USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 140:sc= 0.00257 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -121:sc= -0.622 (180deg=-2.34!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -19:sc= 0.495 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 161:sc= 0 (180deg=-0.392) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.460 -2.191 -13.699 1.00 1.00 N ATOM 2 CA MET A 1 -5.437 -1.926 -12.648 1.00 1.00 C ATOM 3 C MET A 1 -5.757 -0.595 -11.959 1.00 1.00 C ATOM 4 O MET A 1 -5.996 0.416 -12.619 1.00 1.00 O ATOM 5 CB MET A 1 -4.041 -1.872 -13.310 1.00 1.00 C ATOM 6 CG MET A 1 -2.921 -1.715 -12.256 1.00 1.00 C ATOM 7 SD MET A 1 -2.829 -3.200 -11.207 1.00 1.00 S ATOM 8 CE MET A 1 -1.627 -4.152 -12.174 1.00 1.00 C ATOM 0 H1 MET A 1 -5.998 -2.593 -14.540 1.00 1.00 H new ATOM 0 H2 MET A 1 -7.164 -2.865 -13.336 1.00 1.00 H new ATOM 0 H3 MET A 1 -6.933 -1.301 -13.956 1.00 1.00 H new ATOM 0 HA MET A 1 -5.446 -2.719 -11.900 1.00 1.00 H new ATOM 0 HB2 MET A 1 -3.875 -2.782 -13.886 1.00 1.00 H new ATOM 0 HB3 MET A 1 -4.002 -1.039 -14.012 1.00 1.00 H new ATOM 0 HG2 MET A 1 -1.965 -1.553 -12.753 1.00 1.00 H new ATOM 0 HG3 MET A 1 -3.113 -0.837 -11.639 1.00 1.00 H new ATOM 0 HE1 MET A 1 -1.440 -5.107 -11.683 1.00 1.00 H new ATOM 0 HE2 MET A 1 -2.023 -4.329 -13.174 1.00 1.00 H new ATOM 0 HE3 MET A 1 -0.694 -3.593 -12.247 1.00 1.00 H new ATOM 20 N LYS A 2 -5.744 -0.606 -10.620 1.00 1.00 N ATOM 21 CA LYS A 2 -6.016 0.595 -9.814 1.00 1.00 C ATOM 22 C LYS A 2 -5.219 0.525 -8.511 1.00 1.00 C ATOM 23 O LYS A 2 -5.019 -0.554 -7.955 1.00 1.00 O ATOM 24 CB LYS A 2 -7.526 0.681 -9.515 1.00 1.00 C ATOM 25 CG LYS A 2 -7.870 2.011 -8.813 1.00 1.00 C ATOM 26 CD LYS A 2 -9.395 2.108 -8.548 1.00 1.00 C ATOM 27 CE LYS A 2 -10.214 2.158 -9.874 1.00 1.00 C ATOM 28 NZ LYS A 2 -10.557 0.768 -10.294 1.00 1.00 N ATOM 0 H LYS A 2 -5.546 -1.440 -10.067 1.00 1.00 H new ATOM 0 HA LYS A 2 -5.714 1.486 -10.365 1.00 1.00 H new ATOM 0 HB2 LYS A 2 -8.091 0.598 -10.444 1.00 1.00 H new ATOM 0 HB3 LYS A 2 -7.825 -0.156 -8.884 1.00 1.00 H new ATOM 0 HG2 LYS A 2 -7.326 2.083 -7.871 1.00 1.00 H new ATOM 0 HG3 LYS A 2 -7.549 2.849 -9.431 1.00 1.00 H new ATOM 0 HD2 LYS A 2 -9.716 1.251 -7.955 1.00 1.00 H new ATOM 0 HD3 LYS A 2 -9.605 3.000 -7.958 1.00 1.00 H new ATOM 0 HE2 LYS A 2 -11.123 2.742 -9.732 1.00 1.00 H new ATOM 0 HE3 LYS A 2 -9.636 2.654 -10.654 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 -10.164 0.584 -11.239 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 -10.156 0.091 -9.614 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 -11.591 0.659 -10.322 1.00 1.00 H new ATOM 42 N PHE A 3 -4.764 1.684 -8.025 1.00 1.00 N ATOM 43 CA PHE A 3 -3.986 1.747 -6.785 1.00 1.00 C ATOM 44 C PHE A 3 -3.991 3.167 -6.217 1.00 1.00 C ATOM 45 O PHE A 3 -4.510 4.096 -6.836 1.00 1.00 O ATOM 46 CB PHE A 3 -2.540 1.302 -7.058 1.00 1.00 C ATOM 47 CG PHE A 3 -1.942 2.180 -8.157 1.00 1.00 C ATOM 48 CD1 PHE A 3 -1.340 3.412 -7.828 1.00 1.00 C ATOM 49 CD2 PHE A 3 -1.999 1.773 -9.503 1.00 1.00 C ATOM 50 CE1 PHE A 3 -0.802 4.221 -8.837 1.00 1.00 C ATOM 51 CE2 PHE A 3 -1.460 2.587 -10.506 1.00 1.00 C ATOM 52 CZ PHE A 3 -0.863 3.808 -10.174 1.00 1.00 C ATOM 0 H PHE A 3 -4.921 2.588 -8.470 1.00 1.00 H new ATOM 0 HA PHE A 3 -4.441 1.079 -6.054 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -1.945 1.382 -6.148 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -2.520 0.255 -7.361 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -1.294 3.732 -6.798 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -2.459 0.831 -9.762 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -0.340 5.164 -8.584 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -1.505 2.272 -11.538 1.00 1.00 H new ATOM 0 HZ PHE A 3 -0.448 4.434 -10.951 1.00 1.00 H new ATOM 62 N TYR A 4 -3.392 3.325 -5.033 1.00 1.00 N ATOM 63 CA TYR A 4 -3.301 4.633 -4.368 1.00 1.00 C ATOM 64 C TYR A 4 -2.018 4.704 -3.532 1.00 1.00 C ATOM 65 O TYR A 4 -1.428 3.678 -3.191 1.00 1.00 O ATOM 66 CB TYR A 4 -4.528 4.856 -3.455 1.00 1.00 C ATOM 67 CG TYR A 4 -4.556 3.795 -2.359 1.00 1.00 C ATOM 68 CD1 TYR A 4 -3.782 3.981 -1.203 1.00 1.00 C ATOM 69 CD2 TYR A 4 -5.330 2.632 -2.498 1.00 1.00 C ATOM 70 CE1 TYR A 4 -3.786 3.019 -0.196 1.00 1.00 C ATOM 71 CE2 TYR A 4 -5.331 1.667 -1.484 1.00 1.00 C ATOM 72 CZ TYR A 4 -4.558 1.861 -0.333 1.00 1.00 C ATOM 73 OH TYR A 4 -4.558 0.913 0.670 1.00 1.00 O ATOM 0 H TYR A 4 -2.961 2.562 -4.512 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.280 5.412 -5.130 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -4.486 5.850 -3.010 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.444 4.808 -4.044 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -3.182 4.872 -1.094 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -5.925 2.482 -3.387 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -3.191 3.168 0.693 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -5.928 0.773 -1.590 1.00 1.00 H new ATOM 0 HH TYR A 4 -5.147 0.171 0.419 1.00 1.00 H new ATOM 83 N THR A 5 -1.611 5.925 -3.190 1.00 1.00 N ATOM 84 CA THR A 5 -0.406 6.175 -2.368 1.00 1.00 C ATOM 85 C THR A 5 -0.734 7.225 -1.314 1.00 1.00 C ATOM 86 O THR A 5 0.075 7.552 -0.446 1.00 1.00 O ATOM 87 CB THR A 5 0.737 6.663 -3.270 1.00 1.00 C ATOM 88 OG1 THR A 5 1.855 7.026 -2.472 1.00 1.00 O ATOM 89 CG2 THR A 5 0.273 7.872 -4.097 1.00 1.00 C ATOM 0 H THR A 5 -2.100 6.775 -3.470 1.00 1.00 H new ATOM 0 HA THR A 5 -0.093 5.256 -1.873 1.00 1.00 H new ATOM 0 HB THR A 5 1.025 5.859 -3.948 1.00 1.00 H new ATOM 0 HG1 THR A 5 1.563 7.176 -1.549 1.00 1.00 H new ATOM 0 HG21 THR A 5 1.090 8.212 -4.734 1.00 1.00 H new ATOM 0 HG22 THR A 5 -0.576 7.584 -4.717 1.00 1.00 H new ATOM 0 HG23 THR A 5 -0.024 8.679 -3.427 1.00 1.00 H new ATOM 97 N ILE A 6 -1.943 7.740 -1.431 1.00 1.00 N ATOM 98 CA ILE A 6 -2.471 8.764 -0.538 1.00 1.00 C ATOM 99 C ILE A 6 -2.685 8.177 0.856 1.00 1.00 C ATOM 100 O ILE A 6 -3.054 8.871 1.802 1.00 1.00 O ATOM 101 CB ILE A 6 -3.804 9.249 -1.166 1.00 1.00 C ATOM 102 CG1 ILE A 6 -3.534 9.888 -2.596 1.00 1.00 C ATOM 103 CG2 ILE A 6 -4.520 10.267 -0.239 1.00 1.00 C ATOM 104 CD1 ILE A 6 -4.622 9.460 -3.598 1.00 1.00 C ATOM 0 H ILE A 6 -2.599 7.457 -2.159 1.00 1.00 H new ATOM 0 HA ILE A 6 -1.782 9.601 -0.425 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.461 8.387 -1.284 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.514 10.975 -2.516 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -2.555 9.577 -2.960 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -5.451 10.590 -0.704 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -4.737 9.796 0.720 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -3.875 11.131 -0.080 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -4.418 9.909 -4.570 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -4.623 8.374 -3.692 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -5.596 9.794 -3.242 1.00 1.00 H new ATOM 116 N LYS A 7 -2.438 6.880 0.958 1.00 1.00 N ATOM 117 CA LYS A 7 -2.597 6.138 2.215 1.00 1.00 C ATOM 118 C LYS A 7 -3.995 6.395 2.779 1.00 1.00 C ATOM 119 O LYS A 7 -4.217 6.419 3.990 1.00 1.00 O ATOM 120 CB LYS A 7 -1.501 6.594 3.191 1.00 1.00 C ATOM 121 CG LYS A 7 -0.085 6.184 2.643 1.00 1.00 C ATOM 122 CD LYS A 7 0.966 7.233 3.041 1.00 1.00 C ATOM 123 CE LYS A 7 2.360 6.796 2.578 1.00 1.00 C ATOM 124 NZ LYS A 7 3.355 7.829 2.982 1.00 1.00 N ATOM 0 H LYS A 7 -2.122 6.306 0.177 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.494 5.065 2.052 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -1.549 7.675 3.325 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -1.665 6.144 4.170 1.00 1.00 H new ATOM 0 HG2 LYS A 7 0.197 5.208 3.039 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -0.121 6.089 1.558 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.714 8.196 2.597 1.00 1.00 H new ATOM 0 HD3 LYS A 7 0.961 7.369 4.122 1.00 1.00 H new ATOM 0 HE2 LYS A 7 2.618 5.833 3.019 1.00 1.00 H new ATOM 0 HE3 LYS A 7 2.373 6.665 1.496 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 4.304 7.538 2.670 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 3.110 8.738 2.541 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 3.347 7.933 4.017 1.00 1.00 H new ATOM 138 N LEU A 8 -4.908 6.631 1.841 1.00 1.00 N ATOM 139 CA LEU A 8 -6.289 6.941 2.120 1.00 1.00 C ATOM 140 C LEU A 8 -6.994 5.787 2.865 1.00 1.00 C ATOM 141 O LEU A 8 -6.463 4.682 2.946 1.00 1.00 O ATOM 142 CB LEU A 8 -7.007 7.249 0.759 1.00 1.00 C ATOM 143 CG LEU A 8 -6.593 6.255 -0.371 1.00 1.00 C ATOM 144 CD1 LEU A 8 -6.913 4.789 0.014 1.00 1.00 C ATOM 145 CD2 LEU A 8 -7.326 6.624 -1.682 1.00 1.00 C ATOM 0 H LEU A 8 -4.693 6.609 0.844 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.338 7.810 2.776 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -8.087 7.203 0.902 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.770 8.267 0.449 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.515 6.336 -0.513 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.611 4.126 -0.797 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.370 4.524 0.921 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.984 4.684 0.189 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -7.035 5.929 -2.469 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -8.403 6.565 -1.526 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -7.057 7.638 -1.976 1.00 1.00 H new ATOM 157 N PRO A 9 -8.199 5.998 3.386 1.00 1.00 N ATOM 158 CA PRO A 9 -8.996 4.946 4.060 1.00 1.00 C ATOM 159 C PRO A 9 -10.136 4.509 3.125 1.00 1.00 C ATOM 160 O PRO A 9 -11.311 4.721 3.421 1.00 1.00 O ATOM 161 CB PRO A 9 -9.511 5.704 5.290 1.00 1.00 C ATOM 162 CG PRO A 9 -9.768 7.122 4.778 1.00 1.00 C ATOM 163 CD PRO A 9 -8.980 7.258 3.435 1.00 1.00 C ATOM 0 HA PRO A 9 -8.461 4.033 4.319 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -10.421 5.252 5.684 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -8.778 5.699 6.097 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -10.833 7.291 4.622 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -9.431 7.863 5.503 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -9.650 7.353 2.580 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -8.333 8.136 3.432 1.00 1.00 H new ATOM 171 N LYS A 10 -9.750 3.940 1.984 1.00 1.00 N ATOM 172 CA LYS A 10 -10.699 3.497 0.961 1.00 1.00 C ATOM 173 C LYS A 10 -11.575 4.668 0.476 1.00 1.00 C ATOM 174 O LYS A 10 -12.792 4.528 0.345 1.00 1.00 O ATOM 175 CB LYS A 10 -11.594 2.365 1.501 1.00 1.00 C ATOM 176 CG LYS A 10 -10.730 1.163 1.929 1.00 1.00 C ATOM 177 CD LYS A 10 -11.615 -0.028 2.382 1.00 1.00 C ATOM 178 CE LYS A 10 -12.347 0.271 3.711 1.00 1.00 C ATOM 179 NZ LYS A 10 -12.877 -1.008 4.264 1.00 1.00 N ATOM 0 H LYS A 10 -8.773 3.773 1.742 1.00 1.00 H new ATOM 0 HA LYS A 10 -10.123 3.120 0.116 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -12.176 2.725 2.350 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -12.305 2.057 0.735 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -10.095 0.853 1.099 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -10.068 1.458 2.743 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -12.347 -0.252 1.606 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -10.995 -0.917 2.501 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -11.664 0.736 4.422 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -13.161 0.976 3.543 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -13.372 -0.820 5.159 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -13.540 -1.432 3.584 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -12.089 -1.665 4.435 1.00 1.00 H new ATOM 193 N PHE A 11 -10.951 5.820 0.197 1.00 1.00 N ATOM 194 CA PHE A 11 -11.700 6.992 -0.286 1.00 1.00 C ATOM 195 C PHE A 11 -12.314 6.684 -1.646 1.00 1.00 C ATOM 196 O PHE A 11 -13.520 6.473 -1.770 1.00 1.00 O ATOM 197 CB PHE A 11 -10.764 8.225 -0.398 1.00 1.00 C ATOM 198 CG PHE A 11 -11.572 9.503 -0.659 1.00 1.00 C ATOM 199 CD1 PHE A 11 -12.061 9.783 -1.954 1.00 1.00 C ATOM 200 CD2 PHE A 11 -11.840 10.404 0.391 1.00 1.00 C ATOM 201 CE1 PHE A 11 -12.808 10.944 -2.185 1.00 1.00 C ATOM 202 CE2 PHE A 11 -12.589 11.562 0.150 1.00 1.00 C ATOM 203 CZ PHE A 11 -13.071 11.832 -1.137 1.00 1.00 C ATOM 0 H PHE A 11 -9.946 5.967 0.295 1.00 1.00 H new ATOM 0 HA PHE A 11 -12.493 7.220 0.426 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -10.189 8.335 0.521 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -10.048 8.071 -1.205 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -11.858 9.101 -2.767 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -11.467 10.201 1.384 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -13.183 11.155 -3.176 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -12.795 12.248 0.958 1.00 1.00 H new ATOM 0 HZ PHE A 11 -13.647 12.727 -1.320 1.00 1.00 H new ATOM 213 N LEU A 12 -11.459 6.656 -2.661 1.00 1.00 N ATOM 214 CA LEU A 12 -11.886 6.376 -4.021 1.00 1.00 C ATOM 215 C LEU A 12 -12.430 4.956 -4.091 1.00 1.00 C ATOM 216 O LEU A 12 -13.344 4.666 -4.836 1.00 1.00 O ATOM 217 CB LEU A 12 -10.672 6.502 -4.978 1.00 1.00 C ATOM 218 CG LEU A 12 -10.153 7.967 -5.092 1.00 1.00 C ATOM 219 CD1 LEU A 12 -8.789 7.963 -5.820 1.00 1.00 C ATOM 220 CD2 LEU A 12 -11.146 8.863 -5.889 1.00 1.00 C ATOM 0 H LEU A 12 -10.458 6.826 -2.563 1.00 1.00 H new ATOM 0 HA LEU A 12 -12.660 7.085 -4.315 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.865 5.861 -4.623 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -10.954 6.142 -5.967 1.00 1.00 H new ATOM 0 HG LEU A 12 -10.055 8.373 -4.085 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.418 8.985 -5.904 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.076 7.364 -5.254 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.910 7.538 -6.816 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -10.753 9.878 -5.949 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -11.271 8.462 -6.895 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -12.111 8.877 -5.382 1.00 1.00 H new ATOM 232 N GLY A 13 -11.840 4.068 -3.313 1.00 1.00 N ATOM 233 CA GLY A 13 -12.237 2.660 -3.325 1.00 1.00 C ATOM 234 C GLY A 13 -13.750 2.470 -3.222 1.00 1.00 C ATOM 235 O GLY A 13 -14.334 1.737 -4.012 1.00 1.00 O ATOM 0 H GLY A 13 -11.085 4.289 -2.664 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -11.879 2.194 -4.243 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -11.753 2.144 -2.496 1.00 1.00 H new ATOM 239 N GLY A 14 -14.385 3.118 -2.249 1.00 1.00 N ATOM 240 CA GLY A 14 -15.839 2.991 -2.076 1.00 1.00 C ATOM 241 C GLY A 14 -16.614 3.918 -3.018 1.00 1.00 C ATOM 242 O GLY A 14 -17.647 3.541 -3.569 1.00 1.00 O ATOM 0 H GLY A 14 -13.928 3.730 -1.573 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -16.137 1.958 -2.258 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -16.102 3.221 -1.044 1.00 1.00 H new ATOM 246 N ILE A 15 -16.118 5.144 -3.150 1.00 1.00 N ATOM 247 CA ILE A 15 -16.756 6.180 -3.974 1.00 1.00 C ATOM 248 C ILE A 15 -16.615 5.917 -5.470 1.00 1.00 C ATOM 249 O ILE A 15 -17.586 6.010 -6.212 1.00 1.00 O ATOM 250 CB ILE A 15 -16.094 7.535 -3.598 1.00 1.00 C ATOM 251 CG1 ILE A 15 -16.442 7.887 -2.117 1.00 1.00 C ATOM 252 CG2 ILE A 15 -16.566 8.682 -4.541 1.00 1.00 C ATOM 253 CD1 ILE A 15 -15.539 9.023 -1.622 1.00 1.00 C ATOM 0 H ILE A 15 -15.262 5.454 -2.691 1.00 1.00 H new ATOM 0 HA ILE A 15 -17.827 6.186 -3.774 1.00 1.00 H new ATOM 0 HB ILE A 15 -15.015 7.433 -3.713 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -17.488 8.184 -2.041 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -16.313 7.008 -1.486 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -16.083 9.615 -4.249 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -16.298 8.441 -5.570 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -17.648 8.794 -4.465 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -15.789 9.262 -0.588 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -14.496 8.711 -1.681 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -15.689 9.905 -2.245 1.00 1.00 H new ATOM 265 N VAL A 16 -15.402 5.640 -5.928 1.00 1.00 N ATOM 266 CA VAL A 16 -15.177 5.442 -7.363 1.00 1.00 C ATOM 267 C VAL A 16 -16.098 4.348 -7.921 1.00 1.00 C ATOM 268 O VAL A 16 -16.542 4.435 -9.054 1.00 1.00 O ATOM 269 CB VAL A 16 -13.671 5.138 -7.631 1.00 1.00 C ATOM 270 CG1 VAL A 16 -13.340 3.622 -7.443 1.00 1.00 C ATOM 271 CG2 VAL A 16 -13.281 5.595 -9.057 1.00 1.00 C ATOM 0 H VAL A 16 -14.570 5.548 -5.345 1.00 1.00 H new ATOM 0 HA VAL A 16 -15.430 6.362 -7.891 1.00 1.00 H new ATOM 0 HB VAL A 16 -13.087 5.696 -6.899 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -12.281 3.454 -7.639 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -13.572 3.323 -6.421 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -13.936 3.031 -8.138 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -12.227 5.378 -9.233 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -13.889 5.062 -9.789 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -13.452 6.667 -9.155 1.00 1.00 H new ATOM 281 N ARG A 17 -16.424 3.342 -7.107 1.00 1.00 N ATOM 282 CA ARG A 17 -17.341 2.290 -7.552 1.00 1.00 C ATOM 283 C ARG A 17 -18.711 2.913 -7.775 1.00 1.00 C ATOM 284 O ARG A 17 -19.446 2.528 -8.685 1.00 1.00 O ATOM 285 CB ARG A 17 -17.434 1.167 -6.503 1.00 1.00 C ATOM 286 CG ARG A 17 -16.102 0.401 -6.426 1.00 1.00 C ATOM 287 CD ARG A 17 -16.209 -0.748 -5.412 1.00 1.00 C ATOM 288 NE ARG A 17 -16.431 -0.240 -4.057 1.00 1.00 N ATOM 289 CZ ARG A 17 -16.532 -1.071 -3.012 1.00 1.00 C ATOM 290 NH1 ARG A 17 -16.385 -2.361 -3.176 1.00 1.00 N ATOM 291 NH2 ARG A 17 -16.784 -0.602 -1.820 1.00 1.00 N ATOM 0 H ARG A 17 -16.075 3.233 -6.155 1.00 1.00 H new ATOM 0 HA ARG A 17 -16.971 1.850 -8.478 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -17.676 1.589 -5.528 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -18.241 0.482 -6.763 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -15.844 0.006 -7.409 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -15.300 1.079 -6.135 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -17.028 -1.410 -5.694 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -15.296 -1.343 -5.435 1.00 1.00 H new ATOM 0 HE ARG A 17 -16.510 0.766 -3.906 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -16.192 -2.738 -4.104 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -16.463 -2.989 -2.376 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -16.905 0.401 -1.682 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -16.860 -1.239 -1.027 1.00 1.00 H new ATOM 305 N ALA A 18 -19.041 3.893 -6.932 1.00 1.00 N ATOM 306 CA ALA A 18 -20.324 4.589 -7.046 1.00 1.00 C ATOM 307 C ALA A 18 -20.387 5.315 -8.388 1.00 1.00 C ATOM 308 O ALA A 18 -21.427 5.349 -9.046 1.00 1.00 O ATOM 309 CB ALA A 18 -20.502 5.597 -5.888 1.00 1.00 C ATOM 0 H ALA A 18 -18.446 4.220 -6.171 1.00 1.00 H new ATOM 0 HA ALA A 18 -21.131 3.858 -6.988 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -21.462 6.104 -5.991 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -20.472 5.067 -4.936 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -19.698 6.332 -5.919 1.00 1.00 H new ATOM 315 N MET A 19 -19.253 5.891 -8.786 1.00 1.00 N ATOM 316 CA MET A 19 -19.174 6.613 -10.058 1.00 1.00 C ATOM 317 C MET A 19 -19.487 5.662 -11.212 1.00 1.00 C ATOM 318 O MET A 19 -20.265 5.977 -12.111 1.00 1.00 O ATOM 319 CB MET A 19 -17.753 7.173 -10.256 1.00 1.00 C ATOM 320 CG MET A 19 -17.348 8.069 -9.075 1.00 1.00 C ATOM 321 SD MET A 19 -18.317 9.597 -9.074 1.00 1.00 S ATOM 322 CE MET A 19 -17.638 10.289 -7.539 1.00 1.00 C ATOM 0 H MET A 19 -18.384 5.873 -8.253 1.00 1.00 H new ATOM 0 HA MET A 19 -19.895 7.430 -10.041 1.00 1.00 H new ATOM 0 HB2 MET A 19 -17.044 6.351 -10.354 1.00 1.00 H new ATOM 0 HB3 MET A 19 -17.709 7.744 -11.183 1.00 1.00 H new ATOM 0 HG2 MET A 19 -17.500 7.535 -8.137 1.00 1.00 H new ATOM 0 HG3 MET A 19 -16.286 8.306 -9.138 1.00 1.00 H new ATOM 0 HE1 MET A 19 -17.830 11.361 -7.507 1.00 1.00 H new ATOM 0 HE2 MET A 19 -18.112 9.810 -6.683 1.00 1.00 H new ATOM 0 HE3 MET A 19 -16.563 10.112 -7.504 1.00 1.00 H new ATOM 332 N LEU A 20 -18.858 4.495 -11.152 1.00 1.00 N ATOM 333 CA LEU A 20 -19.035 3.459 -12.160 1.00 1.00 C ATOM 334 C LEU A 20 -20.467 2.934 -12.134 1.00 1.00 C ATOM 335 O LEU A 20 -21.075 2.721 -13.178 1.00 1.00 O ATOM 336 CB LEU A 20 -18.041 2.318 -11.874 1.00 1.00 C ATOM 337 CG LEU A 20 -16.569 2.805 -12.020 1.00 1.00 C ATOM 338 CD1 LEU A 20 -15.623 1.640 -11.673 1.00 1.00 C ATOM 339 CD2 LEU A 20 -16.266 3.325 -13.461 1.00 1.00 C ATOM 0 H LEU A 20 -18.212 4.241 -10.405 1.00 1.00 H new ATOM 0 HA LEU A 20 -18.845 3.873 -13.150 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -18.202 1.936 -10.866 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -18.224 1.492 -12.561 1.00 1.00 H new ATOM 0 HG LEU A 20 -16.414 3.639 -11.336 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -14.589 1.969 -11.772 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -15.805 1.317 -10.648 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -15.805 0.808 -12.353 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -15.229 3.655 -13.518 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -16.432 2.523 -14.180 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -16.926 4.161 -13.692 1.00 1.00 H new ATOM 351 N GLY A 21 -21.003 2.737 -10.937 1.00 1.00 N ATOM 352 CA GLY A 21 -22.373 2.243 -10.793 1.00 1.00 C ATOM 353 C GLY A 21 -23.356 3.191 -11.479 1.00 1.00 C ATOM 354 O GLY A 21 -24.416 2.778 -11.951 1.00 1.00 O ATOM 0 H GLY A 21 -20.518 2.909 -10.056 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -22.455 1.247 -11.228 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -22.624 2.151 -9.736 1.00 1.00 H new ATOM 358 N SER A 22 -22.972 4.465 -11.546 1.00 1.00 N ATOM 359 CA SER A 22 -23.793 5.491 -12.198 1.00 1.00 C ATOM 360 C SER A 22 -23.727 5.302 -13.711 1.00 1.00 C ATOM 361 O SER A 22 -24.690 5.542 -14.439 1.00 1.00 O ATOM 362 CB SER A 22 -23.281 6.893 -11.810 1.00 1.00 C ATOM 363 OG SER A 22 -24.320 7.840 -12.019 1.00 1.00 O ATOM 0 H SER A 22 -22.096 4.814 -11.157 1.00 1.00 H new ATOM 0 HA SER A 22 -24.828 5.396 -11.871 1.00 1.00 H new ATOM 0 HB2 SER A 22 -22.967 6.903 -10.766 1.00 1.00 H new ATOM 0 HB3 SER A 22 -22.408 7.154 -12.408 1.00 1.00 H new ATOM 0 HG SER A 22 -24.002 8.734 -11.773 1.00 1.00 H new ATOM 369 N PHE A 23 -22.548 4.892 -14.157 1.00 1.00 N ATOM 370 CA PHE A 23 -22.267 4.677 -15.565 1.00 1.00 C ATOM 371 C PHE A 23 -23.182 3.593 -16.148 1.00 1.00 C ATOM 372 O PHE A 23 -23.651 3.704 -17.281 1.00 1.00 O ATOM 373 CB PHE A 23 -20.771 4.283 -15.714 1.00 1.00 C ATOM 374 CG PHE A 23 -20.251 4.646 -17.103 1.00 1.00 C ATOM 375 CD1 PHE A 23 -19.840 5.962 -17.358 1.00 1.00 C ATOM 376 CD2 PHE A 23 -20.185 3.685 -18.122 1.00 1.00 C ATOM 377 CE1 PHE A 23 -19.359 6.314 -18.624 1.00 1.00 C ATOM 378 CE2 PHE A 23 -19.703 4.038 -19.388 1.00 1.00 C ATOM 379 CZ PHE A 23 -19.289 5.352 -19.641 1.00 1.00 C ATOM 0 H PHE A 23 -21.755 4.698 -13.545 1.00 1.00 H new ATOM 0 HA PHE A 23 -22.462 5.593 -16.122 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -20.179 4.793 -14.954 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -20.653 3.213 -15.545 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -19.895 6.705 -16.576 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -20.506 2.672 -17.930 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -19.041 7.328 -18.818 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -19.650 3.296 -20.171 1.00 1.00 H new ATOM 0 HZ PHE A 23 -18.917 5.623 -20.618 1.00 1.00 H new ATOM 389 N ARG A 24 -23.410 2.533 -15.370 1.00 1.00 N ATOM 390 CA ARG A 24 -24.246 1.412 -15.819 1.00 1.00 C ATOM 391 C ARG A 24 -25.621 1.914 -16.281 1.00 1.00 C ATOM 392 O ARG A 24 -26.168 1.427 -17.270 1.00 1.00 O ATOM 393 CB ARG A 24 -24.433 0.395 -14.670 1.00 1.00 C ATOM 394 CG ARG A 24 -23.077 -0.047 -14.072 1.00 1.00 C ATOM 395 CD ARG A 24 -22.227 -0.834 -15.093 1.00 1.00 C ATOM 396 NE ARG A 24 -23.014 -1.913 -15.693 1.00 1.00 N ATOM 397 CZ ARG A 24 -22.503 -2.719 -16.628 1.00 1.00 C ATOM 398 NH1 ARG A 24 -21.284 -2.540 -17.064 1.00 1.00 N ATOM 399 NH2 ARG A 24 -23.230 -3.686 -17.117 1.00 1.00 N ATOM 0 H ARG A 24 -23.030 2.425 -14.429 1.00 1.00 H new ATOM 0 HA ARG A 24 -23.745 0.928 -16.657 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -25.049 0.839 -13.888 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -24.969 -0.478 -15.041 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -22.524 0.831 -13.739 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -23.253 -0.666 -13.192 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -21.869 -0.161 -15.872 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -21.347 -1.248 -14.600 1.00 1.00 H new ATOM 0 HE ARG A 24 -23.978 -2.053 -15.389 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -20.715 -1.780 -16.690 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -20.902 -3.160 -17.778 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -24.185 -3.824 -16.785 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -22.844 -4.304 -17.831 1.00 1.00 H new ATOM 413 N LYS A 25 -26.161 2.900 -15.566 1.00 1.00 N ATOM 414 CA LYS A 25 -27.462 3.474 -15.916 1.00 1.00 C ATOM 415 C LYS A 25 -27.386 4.126 -17.300 1.00 1.00 C ATOM 416 O LYS A 25 -26.413 4.810 -17.616 1.00 1.00 O ATOM 417 CB LYS A 25 -27.854 4.516 -14.852 1.00 1.00 C ATOM 418 CG LYS A 25 -29.294 5.015 -15.079 1.00 1.00 C ATOM 419 CD LYS A 25 -29.677 6.003 -13.968 1.00 1.00 C ATOM 420 CE LYS A 25 -31.112 6.495 -14.174 1.00 1.00 C ATOM 421 NZ LYS A 25 -31.474 7.430 -13.071 1.00 1.00 N ATOM 0 H LYS A 25 -25.722 3.317 -14.745 1.00 1.00 H new ATOM 0 HA LYS A 25 -28.217 2.689 -15.945 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -27.769 4.077 -13.858 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -27.163 5.358 -14.889 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -29.373 5.498 -16.053 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -29.985 4.172 -15.084 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -29.586 5.521 -12.995 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -28.990 6.849 -13.970 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -31.202 6.998 -15.137 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -31.800 5.650 -14.190 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -32.449 7.767 -13.207 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -31.403 6.935 -12.159 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -30.823 8.241 -13.076 1.00 1.00 H new ATOM 435 N ASP A 26 -28.411 3.905 -18.124 1.00 1.00 N ATOM 436 CA ASP A 26 -28.441 4.470 -19.472 1.00 1.00 C ATOM 437 C ASP A 26 -28.352 5.998 -19.430 1.00 1.00 C ATOM 438 O ASP A 26 -27.903 6.570 -20.410 1.00 1.00 O ATOM 439 CB ASP A 26 -29.734 4.040 -20.183 1.00 1.00 C ATOM 440 CG ASP A 26 -29.734 4.507 -21.639 1.00 1.00 C ATOM 441 OD1 ASP A 26 -28.717 4.346 -22.293 1.00 1.00 O ATOM 442 OD2 ASP A 26 -30.753 5.019 -22.076 1.00 1.00 O ATOM 0 H ASP A 26 -29.227 3.342 -17.883 1.00 1.00 H new ATOM 0 HA ASP A 26 -27.578 4.095 -20.023 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -29.832 2.955 -20.144 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -30.596 4.457 -19.663 1.00 1.00 H new TER 447 ASP A 26