USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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 Set 1.1: A 7 GLN : amide:sc= 0.74 K(o=1.5,f=0.87) USER MOD Set 1.2: A 14 SER OG : rot 161:sc= 0.799 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.906 USER MOD Single : A 5 GLN : amide:sc= -0.166 K(o=-0.17,f=-0.75) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -162:sc=-0.00615 (180deg=-0.154) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.983 -8.268 -5.229 1.00 0.00 N ATOM 2 CA GLU A 1 -6.572 -7.044 -4.492 1.00 0.00 C ATOM 3 C GLU A 1 -7.631 -6.629 -3.477 1.00 0.00 C ATOM 4 O GLU A 1 -8.635 -6.011 -3.831 1.00 0.00 O ATOM 5 CB GLU A 1 -6.341 -5.921 -5.504 1.00 0.00 C ATOM 6 CG GLU A 1 -5.896 -4.614 -4.870 1.00 0.00 C ATOM 7 CD GLU A 1 -4.423 -4.611 -4.512 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.065 -5.191 -3.465 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.626 -4.028 -5.278 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.243 -8.527 -5.913 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.121 -9.049 -4.556 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.873 -8.086 -5.735 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.654 -7.249 -3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.588 -6.241 -6.224 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.262 -5.750 -6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.101 -3.793 -5.557 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.485 -4.432 -3.971 1.00 0.00 H new ATOM 18 N THR A 2 -7.402 -6.973 -2.214 1.00 0.00 N ATOM 19 CA THR A 2 -8.337 -6.635 -1.149 1.00 0.00 C ATOM 20 C THR A 2 -8.120 -5.200 -0.673 1.00 0.00 C ATOM 21 O THR A 2 -6.995 -4.703 -0.669 1.00 0.00 O ATOM 22 CB THR A 2 -8.179 -7.604 0.025 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.953 -7.180 1.133 1.00 0.00 O ATOM 24 CG2 THR A 2 -6.747 -7.748 0.492 1.00 0.00 C ATOM 0 H THR A 2 -6.577 -7.486 -1.904 1.00 0.00 H new ATOM 0 HA THR A 2 -9.349 -6.720 -1.546 1.00 0.00 H new ATOM 0 HB THR A 2 -8.521 -8.569 -0.348 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.840 -7.813 1.872 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.705 -8.449 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.133 -8.122 -0.327 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.370 -6.777 0.814 1.00 0.00 H new ATOM 32 N PRO A 3 -9.201 -4.513 -0.261 1.00 0.00 N ATOM 33 CA PRO A 3 -9.121 -3.129 0.219 1.00 0.00 C ATOM 34 C PRO A 3 -8.204 -2.992 1.431 1.00 0.00 C ATOM 35 O PRO A 3 -7.502 -1.992 1.579 1.00 0.00 O ATOM 36 CB PRO A 3 -10.568 -2.785 0.597 1.00 0.00 C ATOM 37 CG PRO A 3 -11.261 -4.098 0.734 1.00 0.00 C ATOM 38 CD PRO A 3 -10.579 -5.027 -0.230 1.00 0.00 C ATOM 0 HA PRO A 3 -8.702 -2.463 -0.535 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.608 -2.220 1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.039 -2.170 -0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.189 -4.473 1.755 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.322 -4.005 0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.617 -6.062 0.110 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.043 -4.999 -1.216 1.00 0.00 H new ATOM 46 N ALA A 4 -8.217 -4.002 2.294 1.00 0.00 N ATOM 47 CA ALA A 4 -7.389 -3.995 3.492 1.00 0.00 C ATOM 48 C ALA A 4 -5.916 -3.817 3.140 1.00 0.00 C ATOM 49 O ALA A 4 -5.159 -3.201 3.889 1.00 0.00 O ATOM 50 CB ALA A 4 -7.594 -5.278 4.282 1.00 0.00 C ATOM 0 H ALA A 4 -8.793 -4.837 2.185 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.692 -3.149 4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.969 -5.259 5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.641 -5.362 4.574 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.319 -6.133 3.665 1.00 0.00 H new ATOM 56 N GLN A 5 -5.520 -4.362 1.995 1.00 0.00 N ATOM 57 CA GLN A 5 -4.138 -4.266 1.540 1.00 0.00 C ATOM 58 C GLN A 5 -3.835 -2.870 1.006 1.00 0.00 C ATOM 59 O GLN A 5 -2.694 -2.411 1.049 1.00 0.00 O ATOM 60 CB GLN A 5 -3.863 -5.310 0.457 1.00 0.00 C ATOM 61 CG GLN A 5 -3.598 -6.702 1.007 1.00 0.00 C ATOM 62 CD GLN A 5 -2.172 -7.163 0.771 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.580 -6.881 -0.271 1.00 0.00 O ATOM 64 NE2 GLN A 5 -1.612 -7.874 1.742 1.00 0.00 N ATOM 0 H GLN A 5 -6.137 -4.875 1.365 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.487 -4.457 2.393 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.716 -5.352 -0.220 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.003 -4.992 -0.133 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.806 -6.711 2.077 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.286 -7.409 0.542 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.140 -8.085 2.589 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.654 -8.210 1.641 1.00 0.00 H new ATOM 73 N ARG A 6 -4.867 -2.197 0.504 1.00 0.00 N ATOM 74 CA ARG A 6 -4.719 -0.854 -0.039 1.00 0.00 C ATOM 75 C ARG A 6 -4.124 0.088 1.001 1.00 0.00 C ATOM 76 O ARG A 6 -3.248 0.897 0.697 1.00 0.00 O ATOM 77 CB ARG A 6 -6.074 -0.321 -0.505 1.00 0.00 C ATOM 78 CG ARG A 6 -5.980 0.642 -1.677 1.00 0.00 C ATOM 79 CD ARG A 6 -5.470 2.007 -1.241 1.00 0.00 C ATOM 80 NE ARG A 6 -6.384 3.081 -1.624 1.00 0.00 N ATOM 81 CZ ARG A 6 -6.502 3.546 -2.866 1.00 0.00 C ATOM 82 NH1 ARG A 6 -5.761 3.040 -3.844 1.00 0.00 N ATOM 83 NH2 ARG A 6 -7.361 4.521 -3.129 1.00 0.00 N ATOM 0 H ARG A 6 -5.818 -2.564 0.463 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.041 -0.904 -0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.708 -1.162 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.563 0.182 0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.314 0.229 -2.435 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.961 0.750 -2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.334 2.015 -0.159 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.492 2.188 -1.686 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.965 3.499 -0.897 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.097 2.291 -3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.855 3.400 -4.794 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.931 4.914 -2.380 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.452 4.878 -4.080 1.00 0.00 H new ATOM 97 N GLN A 7 -4.614 -0.028 2.229 1.00 0.00 N ATOM 98 CA GLN A 7 -4.140 0.810 3.324 1.00 0.00 C ATOM 99 C GLN A 7 -2.696 0.473 3.685 1.00 0.00 C ATOM 100 O GLN A 7 -1.878 1.365 3.908 1.00 0.00 O ATOM 101 CB GLN A 7 -5.039 0.635 4.549 1.00 0.00 C ATOM 102 CG GLN A 7 -6.355 1.391 4.451 1.00 0.00 C ATOM 103 CD GLN A 7 -7.377 0.914 5.464 1.00 0.00 C ATOM 104 OE1 GLN A 7 -7.748 1.646 6.381 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.840 -0.320 5.301 1.00 0.00 N ATOM 0 H GLN A 7 -5.340 -0.695 2.492 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.178 1.849 2.997 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.248 -0.426 4.687 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.501 0.972 5.435 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.171 2.455 4.599 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.763 1.275 3.447 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.505 -0.892 4.526 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.531 -0.695 5.951 1.00 0.00 H new ATOM 114 N ALA A 8 -2.391 -0.819 3.744 1.00 0.00 N ATOM 115 CA ALA A 8 -1.052 -1.274 4.080 1.00 0.00 C ATOM 116 C ALA A 8 -0.042 -0.836 3.027 1.00 0.00 C ATOM 117 O ALA A 8 1.013 -0.290 3.351 1.00 0.00 O ATOM 118 CB ALA A 8 -1.035 -2.787 4.236 1.00 0.00 C ATOM 0 H ALA A 8 -3.057 -1.570 3.562 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.766 -0.818 5.028 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.027 -3.116 4.488 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.721 -3.078 5.032 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.346 -3.253 3.301 1.00 0.00 H new ATOM 124 N ARG A 9 -0.372 -1.082 1.764 1.00 0.00 N ATOM 125 CA ARG A 9 0.503 -0.719 0.658 1.00 0.00 C ATOM 126 C ARG A 9 0.742 0.788 0.605 1.00 0.00 C ATOM 127 O ARG A 9 1.686 1.253 -0.034 1.00 0.00 O ATOM 128 CB ARG A 9 -0.091 -1.198 -0.666 1.00 0.00 C ATOM 129 CG ARG A 9 -1.381 -0.492 -1.049 1.00 0.00 C ATOM 130 CD ARG A 9 -1.859 -0.916 -2.428 1.00 0.00 C ATOM 131 NE ARG A 9 -1.147 -0.215 -3.494 1.00 0.00 N ATOM 132 CZ ARG A 9 -1.431 1.025 -3.886 1.00 0.00 C ATOM 133 NH1 ARG A 9 -2.409 1.705 -3.300 1.00 0.00 N ATOM 134 NH2 ARG A 9 -0.735 1.587 -4.863 1.00 0.00 N ATOM 0 H ARG A 9 -1.242 -1.533 1.481 1.00 0.00 H new ATOM 0 HA ARG A 9 1.463 -1.208 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.643 -1.049 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.279 -2.270 -0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.152 -0.715 -0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.226 0.587 -1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.720 -1.991 -2.545 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.928 -0.721 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.387 -0.705 -3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.947 1.278 -2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.623 2.655 -3.604 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.019 1.070 -5.315 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.953 2.537 -5.163 1.00 0.00 H new ATOM 148 N LEU A 10 -0.115 1.544 1.282 1.00 0.00 N ATOM 149 CA LEU A 10 0.000 2.990 1.315 1.00 0.00 C ATOM 150 C LEU A 10 0.921 3.442 2.446 1.00 0.00 C ATOM 151 O LEU A 10 0.856 4.588 2.890 1.00 0.00 O ATOM 152 CB LEU A 10 -1.382 3.627 1.482 1.00 0.00 C ATOM 153 CG LEU A 10 -1.570 4.963 0.761 1.00 0.00 C ATOM 154 CD1 LEU A 10 -1.678 4.749 -0.740 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.801 5.682 1.291 1.00 0.00 C ATOM 0 H LEU A 10 -0.900 1.173 1.817 1.00 0.00 H new ATOM 0 HA LEU A 10 0.433 3.315 0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.134 2.927 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.571 3.775 2.545 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.697 5.587 0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.811 5.710 -1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.767 4.275 -1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.533 4.108 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.921 6.631 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.683 5.063 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.682 5.868 2.358 1.00 0.00 H new ATOM 167 N LEU A 11 1.776 2.533 2.911 1.00 0.00 N ATOM 168 CA LEU A 11 2.709 2.832 3.992 1.00 0.00 C ATOM 169 C LEU A 11 1.960 3.118 5.287 1.00 0.00 C ATOM 170 O LEU A 11 2.344 3.997 6.059 1.00 0.00 O ATOM 171 CB LEU A 11 3.599 4.023 3.623 1.00 0.00 C ATOM 172 CG LEU A 11 4.645 3.736 2.540 1.00 0.00 C ATOM 173 CD1 LEU A 11 4.544 4.748 1.408 1.00 0.00 C ATOM 174 CD2 LEU A 11 6.047 3.727 3.133 1.00 0.00 C ATOM 0 H LEU A 11 1.841 1.580 2.553 1.00 0.00 H new ATOM 0 HA LEU A 11 3.342 1.958 4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.964 4.842 3.286 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.112 4.367 4.521 1.00 0.00 H new ATOM 0 HG LEU A 11 4.444 2.747 2.128 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.296 4.524 0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.552 4.695 0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.712 5.751 1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.773 3.521 2.347 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.260 4.699 3.579 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.113 2.954 3.899 1.00 0.00 H new ATOM 185 N ARG A 12 0.889 2.367 5.519 1.00 0.00 N ATOM 186 CA ARG A 12 0.080 2.534 6.722 1.00 0.00 C ATOM 187 C ARG A 12 -0.400 3.970 6.862 1.00 0.00 C ATOM 188 O ARG A 12 -0.496 4.508 7.964 1.00 0.00 O ATOM 189 CB ARG A 12 0.881 2.135 7.955 1.00 0.00 C ATOM 190 CG ARG A 12 0.739 0.668 8.328 1.00 0.00 C ATOM 191 CD ARG A 12 2.023 0.118 8.926 1.00 0.00 C ATOM 192 NE ARG A 12 1.762 -0.818 10.016 1.00 0.00 N ATOM 193 CZ ARG A 12 2.653 -1.697 10.469 1.00 0.00 C ATOM 194 NH1 ARG A 12 3.864 -1.763 9.929 1.00 0.00 N ATOM 195 NH2 ARG A 12 2.333 -2.512 11.464 1.00 0.00 N ATOM 0 H ARG A 12 0.560 1.635 4.889 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.792 1.886 6.634 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.934 2.356 7.780 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.562 2.748 8.798 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.076 0.551 9.043 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.472 0.091 7.443 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.600 -0.383 8.148 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.634 0.942 9.294 1.00 0.00 H new ATOM 0 HE ARG A 12 0.842 -0.797 10.456 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.116 -1.138 9.163 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.543 -2.438 10.280 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.404 -2.466 11.883 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.016 -3.186 11.811 1.00 0.00 H new ATOM 209 N MET A 13 -0.697 4.575 5.729 1.00 0.00 N ATOM 210 CA MET A 13 -1.172 5.954 5.692 1.00 0.00 C ATOM 211 C MET A 13 -2.477 6.105 6.469 1.00 0.00 C ATOM 212 O MET A 13 -2.819 7.199 6.917 1.00 0.00 O ATOM 213 CB MET A 13 -1.368 6.406 4.242 1.00 0.00 C ATOM 214 CG MET A 13 -0.560 7.641 3.876 1.00 0.00 C ATOM 215 SD MET A 13 1.203 7.434 4.188 1.00 0.00 S ATOM 216 CE MET A 13 1.871 8.839 3.300 1.00 0.00 C ATOM 0 H MET A 13 -0.619 4.134 4.813 1.00 0.00 H new ATOM 0 HA MET A 13 -0.419 6.585 6.164 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.091 5.590 3.575 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.425 6.610 4.073 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.714 7.872 2.822 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.928 8.494 4.446 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.956 8.849 3.399 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.603 8.764 2.246 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.460 9.760 3.714 1.00 0.00 H new ATOM 226 N SER A 14 -3.203 5.001 6.628 1.00 0.00 N ATOM 227 CA SER A 14 -4.468 5.017 7.352 1.00 0.00 C ATOM 228 C SER A 14 -4.237 5.228 8.845 1.00 0.00 C ATOM 229 O SER A 14 -4.520 4.348 9.659 1.00 0.00 O ATOM 230 CB SER A 14 -5.228 3.710 7.119 1.00 0.00 C ATOM 231 OG SER A 14 -6.431 3.679 7.867 1.00 0.00 O ATOM 0 H SER A 14 -2.936 4.086 6.265 1.00 0.00 H new ATOM 0 HA SER A 14 -5.065 5.848 6.975 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.453 3.601 6.058 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.599 2.865 7.400 1.00 0.00 H new ATOM 0 HG SER A 14 -7.036 3.009 7.486 1.00 0.00 H new ATOM 237 N ALA A 15 -3.722 6.401 9.199 1.00 0.00 N ATOM 238 CA ALA A 15 -3.454 6.731 10.593 1.00 0.00 C ATOM 239 C ALA A 15 -4.140 8.032 10.991 1.00 0.00 C ATOM 240 O ALA A 15 -4.693 8.145 12.085 1.00 0.00 O ATOM 241 CB ALA A 15 -1.955 6.826 10.834 1.00 0.00 C ATOM 0 H ALA A 15 -3.482 7.140 8.538 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.860 5.933 11.214 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.769 7.073 11.879 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.487 5.870 10.599 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.533 7.603 10.197 1.00 0.00 H new ATOM 247 N TYR A 16 -4.099 9.012 10.095 1.00 0.00 N ATOM 248 CA TYR A 16 -4.717 10.309 10.350 1.00 0.00 C ATOM 249 C TYR A 16 -6.204 10.154 10.653 1.00 0.00 C ATOM 250 O TYR A 16 -6.706 9.039 10.792 1.00 0.00 O ATOM 251 CB TYR A 16 -4.524 11.234 9.146 1.00 0.00 C ATOM 252 CG TYR A 16 -4.274 12.676 9.524 1.00 0.00 C ATOM 253 CD1 TYR A 16 -3.319 13.010 10.476 1.00 0.00 C ATOM 254 CD2 TYR A 16 -4.995 13.704 8.930 1.00 0.00 C ATOM 255 CE1 TYR A 16 -3.089 14.327 10.824 1.00 0.00 C ATOM 256 CE2 TYR A 16 -4.770 15.025 9.272 1.00 0.00 C ATOM 257 CZ TYR A 16 -3.816 15.330 10.219 1.00 0.00 C ATOM 258 OH TYR A 16 -3.590 16.643 10.563 1.00 0.00 O ATOM 0 H TYR A 16 -3.644 8.933 9.185 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.232 10.750 11.221 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.685 10.872 8.552 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.410 11.182 8.513 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.747 12.227 10.952 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.744 13.468 8.189 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.343 14.570 11.566 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.338 15.813 8.800 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.184 17.224 10.044 1.00 0.00 H new ATOM 268 N ALA A 17 -6.903 11.281 10.754 1.00 0.00 N ATOM 269 CA ALA A 17 -8.331 11.269 11.041 1.00 0.00 C ATOM 270 C ALA A 17 -9.146 11.098 9.764 1.00 0.00 C ATOM 271 O ALA A 17 -8.590 10.908 8.682 1.00 0.00 O ATOM 272 CB ALA A 17 -8.735 12.548 11.759 1.00 0.00 C ATOM 0 H ALA A 17 -6.503 12.212 10.641 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.539 10.419 11.690 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.805 12.526 11.967 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.184 12.629 12.696 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.506 13.407 11.128 1.00 0.00 H new ATOM 278 N ALA A 18 -10.467 11.166 9.896 1.00 0.00 N ATOM 279 CA ALA A 18 -11.358 11.019 8.752 1.00 0.00 C ATOM 280 C ALA A 18 -11.188 9.653 8.097 1.00 0.00 C ATOM 281 O ALA A 18 -10.214 8.946 8.353 1.00 0.00 O ATOM 282 CB ALA A 18 -11.105 12.127 7.742 1.00 0.00 C ATOM 0 H ALA A 18 -10.944 11.322 10.784 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.385 11.096 9.109 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.777 12.005 6.893 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.284 13.095 8.211 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.072 12.076 7.398 1.00 0.00 H new ATOM 288 N LYS A 19 -12.145 9.286 7.248 1.00 0.00 N ATOM 289 CA LYS A 19 -12.102 8.004 6.555 1.00 0.00 C ATOM 290 C LYS A 19 -12.987 8.028 5.313 1.00 0.00 C ATOM 291 O LYS A 19 -14.099 7.497 5.319 1.00 0.00 O ATOM 292 CB LYS A 19 -12.547 6.878 7.493 1.00 0.00 C ATOM 293 CG LYS A 19 -11.390 6.127 8.132 1.00 0.00 C ATOM 294 CD LYS A 19 -11.679 5.786 9.585 1.00 0.00 C ATOM 295 CE LYS A 19 -10.460 6.016 10.466 1.00 0.00 C ATOM 296 NZ LYS A 19 -9.264 5.286 9.962 1.00 0.00 N ATOM 0 H LYS A 19 -12.959 9.859 7.024 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.074 7.821 6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.175 7.298 8.279 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.163 6.173 6.935 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.198 5.211 7.574 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.485 6.732 8.073 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.509 6.395 9.944 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.992 4.745 9.660 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.241 7.083 10.512 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.681 5.692 11.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.557 5.211 10.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.543 4.333 9.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.855 5.803 9.158 1.00 0.00 H new ATOM 310 N ARG A 20 -12.488 8.647 4.248 1.00 0.00 N ATOM 311 CA ARG A 20 -13.235 8.739 2.998 1.00 0.00 C ATOM 312 C ARG A 20 -12.519 7.988 1.880 1.00 0.00 C ATOM 313 O ARG A 20 -11.793 8.583 1.084 1.00 0.00 O ATOM 314 CB ARG A 20 -13.428 10.205 2.603 1.00 0.00 C ATOM 315 CG ARG A 20 -14.772 10.777 3.025 1.00 0.00 C ATOM 316 CD ARG A 20 -14.826 12.282 2.819 1.00 0.00 C ATOM 317 NE ARG A 20 -13.880 12.987 3.681 1.00 0.00 N ATOM 318 CZ ARG A 20 -13.953 14.288 3.952 1.00 0.00 C ATOM 319 NH1 ARG A 20 -14.925 15.028 3.434 1.00 0.00 N ATOM 320 NH2 ARG A 20 -13.051 14.850 4.746 1.00 0.00 N ATOM 0 H ARG A 20 -11.571 9.092 4.225 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.211 8.280 3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.632 10.801 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.326 10.298 1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -15.567 10.301 2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.954 10.546 4.075 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.608 12.513 1.776 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.836 12.639 3.020 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.120 12.451 4.099 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.622 14.600 2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.975 16.025 3.646 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.303 14.285 5.148 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.106 15.847 4.955 1.00 0.00 H new ATOM 334 N GLN A 21 -12.730 6.676 1.826 1.00 0.00 N ATOM 335 CA GLN A 21 -12.105 5.844 0.804 1.00 0.00 C ATOM 336 C GLN A 21 -13.116 5.446 -0.267 1.00 0.00 C ATOM 337 O GLN A 21 -12.950 5.771 -1.443 1.00 0.00 O ATOM 338 CB GLN A 21 -11.496 4.592 1.439 1.00 0.00 C ATOM 339 CG GLN A 21 -10.024 4.743 1.792 1.00 0.00 C ATOM 340 CD GLN A 21 -9.792 5.744 2.906 1.00 0.00 C ATOM 341 OE1 GLN A 21 -9.487 6.910 2.655 1.00 0.00 O ATOM 342 NE2 GLN A 21 -9.935 5.293 4.147 1.00 0.00 N ATOM 0 H GLN A 21 -13.328 6.167 2.477 1.00 0.00 H new ATOM 0 HA GLN A 21 -11.313 6.425 0.331 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -12.054 4.345 2.342 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -11.612 3.753 0.753 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -9.624 3.774 2.090 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -9.472 5.056 0.906 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.189 4.319 4.309 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.791 5.921 4.938 1.00 0.00 H new ATOM 351 N ALA A 22 -14.163 4.740 0.149 1.00 0.00 N ATOM 352 CA ALA A 22 -15.200 4.298 -0.776 1.00 0.00 C ATOM 353 C ALA A 22 -15.959 5.485 -1.359 1.00 0.00 C ATOM 354 O ALA A 22 -16.414 6.364 -0.626 1.00 0.00 O ATOM 355 CB ALA A 22 -16.159 3.346 -0.074 1.00 0.00 C ATOM 0 H ALA A 22 -14.315 4.462 1.119 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.719 3.771 -1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.929 3.023 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.609 2.477 0.287 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -16.626 3.856 0.768 1.00 0.00 H new ATOM 361 N SER A 23 -16.090 5.506 -2.681 1.00 0.00 N ATOM 362 CA SER A 23 -16.793 6.586 -3.364 1.00 0.00 C ATOM 363 C SER A 23 -18.015 6.057 -4.106 1.00 0.00 C ATOM 364 O SER A 23 -18.908 6.867 -4.431 1.00 0.00 O ATOM 365 CB SER A 23 -15.854 7.295 -4.342 1.00 0.00 C ATOM 366 OG SER A 23 -15.648 6.514 -5.507 1.00 0.00 O ATOM 367 OXT SER A 23 -18.068 4.834 -4.358 1.00 0.00 O ATOM 0 H SER A 23 -15.718 4.787 -3.301 1.00 0.00 H new ATOM 0 HA SER A 23 -17.129 7.300 -2.612 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.274 8.262 -4.618 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.898 7.490 -3.857 1.00 0.00 H new ATOM 0 HG SER A 23 -15.046 6.989 -6.117 1.00 0.00 H new TER 373 SER A 23