USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 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 Single : A 1 PHE N :NH3+ 155:sc= 0.582 (180deg=0.264) USER MOD Single : A 3 HIS : no HD1:sc= -0.353 X(o=-0.35,f=-0.22) USER MOD Single : A 4 HIS : no HD1:sc= -0.0786 X(o=-0.079,f=-0.34) USER MOD Single : A 11 HIS : no HD1:sc= -3.61! K(o=-3.6!,f=-1.8) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -140:sc= -1.64! USER MOD Single : A 17 HIS : no HD1:sc= -4.9! C(o=-4.9!,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.510 14.200 15.682 1.00 0.00 N ATOM 2 CA PHE A 1 2.721 13.186 14.609 1.00 0.00 C ATOM 3 C PHE A 1 1.834 13.501 13.402 1.00 0.00 C ATOM 4 O PHE A 1 0.676 13.138 13.360 1.00 0.00 O ATOM 5 CB PHE A 1 2.314 11.853 15.236 1.00 0.00 C ATOM 6 CG PHE A 1 3.176 11.578 16.445 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.561 11.447 16.300 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.588 11.454 17.709 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.361 11.193 17.421 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.386 11.199 18.829 1.00 0.00 C ATOM 11 CZ PHE A 1 4.773 11.068 18.686 1.00 0.00 C ATOM 0 H1 PHE A 1 2.754 13.785 16.604 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.116 15.026 15.503 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.513 14.496 15.688 1.00 0.00 H new ATOM 0 HA PHE A 1 3.751 13.172 14.253 1.00 0.00 H new ATOM 0 HB2 PHE A 1 1.263 11.881 15.525 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.423 11.049 14.508 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.013 11.542 15.324 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.518 11.555 17.820 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.431 11.094 17.310 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.932 11.103 19.804 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.389 10.871 19.551 1.00 0.00 H new ATOM 23 N PHE A 2 2.369 14.172 12.420 1.00 0.00 N ATOM 24 CA PHE A 2 1.554 14.507 11.217 1.00 0.00 C ATOM 25 C PHE A 2 1.228 13.235 10.430 1.00 0.00 C ATOM 26 O PHE A 2 0.196 13.127 9.802 1.00 0.00 O ATOM 27 CB PHE A 2 2.437 15.441 10.388 1.00 0.00 C ATOM 28 CG PHE A 2 2.402 16.827 10.986 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.237 17.599 10.896 1.00 0.00 C ATOM 30 CD2 PHE A 2 3.533 17.340 11.631 1.00 0.00 C ATOM 31 CE1 PHE A 2 1.204 18.884 11.450 1.00 0.00 C ATOM 32 CE2 PHE A 2 3.499 18.626 12.187 1.00 0.00 C ATOM 33 CZ PHE A 2 2.335 19.397 12.096 1.00 0.00 C ATOM 0 H PHE A 2 3.334 14.503 12.398 1.00 0.00 H new ATOM 0 HA PHE A 2 0.603 14.971 11.477 1.00 0.00 H new ATOM 0 HB2 PHE A 2 3.461 15.068 10.367 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.087 15.469 9.356 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.364 17.203 10.399 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.432 16.745 11.700 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.306 19.480 11.379 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.371 19.022 12.686 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.309 20.388 12.524 1.00 0.00 H new ATOM 43 N HIS A 3 2.100 12.266 10.461 1.00 0.00 N ATOM 44 CA HIS A 3 1.836 11.003 9.715 1.00 0.00 C ATOM 45 C HIS A 3 0.389 10.544 9.933 1.00 0.00 C ATOM 46 O HIS A 3 -0.171 9.827 9.128 1.00 0.00 O ATOM 47 CB HIS A 3 2.815 9.985 10.298 1.00 0.00 C ATOM 48 CG HIS A 3 4.225 10.462 10.082 1.00 0.00 C ATOM 49 ND1 HIS A 3 5.288 9.993 10.838 1.00 0.00 N ATOM 50 CD2 HIS A 3 4.763 11.364 9.197 1.00 0.00 C ATOM 51 CE1 HIS A 3 6.401 10.610 10.399 1.00 0.00 C ATOM 52 NE2 HIS A 3 6.138 11.456 9.400 1.00 0.00 N ATOM 0 H HIS A 3 2.983 12.293 10.970 1.00 0.00 H new ATOM 0 HA HIS A 3 1.968 11.127 8.640 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.625 9.851 11.363 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.672 9.014 9.823 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.205 11.918 8.456 1.00 0.00 H new ATOM 0 HE1 HIS A 3 7.387 10.441 10.806 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.801 12.043 8.894 1.00 0.00 H new ATOM 60 N HIS A 4 -0.217 10.943 11.018 1.00 0.00 N ATOM 61 CA HIS A 4 -1.623 10.521 11.286 1.00 0.00 C ATOM 62 C HIS A 4 -2.618 11.533 10.703 1.00 0.00 C ATOM 63 O HIS A 4 -3.804 11.277 10.634 1.00 0.00 O ATOM 64 CB HIS A 4 -1.740 10.480 12.810 1.00 0.00 C ATOM 65 CG HIS A 4 -1.156 9.193 13.324 1.00 0.00 C ATOM 66 ND1 HIS A 4 -0.520 8.286 12.492 1.00 0.00 N ATOM 67 CD2 HIS A 4 -1.105 8.648 14.582 1.00 0.00 C ATOM 68 CE1 HIS A 4 -0.117 7.252 13.253 1.00 0.00 C ATOM 69 NE2 HIS A 4 -0.448 7.422 14.536 1.00 0.00 N ATOM 0 H HIS A 4 0.200 11.542 11.730 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.851 9.559 10.827 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.217 11.330 13.248 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.785 10.562 13.107 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.513 9.102 15.473 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.410 6.389 12.873 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.260 6.790 15.314 1.00 0.00 H new ATOM 77 N ILE A 5 -2.151 12.678 10.287 1.00 0.00 N ATOM 78 CA ILE A 5 -3.082 13.694 9.716 1.00 0.00 C ATOM 79 C ILE A 5 -3.424 13.344 8.265 1.00 0.00 C ATOM 80 O ILE A 5 -4.451 13.739 7.747 1.00 0.00 O ATOM 81 CB ILE A 5 -2.322 15.019 9.790 1.00 0.00 C ATOM 82 CG1 ILE A 5 -1.177 15.015 8.776 1.00 0.00 C ATOM 83 CG2 ILE A 5 -1.754 15.208 11.199 1.00 0.00 C ATOM 84 CD1 ILE A 5 -1.448 16.058 7.692 1.00 0.00 C ATOM 0 H ILE A 5 -1.170 12.954 10.317 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.026 13.739 10.259 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.005 15.837 9.561 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.234 15.233 9.277 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.079 14.027 8.327 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.213 16.153 11.249 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.570 15.218 11.922 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.074 14.388 11.430 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.631 16.054 6.970 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.382 15.820 7.184 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.524 17.045 8.148 1.00 0.00 H new ATOM 96 N PHE A 6 -2.571 12.611 7.604 1.00 0.00 N ATOM 97 CA PHE A 6 -2.850 12.240 6.187 1.00 0.00 C ATOM 98 C PHE A 6 -3.412 10.818 6.110 1.00 0.00 C ATOM 99 O PHE A 6 -3.528 10.129 7.105 1.00 0.00 O ATOM 100 CB PHE A 6 -1.498 12.323 5.482 1.00 0.00 C ATOM 101 CG PHE A 6 -1.609 13.248 4.294 1.00 0.00 C ATOM 102 CD1 PHE A 6 -1.519 14.633 4.477 1.00 0.00 C ATOM 103 CD2 PHE A 6 -1.804 12.722 3.012 1.00 0.00 C ATOM 104 CE1 PHE A 6 -1.624 15.492 3.376 1.00 0.00 C ATOM 105 CE2 PHE A 6 -1.909 13.580 1.911 1.00 0.00 C ATOM 106 CZ PHE A 6 -1.820 14.965 2.093 1.00 0.00 C ATOM 0 H PHE A 6 -1.694 12.253 7.983 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.589 12.896 5.728 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.737 12.689 6.172 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.183 11.331 5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.369 15.039 5.467 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.874 11.653 2.872 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.554 16.561 3.516 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.059 13.174 0.922 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.902 15.627 1.244 1.00 0.00 H new ATOM 116 N ARG A 7 -3.762 10.372 4.934 1.00 0.00 N ATOM 117 CA ARG A 7 -4.317 8.997 4.789 1.00 0.00 C ATOM 118 C ARG A 7 -3.268 7.954 5.191 1.00 0.00 C ATOM 119 O ARG A 7 -2.121 8.284 5.419 1.00 0.00 O ATOM 120 CB ARG A 7 -4.664 8.864 3.307 1.00 0.00 C ATOM 121 CG ARG A 7 -3.414 9.127 2.465 1.00 0.00 C ATOM 122 CD ARG A 7 -2.861 7.799 1.943 1.00 0.00 C ATOM 123 NE ARG A 7 -2.965 7.896 0.461 1.00 0.00 N ATOM 124 CZ ARG A 7 -1.914 8.211 -0.247 1.00 0.00 C ATOM 125 NH1 ARG A 7 -1.022 9.030 0.238 1.00 0.00 N ATOM 126 NH2 ARG A 7 -1.757 7.707 -1.441 1.00 0.00 N ATOM 0 H ARG A 7 -3.687 10.902 4.066 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.185 8.834 5.428 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.051 7.866 3.101 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.450 9.571 3.042 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.657 9.785 1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.660 9.637 3.064 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.828 7.650 2.258 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.435 6.955 2.325 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.857 7.717 -0.001 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.145 9.424 1.170 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.201 9.276 -0.315 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.455 7.067 -1.820 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.936 7.953 -1.994 1.00 0.00 H new ATOM 140 N PRO A 8 -3.701 6.723 5.263 1.00 0.00 N ATOM 141 CA PRO A 8 -2.748 5.645 5.646 1.00 0.00 C ATOM 142 C PRO A 8 -2.512 4.689 4.471 1.00 0.00 C ATOM 143 O PRO A 8 -3.144 3.658 4.363 1.00 0.00 O ATOM 144 CB PRO A 8 -3.448 4.922 6.793 1.00 0.00 C ATOM 145 CG PRO A 8 -4.899 5.192 6.584 1.00 0.00 C ATOM 146 CD PRO A 8 -4.999 6.544 5.933 1.00 0.00 C ATOM 0 HA PRO A 8 -1.769 6.032 5.928 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.238 3.853 6.773 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.111 5.295 7.760 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.348 4.425 5.953 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.435 5.179 7.533 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.823 6.582 5.220 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.178 7.328 6.669 1.00 0.00 H new ATOM 154 N ILE A 9 -1.602 5.021 3.594 1.00 0.00 N ATOM 155 CA ILE A 9 -1.326 4.125 2.434 1.00 0.00 C ATOM 156 C ILE A 9 -0.636 2.846 2.915 1.00 0.00 C ATOM 157 O ILE A 9 -0.716 1.809 2.288 1.00 0.00 O ATOM 158 CB ILE A 9 -0.394 4.926 1.525 1.00 0.00 C ATOM 159 CG1 ILE A 9 0.098 4.032 0.383 1.00 0.00 C ATOM 160 CG2 ILE A 9 0.807 5.423 2.333 1.00 0.00 C ATOM 161 CD1 ILE A 9 -0.913 4.069 -0.765 1.00 0.00 C ATOM 0 H ILE A 9 -1.040 5.871 3.631 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.237 3.824 1.917 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.935 5.779 1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.073 4.373 0.034 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.226 3.009 0.737 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.471 5.994 1.684 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.460 6.059 3.147 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.347 4.570 2.744 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.564 3.433 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.879 3.708 -0.411 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.018 5.093 -1.124 1.00 0.00 H new ATOM 173 N VAL A 10 0.041 2.915 4.028 1.00 0.00 N ATOM 174 CA VAL A 10 0.739 1.709 4.560 1.00 0.00 C ATOM 175 C VAL A 10 -0.264 0.802 5.282 1.00 0.00 C ATOM 176 O VAL A 10 -0.189 -0.408 5.205 1.00 0.00 O ATOM 177 CB VAL A 10 1.788 2.272 5.532 1.00 0.00 C ATOM 178 CG1 VAL A 10 2.024 1.297 6.692 1.00 0.00 C ATOM 179 CG2 VAL A 10 3.103 2.492 4.782 1.00 0.00 C ATOM 0 H VAL A 10 0.142 3.757 4.594 1.00 0.00 H new ATOM 0 HA VAL A 10 1.198 1.100 3.781 1.00 0.00 H new ATOM 0 HB VAL A 10 1.424 3.217 5.935 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.770 1.712 7.370 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.090 1.141 7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.380 0.344 6.300 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.850 2.891 5.468 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.453 1.543 4.376 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.943 3.198 3.967 1.00 0.00 H new ATOM 189 N HIS A 11 -1.193 1.380 5.990 1.00 0.00 N ATOM 190 CA HIS A 11 -2.194 0.559 6.727 1.00 0.00 C ATOM 191 C HIS A 11 -2.801 -0.501 5.806 1.00 0.00 C ATOM 192 O HIS A 11 -2.200 -1.528 5.560 1.00 0.00 O ATOM 193 CB HIS A 11 -3.250 1.560 7.194 1.00 0.00 C ATOM 194 CG HIS A 11 -4.339 0.843 7.946 1.00 0.00 C ATOM 195 ND1 HIS A 11 -5.244 1.516 8.752 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.684 -0.484 8.023 1.00 0.00 C ATOM 197 CE1 HIS A 11 -6.080 0.602 9.274 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.784 -0.634 8.862 1.00 0.00 N ATOM 0 H HIS A 11 -1.303 2.389 6.091 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.754 0.016 7.564 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.791 2.314 7.833 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.672 2.083 6.336 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.178 -1.289 7.510 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.893 0.838 9.945 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.261 -1.501 9.109 1.00 0.00 H new ATOM 206 N VAL A 12 -3.983 -0.281 5.298 1.00 0.00 N ATOM 207 CA VAL A 12 -4.582 -1.311 4.408 1.00 0.00 C ATOM 208 C VAL A 12 -3.575 -1.724 3.346 1.00 0.00 C ATOM 209 O VAL A 12 -3.659 -2.802 2.791 1.00 0.00 O ATOM 210 CB VAL A 12 -5.819 -0.686 3.777 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.985 -0.822 4.751 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.568 0.794 3.468 1.00 0.00 C ATOM 0 H VAL A 12 -4.550 0.552 5.457 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.855 -2.208 4.963 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.051 -1.197 2.843 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.879 -0.378 4.313 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.167 -1.877 4.956 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.744 -0.308 5.681 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.461 1.228 3.017 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.333 1.324 4.391 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.731 0.884 2.775 1.00 0.00 H new ATOM 222 N GLY A 13 -2.600 -0.896 3.072 1.00 0.00 N ATOM 223 CA GLY A 13 -1.574 -1.290 2.065 1.00 0.00 C ATOM 224 C GLY A 13 -1.172 -2.725 2.389 1.00 0.00 C ATOM 225 O GLY A 13 -1.011 -3.561 1.521 1.00 0.00 O ATOM 0 H GLY A 13 -2.472 0.023 3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.976 -1.219 1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.711 -0.626 2.112 1.00 0.00 H new ATOM 229 N LYS A 14 -1.063 -3.017 3.658 1.00 0.00 N ATOM 230 CA LYS A 14 -0.732 -4.401 4.079 1.00 0.00 C ATOM 231 C LYS A 14 -2.011 -5.242 4.053 1.00 0.00 C ATOM 232 O LYS A 14 -1.982 -6.423 3.772 1.00 0.00 O ATOM 233 CB LYS A 14 -0.193 -4.273 5.505 1.00 0.00 C ATOM 234 CG LYS A 14 1.152 -4.993 5.607 1.00 0.00 C ATOM 235 CD LYS A 14 2.283 -3.962 5.638 1.00 0.00 C ATOM 236 CE LYS A 14 2.912 -3.937 7.033 1.00 0.00 C ATOM 237 NZ LYS A 14 4.382 -3.980 6.794 1.00 0.00 N ATOM 0 H LYS A 14 -1.190 -2.351 4.420 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.003 -4.883 3.427 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.076 -3.222 5.768 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.902 -4.702 6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.180 -5.607 6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.282 -5.665 4.759 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.037 -4.211 4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.897 -2.975 5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.627 -3.037 7.578 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.584 -4.789 7.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.882 -3.966 7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.625 -4.850 6.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.666 -3.154 6.230 1.00 0.00 H new ATOM 251 N THR A 15 -3.142 -4.637 4.337 1.00 0.00 N ATOM 252 CA THR A 15 -4.416 -5.413 4.312 1.00 0.00 C ATOM 253 C THR A 15 -4.489 -6.219 3.017 1.00 0.00 C ATOM 254 O THR A 15 -4.255 -7.410 3.005 1.00 0.00 O ATOM 255 CB THR A 15 -5.549 -4.386 4.375 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.689 -3.924 5.712 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.854 -5.050 3.930 1.00 0.00 C ATOM 0 H THR A 15 -3.234 -3.651 4.582 1.00 0.00 H new ATOM 0 HA THR A 15 -4.485 -6.112 5.145 1.00 0.00 H new ATOM 0 HB THR A 15 -5.322 -3.546 3.719 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.640 -3.829 5.927 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.665 -4.323 3.973 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.747 -5.414 2.908 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.081 -5.886 4.592 1.00 0.00 H new ATOM 265 N ILE A 16 -4.802 -5.577 1.921 1.00 0.00 N ATOM 266 CA ILE A 16 -4.871 -6.319 0.632 1.00 0.00 C ATOM 267 C ILE A 16 -3.654 -7.222 0.515 1.00 0.00 C ATOM 268 O ILE A 16 -3.754 -8.383 0.170 1.00 0.00 O ATOM 269 CB ILE A 16 -4.835 -5.255 -0.464 1.00 0.00 C ATOM 270 CG1 ILE A 16 -4.631 -5.939 -1.818 1.00 0.00 C ATOM 271 CG2 ILE A 16 -3.683 -4.280 -0.212 1.00 0.00 C ATOM 272 CD1 ILE A 16 -5.692 -7.022 -2.010 1.00 0.00 C ATOM 0 H ILE A 16 -5.011 -4.580 1.865 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.766 -6.937 0.559 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.775 -4.703 -0.461 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.697 -5.205 -2.621 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.635 -6.379 -1.868 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -3.666 -3.526 -0.999 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.822 -3.794 0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.739 -4.825 -0.211 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.545 -7.508 -2.975 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.605 -7.762 -1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.683 -6.570 -1.979 1.00 0.00 H new ATOM 284 N HIS A 17 -2.501 -6.696 0.814 1.00 0.00 N ATOM 285 CA HIS A 17 -1.277 -7.524 0.734 1.00 0.00 C ATOM 286 C HIS A 17 -1.428 -8.736 1.644 1.00 0.00 C ATOM 287 O HIS A 17 -0.879 -9.787 1.390 1.00 0.00 O ATOM 288 CB HIS A 17 -0.151 -6.618 1.226 1.00 0.00 C ATOM 289 CG HIS A 17 1.101 -7.429 1.413 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.316 -7.054 0.862 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.343 -8.600 2.089 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.226 -7.982 1.212 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.685 -8.947 1.961 1.00 0.00 N ATOM 0 H HIS A 17 -2.357 -5.730 1.109 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.082 -7.893 -0.273 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.026 -5.817 0.508 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.435 -6.146 2.166 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.604 -9.166 2.637 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.266 -7.950 0.923 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.154 -9.763 2.354 1.00 0.00 H new ATOM 301 N ARG A 18 -2.168 -8.598 2.705 1.00 0.00 N ATOM 302 CA ARG A 18 -2.342 -9.748 3.633 1.00 0.00 C ATOM 303 C ARG A 18 -3.341 -10.754 3.061 1.00 0.00 C ATOM 304 O ARG A 18 -3.232 -11.944 3.283 1.00 0.00 O ATOM 305 CB ARG A 18 -2.876 -9.137 4.924 1.00 0.00 C ATOM 306 CG ARG A 18 -3.148 -10.256 5.922 1.00 0.00 C ATOM 307 CD ARG A 18 -4.545 -10.827 5.669 1.00 0.00 C ATOM 308 NE ARG A 18 -4.979 -11.378 6.983 1.00 0.00 N ATOM 309 CZ ARG A 18 -4.234 -12.252 7.602 1.00 0.00 C ATOM 310 NH1 ARG A 18 -3.273 -11.850 8.388 1.00 0.00 N ATOM 311 NH2 ARG A 18 -4.449 -13.528 7.435 1.00 0.00 N ATOM 0 H ARG A 18 -2.658 -7.744 2.970 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.410 -10.290 3.792 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.153 -8.432 5.335 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.790 -8.577 4.727 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.398 -11.040 5.821 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.076 -9.876 6.941 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.230 -10.055 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.522 -11.603 4.904 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.859 -11.072 7.399 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.104 -10.853 8.518 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.691 -12.533 8.872 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.200 -13.843 6.820 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.866 -14.211 7.919 1.00 0.00 H new ATOM 325 N LEU A 19 -4.312 -10.292 2.328 1.00 0.00 N ATOM 326 CA LEU A 19 -5.313 -11.230 1.750 1.00 0.00 C ATOM 327 C LEU A 19 -4.642 -12.161 0.746 1.00 0.00 C ATOM 328 O LEU A 19 -4.976 -13.324 0.637 1.00 0.00 O ATOM 329 CB LEU A 19 -6.332 -10.332 1.054 1.00 0.00 C ATOM 330 CG LEU A 19 -7.369 -9.841 2.063 1.00 0.00 C ATOM 331 CD1 LEU A 19 -8.367 -10.961 2.358 1.00 0.00 C ATOM 332 CD2 LEU A 19 -6.673 -9.426 3.362 1.00 0.00 C ATOM 0 H LEU A 19 -4.457 -9.308 2.104 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.776 -11.863 2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.827 -9.482 0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.825 -10.881 0.251 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.896 -8.983 1.645 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.106 -10.609 3.078 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.869 -11.253 1.436 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.838 -11.820 2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.417 -9.077 4.078 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.141 -10.281 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.964 -8.624 3.155 1.00 0.00 H new ATOM 344 N VAL A 20 -3.688 -11.661 0.023 1.00 0.00 N ATOM 345 CA VAL A 20 -2.980 -12.523 -0.967 1.00 0.00 C ATOM 346 C VAL A 20 -2.137 -13.541 -0.213 1.00 0.00 C ATOM 347 O VAL A 20 -1.889 -14.637 -0.674 1.00 0.00 O ATOM 348 CB VAL A 20 -2.068 -11.584 -1.779 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.740 -10.233 -1.958 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.745 -11.368 -1.039 1.00 0.00 C ATOM 0 H VAL A 20 -3.364 -10.695 0.070 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.672 -13.057 -1.618 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.883 -12.042 -2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.088 -9.576 -2.533 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.683 -10.363 -2.488 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.932 -9.790 -0.981 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.107 -10.703 -1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.942 -10.921 -0.064 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.243 -12.326 -0.904 1.00 0.00 H new ATOM 360 N THR A 21 -1.674 -13.161 0.942 1.00 0.00 N ATOM 361 CA THR A 21 -0.822 -14.073 1.730 1.00 0.00 C ATOM 362 C THR A 21 -1.681 -14.958 2.633 1.00 0.00 C ATOM 363 O THR A 21 -1.488 -16.154 2.716 1.00 0.00 O ATOM 364 CB THR A 21 0.074 -13.153 2.560 1.00 0.00 C ATOM 365 OG1 THR A 21 1.037 -12.544 1.712 1.00 0.00 O ATOM 366 CG2 THR A 21 0.787 -13.961 3.643 1.00 0.00 C ATOM 0 H THR A 21 -1.853 -12.253 1.371 1.00 0.00 H new ATOM 0 HA THR A 21 -0.241 -14.746 1.100 1.00 0.00 H new ATOM 0 HB THR A 21 -0.538 -12.384 3.032 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.612 -11.952 2.241 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.424 -13.300 4.231 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.048 -14.427 4.295 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.399 -14.734 3.177 1.00 0.00 H new ATOM 374 N GLY A 22 -2.629 -14.373 3.309 1.00 0.00 N ATOM 375 CA GLY A 22 -3.506 -15.172 4.210 1.00 0.00 C ATOM 376 C GLY A 22 -2.744 -15.516 5.491 1.00 0.00 C ATOM 377 O GLY A 22 -2.583 -14.631 6.316 1.00 0.00 O ATOM 378 OXT GLY A 22 -2.335 -16.657 5.626 1.00 0.00 O ATOM 0 H GLY A 22 -2.835 -13.375 3.277 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.408 -14.609 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.825 -16.085 3.708 1.00 0.00 H new TER 382 GLY A 22