USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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+ -173:sc= -0.0191 (180deg=-0.0589) USER MOD Single : A 3 HIS : no HD1:sc= -0.0674 X(o=-0.067,f=-0.32) USER MOD Single : A 4 HIS : no HD1:sc= -0.165 X(o=-0.16,f=-0.16) USER MOD Single : A 11 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.0069) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc=-0.00241 (180deg=-0.161) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0183 X(o=-0.018,f=-0.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.613 17.496 5.342 1.00 0.00 N ATOM 2 CA PHE A 1 0.800 16.857 4.051 1.00 0.00 C ATOM 3 C PHE A 1 0.663 15.337 4.166 1.00 0.00 C ATOM 4 O PHE A 1 1.627 14.646 4.491 1.00 0.00 O ATOM 5 CB PHE A 1 2.218 17.195 3.585 1.00 0.00 C ATOM 6 CG PHE A 1 2.346 18.572 2.931 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.190 19.697 3.679 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.617 18.672 1.602 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.310 20.976 3.073 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.736 19.950 0.996 1.00 0.00 C ATOM 11 CZ PHE A 1 2.580 21.074 1.744 1.00 0.00 C ATOM 0 H1 PHE A 1 0.592 18.528 5.219 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.285 17.179 5.759 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.398 17.238 5.974 1.00 0.00 H new ATOM 0 HA PHE A 1 0.045 17.211 3.349 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.892 17.146 4.440 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.547 16.435 2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.975 19.618 4.734 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.742 17.779 1.008 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.187 21.869 3.667 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.951 20.029 -0.060 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.671 22.046 1.282 1.00 0.00 H new ATOM 21 N PHE A 2 -0.543 14.862 3.893 1.00 0.00 N ATOM 22 CA PHE A 2 -0.819 13.437 3.963 1.00 0.00 C ATOM 23 C PHE A 2 -0.086 12.793 5.141 1.00 0.00 C ATOM 24 O PHE A 2 0.583 11.773 4.978 1.00 0.00 O ATOM 25 CB PHE A 2 -0.308 12.818 2.659 1.00 0.00 C ATOM 26 CG PHE A 2 1.117 13.235 2.290 1.00 0.00 C ATOM 27 CD1 PHE A 2 1.327 14.360 1.557 1.00 0.00 C ATOM 28 CD2 PHE A 2 2.173 12.479 2.695 1.00 0.00 C ATOM 29 CE1 PHE A 2 2.651 14.747 1.214 1.00 0.00 C ATOM 30 CE2 PHE A 2 3.496 12.866 2.352 1.00 0.00 C ATOM 31 CZ PHE A 2 3.706 13.991 1.619 1.00 0.00 C ATOM 0 H PHE A 2 -1.340 15.438 3.623 1.00 0.00 H new ATOM 0 HA PHE A 2 -1.887 13.271 4.101 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.347 11.732 2.744 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.980 13.099 1.848 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.488 14.960 1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.006 11.585 3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.819 15.641 0.632 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.335 12.266 2.674 1.00 0.00 H new ATOM 0 HZ PHE A 2 4.712 14.285 1.358 1.00 0.00 H new ATOM 41 N HIS A 3 -0.235 13.415 6.301 1.00 0.00 N ATOM 42 CA HIS A 3 0.404 12.916 7.506 1.00 0.00 C ATOM 43 C HIS A 3 -0.577 12.035 8.281 1.00 0.00 C ATOM 44 O HIS A 3 -0.423 11.839 9.486 1.00 0.00 O ATOM 45 CB HIS A 3 0.957 14.070 8.346 1.00 0.00 C ATOM 46 CG HIS A 3 2.461 14.066 8.481 1.00 0.00 C ATOM 47 ND1 HIS A 3 3.181 12.932 8.814 1.00 0.00 N ATOM 48 CD2 HIS A 3 3.372 15.068 8.322 1.00 0.00 C ATOM 49 CE1 HIS A 3 4.467 13.250 8.853 1.00 0.00 C ATOM 50 NE2 HIS A 3 4.583 14.574 8.549 1.00 0.00 N ATOM 0 H HIS A 3 -0.790 14.261 6.432 1.00 0.00 H new ATOM 0 HA HIS A 3 1.260 12.296 7.238 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.645 15.014 7.898 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.513 14.027 9.341 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.147 16.090 8.056 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.280 12.578 9.085 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.457 15.099 8.503 1.00 0.00 H new ATOM 58 N HIS A 4 -1.566 11.529 7.558 1.00 0.00 N ATOM 59 CA HIS A 4 -2.573 10.674 8.163 1.00 0.00 C ATOM 60 C HIS A 4 -3.454 10.067 7.070 1.00 0.00 C ATOM 61 O HIS A 4 -4.646 9.848 7.279 1.00 0.00 O ATOM 62 CB HIS A 4 -3.377 11.441 9.215 1.00 0.00 C ATOM 63 CG HIS A 4 -4.404 12.384 8.635 1.00 0.00 C ATOM 64 ND1 HIS A 4 -5.755 12.291 8.924 1.00 0.00 N ATOM 65 CD2 HIS A 4 -4.264 13.439 7.782 1.00 0.00 C ATOM 66 CE1 HIS A 4 -6.390 13.250 8.268 1.00 0.00 C ATOM 67 NE2 HIS A 4 -5.465 13.960 7.561 1.00 0.00 N ATOM 0 H HIS A 4 -1.691 11.695 6.559 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.088 9.852 8.689 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.881 10.726 9.865 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.689 12.010 9.840 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.335 13.791 7.359 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.453 13.437 8.289 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.663 14.760 6.961 1.00 0.00 H new ATOM 75 N ILE A 5 -2.833 9.811 5.927 1.00 0.00 N ATOM 76 CA ILE A 5 -3.546 9.233 4.801 1.00 0.00 C ATOM 77 C ILE A 5 -2.895 7.902 4.420 1.00 0.00 C ATOM 78 O ILE A 5 -3.589 6.933 4.116 1.00 0.00 O ATOM 79 CB ILE A 5 -3.623 10.233 3.646 1.00 0.00 C ATOM 80 CG1 ILE A 5 -4.607 11.361 3.961 1.00 0.00 C ATOM 81 CG2 ILE A 5 -3.962 9.527 2.331 1.00 0.00 C ATOM 82 CD1 ILE A 5 -4.467 12.508 2.959 1.00 0.00 C ATOM 0 H ILE A 5 -1.844 9.994 5.757 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.579 9.016 5.074 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.640 10.689 3.523 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.626 10.976 3.938 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.429 11.732 4.970 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.011 10.261 1.526 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.191 8.790 2.104 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.926 9.027 2.425 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.178 13.296 3.206 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.454 12.907 3.002 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.669 12.139 1.953 1.00 0.00 H new ATOM 94 N PHE A 6 -1.571 7.897 4.448 1.00 0.00 N ATOM 95 CA PHE A 6 -0.819 6.701 4.110 1.00 0.00 C ATOM 96 C PHE A 6 -0.886 5.672 5.241 1.00 0.00 C ATOM 97 O PHE A 6 -0.435 4.539 5.081 1.00 0.00 O ATOM 98 CB PHE A 6 0.637 7.129 3.911 1.00 0.00 C ATOM 99 CG PHE A 6 1.622 5.962 3.824 1.00 0.00 C ATOM 100 CD1 PHE A 6 2.117 5.402 4.960 1.00 0.00 C ATOM 101 CD2 PHE A 6 2.003 5.484 2.608 1.00 0.00 C ATOM 102 CE1 PHE A 6 3.031 4.320 4.879 1.00 0.00 C ATOM 103 CE2 PHE A 6 2.917 4.400 2.527 1.00 0.00 C ATOM 104 CZ PHE A 6 3.412 3.840 3.664 1.00 0.00 C ATOM 0 H PHE A 6 -0.999 8.703 4.700 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.234 6.242 3.213 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.709 7.721 2.999 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.930 7.778 4.736 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.814 5.781 5.925 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.611 5.929 1.705 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.425 3.877 5.782 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.219 4.020 1.562 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.107 3.015 3.602 1.00 0.00 H new ATOM 114 N ARG A 7 -1.452 6.105 6.357 1.00 0.00 N ATOM 115 CA ARG A 7 -1.585 5.236 7.515 1.00 0.00 C ATOM 116 C ARG A 7 -2.577 4.109 7.221 1.00 0.00 C ATOM 117 O ARG A 7 -2.572 3.081 7.897 1.00 0.00 O ATOM 118 CB ARG A 7 -2.060 6.019 8.740 1.00 0.00 C ATOM 119 CG ARG A 7 -1.791 5.238 10.028 1.00 0.00 C ATOM 120 CD ARG A 7 -0.608 5.834 10.793 1.00 0.00 C ATOM 121 NE ARG A 7 -1.016 6.164 12.178 1.00 0.00 N ATOM 122 CZ ARG A 7 -0.259 6.875 13.040 1.00 0.00 C ATOM 123 NH1 ARG A 7 0.953 7.337 12.668 1.00 0.00 N ATOM 124 NH2 ARG A 7 -0.723 7.112 14.253 1.00 0.00 N ATOM 0 H ARG A 7 -1.824 7.046 6.485 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.603 4.814 7.728 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.550 6.982 8.781 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.126 6.227 8.652 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.680 5.251 10.658 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.586 4.195 9.789 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.220 5.126 10.808 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.251 6.731 10.287 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.926 5.833 12.500 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.304 7.150 11.729 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.518 7.873 13.326 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.640 6.759 14.526 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.164 7.648 14.917 1.00 0.00 H new ATOM 137 N GLY A 8 -3.405 4.340 6.212 1.00 0.00 N ATOM 138 CA GLY A 8 -4.401 3.357 5.822 1.00 0.00 C ATOM 139 C GLY A 8 -3.828 2.372 4.800 1.00 0.00 C ATOM 140 O GLY A 8 -4.099 1.174 4.868 1.00 0.00 O ATOM 0 H GLY A 8 -3.406 5.193 5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.746 2.814 6.702 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.269 3.862 5.399 1.00 0.00 H new ATOM 144 N ILE A 9 -3.047 2.913 3.877 1.00 0.00 N ATOM 145 CA ILE A 9 -2.433 2.097 2.844 1.00 0.00 C ATOM 146 C ILE A 9 -1.393 1.173 3.480 1.00 0.00 C ATOM 147 O ILE A 9 -0.869 0.275 2.821 1.00 0.00 O ATOM 148 CB ILE A 9 -1.870 2.980 1.728 1.00 0.00 C ATOM 149 CG1 ILE A 9 -2.362 2.511 0.357 1.00 0.00 C ATOM 150 CG2 ILE A 9 -0.343 3.044 1.797 1.00 0.00 C ATOM 151 CD1 ILE A 9 -2.106 1.015 0.164 1.00 0.00 C ATOM 0 H ILE A 9 -2.825 3.907 3.823 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.179 1.459 2.370 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.242 3.994 1.875 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.428 2.717 0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.856 3.074 -0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.031 3.678 0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.039 3.459 2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.068 2.040 1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.465 0.708 -0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.037 0.816 0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.633 0.453 0.935 1.00 0.00 H new ATOM 163 N VAL A 10 -1.125 1.424 4.753 1.00 0.00 N ATOM 164 CA VAL A 10 -0.158 0.624 5.486 1.00 0.00 C ATOM 165 C VAL A 10 -0.811 -0.690 5.917 1.00 0.00 C ATOM 166 O VAL A 10 -0.221 -1.759 5.765 1.00 0.00 O ATOM 167 CB VAL A 10 0.402 1.428 6.661 1.00 0.00 C ATOM 168 CG1 VAL A 10 1.009 0.503 7.718 1.00 0.00 C ATOM 169 CG2 VAL A 10 1.426 2.460 6.182 1.00 0.00 C ATOM 0 H VAL A 10 -1.560 2.170 5.296 1.00 0.00 H new ATOM 0 HA VAL A 10 0.690 0.371 4.849 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.425 1.967 7.122 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.400 1.100 8.542 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.242 -0.175 8.092 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.819 -0.076 7.273 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.808 3.017 7.037 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.250 1.950 5.683 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.950 3.148 5.484 1.00 0.00 H new ATOM 179 N HIS A 11 -2.019 -0.568 6.447 1.00 0.00 N ATOM 180 CA HIS A 11 -2.759 -1.733 6.902 1.00 0.00 C ATOM 181 C HIS A 11 -3.174 -2.580 5.697 1.00 0.00 C ATOM 182 O HIS A 11 -3.263 -3.803 5.795 1.00 0.00 O ATOM 183 CB HIS A 11 -3.946 -1.318 7.771 1.00 0.00 C ATOM 184 CG HIS A 11 -3.585 -0.375 8.895 1.00 0.00 C ATOM 185 ND1 HIS A 11 -2.602 -0.662 9.827 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.084 0.850 9.226 1.00 0.00 C ATOM 187 CE1 HIS A 11 -2.522 0.353 10.676 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.442 1.288 10.302 1.00 0.00 N ATOM 0 H HIS A 11 -2.504 0.320 6.572 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.120 -2.350 7.534 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.697 -0.843 7.139 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.404 -2.212 8.194 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.869 1.375 8.702 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.847 0.427 11.516 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.609 2.178 10.772 1.00 0.00 H new ATOM 196 N VAL A 12 -3.416 -1.896 4.589 1.00 0.00 N ATOM 197 CA VAL A 12 -3.819 -2.570 3.367 1.00 0.00 C ATOM 198 C VAL A 12 -2.635 -3.367 2.814 1.00 0.00 C ATOM 199 O VAL A 12 -2.676 -4.596 2.771 1.00 0.00 O ATOM 200 CB VAL A 12 -4.374 -1.553 2.367 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.131 -2.253 1.237 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.263 -0.524 3.067 1.00 0.00 C ATOM 0 H VAL A 12 -3.341 -0.882 4.512 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.622 -3.279 3.569 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.530 -1.022 1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.515 -1.508 0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.456 -2.928 0.711 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.962 -2.822 1.654 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.644 0.187 2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.099 -1.032 3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.681 0.008 3.819 1.00 0.00 H new ATOM 212 N GLY A 13 -1.610 -2.635 2.405 1.00 0.00 N ATOM 213 CA GLY A 13 -0.417 -3.258 1.857 1.00 0.00 C ATOM 214 C GLY A 13 0.038 -4.432 2.727 1.00 0.00 C ATOM 215 O GLY A 13 0.456 -5.467 2.211 1.00 0.00 O ATOM 0 H GLY A 13 -1.581 -1.616 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.618 -3.608 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.383 -2.521 1.787 1.00 0.00 H new ATOM 219 N LYS A 14 -0.059 -4.230 4.033 1.00 0.00 N ATOM 220 CA LYS A 14 0.338 -5.258 4.981 1.00 0.00 C ATOM 221 C LYS A 14 -0.629 -6.440 4.878 1.00 0.00 C ATOM 222 O LYS A 14 -0.220 -7.593 5.006 1.00 0.00 O ATOM 223 CB LYS A 14 0.446 -4.674 6.391 1.00 0.00 C ATOM 224 CG LYS A 14 1.816 -4.029 6.613 1.00 0.00 C ATOM 225 CD LYS A 14 1.766 -3.018 7.760 1.00 0.00 C ATOM 226 CE LYS A 14 3.159 -2.788 8.349 1.00 0.00 C ATOM 227 NZ LYS A 14 3.574 -3.949 9.169 1.00 0.00 N ATOM 0 H LYS A 14 -0.407 -3.370 4.457 1.00 0.00 H new ATOM 0 HA LYS A 14 1.332 -5.635 4.740 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.338 -3.932 6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.287 -5.461 7.128 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.553 -4.800 6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.140 -3.532 5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.359 -2.073 7.399 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.093 -3.378 8.538 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.878 -2.627 7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.157 -1.886 8.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.367 -3.674 9.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.774 -4.264 9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.873 -4.726 8.545 1.00 0.00 H new ATOM 240 N THR A 15 -1.891 -6.113 4.647 1.00 0.00 N ATOM 241 CA THR A 15 -2.919 -7.133 4.526 1.00 0.00 C ATOM 242 C THR A 15 -2.575 -8.104 3.394 1.00 0.00 C ATOM 243 O THR A 15 -2.432 -9.304 3.623 1.00 0.00 O ATOM 244 CB THR A 15 -4.263 -6.430 4.333 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.160 -7.161 5.165 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.827 -6.616 2.923 1.00 0.00 C ATOM 0 H THR A 15 -2.226 -5.155 4.540 1.00 0.00 H new ATOM 0 HA THR A 15 -2.980 -7.741 5.429 1.00 0.00 H new ATOM 0 HB THR A 15 -4.147 -5.366 4.539 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.057 -6.771 5.102 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.782 -6.096 2.842 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.128 -6.206 2.194 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.974 -7.678 2.727 1.00 0.00 H new ATOM 254 N ILE A 16 -2.452 -7.548 2.198 1.00 0.00 N ATOM 255 CA ILE A 16 -2.128 -8.350 1.029 1.00 0.00 C ATOM 256 C ILE A 16 -0.909 -9.222 1.338 1.00 0.00 C ATOM 257 O ILE A 16 -0.972 -10.445 1.224 1.00 0.00 O ATOM 258 CB ILE A 16 -1.949 -7.458 -0.200 1.00 0.00 C ATOM 259 CG1 ILE A 16 -3.069 -6.418 -0.290 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.843 -8.297 -1.475 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.593 -5.055 0.214 1.00 0.00 C ATOM 0 H ILE A 16 -2.571 -6.552 2.012 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.951 -9.023 0.788 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.011 -6.913 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.406 -6.330 -1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.925 -6.748 0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.716 -7.639 -2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.985 -8.965 -1.400 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.752 -8.886 -1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.408 -4.335 0.139 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.279 -5.141 1.254 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.752 -4.716 -0.392 1.00 0.00 H new ATOM 273 N HIS A 17 0.172 -8.559 1.722 1.00 0.00 N ATOM 274 CA HIS A 17 1.403 -9.258 2.047 1.00 0.00 C ATOM 275 C HIS A 17 1.133 -10.288 3.146 1.00 0.00 C ATOM 276 O HIS A 17 1.925 -11.207 3.349 1.00 0.00 O ATOM 277 CB HIS A 17 2.507 -8.268 2.422 1.00 0.00 C ATOM 278 CG HIS A 17 2.804 -7.244 1.352 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.326 -5.994 1.633 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.646 -7.300 -0.002 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.472 -5.335 0.493 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.049 -6.145 -0.519 1.00 0.00 N ATOM 0 H HIS A 17 0.221 -7.544 1.815 1.00 0.00 H new ATOM 0 HA HIS A 17 1.761 -9.798 1.170 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.220 -7.750 3.337 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.419 -8.823 2.642 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.259 -8.141 -0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.858 -4.332 0.384 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.043 -5.904 -1.510 1.00 0.00 H new ATOM 290 N ARG A 18 0.012 -10.100 3.827 1.00 0.00 N ATOM 291 CA ARG A 18 -0.373 -11.002 4.900 1.00 0.00 C ATOM 292 C ARG A 18 -1.070 -12.238 4.330 1.00 0.00 C ATOM 293 O ARG A 18 -1.060 -13.301 4.948 1.00 0.00 O ATOM 294 CB ARG A 18 -1.308 -10.309 5.892 1.00 0.00 C ATOM 295 CG ARG A 18 -0.727 -10.341 7.308 1.00 0.00 C ATOM 296 CD ARG A 18 -1.434 -9.330 8.214 1.00 0.00 C ATOM 297 NE ARG A 18 -1.022 -9.537 9.619 1.00 0.00 N ATOM 298 CZ ARG A 18 -1.465 -10.548 10.398 1.00 0.00 C ATOM 299 NH1 ARG A 18 -2.340 -11.454 9.912 1.00 0.00 N ATOM 300 NH2 ARG A 18 -1.031 -10.635 11.641 1.00 0.00 N ATOM 0 H ARG A 18 -0.642 -9.336 3.657 1.00 0.00 H new ATOM 0 HA ARG A 18 0.535 -11.302 5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.469 -9.276 5.584 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.281 -10.800 5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.830 -11.343 7.725 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.340 -10.119 7.272 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.190 -8.315 7.900 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.515 -9.441 8.123 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.362 -8.875 10.026 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.671 -11.378 8.950 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.670 -12.214 10.507 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.371 -9.945 12.000 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.355 -11.392 12.243 1.00 0.00 H new ATOM 313 N LEU A 19 -1.659 -12.058 3.156 1.00 0.00 N ATOM 314 CA LEU A 19 -2.360 -13.146 2.497 1.00 0.00 C ATOM 315 C LEU A 19 -1.642 -13.490 1.189 1.00 0.00 C ATOM 316 O LEU A 19 -2.116 -14.324 0.418 1.00 0.00 O ATOM 317 CB LEU A 19 -3.838 -12.798 2.313 1.00 0.00 C ATOM 318 CG LEU A 19 -4.818 -13.522 3.238 1.00 0.00 C ATOM 319 CD1 LEU A 19 -6.227 -12.938 3.112 1.00 0.00 C ATOM 320 CD2 LEU A 19 -4.798 -15.031 2.983 1.00 0.00 C ATOM 0 H LEU A 19 -1.665 -11.175 2.645 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.342 -14.042 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.959 -11.724 2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.116 -13.014 1.281 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.496 -13.364 4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.903 -13.471 3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.209 -11.882 3.381 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.574 -13.044 2.084 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.503 -15.523 3.653 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.081 -15.229 1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.795 -15.417 3.165 1.00 0.00 H new ATOM 332 N VAL A 20 -0.513 -12.831 0.980 1.00 0.00 N ATOM 333 CA VAL A 20 0.275 -13.057 -0.220 1.00 0.00 C ATOM 334 C VAL A 20 0.507 -14.559 -0.397 1.00 0.00 C ATOM 335 O VAL A 20 0.172 -15.123 -1.437 1.00 0.00 O ATOM 336 CB VAL A 20 1.577 -12.256 -0.150 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.341 -12.563 1.139 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.448 -12.518 -1.380 1.00 0.00 C ATOM 0 H VAL A 20 -0.124 -12.140 1.621 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.261 -12.704 -1.101 1.00 0.00 H new ATOM 0 HB VAL A 20 1.319 -11.197 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.262 -11.981 1.163 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.724 -12.302 1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.582 -13.625 1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.367 -11.937 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.693 -13.579 -1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.906 -12.225 -2.279 1.00 0.00 H new ATOM 348 N THR A 21 1.078 -15.164 0.634 1.00 0.00 N ATOM 349 CA THR A 21 1.358 -16.589 0.605 1.00 0.00 C ATOM 350 C THR A 21 0.081 -17.377 0.305 1.00 0.00 C ATOM 351 O THR A 21 0.134 -18.581 0.056 1.00 0.00 O ATOM 352 CB THR A 21 2.009 -16.970 1.937 1.00 0.00 C ATOM 353 OG1 THR A 21 2.926 -18.005 1.590 1.00 0.00 O ATOM 354 CG2 THR A 21 1.027 -17.648 2.895 1.00 0.00 C ATOM 0 H THR A 21 1.354 -14.693 1.495 1.00 0.00 H new ATOM 0 HA THR A 21 2.053 -16.840 -0.196 1.00 0.00 H new ATOM 0 HB THR A 21 2.420 -16.078 2.410 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.394 -18.311 2.395 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.539 -17.898 3.824 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.200 -16.971 3.107 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.642 -18.559 2.437 1.00 0.00 H new ATOM 362 N GLY A 22 -1.036 -16.667 0.337 1.00 0.00 N ATOM 363 CA GLY A 22 -2.324 -17.284 0.071 1.00 0.00 C ATOM 364 C GLY A 22 -2.366 -17.881 -1.337 1.00 0.00 C ATOM 365 O GLY A 22 -3.148 -18.790 -1.607 1.00 0.00 O ATOM 0 H GLY A 22 -1.076 -15.669 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.516 -18.065 0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.116 -16.543 0.179 1.00 0.00 H new TER 369 GLY A 22