USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 196 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 Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= -0.0363 (180deg=-0.259) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -138:sc= 0.539 (180deg=-0.209) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 2.272 -10.280 6.967 1.00 0.00 N ATOM 108 CA ALA A 8 3.202 -10.158 8.088 1.00 0.00 C ATOM 109 C ALA A 8 4.462 -9.472 7.629 1.00 0.00 C ATOM 110 O ALA A 8 5.139 -8.796 8.408 1.00 0.00 O ATOM 111 CB ALA A 8 3.523 -11.523 8.700 1.00 0.00 C ATOM 0 HA ALA A 8 2.728 -9.557 8.864 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.217 -11.395 9.531 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.604 -11.984 9.062 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.977 -12.163 7.943 1.00 0.00 H new ATOM 117 N ASP A 9 4.745 -9.622 6.338 1.00 0.00 N ATOM 118 CA ASP A 9 5.916 -9.013 5.716 1.00 0.00 C ATOM 119 C ASP A 9 5.911 -7.514 5.937 1.00 0.00 C ATOM 120 O ASP A 9 6.964 -6.891 6.033 1.00 0.00 O ATOM 121 CB ASP A 9 5.971 -9.318 4.213 1.00 0.00 C ATOM 122 CG ASP A 9 6.282 -10.770 3.920 1.00 0.00 C ATOM 123 OD1 ASP A 9 5.339 -11.590 3.869 1.00 0.00 O ATOM 124 OD2 ASP A 9 7.472 -11.099 3.733 1.00 0.00 O ATOM 0 H ASP A 9 4.171 -10.168 5.695 1.00 0.00 H new ATOM 0 HA ASP A 9 6.802 -9.442 6.184 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.015 -9.057 3.759 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.728 -8.688 3.746 1.00 0.00 H new ATOM 129 N ALA A 10 4.711 -6.937 6.007 1.00 0.00 N ATOM 130 CA ALA A 10 4.551 -5.497 6.269 1.00 0.00 C ATOM 131 C ALA A 10 5.333 -5.055 7.509 1.00 0.00 C ATOM 132 O ALA A 10 6.110 -4.104 7.450 1.00 0.00 O ATOM 133 CB ALA A 10 3.076 -5.126 6.423 1.00 0.00 C ATOM 0 H ALA A 10 3.832 -7.441 5.887 1.00 0.00 H new ATOM 0 HA ALA A 10 4.958 -4.971 5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.988 -4.057 6.616 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.541 -5.375 5.507 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.646 -5.681 7.257 1.00 0.00 H new ATOM 139 N GLU A 11 5.150 -5.768 8.621 1.00 0.00 N ATOM 140 CA GLU A 11 5.830 -5.414 9.876 1.00 0.00 C ATOM 141 C GLU A 11 7.309 -5.760 9.808 1.00 0.00 C ATOM 142 O GLU A 11 8.128 -5.177 10.515 1.00 0.00 O ATOM 143 CB GLU A 11 5.195 -6.123 11.078 1.00 0.00 C ATOM 144 CG GLU A 11 3.754 -5.730 11.359 1.00 0.00 C ATOM 145 CD GLU A 11 3.229 -6.369 12.624 1.00 0.00 C ATOM 146 OE1 GLU A 11 3.084 -7.602 12.651 1.00 0.00 O ATOM 147 OE2 GLU A 11 2.969 -5.640 13.606 1.00 0.00 O ATOM 0 H GLU A 11 4.544 -6.586 8.683 1.00 0.00 H new ATOM 0 HA GLU A 11 5.719 -4.338 10.008 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.238 -7.199 10.912 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.794 -5.913 11.964 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.684 -4.646 11.445 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.127 -6.024 10.517 1.00 0.00 H new ATOM 154 N LEU A 12 7.644 -6.677 8.922 1.00 0.00 N ATOM 155 CA LEU A 12 9.030 -7.120 8.768 1.00 0.00 C ATOM 156 C LEU A 12 9.821 -6.069 8.022 1.00 0.00 C ATOM 157 O LEU A 12 10.932 -5.719 8.410 1.00 0.00 O ATOM 158 CB LEU A 12 9.117 -8.475 8.033 1.00 0.00 C ATOM 159 CG LEU A 12 8.927 -9.745 8.889 1.00 0.00 C ATOM 160 CD1 LEU A 12 7.726 -9.628 9.814 1.00 0.00 C ATOM 161 CD2 LEU A 12 8.775 -10.953 7.989 1.00 0.00 C ATOM 0 H LEU A 12 6.982 -7.134 8.295 1.00 0.00 H new ATOM 0 HA LEU A 12 9.453 -7.258 9.763 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.365 -8.482 7.244 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.091 -8.536 7.547 1.00 0.00 H new ATOM 0 HG LEU A 12 9.813 -9.863 9.513 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.627 -10.542 10.399 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.865 -8.781 10.485 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.824 -9.477 9.221 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.641 -11.847 8.599 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.906 -10.820 7.345 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.668 -11.064 7.374 1.00 0.00 H new ATOM 173 N GLN A 13 9.232 -5.556 6.958 1.00 0.00 N ATOM 174 CA GLN A 13 9.859 -4.515 6.159 1.00 0.00 C ATOM 175 C GLN A 13 9.974 -3.225 6.954 1.00 0.00 C ATOM 176 O GLN A 13 10.953 -2.496 6.831 1.00 0.00 O ATOM 177 CB GLN A 13 9.075 -4.273 4.874 1.00 0.00 C ATOM 178 CG GLN A 13 9.100 -5.439 3.907 1.00 0.00 C ATOM 179 CD GLN A 13 8.182 -5.221 2.729 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.913 -4.083 2.342 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.714 -6.302 2.139 1.00 0.00 N ATOM 0 H GLN A 13 8.313 -5.845 6.624 1.00 0.00 H new ATOM 0 HA GLN A 13 10.861 -4.851 5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.039 -4.048 5.129 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.478 -3.392 4.375 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.118 -5.590 3.549 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.807 -6.349 4.430 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.963 -7.225 2.494 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.102 -6.216 1.327 1.00 0.00 H new ATOM 190 N ARG A 14 8.972 -2.953 7.787 1.00 0.00 N ATOM 191 CA ARG A 14 8.991 -1.764 8.633 1.00 0.00 C ATOM 192 C ARG A 14 10.134 -1.854 9.630 1.00 0.00 C ATOM 193 O ARG A 14 10.892 -0.904 9.808 1.00 0.00 O ATOM 194 CB ARG A 14 7.660 -1.580 9.372 1.00 0.00 C ATOM 195 CG ARG A 14 6.495 -1.205 8.470 1.00 0.00 C ATOM 196 CD ARG A 14 5.193 -1.157 9.251 1.00 0.00 C ATOM 197 NE ARG A 14 5.278 -0.257 10.405 1.00 0.00 N ATOM 198 CZ ARG A 14 4.577 -0.411 11.536 1.00 0.00 C ATOM 199 NH1 ARG A 14 3.693 -1.403 11.649 1.00 0.00 N ATOM 200 NH2 ARG A 14 4.752 0.440 12.544 1.00 0.00 N ATOM 0 H ARG A 14 8.142 -3.536 7.894 1.00 0.00 H new ATOM 0 HA ARG A 14 9.139 -0.896 7.990 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.417 -2.504 9.896 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.782 -0.807 10.130 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.684 -0.234 8.011 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.410 -1.929 7.660 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.388 -0.829 8.594 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.937 -2.160 9.592 1.00 0.00 H new ATOM 0 HE ARG A 14 5.913 0.539 10.343 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.548 -2.048 10.872 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.161 -1.517 12.512 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.418 1.207 12.454 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.220 0.325 13.406 1.00 0.00 H new ATOM 214 N LEU A 15 10.263 -3.013 10.262 1.00 0.00 N ATOM 215 CA LEU A 15 11.328 -3.252 11.224 1.00 0.00 C ATOM 216 C LEU A 15 12.689 -3.244 10.528 1.00 0.00 C ATOM 217 O LEU A 15 13.670 -2.730 11.062 1.00 0.00 O ATOM 218 CB LEU A 15 11.102 -4.592 11.940 1.00 0.00 C ATOM 219 CG LEU A 15 12.142 -4.983 12.993 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.207 -3.948 14.109 1.00 0.00 C ATOM 221 CD2 LEU A 15 11.822 -6.356 13.558 1.00 0.00 C ATOM 0 H LEU A 15 9.638 -3.807 10.123 1.00 0.00 H new ATOM 0 HA LEU A 15 11.315 -2.452 11.964 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.124 -4.563 12.420 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.064 -5.380 11.188 1.00 0.00 H new ATOM 0 HG LEU A 15 13.120 -5.019 12.512 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.954 -4.251 14.843 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.481 -2.979 13.691 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.233 -3.872 14.592 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.568 -6.624 14.306 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.835 -6.338 14.020 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.833 -7.092 12.754 1.00 0.00 H new ATOM 233 N LYS A 16 12.729 -3.799 9.323 1.00 0.00 N ATOM 234 CA LYS A 16 13.964 -3.851 8.535 1.00 0.00 C ATOM 235 C LYS A 16 14.404 -2.444 8.138 1.00 0.00 C ATOM 236 O LYS A 16 15.596 -2.127 8.140 1.00 0.00 O ATOM 237 CB LYS A 16 13.775 -4.725 7.281 1.00 0.00 C ATOM 238 CG LYS A 16 15.027 -4.883 6.435 1.00 0.00 C ATOM 239 CD LYS A 16 14.772 -5.791 5.243 1.00 0.00 C ATOM 240 CE LYS A 16 16.008 -5.925 4.368 1.00 0.00 C ATOM 241 NZ LYS A 16 16.436 -4.621 3.806 1.00 0.00 N ATOM 0 H LYS A 16 11.921 -4.221 8.865 1.00 0.00 H new ATOM 0 HA LYS A 16 14.743 -4.299 9.152 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.432 -5.713 7.589 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.987 -4.291 6.665 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.360 -3.905 6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.832 -5.295 7.044 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.465 -6.776 5.594 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.948 -5.393 4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.822 -6.352 4.954 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.802 -6.620 3.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.108 -4.782 3.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.606 -4.109 3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.895 -4.056 4.549 1.00 0.00 H new ATOM 255 N ASN A 17 13.435 -1.596 7.836 1.00 0.00 N ATOM 256 CA ASN A 17 13.724 -0.219 7.444 1.00 0.00 C ATOM 257 C ASN A 17 14.072 0.613 8.664 1.00 0.00 C ATOM 258 O ASN A 17 14.950 1.472 8.611 1.00 0.00 O ATOM 259 CB ASN A 17 12.545 0.412 6.684 1.00 0.00 C ATOM 260 CG ASN A 17 12.816 1.854 6.286 1.00 0.00 C ATOM 261 OD1 ASN A 17 12.452 2.790 7.003 1.00 0.00 O ATOM 262 ND2 ASN A 17 13.465 2.041 5.152 1.00 0.00 N ATOM 0 H ASN A 17 12.443 -1.832 7.853 1.00 0.00 H new ATOM 0 HA ASN A 17 14.580 -0.237 6.770 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.337 -0.176 5.790 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.652 0.372 7.307 1.00 0.00 H new ATOM 0 HD21 ASN A 17 13.683 2.987 4.839 1.00 0.00 H new ATOM 0 HD22 ASN A 17 13.748 1.239 4.588 1.00 0.00 H new ATOM 269 N GLU A 18 13.393 0.343 9.770 1.00 0.00 N ATOM 270 CA GLU A 18 13.659 1.040 11.013 1.00 0.00 C ATOM 271 C GLU A 18 15.066 0.709 11.501 1.00 0.00 C ATOM 272 O GLU A 18 15.781 1.574 12.013 1.00 0.00 O ATOM 273 CB GLU A 18 12.609 0.676 12.066 1.00 0.00 C ATOM 274 CG GLU A 18 12.737 1.455 13.361 1.00 0.00 C ATOM 275 CD GLU A 18 11.538 1.281 14.264 1.00 0.00 C ATOM 276 OE1 GLU A 18 10.610 2.113 14.190 1.00 0.00 O ATOM 277 OE2 GLU A 18 11.512 0.317 15.056 1.00 0.00 O ATOM 0 H GLU A 18 12.653 -0.356 9.828 1.00 0.00 H new ATOM 0 HA GLU A 18 13.598 2.115 10.840 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.617 0.846 11.648 1.00 0.00 H new ATOM 0 HB3 GLU A 18 12.684 -0.389 12.286 1.00 0.00 H new ATOM 0 HG2 GLU A 18 13.634 1.131 13.888 1.00 0.00 H new ATOM 0 HG3 GLU A 18 12.865 2.513 13.133 1.00 0.00 H new ATOM 284 N ARG A 19 15.471 -0.546 11.317 1.00 0.00 N ATOM 285 CA ARG A 19 16.824 -0.967 11.672 1.00 0.00 C ATOM 286 C ARG A 19 17.829 -0.257 10.768 1.00 0.00 C ATOM 287 O ARG A 19 18.889 0.175 11.217 1.00 0.00 O ATOM 288 CB ARG A 19 16.992 -2.494 11.561 1.00 0.00 C ATOM 289 CG ARG A 19 18.340 -3.002 12.063 1.00 0.00 C ATOM 290 CD ARG A 19 18.457 -4.512 11.920 1.00 0.00 C ATOM 291 NE ARG A 19 19.708 -5.023 12.490 1.00 0.00 N ATOM 292 CZ ARG A 19 20.094 -6.305 12.446 1.00 0.00 C ATOM 293 NH1 ARG A 19 19.337 -7.215 11.837 1.00 0.00 N ATOM 294 NH2 ARG A 19 21.237 -6.671 13.009 1.00 0.00 N ATOM 0 H ARG A 19 14.886 -1.285 10.927 1.00 0.00 H new ATOM 0 HA ARG A 19 17.006 -0.694 12.711 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.197 -2.980 12.127 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.868 -2.789 10.519 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.142 -2.520 11.505 1.00 0.00 H new ATOM 0 HG3 ARG A 19 18.468 -2.724 13.109 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.611 -4.990 12.415 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.403 -4.781 10.865 1.00 0.00 H new ATOM 0 HE ARG A 19 20.327 -4.356 12.952 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.458 -6.938 11.401 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.636 -8.190 11.807 1.00 0.00 H new ATOM 0 HH21 ARG A 19 21.821 -5.977 13.475 1.00 0.00 H new ATOM 0 HH22 ARG A 19 21.532 -7.647 12.976 1.00 0.00 H new ATOM 308 N HIS A 20 17.478 -0.130 9.486 1.00 0.00 N ATOM 309 CA HIS A 20 18.327 0.585 8.525 1.00 0.00 C ATOM 310 C HIS A 20 18.406 2.066 8.901 1.00 0.00 C ATOM 311 O HIS A 20 19.416 2.721 8.678 1.00 0.00 O ATOM 312 CB HIS A 20 17.809 0.427 7.080 1.00 0.00 C ATOM 313 CG HIS A 20 18.744 0.986 6.043 1.00 0.00 C ATOM 314 ND1 HIS A 20 18.549 2.200 5.420 1.00 0.00 N ATOM 315 CD2 HIS A 20 19.891 0.485 5.526 1.00 0.00 C ATOM 316 CE1 HIS A 20 19.529 2.423 4.570 1.00 0.00 C ATOM 317 NE2 HIS A 20 20.360 1.398 4.615 1.00 0.00 N ATOM 0 H HIS A 20 16.618 -0.509 9.090 1.00 0.00 H new ATOM 0 HA HIS A 20 19.324 0.147 8.567 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.643 -0.631 6.876 1.00 0.00 H new ATOM 0 HB3 HIS A 20 16.843 0.924 6.992 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.351 -0.458 5.783 1.00 0.00 H new ATOM 0 HE1 HIS A 20 19.635 3.296 3.943 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.212 1.301 4.063 1.00 0.00 H new ATOM 325 N GLU A 21 17.326 2.579 9.465 1.00 0.00 N ATOM 326 CA GLU A 21 17.280 3.966 9.938 1.00 0.00 C ATOM 327 C GLU A 21 18.354 4.179 11.023 1.00 0.00 C ATOM 328 O GLU A 21 19.056 5.196 11.039 1.00 0.00 O ATOM 329 CB GLU A 21 15.882 4.294 10.495 1.00 0.00 C ATOM 330 CG GLU A 21 15.639 5.765 10.740 1.00 0.00 C ATOM 331 CD GLU A 21 15.577 6.549 9.456 1.00 0.00 C ATOM 332 OE1 GLU A 21 14.594 6.389 8.709 1.00 0.00 O ATOM 333 OE2 GLU A 21 16.508 7.331 9.191 1.00 0.00 O ATOM 0 H GLU A 21 16.461 2.058 9.610 1.00 0.00 H new ATOM 0 HA GLU A 21 17.482 4.635 9.102 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.130 3.925 9.797 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.741 3.754 11.431 1.00 0.00 H new ATOM 0 HG2 GLU A 21 14.705 5.892 11.287 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.434 6.164 11.370 1.00 0.00 H new ATOM 340 N GLU A 22 18.477 3.190 11.914 1.00 0.00 N ATOM 341 CA GLU A 22 19.502 3.206 12.977 1.00 0.00 C ATOM 342 C GLU A 22 20.888 2.997 12.364 1.00 0.00 C ATOM 343 O GLU A 22 21.913 3.352 12.951 1.00 0.00 O ATOM 344 CB GLU A 22 19.219 2.107 14.026 1.00 0.00 C ATOM 345 CG GLU A 22 20.251 2.019 15.148 1.00 0.00 C ATOM 346 CD GLU A 22 20.246 3.227 16.062 1.00 0.00 C ATOM 347 OE1 GLU A 22 19.275 3.381 16.838 1.00 0.00 O ATOM 348 OE2 GLU A 22 21.224 4.004 16.041 1.00 0.00 O ATOM 0 H GLU A 22 17.880 2.363 11.925 1.00 0.00 H new ATOM 0 HA GLU A 22 19.470 4.175 13.475 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.238 2.287 14.466 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.169 1.143 13.519 1.00 0.00 H new ATOM 0 HG2 GLU A 22 20.059 1.124 15.739 1.00 0.00 H new ATOM 0 HG3 GLU A 22 21.243 1.906 14.712 1.00 0.00 H new ATOM 355 N ALA A 23 20.903 2.460 11.160 1.00 0.00 N ATOM 356 CA ALA A 23 22.147 2.185 10.464 1.00 0.00 C ATOM 357 C ALA A 23 22.683 3.465 9.864 1.00 0.00 C ATOM 358 O ALA A 23 23.891 3.666 9.781 1.00 0.00 O ATOM 359 CB ALA A 23 21.952 1.132 9.387 1.00 0.00 C ATOM 0 H ALA A 23 20.064 2.204 10.640 1.00 0.00 H new ATOM 0 HA ALA A 23 22.869 1.793 11.181 1.00 0.00 H new ATOM 0 HB1 ALA A 23 22.901 0.947 8.883 1.00 0.00 H new ATOM 0 HB2 ALA A 23 21.597 0.208 9.842 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.219 1.485 8.662 1.00 0.00 H new ATOM 365 N GLU A 24 21.770 4.334 9.452 1.00 0.00 N ATOM 366 CA GLU A 24 22.138 5.636 8.926 1.00 0.00 C ATOM 367 C GLU A 24 22.722 6.480 10.044 1.00 0.00 C ATOM 368 O GLU A 24 23.727 7.160 9.863 1.00 0.00 O ATOM 369 CB GLU A 24 20.928 6.331 8.301 1.00 0.00 C ATOM 370 CG GLU A 24 20.365 5.603 7.095 1.00 0.00 C ATOM 371 CD GLU A 24 21.371 5.502 5.972 1.00 0.00 C ATOM 372 OE1 GLU A 24 22.055 4.472 5.867 1.00 0.00 O ATOM 373 OE2 GLU A 24 21.489 6.464 5.190 1.00 0.00 O ATOM 0 H GLU A 24 20.766 4.157 9.473 1.00 0.00 H new ATOM 0 HA GLU A 24 22.886 5.507 8.144 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.146 6.428 9.054 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.212 7.341 8.005 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.050 4.602 7.390 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.476 6.125 6.739 1.00 0.00 H new ATOM 380 N LEU A 25 22.082 6.420 11.208 1.00 0.00 N ATOM 381 CA LEU A 25 22.579 7.105 12.392 1.00 0.00 C ATOM 382 C LEU A 25 23.969 6.597 12.738 1.00 0.00 C ATOM 383 O LEU A 25 24.858 7.368 13.108 1.00 0.00 O ATOM 384 CB LEU A 25 21.635 6.887 13.576 1.00 0.00 C ATOM 385 CG LEU A 25 20.221 7.443 13.418 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.363 7.065 14.612 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.259 8.955 13.246 1.00 0.00 C ATOM 0 H LEU A 25 21.216 5.902 11.355 1.00 0.00 H new ATOM 0 HA LEU A 25 22.629 8.173 12.180 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.564 5.816 13.765 1.00 0.00 H new ATOM 0 HB3 LEU A 25 22.084 7.338 14.461 1.00 0.00 H new ATOM 0 HG LEU A 25 19.777 7.005 12.524 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.359 7.470 14.482 1.00 0.00 H new ATOM 0 HD12 LEU A 25 19.309 5.979 14.692 1.00 0.00 H new ATOM 0 HD13 LEU A 25 19.804 7.474 15.521 1.00 0.00 H new ATOM 0 HD21 LEU A 25 19.243 9.334 13.135 1.00 0.00 H new ATOM 0 HD22 LEU A 25 20.722 9.409 14.122 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.839 9.206 12.358 1.00 0.00 H new ATOM 399 N GLU A 26 24.149 5.287 12.619 1.00 0.00 N ATOM 400 CA GLU A 26 25.428 4.655 12.873 1.00 0.00 C ATOM 401 C GLU A 26 26.462 5.107 11.838 1.00 0.00 C ATOM 402 O GLU A 26 27.635 5.314 12.161 1.00 0.00 O ATOM 403 CB GLU A 26 25.272 3.134 12.825 1.00 0.00 C ATOM 404 CG GLU A 26 26.354 2.385 13.571 1.00 0.00 C ATOM 405 CD GLU A 26 26.350 2.715 15.042 1.00 0.00 C ATOM 406 OE1 GLU A 26 27.146 3.579 15.465 1.00 0.00 O ATOM 407 OE2 GLU A 26 25.536 2.128 15.781 1.00 0.00 O ATOM 0 H GLU A 26 23.411 4.638 12.344 1.00 0.00 H new ATOM 0 HA GLU A 26 25.775 4.950 13.863 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.302 2.864 13.243 1.00 0.00 H new ATOM 0 HB3 GLU A 26 25.271 2.811 11.784 1.00 0.00 H new ATOM 0 HG2 GLU A 26 26.211 1.313 13.439 1.00 0.00 H new ATOM 0 HG3 GLU A 26 27.327 2.632 13.146 1.00 0.00 H new ATOM 414 N ARG A 27 26.012 5.270 10.597 1.00 0.00 N ATOM 415 CA ARG A 27 26.888 5.705 9.510 1.00 0.00 C ATOM 416 C ARG A 27 27.260 7.174 9.667 1.00 0.00 C ATOM 417 O ARG A 27 28.337 7.598 9.255 1.00 0.00 O ATOM 418 CB ARG A 27 26.251 5.434 8.129 1.00 0.00 C ATOM 419 CG ARG A 27 27.118 5.872 6.958 1.00 0.00 C ATOM 420 CD ARG A 27 26.825 5.067 5.699 1.00 0.00 C ATOM 421 NE ARG A 27 25.412 5.101 5.313 1.00 0.00 N ATOM 422 CZ ARG A 27 24.981 5.072 4.048 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.851 5.086 3.042 1.00 0.00 N ATOM 424 NH2 ARG A 27 23.683 5.033 3.792 1.00 0.00 N ATOM 0 H ARG A 27 25.045 5.107 10.317 1.00 0.00 H new ATOM 0 HA ARG A 27 27.805 5.118 9.567 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.044 4.368 8.037 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.293 5.951 8.073 1.00 0.00 H new ATOM 0 HG2 ARG A 27 26.950 6.930 6.759 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.169 5.760 7.223 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.429 5.454 4.878 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.128 4.032 5.858 1.00 0.00 H new ATOM 0 HE ARG A 27 24.714 5.150 6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.852 5.119 3.234 1.00 0.00 H new ATOM 0 HH12 ARG A 27 25.517 5.064 2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.012 5.025 4.560 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.354 5.011 2.827 1.00 0.00 H new ATOM 438 N LEU A 28 26.380 7.946 10.287 1.00 0.00 N ATOM 439 CA LEU A 28 26.668 9.356 10.551 1.00 0.00 C ATOM 440 C LEU A 28 27.833 9.467 11.535 1.00 0.00 C ATOM 441 O LEU A 28 28.573 10.451 11.540 1.00 0.00 O ATOM 442 CB LEU A 28 25.431 10.098 11.093 1.00 0.00 C ATOM 443 CG LEU A 28 25.610 11.603 11.320 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.965 12.309 10.018 1.00 0.00 C ATOM 445 CD2 LEU A 28 24.353 12.203 11.922 1.00 0.00 C ATOM 0 H LEU A 28 25.468 7.628 10.616 1.00 0.00 H new ATOM 0 HA LEU A 28 26.943 9.830 9.609 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.606 9.949 10.397 1.00 0.00 H new ATOM 0 HB3 LEU A 28 25.138 9.638 12.037 1.00 0.00 H new ATOM 0 HG LEU A 28 26.433 11.745 12.021 1.00 0.00 H new ATOM 0 HD11 LEU A 28 26.087 13.376 10.204 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.896 11.901 9.625 1.00 0.00 H new ATOM 0 HD13 LEU A 28 25.166 12.156 9.292 1.00 0.00 H new ATOM 0 HD21 LEU A 28 24.498 13.272 12.076 1.00 0.00 H new ATOM 0 HD22 LEU A 28 23.514 12.045 11.245 1.00 0.00 H new ATOM 0 HD23 LEU A 28 24.143 11.724 12.878 1.00 0.00 H new ATOM 457 N LYS A 29 28.005 8.429 12.348 1.00 0.00 N ATOM 458 CA LYS A 29 29.104 8.374 13.300 1.00 0.00 C ATOM 459 C LYS A 29 30.404 8.083 12.565 1.00 0.00 C ATOM 460 O LYS A 29 31.495 8.327 13.080 1.00 0.00 O ATOM 461 CB LYS A 29 28.866 7.294 14.355 1.00 0.00 C ATOM 462 CG LYS A 29 27.536 7.393 15.083 1.00 0.00 C ATOM 463 CD LYS A 29 27.316 8.771 15.674 1.00 0.00 C ATOM 464 CE LYS A 29 26.088 8.799 16.566 1.00 0.00 C ATOM 465 NZ LYS A 29 24.880 8.267 15.882 1.00 0.00 N ATOM 0 H LYS A 29 27.394 7.613 12.365 1.00 0.00 H new ATOM 0 HA LYS A 29 29.168 9.339 13.802 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.929 6.317 13.875 1.00 0.00 H new ATOM 0 HB3 LYS A 29 29.670 7.341 15.089 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.726 7.161 14.392 1.00 0.00 H new ATOM 0 HG3 LYS A 29 27.501 6.647 15.877 1.00 0.00 H new ATOM 0 HD2 LYS A 29 28.193 9.066 16.250 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.202 9.499 14.871 1.00 0.00 H new ATOM 0 HE2 LYS A 29 26.281 8.213 17.465 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.899 9.823 16.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.061 8.867 16.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.036 8.265 14.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.697 7.296 16.206 1.00 0.00 H new ATOM 479 N SER A 30 30.276 7.570 11.351 1.00 0.00 N ATOM 480 CA SER A 30 31.426 7.241 10.534 1.00 0.00 C ATOM 481 C SER A 30 31.923 8.503 9.844 1.00 0.00 C ATOM 482 O SER A 30 33.074 8.584 9.411 1.00 0.00 O ATOM 483 CB SER A 30 31.061 6.169 9.501 1.00 0.00 C ATOM 484 OG SER A 30 30.517 5.015 10.137 1.00 0.00 O ATOM 0 H SER A 30 29.378 7.372 10.910 1.00 0.00 H new ATOM 0 HA SER A 30 32.218 6.840 11.166 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.339 6.573 8.791 1.00 0.00 H new ATOM 0 HB3 SER A 30 31.947 5.891 8.930 1.00 0.00 H new ATOM 0 HG SER A 30 30.290 4.345 9.459 1.00 0.00 H new ATOM 490 N GLU A 31 31.040 9.493 9.751 1.00 0.00 N ATOM 491 CA GLU A 31 31.378 10.773 9.170 1.00 0.00 C ATOM 492 C GLU A 31 32.313 11.525 10.098 1.00 0.00 C ATOM 493 O GLU A 31 33.404 11.895 9.712 1.00 0.00 O ATOM 494 CB GLU A 31 30.117 11.600 8.912 1.00 0.00 C ATOM 495 CG GLU A 31 29.148 10.959 7.933 1.00 0.00 C ATOM 496 CD GLU A 31 29.774 10.719 6.582 1.00 0.00 C ATOM 497 OE1 GLU A 31 29.930 11.689 5.811 1.00 0.00 O ATOM 498 OE2 GLU A 31 30.119 9.563 6.283 1.00 0.00 O ATOM 0 H GLU A 31 30.076 9.424 10.077 1.00 0.00 H new ATOM 0 HA GLU A 31 31.877 10.603 8.216 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.604 11.766 9.859 1.00 0.00 H new ATOM 0 HB3 GLU A 31 30.408 12.579 8.531 1.00 0.00 H new ATOM 0 HG2 GLU A 31 28.796 10.012 8.341 1.00 0.00 H new ATOM 0 HG3 GLU A 31 28.274 11.600 7.817 1.00 0.00 H new