USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 233 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 VAL N :NH3+ -162:sc= -0.154 (180deg=-0.836) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.068) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 73:sc= 0.0712 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.566 K(o=-0.57,f=-3.9!) USER MOD Single : A 25 GLN : amide:sc= -2.41 X(o=-2.4,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.826 -1.159 -0.118 1.00 0.00 N ATOM 2 CA VAL A 1 2.332 -0.656 -1.389 1.00 0.00 C ATOM 3 C VAL A 1 2.207 -1.708 -2.485 1.00 0.00 C ATOM 4 O VAL A 1 2.094 -1.379 -3.666 1.00 0.00 O ATOM 5 CB VAL A 1 3.806 -0.223 -1.275 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.283 0.397 -2.579 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.988 0.745 -0.116 1.00 0.00 C ATOM 0 H1 VAL A 1 1.636 -0.360 0.521 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.946 -1.689 -0.280 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.534 -1.787 0.314 1.00 0.00 H new ATOM 0 HA VAL A 1 1.725 0.211 -1.650 1.00 0.00 H new ATOM 0 HB VAL A 1 4.413 -1.107 -1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.326 0.697 -2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.190 -0.332 -3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.675 1.272 -2.810 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.035 1.041 -0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.371 1.629 -0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.688 0.260 0.813 1.00 0.00 H new ATOM 17 N SER A 2 2.226 -2.976 -2.086 1.00 0.00 N ATOM 18 CA SER A 2 2.118 -4.078 -3.035 1.00 0.00 C ATOM 19 C SER A 2 0.664 -4.309 -3.436 1.00 0.00 C ATOM 20 O SER A 2 0.382 -4.921 -4.466 1.00 0.00 O ATOM 21 CB SER A 2 2.702 -5.357 -2.433 1.00 0.00 C ATOM 22 OG SER A 2 4.063 -5.180 -2.081 1.00 0.00 O ATOM 0 H SER A 2 2.315 -3.266 -1.112 1.00 0.00 H new ATOM 0 HA SER A 2 2.685 -3.813 -3.927 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.129 -5.642 -1.551 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.612 -6.174 -3.149 1.00 0.00 H new ATOM 0 HG SER A 2 4.412 -6.011 -1.697 1.00 0.00 H new ATOM 28 N VAL A 3 -0.255 -3.814 -2.614 1.00 0.00 N ATOM 29 CA VAL A 3 -1.681 -3.964 -2.882 1.00 0.00 C ATOM 30 C VAL A 3 -2.168 -2.911 -3.871 1.00 0.00 C ATOM 31 O VAL A 3 -3.212 -3.075 -4.504 1.00 0.00 O ATOM 32 CB VAL A 3 -2.509 -3.859 -1.588 1.00 0.00 C ATOM 33 CG1 VAL A 3 -2.261 -5.065 -0.695 1.00 0.00 C ATOM 34 CG2 VAL A 3 -2.186 -2.566 -0.853 1.00 0.00 C ATOM 0 H VAL A 3 -0.038 -3.306 -1.757 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.820 -4.955 -3.314 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.566 -3.846 -1.854 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.855 -4.973 0.214 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.546 -5.974 -1.224 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.204 -5.114 -0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.780 -2.508 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.126 -2.547 -0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.420 -1.715 -1.493 1.00 0.00 H new ATOM 44 N ASP A 4 -1.406 -1.831 -4.000 1.00 0.00 N ATOM 45 CA ASP A 4 -1.759 -0.751 -4.915 1.00 0.00 C ATOM 46 C ASP A 4 -1.787 -1.248 -6.357 1.00 0.00 C ATOM 47 O ASP A 4 -2.770 -1.079 -7.079 1.00 0.00 O ATOM 48 CB ASP A 4 -0.767 0.405 -4.779 1.00 0.00 C ATOM 49 CG ASP A 4 -0.634 1.207 -6.059 1.00 0.00 C ATOM 50 OD1 ASP A 4 -1.669 1.686 -6.568 1.00 0.00 O ATOM 51 OD2 ASP A 4 0.504 1.355 -6.552 1.00 0.00 O ATOM 0 H ASP A 4 -0.540 -1.680 -3.483 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.756 -0.396 -4.653 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.089 1.064 -3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.209 0.011 -4.497 1.00 0.00 H new ATOM 56 N PRO A 5 -0.682 -1.874 -6.789 1.00 0.00 N ATOM 57 CA PRO A 5 -0.555 -2.408 -8.149 1.00 0.00 C ATOM 58 C PRO A 5 -1.453 -3.618 -8.383 1.00 0.00 C ATOM 59 O PRO A 5 -1.557 -4.118 -9.503 1.00 0.00 O ATOM 60 CB PRO A 5 0.919 -2.810 -8.236 1.00 0.00 C ATOM 61 CG PRO A 5 1.325 -3.068 -6.826 1.00 0.00 C ATOM 62 CD PRO A 5 0.527 -2.111 -5.983 1.00 0.00 C ATOM 0 HA PRO A 5 -0.857 -1.681 -8.902 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.051 -3.697 -8.855 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.520 -2.018 -8.682 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.120 -4.101 -6.544 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.395 -2.907 -6.692 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.284 -2.539 -5.010 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.074 -1.187 -5.797 1.00 0.00 H new ATOM 70 N PHE A 6 -2.099 -4.085 -7.319 1.00 0.00 N ATOM 71 CA PHE A 6 -2.987 -5.237 -7.409 1.00 0.00 C ATOM 72 C PHE A 6 -4.445 -4.814 -7.258 1.00 0.00 C ATOM 73 O PHE A 6 -5.359 -5.622 -7.426 1.00 0.00 O ATOM 74 CB PHE A 6 -2.630 -6.268 -6.336 1.00 0.00 C ATOM 75 CG PHE A 6 -1.745 -7.373 -6.837 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.288 -8.482 -7.467 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.370 -7.304 -6.679 1.00 0.00 C ATOM 78 CE1 PHE A 6 -1.476 -9.501 -7.928 1.00 0.00 C ATOM 79 CE2 PHE A 6 0.447 -8.319 -7.139 1.00 0.00 C ATOM 80 CZ PHE A 6 -0.107 -9.419 -7.765 1.00 0.00 C ATOM 0 H PHE A 6 -2.024 -3.683 -6.385 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.858 -5.687 -8.393 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.133 -5.762 -5.509 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.548 -6.701 -5.939 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.358 -8.551 -7.599 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.068 -6.446 -6.190 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.912 -10.361 -8.415 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.517 -8.253 -7.009 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.529 -10.213 -8.126 1.00 0.00 H new ATOM 90 N TYR A 7 -4.655 -3.541 -6.940 1.00 0.00 N ATOM 91 CA TYR A 7 -6.001 -3.009 -6.764 1.00 0.00 C ATOM 92 C TYR A 7 -6.826 -3.181 -8.035 1.00 0.00 C ATOM 93 O TYR A 7 -7.902 -3.778 -8.014 1.00 0.00 O ATOM 94 CB TYR A 7 -5.941 -1.531 -6.377 1.00 0.00 C ATOM 95 CG TYR A 7 -6.150 -1.282 -4.900 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.133 -1.964 -4.193 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.363 -0.367 -4.211 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.328 -1.739 -2.844 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.550 -0.137 -2.862 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.534 -0.825 -2.183 1.00 0.00 C ATOM 101 OH TYR A 7 -6.724 -0.600 -0.839 1.00 0.00 O ATOM 0 H TYR A 7 -3.910 -2.859 -6.799 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.483 -3.568 -5.962 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.973 -1.126 -6.672 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.699 -0.986 -6.939 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.755 -2.682 -4.707 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.592 0.174 -4.740 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.098 -2.276 -2.310 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.929 0.577 -2.342 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.083 0.071 -0.526 1.00 0.00 H new ATOM 111 N GLU A 8 -6.312 -2.653 -9.142 1.00 0.00 N ATOM 112 CA GLU A 8 -7.001 -2.747 -10.424 1.00 0.00 C ATOM 113 C GLU A 8 -7.217 -4.205 -10.820 1.00 0.00 C ATOM 114 O GLU A 8 -8.081 -4.515 -11.639 1.00 0.00 O ATOM 115 CB GLU A 8 -6.203 -2.024 -11.511 1.00 0.00 C ATOM 116 CG GLU A 8 -4.926 -2.745 -11.909 1.00 0.00 C ATOM 117 CD GLU A 8 -3.824 -1.791 -12.328 1.00 0.00 C ATOM 118 OE1 GLU A 8 -4.147 -0.684 -12.808 1.00 0.00 O ATOM 119 OE2 GLU A 8 -2.638 -2.151 -12.174 1.00 0.00 O ATOM 0 H GLU A 8 -5.422 -2.156 -9.177 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.975 -2.269 -10.320 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.832 -1.904 -12.393 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.951 -1.023 -11.160 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.579 -3.350 -11.072 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.140 -3.430 -12.730 1.00 0.00 H new ATOM 126 N MET A 9 -6.424 -5.095 -10.232 1.00 0.00 N ATOM 127 CA MET A 9 -6.528 -6.520 -10.523 1.00 0.00 C ATOM 128 C MET A 9 -7.664 -7.155 -9.728 1.00 0.00 C ATOM 129 O MET A 9 -8.627 -7.667 -10.302 1.00 0.00 O ATOM 130 CB MET A 9 -5.209 -7.226 -10.202 1.00 0.00 C ATOM 131 CG MET A 9 -3.979 -6.427 -10.602 1.00 0.00 C ATOM 132 SD MET A 9 -3.885 -6.141 -12.380 1.00 0.00 S ATOM 133 CE MET A 9 -2.148 -5.746 -12.568 1.00 0.00 C ATOM 0 H MET A 9 -5.703 -4.855 -9.552 1.00 0.00 H new ATOM 0 HA MET A 9 -6.743 -6.634 -11.586 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.167 -7.431 -9.132 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.188 -8.189 -10.712 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.989 -5.468 -10.084 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.084 -6.957 -10.275 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.932 -5.543 -13.617 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.908 -4.866 -11.972 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.545 -6.588 -12.230 1.00 0.00 H new ATOM 143 N LEU A 10 -7.547 -7.120 -8.405 1.00 0.00 N ATOM 144 CA LEU A 10 -8.565 -7.693 -7.531 1.00 0.00 C ATOM 145 C LEU A 10 -9.903 -6.985 -7.717 1.00 0.00 C ATOM 146 O LEU A 10 -10.949 -7.627 -7.805 1.00 0.00 O ATOM 147 CB LEU A 10 -8.123 -7.598 -6.070 1.00 0.00 C ATOM 148 CG LEU A 10 -6.708 -8.091 -5.763 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.091 -7.275 -4.638 1.00 0.00 C ATOM 150 CD2 LEU A 10 -6.726 -9.570 -5.404 1.00 0.00 C ATOM 0 H LEU A 10 -6.757 -6.701 -7.914 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.690 -8.742 -7.798 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.200 -6.557 -5.755 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.825 -8.168 -5.461 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.096 -7.961 -6.656 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.085 -7.640 -4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.044 -6.227 -4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.702 -7.373 -3.740 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.711 -9.904 -5.189 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.353 -9.724 -4.526 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.127 -10.143 -6.240 1.00 0.00 H new ATOM 162 N ALA A 11 -9.861 -5.658 -7.777 1.00 0.00 N ATOM 163 CA ALA A 11 -11.069 -4.863 -7.956 1.00 0.00 C ATOM 164 C ALA A 11 -11.751 -5.190 -9.281 1.00 0.00 C ATOM 165 O ALA A 11 -12.835 -5.772 -9.304 1.00 0.00 O ATOM 166 CB ALA A 11 -10.740 -3.379 -7.883 1.00 0.00 C ATOM 0 H ALA A 11 -9.003 -5.111 -7.704 1.00 0.00 H new ATOM 0 HA ALA A 11 -11.760 -5.112 -7.150 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.652 -2.797 -8.018 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.305 -3.150 -6.910 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.028 -3.125 -8.668 1.00 0.00 H new ATOM 172 N ALA A 12 -11.107 -4.813 -10.381 1.00 0.00 N ATOM 173 CA ALA A 12 -11.651 -5.069 -11.709 1.00 0.00 C ATOM 174 C ALA A 12 -11.841 -6.563 -11.946 1.00 0.00 C ATOM 175 O ALA A 12 -10.943 -7.362 -11.682 1.00 0.00 O ATOM 176 CB ALA A 12 -10.742 -4.474 -12.775 1.00 0.00 C ATOM 0 H ALA A 12 -10.209 -4.330 -10.379 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.629 -4.591 -11.773 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.160 -4.673 -13.762 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.661 -3.397 -12.625 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.753 -4.925 -12.703 1.00 0.00 H new ATOM 182 N ARG A 13 -13.015 -6.934 -12.446 1.00 0.00 N ATOM 183 CA ARG A 13 -13.323 -8.333 -12.717 1.00 0.00 C ATOM 184 C ARG A 13 -12.707 -8.778 -14.041 1.00 0.00 C ATOM 185 O ARG A 13 -12.766 -9.954 -14.401 1.00 0.00 O ATOM 186 CB ARG A 13 -14.837 -8.547 -12.749 1.00 0.00 C ATOM 187 CG ARG A 13 -15.584 -7.778 -11.672 1.00 0.00 C ATOM 188 CD ARG A 13 -17.089 -7.952 -11.805 1.00 0.00 C ATOM 189 NE ARG A 13 -17.721 -8.252 -10.524 1.00 0.00 N ATOM 190 CZ ARG A 13 -17.533 -9.388 -9.860 1.00 0.00 C ATOM 191 NH1 ARG A 13 -16.736 -10.324 -10.355 1.00 0.00 N ATOM 192 NH2 ARG A 13 -18.144 -9.588 -8.699 1.00 0.00 N ATOM 0 H ARG A 13 -13.769 -6.285 -12.672 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.895 -8.936 -11.916 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -15.217 -8.249 -13.726 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -15.047 -9.611 -12.636 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -15.262 -8.122 -10.689 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.332 -6.720 -11.738 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -17.524 -7.042 -12.219 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -17.300 -8.756 -12.510 1.00 0.00 H new ATOM 0 HE ARG A 13 -18.341 -7.552 -10.116 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -16.265 -10.173 -11.247 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.593 -11.195 -9.844 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -18.758 -8.870 -8.316 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -17.999 -10.460 -8.190 1.00 0.00 H new ATOM 206 N LYS A 14 -12.117 -7.831 -14.761 1.00 0.00 N ATOM 207 CA LYS A 14 -11.490 -8.124 -16.045 1.00 0.00 C ATOM 208 C LYS A 14 -10.081 -8.674 -15.848 1.00 0.00 C ATOM 209 O LYS A 14 -9.338 -8.866 -16.811 1.00 0.00 O ATOM 210 CB LYS A 14 -11.441 -6.864 -16.911 1.00 0.00 C ATOM 211 CG LYS A 14 -12.792 -6.461 -17.476 1.00 0.00 C ATOM 212 CD LYS A 14 -12.844 -4.976 -17.793 1.00 0.00 C ATOM 213 CE LYS A 14 -13.124 -4.149 -16.547 1.00 0.00 C ATOM 214 NZ LYS A 14 -14.548 -4.249 -16.124 1.00 0.00 N ATOM 0 H LYS A 14 -12.059 -6.853 -14.477 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.090 -8.881 -16.550 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.045 -6.040 -16.317 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.746 -7.026 -17.735 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.995 -7.034 -18.381 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -13.575 -6.709 -16.760 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.897 -4.664 -18.233 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.618 -4.789 -18.537 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.479 -4.486 -15.735 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.875 -3.106 -16.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.748 -3.524 -15.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -15.166 -4.101 -16.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.726 -5.192 -15.723 1.00 0.00 H new ATOM 228 N LYS A 15 -9.718 -8.926 -14.595 1.00 0.00 N ATOM 229 CA LYS A 15 -8.399 -9.456 -14.271 1.00 0.00 C ATOM 230 C LYS A 15 -8.174 -10.804 -14.948 1.00 0.00 C ATOM 231 O LYS A 15 -7.245 -10.964 -15.740 1.00 0.00 O ATOM 232 CB LYS A 15 -8.243 -9.602 -12.756 1.00 0.00 C ATOM 233 CG LYS A 15 -6.807 -9.477 -12.277 1.00 0.00 C ATOM 234 CD LYS A 15 -6.042 -10.776 -12.464 1.00 0.00 C ATOM 235 CE LYS A 15 -4.684 -10.536 -13.107 1.00 0.00 C ATOM 236 NZ LYS A 15 -3.740 -11.657 -12.844 1.00 0.00 N ATOM 0 H LYS A 15 -10.320 -8.771 -13.786 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.652 -8.754 -14.641 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.849 -8.843 -12.262 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.636 -10.572 -12.451 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.308 -8.678 -12.825 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.797 -9.196 -11.224 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.907 -11.262 -11.498 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.625 -11.456 -13.085 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.809 -10.411 -14.183 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.260 -9.607 -12.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.827 -11.456 -13.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.601 -11.761 -11.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.132 -12.539 -13.231 1.00 0.00 H new ATOM 250 N ARG A 16 -9.030 -11.770 -14.633 1.00 0.00 N ATOM 251 CA ARG A 16 -8.924 -13.104 -15.211 1.00 0.00 C ATOM 252 C ARG A 16 -9.523 -13.138 -16.614 1.00 0.00 C ATOM 253 O ARG A 16 -9.304 -14.084 -17.371 1.00 0.00 O ATOM 254 CB ARG A 16 -9.630 -14.128 -14.319 1.00 0.00 C ATOM 255 CG ARG A 16 -11.117 -13.864 -14.148 1.00 0.00 C ATOM 256 CD ARG A 16 -11.598 -14.267 -12.763 1.00 0.00 C ATOM 257 NE ARG A 16 -12.766 -13.497 -12.344 1.00 0.00 N ATOM 258 CZ ARG A 16 -12.729 -12.198 -12.067 1.00 0.00 C ATOM 259 NH1 ARG A 16 -11.589 -11.529 -12.163 1.00 0.00 N ATOM 260 NH2 ARG A 16 -13.835 -11.567 -11.692 1.00 0.00 N ATOM 0 H ARG A 16 -9.805 -11.654 -13.980 1.00 0.00 H new ATOM 0 HA ARG A 16 -7.867 -13.359 -15.279 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.493 -15.123 -14.743 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.155 -14.131 -13.338 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.321 -12.806 -14.312 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.675 -14.417 -14.904 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.843 -15.329 -12.759 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -10.792 -14.124 -12.043 1.00 0.00 H new ATOM 0 HE ARG A 16 -13.659 -13.983 -12.259 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.737 -12.011 -12.450 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.563 -10.532 -11.950 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -14.714 -12.079 -11.616 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.806 -10.570 -11.479 1.00 0.00 H new ATOM 274 N ILE A 17 -10.281 -12.100 -16.953 1.00 0.00 N ATOM 275 CA ILE A 17 -10.911 -12.011 -18.265 1.00 0.00 C ATOM 276 C ILE A 17 -9.921 -11.526 -19.318 1.00 0.00 C ATOM 277 O ILE A 17 -9.918 -12.008 -20.451 1.00 0.00 O ATOM 278 CB ILE A 17 -12.125 -11.064 -18.243 1.00 0.00 C ATOM 279 CG1 ILE A 17 -13.056 -11.420 -17.082 1.00 0.00 C ATOM 280 CG2 ILE A 17 -12.872 -11.130 -19.567 1.00 0.00 C ATOM 281 CD1 ILE A 17 -13.690 -12.787 -17.212 1.00 0.00 C ATOM 0 H ILE A 17 -10.474 -11.310 -16.338 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.248 -13.015 -18.522 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.769 -10.044 -18.099 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.493 -11.377 -16.150 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.843 -10.669 -17.015 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.727 -10.455 -19.536 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.205 -10.833 -20.376 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.220 -12.149 -19.738 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.337 -12.971 -16.354 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.281 -12.829 -18.127 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.910 -13.548 -17.249 1.00 0.00 H new ATOM 293 N SER A 18 -9.080 -10.570 -18.936 1.00 0.00 N ATOM 294 CA SER A 18 -8.086 -10.017 -19.849 1.00 0.00 C ATOM 295 C SER A 18 -6.864 -10.927 -19.936 1.00 0.00 C ATOM 296 O SER A 18 -5.894 -10.618 -20.629 1.00 0.00 O ATOM 297 CB SER A 18 -7.664 -8.620 -19.391 1.00 0.00 C ATOM 298 OG SER A 18 -8.779 -7.748 -19.321 1.00 0.00 O ATOM 0 H SER A 18 -9.067 -10.162 -18.001 1.00 0.00 H new ATOM 0 HA SER A 18 -8.536 -9.946 -20.839 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.186 -8.683 -18.414 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.925 -8.215 -20.082 1.00 0.00 H new ATOM 0 HG SER A 18 -9.334 -7.988 -18.549 1.00 0.00 H new ATOM 304 N VAL A 19 -6.918 -12.049 -19.227 1.00 0.00 N ATOM 305 CA VAL A 19 -5.817 -13.006 -19.224 1.00 0.00 C ATOM 306 C VAL A 19 -5.528 -13.515 -20.631 1.00 0.00 C ATOM 307 O VAL A 19 -6.444 -13.745 -21.421 1.00 0.00 O ATOM 308 CB VAL A 19 -6.118 -14.206 -18.307 1.00 0.00 C ATOM 309 CG1 VAL A 19 -7.142 -15.128 -18.952 1.00 0.00 C ATOM 310 CG2 VAL A 19 -4.839 -14.961 -17.980 1.00 0.00 C ATOM 0 H VAL A 19 -7.712 -12.319 -18.647 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.941 -12.480 -18.844 1.00 0.00 H new ATOM 0 HB VAL A 19 -6.539 -13.831 -17.374 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.342 -15.970 -18.289 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.066 -14.578 -19.129 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.752 -15.497 -19.901 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.071 -15.806 -17.331 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.386 -15.325 -18.902 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.142 -14.294 -17.472 1.00 0.00 H new ATOM 320 N LYS A 20 -4.248 -13.691 -20.940 1.00 0.00 N ATOM 321 CA LYS A 20 -3.836 -14.176 -22.252 1.00 0.00 C ATOM 322 C LYS A 20 -4.000 -15.689 -22.349 1.00 0.00 C ATOM 323 O LYS A 20 -3.958 -16.260 -23.439 1.00 0.00 O ATOM 324 CB LYS A 20 -2.380 -13.792 -22.526 1.00 0.00 C ATOM 325 CG LYS A 20 -2.152 -12.292 -22.608 1.00 0.00 C ATOM 326 CD LYS A 20 -2.745 -11.707 -23.878 1.00 0.00 C ATOM 327 CE LYS A 20 -2.271 -10.280 -24.108 1.00 0.00 C ATOM 328 NZ LYS A 20 -0.980 -10.236 -24.849 1.00 0.00 N ATOM 0 H LYS A 20 -3.477 -13.505 -20.299 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.476 -13.710 -23.001 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.750 -14.204 -21.738 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.062 -14.251 -23.462 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.599 -11.807 -21.740 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.083 -12.083 -22.575 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.465 -12.326 -24.730 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.833 -11.724 -23.815 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.029 -9.731 -24.667 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.156 -9.777 -23.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.692 -9.246 -24.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.250 -10.738 -24.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.096 -10.694 -25.776 1.00 0.00 H new ATOM 342 N LYS A 21 -4.189 -16.334 -21.202 1.00 0.00 N ATOM 343 CA LYS A 21 -4.363 -17.781 -21.158 1.00 0.00 C ATOM 344 C LYS A 21 -5.579 -18.208 -21.973 1.00 0.00 C ATOM 345 O LYS A 21 -5.547 -19.223 -22.670 1.00 0.00 O ATOM 346 CB LYS A 21 -4.515 -18.252 -19.710 1.00 0.00 C ATOM 347 CG LYS A 21 -4.687 -19.755 -19.574 1.00 0.00 C ATOM 348 CD LYS A 21 -5.208 -20.135 -18.199 1.00 0.00 C ATOM 349 CE LYS A 21 -6.725 -20.053 -18.135 1.00 0.00 C ATOM 350 NZ LYS A 21 -7.369 -21.316 -18.593 1.00 0.00 N ATOM 0 H LYS A 21 -4.225 -15.877 -20.291 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.476 -18.242 -21.593 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.638 -17.942 -19.142 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.376 -17.754 -19.263 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.378 -20.113 -20.337 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.732 -20.249 -19.751 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.887 -21.147 -17.954 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.775 -19.473 -17.449 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.034 -19.838 -17.112 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.070 -19.224 -18.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.403 -21.220 -18.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.095 -21.508 -19.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.060 -22.103 -17.987 1.00 0.00 H new ATOM 364 N LYS A 22 -6.650 -17.427 -21.883 1.00 0.00 N ATOM 365 CA LYS A 22 -7.877 -17.722 -22.614 1.00 0.00 C ATOM 366 C LYS A 22 -7.624 -17.732 -24.118 1.00 0.00 C ATOM 367 O LYS A 22 -8.400 -18.305 -24.882 1.00 0.00 O ATOM 368 CB LYS A 22 -8.957 -16.694 -22.274 1.00 0.00 C ATOM 369 CG LYS A 22 -8.729 -15.337 -22.916 1.00 0.00 C ATOM 370 CD LYS A 22 -9.563 -14.256 -22.247 1.00 0.00 C ATOM 371 CE LYS A 22 -10.968 -14.198 -22.826 1.00 0.00 C ATOM 372 NZ LYS A 22 -11.017 -13.407 -24.087 1.00 0.00 N ATOM 0 H LYS A 22 -6.693 -16.584 -21.310 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.220 -18.712 -22.314 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.926 -17.079 -22.592 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.002 -16.572 -21.192 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.673 -15.075 -22.851 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.980 -15.388 -23.975 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.618 -14.448 -21.175 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.076 -13.289 -22.373 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.323 -15.210 -23.018 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.644 -13.757 -22.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.992 -13.392 -24.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.702 -12.434 -23.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.391 -13.842 -24.794 1.00 0.00 H new ATOM 386 N GLN A 23 -6.535 -17.095 -24.535 1.00 0.00 N ATOM 387 CA GLN A 23 -6.181 -17.032 -25.948 1.00 0.00 C ATOM 388 C GLN A 23 -5.623 -18.367 -26.430 1.00 0.00 C ATOM 389 O GLN A 23 -5.609 -18.648 -27.628 1.00 0.00 O ATOM 390 CB GLN A 23 -5.158 -15.921 -26.190 1.00 0.00 C ATOM 391 CG GLN A 23 -5.503 -14.614 -25.493 1.00 0.00 C ATOM 392 CD GLN A 23 -6.766 -13.978 -26.037 1.00 0.00 C ATOM 393 OE1 GLN A 23 -7.439 -14.545 -26.899 1.00 0.00 O ATOM 394 NE2 GLN A 23 -7.096 -12.793 -25.536 1.00 0.00 N ATOM 0 H GLN A 23 -5.883 -16.615 -23.915 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.086 -16.812 -26.514 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.180 -16.258 -25.848 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.076 -15.741 -27.262 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.624 -14.797 -24.425 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.673 -13.917 -25.605 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.509 -12.359 -24.823 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.936 -12.317 -25.864 1.00 0.00 H new ATOM 403 N GLU A 24 -5.164 -19.185 -25.488 1.00 0.00 N ATOM 404 CA GLU A 24 -4.604 -20.490 -25.818 1.00 0.00 C ATOM 405 C GLU A 24 -5.657 -21.388 -26.460 1.00 0.00 C ATOM 406 O GLU A 24 -6.846 -21.278 -26.160 1.00 0.00 O ATOM 407 CB GLU A 24 -4.042 -21.161 -24.563 1.00 0.00 C ATOM 408 CG GLU A 24 -2.821 -20.459 -23.992 1.00 0.00 C ATOM 409 CD GLU A 24 -1.763 -20.182 -25.042 1.00 0.00 C ATOM 410 OE1 GLU A 24 -1.235 -21.154 -25.622 1.00 0.00 O ATOM 411 OE2 GLU A 24 -1.462 -18.995 -25.284 1.00 0.00 O ATOM 0 H GLU A 24 -5.169 -18.967 -24.492 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.796 -20.339 -26.533 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.820 -21.196 -23.801 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.780 -22.192 -24.799 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.128 -19.519 -23.534 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.390 -21.073 -23.201 1.00 0.00 H new ATOM 418 N GLN A 25 -5.212 -22.275 -27.344 1.00 0.00 N ATOM 419 CA GLN A 25 -6.117 -23.191 -28.029 1.00 0.00 C ATOM 420 C GLN A 25 -6.573 -24.306 -27.093 1.00 0.00 C ATOM 421 O GLN A 25 -5.949 -24.585 -26.069 1.00 0.00 O ATOM 422 CB GLN A 25 -5.434 -23.790 -29.260 1.00 0.00 C ATOM 423 CG GLN A 25 -5.589 -22.942 -30.513 1.00 0.00 C ATOM 424 CD GLN A 25 -7.040 -22.717 -30.890 1.00 0.00 C ATOM 425 OE1 GLN A 25 -7.659 -23.554 -31.547 1.00 0.00 O ATOM 426 NE2 GLN A 25 -7.590 -21.582 -30.475 1.00 0.00 N ATOM 0 H GLN A 25 -4.231 -22.379 -27.603 1.00 0.00 H new ATOM 0 HA GLN A 25 -6.994 -22.627 -28.347 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.373 -23.921 -29.049 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.847 -24.781 -29.448 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.105 -21.978 -30.357 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.073 -23.427 -31.342 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.039 -20.917 -29.933 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.564 -21.375 -30.699 1.00 0.00 H new ATOM 435 N PRO A 26 -7.688 -24.960 -27.452 1.00 0.00 N ATOM 436 CA PRO A 26 -8.252 -26.056 -26.658 1.00 0.00 C ATOM 437 C PRO A 26 -7.385 -27.310 -26.701 1.00 0.00 C ATOM 438 O PRO A 26 -7.863 -28.415 -26.445 1.00 0.00 O ATOM 439 CB PRO A 26 -9.604 -26.318 -27.326 1.00 0.00 C ATOM 440 CG PRO A 26 -9.432 -25.846 -28.729 1.00 0.00 C ATOM 441 CD PRO A 26 -8.482 -24.682 -28.660 1.00 0.00 C ATOM 0 HA PRO A 26 -8.325 -25.798 -25.602 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.863 -27.376 -27.293 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.406 -25.778 -26.822 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -9.033 -26.639 -29.361 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -10.387 -25.545 -29.160 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.854 -24.623 -29.549 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.014 -23.734 -28.582 1.00 0.00 H new TER 449 PRO A 26