9.212 -0.392 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.476 -9.012 1.933 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.197 -8.523 1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.026 -10.789 2.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.746 -10.769 1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.875 -11.242 1.188 1.00 0.00 H new ATOM 181 N CYS A 15 0.792 -3.931 -0.039 1.00 0.00 N ATOM 182 CA CYS A 15 1.897 -3.053 -0.404 1.00 0.00 C ATOM 183 C CYS A 15 2.996 -3.832 -1.121 1.00 0.00 C ATOM 184 O CYS A 15 3.637 -4.704 -0.535 1.00 0.00 O ATOM 185 CB CYS A 15 2.469 -2.373 0.841 1.00 0.00 C ATOM 186 SG CYS A 15 3.599 -0.990 0.481 1.00 0.00 S ATOM 0 H CYS A 15 0.597 -3.970 0.961 1.00 0.00 H new ATOM 0 HA CYS A 15 1.514 -2.291 -1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.645 -2.005 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.000 -3.116 1.436 1.00 0.00 H new ATOM 0 HG CYS A 15 2.920 0.116 0.404 1.00 0.00 H new ATOM 191 N ASN A 16 3.208 -3.511 -2.394 1.00 0.00 N ATOM 192 CA ASN A 16 4.229 -4.181 -3.191 1.00 0.00 C ATOM 193 C ASN A 16 5.609 -3.594 -2.912 1.00 0.00 C ATOM 194 O ASN A 16 6.405 -3.394 -3.828 1.00 0.00 O ATOM 195 CB ASN A 16 3.902 -4.059 -4.681 1.00 0.00 C ATOM 196 CG ASN A 16 2.778 -4.985 -5.104 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.963 -5.406 -4.283 1.00 0.00 O ATOM 198 ND2 ASN A 16 2.729 -5.307 -6.392 1.00 0.00 N ATOM 0 H ASN A 16 2.687 -2.792 -2.895 1.00 0.00 H new ATOM 0 HA ASN A 16 4.239 -5.235 -2.912 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.625 -3.029 -4.906 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.794 -4.284 -5.266 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.995 -5.926 -6.735 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.425 -4.935 -7.038 1.00 0.00 H new ATOM 205 N GLU A 17 5.884 -3.322 -1.640 1.00 0.00 N ATOM 206 CA GLU A 17 7.168 -2.758 -1.241 1.00 0.00 C ATOM 207 C GLU A 17 7.734 -3.497 -0.032 1.00 0.00 C ATOM 208 O GLU A 17 8.861 -3.992 -0.064 1.00 0.00 O ATOM 209 CB GLU A 17 7.019 -1.269 -0.919 1.00 0.00 C ATOM 210 CG GLU A 17 8.235 -0.669 -0.235 1.00 0.00 C ATOM 211 CD GLU A 17 9.279 -0.184 -1.221 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.001 0.792 -1.949 1.00 0.00 O ATOM 213 OE2 GLU A 17 10.376 -0.781 -1.266 1.00 0.00 O ATOM 0 H GLU A 17 5.236 -3.483 -0.869 1.00 0.00 H new ATOM 0 HA GLU A 17 7.861 -2.874 -2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.827 -0.724 -1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.147 -1.130 -0.279 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.920 0.164 0.393 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.681 -1.414 0.424 1.00 0.00 H new ATOM 220 N CYS A 18 6.945 -3.566 1.035 1.00 0.00 N ATOM 221 CA CYS A 18 7.366 -4.242 2.256 1.00 0.00 C ATOM 222 C CYS A 18 6.617 -5.560 2.433 1.00 0.00 C ATOM 223 O CYS A 18 7.226 -6.607 2.651 1.00 0.00 O ATOM 224 CB CYS A 18 7.130 -3.342 3.470 1.00 0.00 C ATOM 225 SG CYS A 18 5.448 -2.649 3.566 1.00 0.00 S ATOM 0 H CYS A 18 6.010 -3.162 1.079 1.00 0.00 H new ATOM 0 HA CYS A 18 8.431 -4.457 2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.328 -3.914 4.377 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.848 -2.522 3.446 1.00 0.00 H new ATOM 0 HG CYS A 18 5.459 -1.584 4.311 1.00 0.00 H new ATOM 230 N GLY A 19 5.293 -5.500 2.337 1.00 0.00 N ATOM 231 CA GLY A 19 4.483 -6.694 2.489 1.00 0.00 C ATOM 232 C GLY A 19 3.447 -6.557 3.588 1.00 0.00 C ATOM 233 O GLY A 19 3.491 -7.275 4.586 1.00 0.00 O ATOM 0 H GLY A 19 4.766 -4.645 2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.981 -6.911 1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.131 -7.543 2.708 1.00 0.00 H new ATOM 237 N LYS A 20 2.513 -5.630 3.405 1.00 0.00 N ATOM 238 CA LYS A 20 1.461 -5.399 4.388 1.00 0.00 C ATOM 239 C LYS A 20 0.139 -5.068 3.703 1.00 0.00 C ATOM 240 O LYS A 20 0.088 -4.229 2.803 1.00 0.00 O ATOM 241 CB LYS A 20 1.858 -4.261 5.332 1.00 0.00 C ATOM 242 CG LYS A 20 2.857 -4.675 6.397 1.00 0.00 C ATOM 243 CD LYS A 20 3.729 -3.508 6.829 1.00 0.00 C ATOM 244 CE LYS A 20 4.759 -3.933 7.864 1.00 0.00 C ATOM 245 NZ LYS A 20 4.163 -4.048 9.224 1.00 0.00 N ATOM 0 H LYS A 20 2.463 -5.026 2.585 1.00 0.00 H new ATOM 0 HA LYS A 20 1.331 -6.314 4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.281 -3.445 4.746 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.962 -3.873 5.817 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.325 -5.072 7.261 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.486 -5.478 6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.237 -3.091 5.959 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.102 -2.718 7.242 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.191 -4.891 7.575 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.574 -3.209 7.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.897 -4.340 9.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.773 -3.128 9.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.402 -4.757 9.211 1.00 0.00 H new ATOM 259 N VAL A 21 -0.929 -5.731 4.136 1.00 0.00 N ATOM 260 CA VAL A 21 -2.252 -5.505 3.566 1.00 0.00 C ATOM 261 C VAL A 21 -3.114 -4.660 4.496 1.00 0.00 C ATOM 262 O VAL A 21 -2.922 -4.665 5.712 1.00 0.00 O ATOM 263 CB VAL A 21 -2.974 -6.835 3.280 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.397 -7.502 2.041 1.00 0.00 C ATOM 265 CG2 VAL A 21 -2.883 -7.760 4.485 1.00 0.00 C ATOM 0 H VAL A 21 -0.904 -6.429 4.880 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.106 -4.971 2.627 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.026 -6.623 3.091 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.920 -8.440 1.856 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.520 -6.842 1.182 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.337 -7.702 2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.398 -8.695 4.266 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.836 -7.966 4.707 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.349 -7.282 5.347 1.00 0.00 H new ATOM 275 N PHE A 22 -4.065 -3.935 3.917 1.00 0.00 N ATOM 276 CA PHE A 22 -4.958 -3.084 4.694 1.00 0.00 C ATOM 277 C PHE A 22 -6.414 -3.321 4.302 1.00 0.00 C ATOM 278 O PHE A 22 -6.757 -3.333 3.120 1.00 0.00 O ATOM 279 CB PHE A 22 -4.597 -1.611 4.492 1.00 0.00 C ATOM 280 CG PHE A 22 -3.163 -1.296 4.810 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.164 -1.538 3.881 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.814 -0.757 6.038 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.844 -1.250 4.171 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.496 -0.466 6.334 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.510 -0.712 5.399 1.00 0.00 C ATOM 0 H PHE A 22 -4.237 -3.920 2.912 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.838 -3.340 5.747 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.801 -1.334 3.458 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.243 -0.997 5.120 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.420 -1.957 2.919 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.581 -0.562 6.773 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.074 -1.445 3.439 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.237 -0.047 7.295 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.521 -0.484 5.627 1.00 0.00 H new ATOM 295 N THR A 23 -7.267 -3.510 5.304 1.00 0.00 N ATOM 296 CA THR A 23 -8.685 -3.748 5.066 1.00 0.00 C ATOM 297 C THR A 23 -9.305 -2.614 4.258 1.00 0.00 C ATOM 298 O THR A 23 -10.333 -2.795 3.607 1.00 0.00 O ATOM 299 CB THR A 23 -9.458 -3.904 6.389 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.857 -4.055 6.124 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.235 -2.700 7.292 1.00 0.00 C ATOM 0 H THR A 23 -7.000 -3.503 6.288 1.00 0.00 H new ATOM 0 HA THR A 23 -8.759 -4.676 4.499 1.00 0.00 H new ATOM 0 HB THR A 23 -9.087 -4.793 6.898 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.341 -4.155 6.970 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.791 -2.833 8.220 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.172 -2.605 7.516 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.582 -1.798 6.788 1.00 0.00 H new ATOM 309 N GLN A 24 -8.673 -1.446 4.306 1.00 0.00 N ATOM 310 CA GLN A 24 -9.164 -0.282 3.577 1.00 0.00 C ATOM 311 C GLN A 24 -8.112 0.233 2.601 1.00 0.00 C ATOM 312 O GLN A 24 -6.914 0.049 2.811 1.00 0.00 O ATOM 313 CB GLN A 24 -9.559 0.828 4.553 1.00 0.00 C ATOM 314 CG GLN A 24 -11.005 0.747 5.013 1.00 0.00 C ATOM 315 CD GLN A 24 -11.261 1.543 6.278 1.00 0.00 C ATOM 316 OE1 GLN A 24 -10.514 1.439 7.252 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.319 2.344 6.270 1.00 0.00 N ATOM 0 H GLN A 24 -7.821 -1.280 4.841 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.043 -0.585 3.008 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.906 0.783 5.425 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.391 1.795 4.078 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.656 1.114 4.219 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.270 -0.296 5.185 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.911 2.399 5.441 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.540 2.905 7.093 1.00 0.00 H new ATOM 326 N ASN A 25 -8.568 0.880 1.534 1.00 0.00 N ATOM 327 CA ASN A 25 -7.666 1.422 0.524 1.00 0.00 C ATOM 328 C ASN A 25 -6.863 2.592 1.084 1.00 0.00 C ATOM 329 O ASN A 25 -5.632 2.589 1.045 1.00 0.00 O ATOM 330 CB ASN A 25 -8.455 1.873 -0.707 1.00 0.00 C ATOM 331 CG ASN A 25 -7.680 2.856 -1.562 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.450 2.896 -1.522 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.398 3.656 -2.342 1.00 0.00 N ATOM 0 H ASN A 25 -9.557 1.042 1.346 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.972 0.634 0.233 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.717 1.001 -1.307 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.390 2.332 -0.387 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.932 4.338 -2.940 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.416 3.588 -2.343 1.00 0.00 H new ATOM 340 N SER A 26 -7.568 3.591 1.606 1.00 0.00 N ATOM 341 CA SER A 26 -6.921 4.769 2.171 1.00 0.00 C ATOM 342 C SER A 26 -5.834 4.369 3.164 1.00 0.00 C ATOM 343 O SER A 26 -4.871 5.106 3.378 1.00 0.00 O ATOM 344 CB SER A 26 -7.954 5.661 2.862 1.00 0.00 C ATOM 345 OG SER A 26 -8.674 4.940 3.846 1.00 0.00 O ATOM 0 H SER A 26 -8.587 3.608 1.649 1.00 0.00 H new ATOM 0 HA SER A 26 -6.457 5.324 1.356 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.453 6.512 3.324 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.646 6.062 2.122 1.00 0.00 H new ATOM 0 HG SER A 26 -9.326 5.533 4.274 1.00 0.00 H new ATOM 351 N HIS A 27 -5.994 3.195 3.766 1.00 0.00 N ATOM 352 CA HIS A 27 -5.027 2.694 4.736 1.00 0.00 C ATOM 353 C HIS A 27 -3.718 2.313 4.050 1.00 0.00 C ATOM 354 O HIS A 27 -2.638 2.463 4.624 1.00 0.00 O ATOM 355 CB HIS A 27 -5.597 1.486 5.480 1.00 0.00 C ATOM 356 CG HIS A 27 -6.651 1.843 6.482 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.975 1.037 7.553 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.455 2.929 6.574 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.934 1.610 8.258 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.243 2.759 7.685 1.00 0.00 N ATOM 0 H HIS A 27 -6.785 2.573 3.599 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.824 3.489 5.453 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.017 0.789 4.755 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.785 0.966 5.989 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.473 3.772 5.899 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.388 1.207 9.151 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.952 3.414 8.015 1.00 0.00 H new ATOM 368 N LEU A 28 -3.822 1.819 2.822 1.00 0.00 N ATOM 369 CA LEU A 28 -2.646 1.415 2.058 1.00 0.00 C ATOM 370 C LEU A 28 -2.009 2.615 1.364 1.00 0.00 C ATOM 371 O LEU A 28 -0.833 2.913 1.571 1.00 0.00 O ATOM 372 CB LEU A 28 -3.026 0.355 1.022 1.00 0.00 C ATOM 373 CG LEU A 28 -2.022 0.132 -0.109 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.795 -0.606 0.405 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.668 -0.636 -1.252 1.00 0.00 C ATOM 0 H LEU A 28 -4.708 1.688 2.333 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.920 0.992 2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.176 -0.592 1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.983 0.633 0.581 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.705 1.105 -0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.091 -0.756 -0.414 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.319 -0.018 1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.095 -1.574 0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.939 -0.785 -2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.014 -1.604 -0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.515 -0.069 -1.638 1.00 0.00 H new ATOM 387 N VAL A 29 -2.795 3.302 0.541 1.00 0.00 N ATOM 388 CA VAL A 29 -2.309 4.472 -0.181 1.00 0.00 C ATOM 389 C VAL A 29 -1.464 5.364 0.722 1.00 0.00 C ATOM 390 O VAL A 29 -0.374 5.792 0.344 1.00 0.00 O ATOM 391 CB VAL A 29 -3.474 5.300 -0.757 1.00 0.00 C ATOM 392 CG1 VAL A 29 -4.246 5.985 0.360 1.00 0.00 C ATOM 393 CG2 VAL A 29 -2.957 6.319 -1.762 1.00 0.00 C ATOM 0 H VAL A 29 -3.771 3.069 0.358 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.693 4.104 -1.002 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.155 4.625 -1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.065 6.565 -0.066 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.649 5.233 1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.579 6.649 0.909 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.793 6.895 -2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.254 6.991 -1.270 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.453 5.802 -2.578 1.00 0.00 H new ATOM 403 N ARG A 30 -1.975 5.638 1.918 1.00 0.00 N ATOM 404 CA ARG A 30 -1.267 6.480 2.875 1.00 0.00 C ATOM 405 C ARG A 30 -0.034 5.765 3.420 1.00 0.00 C ATOM 406 O ARG A 30 1.027 6.370 3.581 1.00 0.00 O ATOM 407 CB ARG A 30 -2.195 6.869 4.028 1.00 0.00 C ATOM 408 CG ARG A 30 -1.500 7.649 5.132 1.00 0.00 C ATOM 409 CD ARG A 30 -0.915 6.722 6.186 1.00 0.00 C ATOM 410 NE ARG A 30 -1.872 6.430 7.250 1.00 0.00 N ATOM 411 CZ ARG A 30 -1.610 5.623 8.272 1.00 0.00 C ATOM 412 NH1 ARG A 30 -0.428 5.031 8.368 1.00 0.00 N ATOM 413 NH2 ARG A 30 -2.532 5.406 9.201 1.00 0.00 N ATOM 0 H ARG A 30 -2.875 5.290 2.247 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.943 7.383 2.357 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.018 7.466 3.635 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.632 5.965 4.453 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.706 8.260 4.703 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.210 8.331 5.600 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.601 5.790 5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.023 7.179 6.616 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.791 6.870 7.206 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.284 5.195 7.656 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.230 4.412 9.154 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.443 5.859 9.131 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.330 4.786 9.985 1.00 0.00 H new ATOM 427 N HIS A 31 -0.181 4.474 3.702 1.00 0.00 N ATOM 428 CA HIS A 31 0.921 3.677 4.228 1.00 0.00 C ATOM 429 C HIS A 31 2.172 3.844 3.370 1.00 0.00 C ATOM 430 O HIS A 31 3.243 4.177 3.876 1.00 0.00 O ATOM 431 CB HIS A 31 0.526 2.201 4.292 1.00 0.00 C ATOM 432 CG HIS A 31 1.693 1.265 4.229 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.418 0.890 5.340 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.259 0.625 3.179 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.381 0.061 4.976 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.306 -0.116 3.669 1.00 0.00 N ATOM 0 H HIS A 31 -1.052 3.958 3.575 1.00 0.00 H new ATOM 0 HA HIS A 31 1.143 4.030 5.235 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.024 2.021 5.215 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.152 1.979 3.468 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.945 0.686 2.147 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.106 -0.394 5.635 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.925 -0.707 3.114 1.00 0.00 H new ATOM 444 N ARG A 32 2.026 3.610 2.070 1.00 0.00 N ATOM 445 CA ARG A 32 3.144 3.732 1.142 1.00 0.00 C ATOM 446 C ARG A 32 4.070 4.873 1.554 1.00 0.00 C ATOM 447 O ARG A 32 5.278 4.818 1.327 1.00 0.00 O ATOM 448 CB ARG A 32 2.631 3.967 -0.280 1.00 0.00 C ATOM 449 CG ARG A 32 2.260 2.687 -1.012 1.00 0.00 C ATOM 450 CD ARG A 32 1.367 2.969 -2.210 1.00 0.00 C ATOM 451 NE ARG A 32 2.140 3.205 -3.426 1.00 0.00 N ATOM 452 CZ ARG A 32 2.583 2.233 -4.216 1.00 0.00 C ATOM 453 NH1 ARG A 32 2.329 0.966 -3.918 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.280 2.527 -5.306 1.00 0.00 N ATOM 0 H ARG A 32 1.145 3.335 1.636 1.00 0.00 H new ATOM 0 HA ARG A 32 3.709 2.800 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.758 4.619 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.396 4.494 -0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.166 2.181 -1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.749 2.010 -0.327 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.694 2.126 -2.366 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.745 3.839 -2.001 1.00 0.00 H new ATOM 0 HE ARG A 32 2.352 4.169 -3.683 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.793 0.737 -3.081 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.670 0.221 -4.526 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.477 3.501 -5.539 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.619 1.780 -5.911 1.00 0.00 H new ATOM 468 N GLY A 33 3.494 5.906 2.162 1.00 0.00 N ATOM 469 CA GLY A 33 4.282 7.045 2.595 1.00 0.00 C ATOM 470 C GLY A 33 5.521 6.634 3.365 1.00 0.00 C ATOM 471 O GLY A 33 6.616 7.133 3.105 1.00 0.00 O ATOM 0 H GLY A 33 2.496 5.974 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.577 7.631 1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.667 7.692 3.221 1.00 0.00 H new ATOM 475 N ILE A 34 5.349 5.722 4.317 1.00 0.00 N ATOM 476 CA ILE A 34 6.462 5.245 5.127 1.00 0.00 C ATOM 477 C ILE A 34 7.710 5.033 4.277 1.00 0.00 C ATOM 478 O ILE A 34 8.834 5.120 4.772 1.00 0.00 O ATOM 479 CB ILE A 34 6.113 3.927 5.843 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.876 2.813 4.821 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.888 4.112 6.726 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.202 1.432 5.346 1.00 0.00 C ATOM 0 H ILE A 34 4.449 5.299 4.546 1.00 0.00 H new ATOM 0 HA ILE A 34 6.660 6.014 5.874 1.00 0.00 H new ATOM 0 HB ILE A 34 6.953 3.641 6.476 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.833 2.836 4.506 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.481 3.008 3.936 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.654 3.172 7.225 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.091 4.879 7.473 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.040 4.418 6.113 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.010 0.693 4.568 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.252 1.391 5.635 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.579 1.216 6.214 1.00 0.00 H new ATOM 494 N HIS A 35 7.505 4.756 2.993 1.00 0.00 N ATOM 495 CA HIS A 35 8.614 4.534 2.072 1.00 0.00 C ATOM 496 C HIS A 35 9.025 5.836 1.392 1.00 0.00 C ATOM 497 O HIS A 35 8.973 5.954 0.167 1.00 0.00 O ATOM 498 CB HIS A 35 8.229 3.494 1.018 1.00 0.00 C ATOM 499 CG HIS A 35 7.683 2.227 1.599 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.449 1.341 2.328 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.438 1.698 1.557 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.699 0.322 2.708 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.474 0.515 2.253 1.00 0.00 N ATOM 0 H HIS A 35 6.581 4.680 2.567 1.00 0.00 H new ATOM 0 HA HIS A 35 9.462 4.162 2.647 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.486 3.926 0.347 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.105 3.259 0.414 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.576 2.127 1.067 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.031 -0.524 3.291 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.683 -0.113 2.396 1.00 0.00 H new