USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 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 Single : A 5 LYS NZ :NH3+ 166:sc= 0.833 (180deg=0.693) USER MOD Single : A 8 LYS NZ :NH3+ 174:sc= 0.946 (180deg=0.884) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -140:sc= 0.485 USER MOD Single : A 25 ASN : amide:sc= 0.225 K(o=0.22,f=-3.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 -7.919 -2.875 8.524 1.00 0.00 N ATOM 11 CA VAL A 2 -8.352 -3.065 7.123 1.00 0.00 C ATOM 12 C VAL A 2 -7.445 -2.246 6.202 1.00 0.00 C ATOM 13 O VAL A 2 -6.917 -1.213 6.610 1.00 0.00 O ATOM 14 CB VAL A 2 -9.855 -2.719 6.924 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.180 -1.239 7.197 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.367 -3.104 5.526 1.00 0.00 C ATOM 0 HA VAL A 2 -8.256 -4.119 6.864 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.376 -3.321 7.668 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.245 -1.065 7.040 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.920 -0.993 8.227 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.606 -0.609 6.518 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.421 -2.841 5.440 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.796 -2.567 4.769 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.247 -4.177 5.377 1.00 0.00 H new ATOM 26 N CYS A 3 -7.229 -2.717 4.973 1.00 0.00 N ATOM 27 CA CYS A 3 -6.491 -1.978 3.942 1.00 0.00 C ATOM 28 C CYS A 3 -7.461 -1.112 3.104 1.00 0.00 C ATOM 29 O CYS A 3 -8.377 -1.683 2.494 1.00 0.00 O ATOM 30 CB CYS A 3 -5.719 -2.992 3.073 1.00 0.00 C ATOM 31 SG CYS A 3 -4.934 -2.355 1.561 1.00 0.00 S ATOM 0 H CYS A 3 -7.563 -3.629 4.661 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.776 -1.295 4.400 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.945 -3.447 3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.408 -3.787 2.788 1.00 0.00 H new ATOM 36 N PRO A 4 -7.297 0.233 3.067 1.00 0.00 N ATOM 37 CA PRO A 4 -8.062 1.130 2.197 1.00 0.00 C ATOM 38 C PRO A 4 -8.010 0.730 0.718 1.00 0.00 C ATOM 39 O PRO A 4 -6.997 0.239 0.227 1.00 0.00 O ATOM 40 CB PRO A 4 -7.473 2.528 2.417 1.00 0.00 C ATOM 41 CG PRO A 4 -6.976 2.463 3.857 1.00 0.00 C ATOM 42 CD PRO A 4 -6.465 1.029 3.965 1.00 0.00 C ATOM 0 HA PRO A 4 -9.121 1.086 2.453 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.663 2.740 1.719 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.222 3.308 2.283 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.187 3.190 4.047 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.774 2.664 4.571 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.415 0.967 3.680 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.539 0.665 4.990 1.00 0.00 H new ATOM 50 N LYS A 5 -9.115 0.960 0.001 1.00 0.00 N ATOM 51 CA LYS A 5 -9.334 0.457 -1.368 1.00 0.00 C ATOM 52 C LYS A 5 -8.837 1.420 -2.472 1.00 0.00 C ATOM 53 O LYS A 5 -9.129 1.243 -3.659 1.00 0.00 O ATOM 54 CB LYS A 5 -10.819 0.055 -1.528 1.00 0.00 C ATOM 55 CG LYS A 5 -11.203 -1.239 -0.782 1.00 0.00 C ATOM 56 CD LYS A 5 -11.506 -1.063 0.718 1.00 0.00 C ATOM 57 CE LYS A 5 -11.830 -2.396 1.411 1.00 0.00 C ATOM 58 NZ LYS A 5 -10.638 -3.281 1.511 1.00 0.00 N ATOM 0 H LYS A 5 -9.897 1.509 0.357 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.716 -0.430 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.446 0.870 -1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.039 -0.070 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -12.079 -1.672 -1.265 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.391 -1.957 -0.891 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.648 -0.601 1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.347 -0.380 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.219 -2.199 2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.616 -2.910 0.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.833 -4.052 2.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.424 -3.682 0.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.823 -2.729 1.846 1.00 0.00 H new ATOM 72 N ILE A 6 -8.071 2.439 -2.080 1.00 0.00 N ATOM 73 CA ILE A 6 -7.358 3.374 -2.975 1.00 0.00 C ATOM 74 C ILE A 6 -6.047 2.771 -3.523 1.00 0.00 C ATOM 75 O ILE A 6 -5.576 1.732 -3.048 1.00 0.00 O ATOM 76 CB ILE A 6 -7.157 4.752 -2.283 1.00 0.00 C ATOM 77 CG1 ILE A 6 -6.602 4.735 -0.837 1.00 0.00 C ATOM 78 CG2 ILE A 6 -8.502 5.500 -2.268 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.246 4.045 -0.668 1.00 0.00 C ATOM 0 H ILE A 6 -7.919 2.651 -1.094 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.983 3.547 -3.851 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.387 5.243 -2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.515 5.763 -0.486 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.327 4.239 -0.192 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.374 6.469 -1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.848 5.648 -3.291 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.238 4.914 -1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.945 4.086 0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.326 3.004 -0.982 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.501 4.553 -1.280 1.00 0.00 H new ATOM 91 N LEU A 7 -5.458 3.417 -4.537 1.00 0.00 N ATOM 92 CA LEU A 7 -4.207 3.003 -5.183 1.00 0.00 C ATOM 93 C LEU A 7 -3.074 3.969 -4.794 1.00 0.00 C ATOM 94 O LEU A 7 -2.957 5.065 -5.343 1.00 0.00 O ATOM 95 CB LEU A 7 -4.466 2.911 -6.705 1.00 0.00 C ATOM 96 CG LEU A 7 -3.300 2.345 -7.541 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.954 0.896 -7.164 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.660 2.406 -9.031 1.00 0.00 C ATOM 0 H LEU A 7 -5.850 4.267 -4.942 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.879 2.020 -4.846 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.345 2.288 -6.870 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.707 3.907 -7.076 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.424 2.959 -7.331 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.127 0.547 -7.782 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.665 0.852 -6.114 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.824 0.260 -7.328 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.836 2.006 -9.621 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.557 1.814 -9.213 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.843 3.441 -9.319 1.00 0.00 H new ATOM 110 N LYS A 8 -2.244 3.555 -3.829 1.00 0.00 N ATOM 111 CA LYS A 8 -1.106 4.326 -3.296 1.00 0.00 C ATOM 112 C LYS A 8 0.231 3.656 -3.656 1.00 0.00 C ATOM 113 O LYS A 8 0.386 2.455 -3.432 1.00 0.00 O ATOM 114 CB LYS A 8 -1.260 4.440 -1.762 1.00 0.00 C ATOM 115 CG LYS A 8 -0.270 5.465 -1.184 1.00 0.00 C ATOM 116 CD LYS A 8 -0.210 5.441 0.347 1.00 0.00 C ATOM 117 CE LYS A 8 0.789 6.484 0.877 1.00 0.00 C ATOM 118 NZ LYS A 8 2.204 6.089 0.638 1.00 0.00 N ATOM 0 H LYS A 8 -2.346 2.645 -3.381 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.103 5.321 -3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.280 4.735 -1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.091 3.466 -1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.724 5.267 -1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.554 6.464 -1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.200 5.640 0.756 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.082 4.447 0.687 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.597 7.444 0.397 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.630 6.625 1.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.834 6.867 0.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.427 5.242 1.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.341 5.882 -0.372 1.00 0.00 H new ATOM 132 N LYS A 9 1.212 4.400 -4.176 1.00 0.00 N ATOM 133 CA LYS A 9 2.568 3.875 -4.418 1.00 0.00 C ATOM 134 C LYS A 9 3.330 3.660 -3.093 1.00 0.00 C ATOM 135 O LYS A 9 2.979 4.236 -2.060 1.00 0.00 O ATOM 136 CB LYS A 9 3.327 4.827 -5.359 1.00 0.00 C ATOM 137 CG LYS A 9 4.466 4.151 -6.141 1.00 0.00 C ATOM 138 CD LYS A 9 5.069 5.107 -7.176 1.00 0.00 C ATOM 139 CE LYS A 9 6.173 4.394 -7.967 1.00 0.00 C ATOM 140 NZ LYS A 9 6.775 5.284 -8.996 1.00 0.00 N ATOM 0 H LYS A 9 1.094 5.378 -4.441 1.00 0.00 H new ATOM 0 HA LYS A 9 2.490 2.899 -4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.621 5.262 -6.067 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.739 5.649 -4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.242 3.823 -5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.088 3.260 -6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.292 5.458 -7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.477 5.986 -6.677 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.949 4.053 -7.282 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.761 3.507 -8.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.517 4.768 -9.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.039 5.589 -9.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.190 6.118 -8.534 1.00 0.00 H new ATOM 154 N CYS A 10 4.392 2.857 -3.128 1.00 0.00 N ATOM 155 CA CYS A 10 5.163 2.465 -1.934 1.00 0.00 C ATOM 156 C CYS A 10 6.584 1.950 -2.214 1.00 0.00 C ATOM 157 O CYS A 10 6.863 1.357 -3.260 1.00 0.00 O ATOM 158 CB CYS A 10 4.359 1.432 -1.120 1.00 0.00 C ATOM 159 SG CYS A 10 3.854 -0.059 -2.030 1.00 0.00 S ATOM 0 H CYS A 10 4.751 2.452 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 10 5.312 3.380 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.957 1.127 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.465 1.919 -0.730 1.00 0.00 H new ATOM 164 N ARG A 11 7.472 2.155 -1.228 1.00 0.00 N ATOM 165 CA ARG A 11 8.821 1.565 -1.159 1.00 0.00 C ATOM 166 C ARG A 11 8.799 0.198 -0.442 1.00 0.00 C ATOM 167 O ARG A 11 9.495 -0.731 -0.856 1.00 0.00 O ATOM 168 CB ARG A 11 9.751 2.564 -0.444 1.00 0.00 C ATOM 169 CG ARG A 11 11.219 2.110 -0.420 1.00 0.00 C ATOM 170 CD ARG A 11 12.113 3.178 0.222 1.00 0.00 C ATOM 171 NE ARG A 11 13.519 2.738 0.266 1.00 0.00 N ATOM 172 CZ ARG A 11 14.541 3.418 0.776 1.00 0.00 C ATOM 173 NH1 ARG A 11 14.384 4.608 1.320 1.00 0.00 N ATOM 174 NH2 ARG A 11 15.750 2.901 0.744 1.00 0.00 N ATOM 0 H ARG A 11 7.265 2.756 -0.430 1.00 0.00 H new ATOM 0 HA ARG A 11 9.193 1.379 -2.166 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.684 3.532 -0.940 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.404 2.706 0.580 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.306 1.176 0.135 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.558 1.909 -1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.037 4.107 -0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.763 3.390 1.232 1.00 0.00 H new ATOM 0 HE ARG A 11 13.728 1.823 -0.134 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.458 5.033 1.358 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.189 5.104 1.703 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.901 1.982 0.329 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.537 3.420 1.134 1.00 0.00 H new ATOM 188 N ARG A 12 7.974 0.084 0.611 1.00 0.00 N ATOM 189 CA ARG A 12 7.762 -1.105 1.457 1.00 0.00 C ATOM 190 C ARG A 12 6.489 -0.958 2.306 1.00 0.00 C ATOM 191 O ARG A 12 5.824 0.077 2.255 1.00 0.00 O ATOM 192 CB ARG A 12 9.014 -1.396 2.318 1.00 0.00 C ATOM 193 CG ARG A 12 9.296 -0.314 3.376 1.00 0.00 C ATOM 194 CD ARG A 12 10.425 -0.740 4.323 1.00 0.00 C ATOM 195 NE ARG A 12 10.489 0.159 5.490 1.00 0.00 N ATOM 196 CZ ARG A 12 11.328 1.165 5.702 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.271 1.494 4.840 1.00 0.00 N ATOM 198 NH2 ARG A 12 11.222 1.868 6.808 1.00 0.00 N ATOM 0 H ARG A 12 7.399 0.870 0.915 1.00 0.00 H new ATOM 0 HA ARG A 12 7.611 -1.969 0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.887 -2.357 2.817 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.881 -1.489 1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.566 0.619 2.882 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.390 -0.120 3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.261 -1.765 4.655 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.377 -0.725 3.793 1.00 0.00 H new ATOM 0 HE ARG A 12 9.804 -0.014 6.225 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.375 0.968 3.973 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.896 2.275 5.041 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.501 1.638 7.492 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.861 2.644 6.982 1.00 0.00 H new ATOM 212 N ASP A 13 6.158 -1.979 3.099 1.00 0.00 N ATOM 213 CA ASP A 13 4.904 -2.070 3.872 1.00 0.00 C ATOM 214 C ASP A 13 4.710 -0.907 4.864 1.00 0.00 C ATOM 215 O ASP A 13 3.584 -0.488 5.118 1.00 0.00 O ATOM 216 CB ASP A 13 4.871 -3.397 4.649 1.00 0.00 C ATOM 217 CG ASP A 13 5.132 -4.627 3.773 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.427 -4.788 2.752 1.00 0.00 O ATOM 219 OD2 ASP A 13 6.051 -5.414 4.101 1.00 0.00 O ATOM 0 H ASP A 13 6.765 -2.788 3.229 1.00 0.00 H new ATOM 0 HA ASP A 13 4.091 -2.016 3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.617 -3.362 5.443 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.898 -3.503 5.129 1.00 0.00 H new ATOM 224 N SER A 14 5.810 -0.357 5.391 1.00 0.00 N ATOM 225 CA SER A 14 5.821 0.796 6.308 1.00 0.00 C ATOM 226 C SER A 14 5.214 2.080 5.703 1.00 0.00 C ATOM 227 O SER A 14 4.806 2.978 6.444 1.00 0.00 O ATOM 228 CB SER A 14 7.272 1.104 6.725 1.00 0.00 C ATOM 229 OG SER A 14 8.004 -0.057 7.108 1.00 0.00 O ATOM 0 H SER A 14 6.745 -0.709 5.187 1.00 0.00 H new ATOM 0 HA SER A 14 5.202 0.511 7.159 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.785 1.593 5.897 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.263 1.810 7.555 1.00 0.00 H new ATOM 0 HG SER A 14 8.565 0.151 7.884 1.00 0.00 H new ATOM 235 N ASP A 15 5.149 2.181 4.368 1.00 0.00 N ATOM 236 CA ASP A 15 4.594 3.324 3.630 1.00 0.00 C ATOM 237 C ASP A 15 3.134 3.098 3.173 1.00 0.00 C ATOM 238 O ASP A 15 2.534 3.971 2.543 1.00 0.00 O ATOM 239 CB ASP A 15 5.533 3.624 2.448 1.00 0.00 C ATOM 240 CG ASP A 15 5.250 4.980 1.782 1.00 0.00 C ATOM 241 OD1 ASP A 15 5.151 6.007 2.494 1.00 0.00 O ATOM 242 OD2 ASP A 15 5.144 5.017 0.535 1.00 0.00 O ATOM 0 H ASP A 15 5.493 1.445 3.752 1.00 0.00 H new ATOM 0 HA ASP A 15 4.542 4.187 4.294 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.565 3.606 2.798 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.435 2.833 1.704 1.00 0.00 H new ATOM 247 N CYS A 16 2.546 1.937 3.485 1.00 0.00 N ATOM 248 CA CYS A 16 1.158 1.580 3.160 1.00 0.00 C ATOM 249 C CYS A 16 0.181 1.815 4.335 1.00 0.00 C ATOM 250 O CYS A 16 0.543 1.567 5.493 1.00 0.00 O ATOM 251 CB CYS A 16 1.129 0.143 2.631 1.00 0.00 C ATOM 252 SG CYS A 16 1.861 -0.040 0.986 1.00 0.00 S ATOM 0 H CYS A 16 3.037 1.197 3.986 1.00 0.00 H new ATOM 0 HA CYS A 16 0.797 2.248 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.661 -0.503 3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.096 -0.203 2.600 1.00 0.00 H new ATOM 257 N PRO A 17 -1.048 2.305 4.055 1.00 0.00 N ATOM 258 CA PRO A 17 -1.978 2.780 5.076 1.00 0.00 C ATOM 259 C PRO A 17 -2.803 1.646 5.695 1.00 0.00 C ATOM 260 O PRO A 17 -3.131 0.663 5.031 1.00 0.00 O ATOM 261 CB PRO A 17 -2.854 3.791 4.337 1.00 0.00 C ATOM 262 CG PRO A 17 -2.986 3.185 2.943 1.00 0.00 C ATOM 263 CD PRO A 17 -1.584 2.618 2.727 1.00 0.00 C ATOM 0 HA PRO A 17 -1.459 3.221 5.927 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.825 3.910 4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.391 4.777 4.305 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.753 2.411 2.902 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.247 3.932 2.193 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.619 1.725 2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.949 3.340 2.214 1.00 0.00 H new ATOM 271 N GLY A 18 -3.159 1.785 6.978 1.00 0.00 N ATOM 272 CA GLY A 18 -3.966 0.793 7.698 1.00 0.00 C ATOM 273 C GLY A 18 -3.271 -0.571 7.753 1.00 0.00 C ATOM 274 O GLY A 18 -2.133 -0.677 8.216 1.00 0.00 O ATOM 0 H GLY A 18 -2.895 2.590 7.547 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.156 1.145 8.712 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.935 0.688 7.210 1.00 0.00 H new ATOM 278 N ALA A 19 -3.958 -1.611 7.269 1.00 0.00 N ATOM 279 CA ALA A 19 -3.430 -2.976 7.141 1.00 0.00 C ATOM 280 C ALA A 19 -2.848 -3.299 5.743 1.00 0.00 C ATOM 281 O ALA A 19 -2.531 -4.459 5.469 1.00 0.00 O ATOM 282 CB ALA A 19 -4.544 -3.957 7.543 1.00 0.00 C ATOM 0 H ALA A 19 -4.922 -1.526 6.947 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.575 -3.076 7.810 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.177 -4.980 7.456 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.844 -3.765 8.573 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.402 -3.823 6.885 1.00 0.00 H new ATOM 288 N CYS A 20 -2.723 -2.313 4.840 1.00 0.00 N ATOM 289 CA CYS A 20 -2.142 -2.523 3.504 1.00 0.00 C ATOM 290 C CYS A 20 -0.669 -2.974 3.565 1.00 0.00 C ATOM 291 O CYS A 20 0.107 -2.510 4.404 1.00 0.00 O ATOM 292 CB CYS A 20 -2.251 -1.251 2.653 1.00 0.00 C ATOM 293 SG CYS A 20 -3.903 -0.702 2.147 1.00 0.00 S ATOM 0 H CYS A 20 -3.020 -1.353 5.014 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.719 -3.324 3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.785 -0.437 3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.659 -1.402 1.751 1.00 0.00 H new ATOM 298 N ILE A 21 -0.274 -3.826 2.619 1.00 0.00 N ATOM 299 CA ILE A 21 1.112 -4.253 2.350 1.00 0.00 C ATOM 300 C ILE A 21 1.552 -3.771 0.962 1.00 0.00 C ATOM 301 O ILE A 21 0.717 -3.560 0.081 1.00 0.00 O ATOM 302 CB ILE A 21 1.251 -5.790 2.489 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.246 -6.571 1.608 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.126 -6.182 3.973 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.559 -8.068 1.498 1.00 0.00 C ATOM 0 H ILE A 21 -0.941 -4.263 1.983 1.00 0.00 H new ATOM 0 HA ILE A 21 1.771 -3.799 3.090 1.00 0.00 H new ATOM 0 HB ILE A 21 2.238 -6.070 2.122 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.756 -6.447 2.018 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.237 -6.136 0.609 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.223 -7.263 4.073 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.913 -5.692 4.546 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.153 -5.869 4.351 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.187 -8.550 0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.548 -8.202 1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.539 -8.518 2.491 1.00 0.00 H new ATOM 317 N CYS A 22 2.853 -3.595 0.743 1.00 0.00 N ATOM 318 CA CYS A 22 3.405 -3.153 -0.540 1.00 0.00 C ATOM 319 C CYS A 22 3.584 -4.352 -1.486 1.00 0.00 C ATOM 320 O CYS A 22 4.395 -5.248 -1.226 1.00 0.00 O ATOM 321 CB CYS A 22 4.720 -2.397 -0.296 1.00 0.00 C ATOM 322 SG CYS A 22 5.317 -1.446 -1.721 1.00 0.00 S ATOM 0 H CYS A 22 3.563 -3.756 1.457 1.00 0.00 H new ATOM 0 HA CYS A 22 2.712 -2.467 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.583 -1.718 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.488 -3.114 -0.006 1.00 0.00 H new ATOM 327 N ARG A 23 2.801 -4.390 -2.569 1.00 0.00 N ATOM 328 CA ARG A 23 2.784 -5.477 -3.560 1.00 0.00 C ATOM 329 C ARG A 23 3.929 -5.335 -4.582 1.00 0.00 C ATOM 330 O ARG A 23 4.580 -4.290 -4.666 1.00 0.00 O ATOM 331 CB ARG A 23 1.403 -5.530 -4.249 1.00 0.00 C ATOM 332 CG ARG A 23 0.200 -5.632 -3.287 1.00 0.00 C ATOM 333 CD ARG A 23 0.265 -6.803 -2.298 1.00 0.00 C ATOM 334 NE ARG A 23 0.306 -8.104 -2.995 1.00 0.00 N ATOM 335 CZ ARG A 23 1.148 -9.113 -2.793 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.109 -9.069 -1.892 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.032 -10.205 -3.515 1.00 0.00 N ATOM 0 H ARG A 23 2.141 -3.644 -2.789 1.00 0.00 H new ATOM 0 HA ARG A 23 2.950 -6.422 -3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.285 -4.637 -4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.383 -6.385 -4.925 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.124 -4.702 -2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.712 -5.723 -3.877 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.149 -6.699 -1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.602 -6.771 -1.638 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.397 -8.246 -3.720 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.230 -8.236 -1.315 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.732 -9.868 -1.772 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.301 -10.273 -4.223 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.673 -10.984 -3.367 1.00 0.00 H new ATOM 351 N GLY A 24 4.162 -6.378 -5.388 1.00 0.00 N ATOM 352 CA GLY A 24 5.306 -6.480 -6.318 1.00 0.00 C ATOM 353 C GLY A 24 5.298 -5.471 -7.475 1.00 0.00 C ATOM 354 O GLY A 24 6.346 -5.214 -8.066 1.00 0.00 O ATOM 0 H GLY A 24 3.551 -7.194 -5.417 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.228 -6.351 -5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.326 -7.487 -6.735 1.00 0.00 H new ATOM 358 N ASN A 25 4.145 -4.860 -7.768 1.00 0.00 N ATOM 359 CA ASN A 25 4.004 -3.747 -8.719 1.00 0.00 C ATOM 360 C ASN A 25 4.444 -2.371 -8.157 1.00 0.00 C ATOM 361 O ASN A 25 4.466 -1.387 -8.902 1.00 0.00 O ATOM 362 CB ASN A 25 2.550 -3.707 -9.231 1.00 0.00 C ATOM 363 CG ASN A 25 1.512 -3.295 -8.185 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.776 -3.226 -6.991 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.293 -3.013 -8.608 1.00 0.00 N ATOM 0 H ASN A 25 3.260 -5.131 -7.340 1.00 0.00 H new ATOM 0 HA ASN A 25 4.690 -3.938 -9.544 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.494 -3.014 -10.070 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.287 -4.693 -9.614 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.428 -2.738 -7.941 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.072 -3.070 -9.602 1.00 0.00 H new ATOM 372 N GLY A 26 4.778 -2.283 -6.859 1.00 0.00 N ATOM 373 CA GLY A 26 5.186 -1.047 -6.174 1.00 0.00 C ATOM 374 C GLY A 26 4.026 -0.239 -5.583 1.00 0.00 C ATOM 375 O GLY A 26 4.210 0.938 -5.283 1.00 0.00 O ATOM 0 H GLY A 26 4.771 -3.094 -6.240 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.880 -1.302 -5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.729 -0.418 -6.879 1.00 0.00 H new ATOM 379 N TYR A 27 2.839 -0.839 -5.430 1.00 0.00 N ATOM 380 CA TYR A 27 1.641 -0.203 -4.859 1.00 0.00 C ATOM 381 C TYR A 27 1.025 -1.004 -3.696 1.00 0.00 C ATOM 382 O TYR A 27 1.196 -2.218 -3.576 1.00 0.00 O ATOM 383 CB TYR A 27 0.600 0.056 -5.962 1.00 0.00 C ATOM 384 CG TYR A 27 0.887 1.276 -6.815 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.933 1.272 -7.758 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.112 2.437 -6.644 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.228 2.436 -8.492 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.386 3.598 -7.387 1.00 0.00 C ATOM 389 CZ TYR A 27 1.453 3.603 -8.313 1.00 0.00 C ATOM 390 OH TYR A 27 1.743 4.729 -9.024 1.00 0.00 O ATOM 0 H TYR A 27 2.679 -1.807 -5.707 1.00 0.00 H new ATOM 0 HA TYR A 27 1.960 0.749 -4.434 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.546 -0.820 -6.608 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.381 0.172 -5.500 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.510 0.373 -7.918 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.702 2.436 -5.934 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.049 2.437 -9.194 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.217 4.483 -7.251 1.00 0.00 H new ATOM 0 HH TYR A 27 1.113 5.440 -8.782 1.00 0.00 H new ATOM 400 N CYS A 28 0.305 -0.305 -2.816 1.00 0.00 N ATOM 401 CA CYS A 28 -0.333 -0.854 -1.615 1.00 0.00 C ATOM 402 C CYS A 28 -1.578 -1.698 -1.946 1.00 0.00 C ATOM 403 O CYS A 28 -2.406 -1.303 -2.771 1.00 0.00 O ATOM 404 CB CYS A 28 -0.678 0.311 -0.676 1.00 0.00 C ATOM 405 SG CYS A 28 0.777 1.260 -0.158 1.00 0.00 S ATOM 0 H CYS A 28 0.144 0.696 -2.923 1.00 0.00 H new ATOM 0 HA CYS A 28 0.363 -1.534 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.380 0.978 -1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.183 -0.079 0.207 1.00 0.00 H new ATOM 410 N GLY A 29 -1.718 -2.847 -1.277 1.00 0.00 N ATOM 411 CA GLY A 29 -2.852 -3.772 -1.416 1.00 0.00 C ATOM 412 C GLY A 29 -2.985 -4.748 -0.246 1.00 0.00 C ATOM 413 O GLY A 29 -2.359 -4.585 0.798 1.00 0.00 O ATOM 0 H GLY A 29 -1.025 -3.171 -0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.773 -3.196 -1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.739 -4.338 -2.341 1.00 0.00 H new