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 Single : A 1 GLU N :NH3+ -167:sc= 0 (180deg=-0.0892) USER MOD Single : A 2 THR OG1 : rot 180:sc= -1.09 USER MOD Single : A 5 GLN : amide:sc= -0.0585 K(o=-0.059,f=-0.72) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -6.651 -7.717 -5.163 1.00 0.00 N ATOM 2 CA GLU A 1 -7.020 -6.286 -5.007 1.00 0.00 C ATOM 3 C GLU A 1 -8.046 -6.098 -3.895 1.00 0.00 C ATOM 4 O GLU A 1 -9.240 -5.956 -4.155 1.00 0.00 O ATOM 5 CB GLU A 1 -7.584 -5.781 -6.337 1.00 0.00 C ATOM 6 CG GLU A 1 -6.601 -5.882 -7.492 1.00 0.00 C ATOM 7 CD GLU A 1 -6.876 -7.074 -8.387 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.817 -6.998 -9.205 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.150 -8.084 -8.271 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.804 -7.794 -5.762 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.453 -8.128 -4.229 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.437 -8.232 -5.608 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.132 -5.716 -4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.480 -6.351 -6.582 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.890 -4.741 -6.221 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.647 -4.969 -8.085 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.588 -5.955 -7.097 1.00 0.00 H new ATOM 18 N THR A 2 -7.569 -6.100 -2.654 1.00 0.00 N ATOM 19 CA THR A 2 -8.443 -5.932 -1.498 1.00 0.00 C ATOM 20 C THR A 2 -8.136 -4.622 -0.773 1.00 0.00 C ATOM 21 O THR A 2 -6.984 -4.194 -0.712 1.00 0.00 O ATOM 22 CB THR A 2 -8.280 -7.114 -0.539 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.209 -7.029 0.527 1.00 0.00 O ATOM 24 CG2 THR A 2 -6.896 -7.208 0.065 1.00 0.00 C ATOM 0 H THR A 2 -6.582 -6.216 -2.423 1.00 0.00 H new ATOM 0 HA THR A 2 -9.474 -5.898 -1.849 1.00 0.00 H new ATOM 0 HB THR A 2 -8.456 -8.003 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.089 -7.794 1.127 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.849 -8.067 0.734 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.159 -7.326 -0.730 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.681 -6.298 0.626 1.00 0.00 H new ATOM 32 N PRO A 3 -9.168 -3.965 -0.212 1.00 0.00 N ATOM 33 CA PRO A 3 -8.997 -2.699 0.510 1.00 0.00 C ATOM 34 C PRO A 3 -8.071 -2.841 1.713 1.00 0.00 C ATOM 35 O PRO A 3 -7.266 -1.953 1.997 1.00 0.00 O ATOM 36 CB PRO A 3 -10.418 -2.342 0.966 1.00 0.00 C ATOM 37 CG PRO A 3 -11.183 -3.618 0.894 1.00 0.00 C ATOM 38 CD PRO A 3 -10.574 -4.399 -0.233 1.00 0.00 C ATOM 0 HA PRO A 3 -8.537 -1.935 -0.117 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.417 -1.940 1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.859 -1.581 0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.114 -4.168 1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.241 -3.429 0.712 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.667 -5.474 -0.076 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.052 -4.173 -1.186 1.00 0.00 H new ATOM 46 N ALA A 4 -8.190 -3.962 2.416 1.00 0.00 N ATOM 47 CA ALA A 4 -7.365 -4.224 3.587 1.00 0.00 C ATOM 48 C ALA A 4 -5.881 -4.122 3.247 1.00 0.00 C ATOM 49 O ALA A 4 -5.065 -3.751 4.091 1.00 0.00 O ATOM 50 CB ALA A 4 -7.685 -5.596 4.160 1.00 0.00 C ATOM 0 H ALA A 4 -8.852 -4.705 2.193 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.591 -3.467 4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.061 -5.779 5.035 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.735 -5.634 4.449 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.488 -6.360 3.408 1.00 0.00 H new ATOM 56 N GLN A 5 -5.542 -4.453 2.007 1.00 0.00 N ATOM 57 CA GLN A 5 -4.157 -4.400 1.552 1.00 0.00 C ATOM 58 C GLN A 5 -3.828 -3.026 0.977 1.00 0.00 C ATOM 59 O GLN A 5 -2.699 -2.548 1.093 1.00 0.00 O ATOM 60 CB GLN A 5 -3.902 -5.480 0.500 1.00 0.00 C ATOM 61 CG GLN A 5 -4.011 -6.896 1.043 1.00 0.00 C ATOM 62 CD GLN A 5 -2.672 -7.461 1.474 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.661 -7.274 0.799 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.659 -8.158 2.604 1.00 0.00 N ATOM 0 H GLN A 5 -6.207 -4.761 1.298 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.510 -4.580 2.411 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.615 -5.357 -0.315 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.907 -5.337 0.078 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.694 -6.904 1.892 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.444 -7.542 0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.521 -8.289 3.133 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.787 -8.563 2.943 1.00 0.00 H new ATOM 73 N ARG A 6 -4.822 -2.396 0.358 1.00 0.00 N ATOM 74 CA ARG A 6 -4.643 -1.078 -0.235 1.00 0.00 C ATOM 75 C ARG A 6 -4.160 -0.076 0.806 1.00 0.00 C ATOM 76 O ARG A 6 -3.310 0.770 0.526 1.00 0.00 O ATOM 77 CB ARG A 6 -5.954 -0.594 -0.853 1.00 0.00 C ATOM 78 CG ARG A 6 -5.766 0.218 -2.123 1.00 0.00 C ATOM 79 CD ARG A 6 -4.820 1.388 -1.905 1.00 0.00 C ATOM 80 NE ARG A 6 -5.127 2.512 -2.787 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.769 2.568 -4.069 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.090 1.569 -4.620 1.00 0.00 N ATOM 83 NH2 ARG A 6 -5.092 3.625 -4.800 1.00 0.00 N ATOM 0 H ARG A 6 -5.761 -2.780 0.255 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.887 -1.157 -1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.582 -1.457 -1.074 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.489 0.011 -0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.375 -0.425 -2.912 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.732 0.589 -2.464 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.881 1.715 -0.867 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.794 1.062 -2.077 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.646 3.300 -2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.840 0.753 -4.061 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.819 1.617 -5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.614 4.395 -4.381 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.818 3.669 -5.782 1.00 0.00 H new ATOM 97 N GLN A 7 -4.713 -0.178 2.008 1.00 0.00 N ATOM 98 CA GLN A 7 -4.344 0.718 3.098 1.00 0.00 C ATOM 99 C GLN A 7 -2.944 0.401 3.615 1.00 0.00 C ATOM 100 O GLN A 7 -2.242 1.282 4.112 1.00 0.00 O ATOM 101 CB GLN A 7 -5.358 0.610 4.239 1.00 0.00 C ATOM 102 CG GLN A 7 -5.510 -0.799 4.787 1.00 0.00 C ATOM 103 CD GLN A 7 -5.863 -0.815 6.262 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.989 -1.138 6.639 1.00 0.00 O ATOM 105 NE2 GLN A 7 -4.898 -0.467 7.105 1.00 0.00 N ATOM 0 H GLN A 7 -5.419 -0.872 2.253 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.346 1.738 2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.054 1.275 5.048 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.328 0.960 3.886 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.285 -1.322 4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.580 -1.347 4.633 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.979 -0.206 6.748 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.076 -0.460 8.109 1.00 0.00 H new ATOM 114 N ALA A 8 -2.543 -0.861 3.497 1.00 0.00 N ATOM 115 CA ALA A 8 -1.232 -1.291 3.951 1.00 0.00 C ATOM 116 C ALA A 8 -0.132 -0.707 3.076 1.00 0.00 C ATOM 117 O ALA A 8 0.768 -0.022 3.562 1.00 0.00 O ATOM 118 CB ALA A 8 -1.150 -2.810 3.966 1.00 0.00 C ATOM 0 H ALA A 8 -3.112 -1.603 3.089 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.086 -0.922 4.966 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.162 -3.118 4.308 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.908 -3.209 4.640 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.321 -3.194 2.960 1.00 0.00 H new ATOM 124 N ARG A 9 -0.212 -0.983 1.778 1.00 0.00 N ATOM 125 CA ARG A 9 0.774 -0.489 0.827 1.00 0.00 C ATOM 126 C ARG A 9 0.853 1.036 0.862 1.00 0.00 C ATOM 127 O ARG A 9 1.873 1.623 0.501 1.00 0.00 O ATOM 128 CB ARG A 9 0.435 -0.964 -0.586 1.00 0.00 C ATOM 129 CG ARG A 9 -0.876 -0.407 -1.117 1.00 0.00 C ATOM 130 CD ARG A 9 -1.458 -1.286 -2.214 1.00 0.00 C ATOM 131 NE ARG A 9 -0.438 -1.744 -3.156 1.00 0.00 N ATOM 132 CZ ARG A 9 0.190 -2.918 -3.066 1.00 0.00 C ATOM 133 NH1 ARG A 9 -0.083 -3.755 -2.073 1.00 0.00 N ATOM 134 NH2 ARG A 9 1.097 -3.250 -3.974 1.00 0.00 N ATOM 0 H ARG A 9 -0.952 -1.548 1.361 1.00 0.00 H new ATOM 0 HA ARG A 9 1.747 -0.889 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.242 -0.677 -1.260 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.387 -2.053 -0.592 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.593 -0.322 -0.300 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.714 0.599 -1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.948 -2.149 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.225 -0.730 -2.754 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.191 -1.128 -3.930 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.778 -3.503 -1.370 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.402 -4.650 -2.013 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.313 -2.609 -4.738 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.579 -4.146 -3.909 1.00 0.00 H new ATOM 148 N LEU A 10 -0.231 1.671 1.301 1.00 0.00 N ATOM 149 CA LEU A 10 -0.289 3.124 1.383 1.00 0.00 C ATOM 150 C LEU A 10 0.813 3.674 2.288 1.00 0.00 C ATOM 151 O LEU A 10 1.145 4.858 2.224 1.00 0.00 O ATOM 152 CB LEU A 10 -1.660 3.569 1.898 1.00 0.00 C ATOM 153 CG LEU A 10 -2.320 4.689 1.092 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.153 4.112 -0.042 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.179 5.560 1.996 1.00 0.00 C ATOM 0 H LEU A 10 -1.082 1.199 1.606 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.134 3.523 0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.326 2.706 1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.554 3.899 2.931 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.536 5.310 0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.615 4.924 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.512 3.530 -0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.930 3.468 0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.641 6.352 1.406 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.956 4.950 2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.556 6.003 2.773 1.00 0.00 H new ATOM 167 N LEU A 11 1.377 2.811 3.130 1.00 0.00 N ATOM 168 CA LEU A 11 2.439 3.216 4.044 1.00 0.00 C ATOM 169 C LEU A 11 3.815 2.949 3.438 1.00 0.00 C ATOM 170 O LEU A 11 4.806 2.821 4.157 1.00 0.00 O ATOM 171 CB LEU A 11 2.300 2.479 5.378 1.00 0.00 C ATOM 172 CG LEU A 11 2.296 3.377 6.616 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.944 4.054 6.782 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.655 2.577 7.860 1.00 0.00 C ATOM 0 H LEU A 11 1.115 1.827 3.197 1.00 0.00 H new ATOM 0 HA LEU A 11 2.345 4.288 4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.375 1.903 5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.119 1.765 5.468 1.00 0.00 H new ATOM 0 HG LEU A 11 3.051 4.152 6.480 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.961 4.688 7.668 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.732 4.663 5.903 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.169 3.296 6.894 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.647 3.234 8.730 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.927 1.778 8.001 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.649 2.145 7.741 1.00 0.00 H new ATOM 185 N ARG A 12 3.868 2.869 2.112 1.00 0.00 N ATOM 186 CA ARG A 12 5.117 2.623 1.410 1.00 0.00 C ATOM 187 C ARG A 12 4.972 2.933 -0.072 1.00 0.00 C ATOM 188 O ARG A 12 5.570 2.278 -0.926 1.00 0.00 O ATOM 189 CB ARG A 12 5.560 1.176 1.605 1.00 0.00 C ATOM 190 CG ARG A 12 6.726 1.020 2.569 1.00 0.00 C ATOM 191 CD ARG A 12 7.774 0.054 2.034 1.00 0.00 C ATOM 192 NE ARG A 12 7.914 -1.126 2.882 1.00 0.00 N ATOM 193 CZ ARG A 12 8.481 -2.263 2.482 1.00 0.00 C ATOM 194 NH1 ARG A 12 8.960 -2.376 1.250 1.00 0.00 N ATOM 195 NH2 ARG A 12 8.569 -3.289 3.319 1.00 0.00 N ATOM 0 H ARG A 12 3.056 2.972 1.503 1.00 0.00 H new ATOM 0 HA ARG A 12 5.878 3.282 1.827 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.716 0.593 1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.840 0.757 0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.185 1.993 2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.358 0.662 3.530 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.501 -0.255 1.025 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.734 0.565 1.962 1.00 0.00 H new ATOM 0 HE ARG A 12 7.557 -1.077 3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.895 -1.590 0.603 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.393 -3.249 0.949 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.203 -3.206 4.267 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.003 -4.160 3.014 1.00 0.00 H new ATOM 209 N MET A 13 4.173 3.942 -0.359 1.00 0.00 N ATOM 210 CA MET A 13 3.928 4.370 -1.731 1.00 0.00 C ATOM 211 C MET A 13 4.540 5.744 -1.992 1.00 0.00 C ATOM 212 O MET A 13 4.924 6.057 -3.119 1.00 0.00 O ATOM 213 CB MET A 13 2.424 4.406 -2.014 1.00 0.00 C ATOM 214 CG MET A 13 2.058 3.936 -3.413 1.00 0.00 C ATOM 215 SD MET A 13 0.289 3.645 -3.606 1.00 0.00 S ATOM 216 CE MET A 13 0.295 2.053 -4.426 1.00 0.00 C ATOM 0 H MET A 13 3.676 4.488 0.344 1.00 0.00 H new ATOM 0 HA MET A 13 4.400 3.650 -2.400 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.910 3.781 -1.283 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.061 5.424 -1.875 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.381 4.682 -4.139 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.600 3.017 -3.637 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.731 1.737 -4.614 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.829 2.133 -5.373 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.791 1.319 -3.791 1.00 0.00 H new ATOM 226 N SER A 14 4.628 6.558 -0.944 1.00 0.00 N ATOM 227 CA SER A 14 5.195 7.898 -1.063 1.00 0.00 C ATOM 228 C SER A 14 6.598 7.844 -1.659 1.00 0.00 C ATOM 229 O SER A 14 7.577 7.611 -0.950 1.00 0.00 O ATOM 230 CB SER A 14 5.236 8.578 0.306 1.00 0.00 C ATOM 231 OG SER A 14 4.051 9.320 0.545 1.00 0.00 O ATOM 0 H SER A 14 4.315 6.314 -0.004 1.00 0.00 H new ATOM 0 HA SER A 14 4.558 8.478 -1.731 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.361 7.826 1.085 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.100 9.240 0.361 1.00 0.00 H new ATOM 0 HG SER A 14 4.102 9.743 1.427 1.00 0.00 H new ATOM 237 N ALA A 15 6.686 8.063 -2.969 1.00 0.00 N ATOM 238 CA ALA A 15 7.959 8.043 -3.669 1.00 0.00 C ATOM 239 C ALA A 15 8.781 6.816 -3.303 1.00 0.00 C ATOM 240 O ALA A 15 9.488 6.798 -2.296 1.00 0.00 O ATOM 241 CB ALA A 15 8.733 9.306 -3.376 1.00 0.00 C ATOM 0 H ALA A 15 5.882 8.257 -3.567 1.00 0.00 H new ATOM 0 HA ALA A 15 7.753 7.992 -4.738 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.685 9.280 -3.906 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.157 10.171 -3.706 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.916 9.380 -2.304 1.00 0.00 H new ATOM 247 N TYR A 16 8.677 5.796 -4.136 1.00 0.00 N ATOM 248 CA TYR A 16 9.401 4.550 -3.925 1.00 0.00 C ATOM 249 C TYR A 16 10.757 4.582 -4.623 1.00 0.00 C ATOM 250 O TYR A 16 10.952 5.323 -5.586 1.00 0.00 O ATOM 251 CB TYR A 16 8.578 3.365 -4.438 1.00 0.00 C ATOM 252 CG TYR A 16 7.895 3.621 -5.764 1.00 0.00 C ATOM 253 CD1 TYR A 16 8.554 3.380 -6.963 1.00 0.00 C ATOM 254 CD2 TYR A 16 6.594 4.104 -5.815 1.00 0.00 C ATOM 255 CE1 TYR A 16 7.934 3.612 -8.176 1.00 0.00 C ATOM 256 CE2 TYR A 16 5.967 4.337 -7.024 1.00 0.00 C ATOM 257 CZ TYR A 16 6.641 4.091 -8.201 1.00 0.00 C ATOM 258 OH TYR A 16 6.020 4.323 -9.407 1.00 0.00 O ATOM 0 H TYR A 16 8.093 5.805 -4.973 1.00 0.00 H new ATOM 0 HA TYR A 16 9.567 4.433 -2.854 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.231 2.498 -4.538 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.823 3.111 -3.694 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.567 3.005 -6.947 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.064 4.301 -4.895 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.459 3.419 -9.100 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.954 4.710 -7.047 1.00 0.00 H new ATOM 0 HH TYR A 16 5.113 4.658 -9.249 1.00 0.00 H new ATOM 268 N ALA A 17 11.689 3.774 -4.129 1.00 0.00 N ATOM 269 CA ALA A 17 13.027 3.711 -4.706 1.00 0.00 C ATOM 270 C ALA A 17 13.493 2.265 -4.849 1.00 0.00 C ATOM 271 O ALA A 17 13.233 1.430 -3.984 1.00 0.00 O ATOM 272 CB ALA A 17 14.006 4.500 -3.851 1.00 0.00 C ATOM 0 H ALA A 17 11.543 3.155 -3.332 1.00 0.00 H new ATOM 0 HA ALA A 17 12.990 4.155 -5.701 1.00 0.00 H new ATOM 0 HB1 ALA A 17 15.001 4.445 -4.293 1.00 0.00 H new ATOM 0 HB2 ALA A 17 13.688 5.541 -3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 17 14.032 4.080 -2.846 1.00 0.00 H new ATOM 278 N ALA A 18 14.183 1.978 -5.948 1.00 0.00 N ATOM 279 CA ALA A 18 14.686 0.635 -6.205 1.00 0.00 C ATOM 280 C ALA A 18 15.836 0.660 -7.205 1.00 0.00 C ATOM 281 O ALA A 18 16.275 1.727 -7.633 1.00 0.00 O ATOM 282 CB ALA A 18 13.564 -0.260 -6.711 1.00 0.00 C ATOM 0 H ALA A 18 14.406 2.658 -6.675 1.00 0.00 H new ATOM 0 HA ALA A 18 15.065 0.230 -5.266 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.953 -1.261 -6.899 1.00 0.00 H new ATOM 0 HB2 ALA A 18 12.775 -0.313 -5.961 1.00 0.00 H new ATOM 0 HB3 ALA A 18 13.159 0.152 -7.636 1.00 0.00 H new ATOM 288 N LYS A 19 16.320 -0.522 -7.573 1.00 0.00 N ATOM 289 CA LYS A 19 17.420 -0.635 -8.522 1.00 0.00 C ATOM 290 C LYS A 19 16.914 -1.080 -9.891 1.00 0.00 C ATOM 291 O LYS A 19 16.236 -2.101 -10.011 1.00 0.00 O ATOM 292 CB LYS A 19 18.467 -1.624 -8.006 1.00 0.00 C ATOM 293 CG LYS A 19 19.900 -1.187 -8.271 1.00 0.00 C ATOM 294 CD LYS A 19 20.749 -1.257 -7.011 1.00 0.00 C ATOM 295 CE LYS A 19 20.228 -0.319 -5.936 1.00 0.00 C ATOM 296 NZ LYS A 19 21.245 -0.066 -4.877 1.00 0.00 N ATOM 0 H LYS A 19 15.967 -1.415 -7.228 1.00 0.00 H new ATOM 0 HA LYS A 19 17.879 0.348 -8.626 1.00 0.00 H new ATOM 0 HB2 LYS A 19 18.330 -1.759 -6.933 1.00 0.00 H new ATOM 0 HB3 LYS A 19 18.300 -2.594 -8.473 1.00 0.00 H new ATOM 0 HG2 LYS A 19 20.338 -1.822 -9.041 1.00 0.00 H new ATOM 0 HG3 LYS A 19 19.905 -0.168 -8.657 1.00 0.00 H new ATOM 0 HD2 LYS A 19 20.756 -2.279 -6.632 1.00 0.00 H new ATOM 0 HD3 LYS A 19 21.781 -1.000 -7.251 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.935 0.627 -6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 19 19.333 -0.746 -5.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.850 0.579 -4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 21.506 -0.965 -4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 22.090 0.366 -5.303 1.00 0.00 H new ATOM 310 N ARG A 20 17.246 -0.307 -10.919 1.00 0.00 N ATOM 311 CA ARG A 20 16.825 -0.621 -12.279 1.00 0.00 C ATOM 312 C ARG A 20 17.914 -1.388 -13.023 1.00 0.00 C ATOM 313 O ARG A 20 19.097 -1.273 -12.704 1.00 0.00 O ATOM 314 CB ARG A 20 16.481 0.662 -13.038 1.00 0.00 C ATOM 315 CG ARG A 20 17.563 1.727 -12.954 1.00 0.00 C ATOM 316 CD ARG A 20 17.100 2.935 -12.155 1.00 0.00 C ATOM 317 NE ARG A 20 18.146 3.437 -11.266 1.00 0.00 N ATOM 318 CZ ARG A 20 17.936 4.336 -10.308 1.00 0.00 C ATOM 319 NH1 ARG A 20 16.721 4.836 -10.112 1.00 0.00 N ATOM 320 NH2 ARG A 20 18.942 4.738 -9.544 1.00 0.00 N ATOM 0 H ARG A 20 17.806 0.542 -10.836 1.00 0.00 H new ATOM 0 HA ARG A 20 15.937 -1.250 -12.221 1.00 0.00 H new ATOM 0 HB2 ARG A 20 16.303 0.418 -14.085 1.00 0.00 H new ATOM 0 HB3 ARG A 20 15.550 1.069 -12.643 1.00 0.00 H new ATOM 0 HG2 ARG A 20 18.455 1.304 -12.491 1.00 0.00 H new ATOM 0 HG3 ARG A 20 17.844 2.041 -13.959 1.00 0.00 H new ATOM 0 HD2 ARG A 20 16.795 3.727 -12.839 1.00 0.00 H new ATOM 0 HD3 ARG A 20 16.223 2.666 -11.567 1.00 0.00 H new ATOM 0 HE ARG A 20 19.093 3.077 -11.387 1.00 0.00 H new ATOM 0 HH11 ARG A 20 15.943 4.531 -10.697 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.566 5.525 -9.376 1.00 0.00 H new ATOM 0 HH21 ARG A 20 19.877 4.358 -9.691 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.781 5.427 -8.810 1.00 0.00 H new ATOM 334 N GLN A 21 17.505 -2.171 -14.016 1.00 0.00 N ATOM 335 CA GLN A 21 18.446 -2.957 -14.805 1.00 0.00 C ATOM 336 C GLN A 21 18.741 -2.275 -16.137 1.00 0.00 C ATOM 337 O GLN A 21 19.001 -2.938 -17.142 1.00 0.00 O ATOM 338 CB GLN A 21 17.890 -4.361 -15.050 1.00 0.00 C ATOM 339 CG GLN A 21 18.963 -5.434 -15.135 1.00 0.00 C ATOM 340 CD GLN A 21 19.461 -5.869 -13.771 1.00 0.00 C ATOM 341 OE1 GLN A 21 20.511 -5.421 -13.308 1.00 0.00 O ATOM 342 NE2 GLN A 21 18.709 -6.748 -13.119 1.00 0.00 N ATOM 0 H GLN A 21 16.529 -2.278 -14.293 1.00 0.00 H new ATOM 0 HA GLN A 21 19.377 -3.035 -14.243 1.00 0.00 H new ATOM 0 HB2 GLN A 21 17.198 -4.614 -14.247 1.00 0.00 H new ATOM 0 HB3 GLN A 21 17.316 -4.359 -15.977 1.00 0.00 H new ATOM 0 HG2 GLN A 21 18.565 -6.299 -15.665 1.00 0.00 H new ATOM 0 HG3 GLN A 21 19.802 -5.058 -15.721 1.00 0.00 H new ATOM 0 HE21 GLN A 21 17.846 -7.093 -13.540 1.00 0.00 H new ATOM 0 HE22 GLN A 21 18.994 -7.078 -12.197 1.00 0.00 H new ATOM 351 N ALA A 22 18.699 -0.947 -16.139 1.00 0.00 N ATOM 352 CA ALA A 22 18.962 -0.175 -17.347 1.00 0.00 C ATOM 353 C ALA A 22 17.978 -0.536 -18.455 1.00 0.00 C ATOM 354 O ALA A 22 17.098 -1.378 -18.267 1.00 0.00 O ATOM 355 CB ALA A 22 20.392 -0.400 -17.816 1.00 0.00 C ATOM 0 H ALA A 22 18.485 -0.383 -15.317 1.00 0.00 H new ATOM 0 HA ALA A 22 18.830 0.881 -17.109 1.00 0.00 H new ATOM 0 HB1 ALA A 22 20.575 0.183 -18.719 1.00 0.00 H new ATOM 0 HB2 ALA A 22 21.085 -0.086 -17.035 1.00 0.00 H new ATOM 0 HB3 ALA A 22 20.542 -1.458 -18.030 1.00 0.00 H new ATOM 361 N SER A 23 18.131 0.105 -19.609 1.00 0.00 N ATOM 362 CA SER A 23 17.256 -0.149 -20.747 1.00 0.00 C ATOM 363 C SER A 23 17.921 -1.093 -21.743 1.00 0.00 C ATOM 364 O SER A 23 17.424 -2.228 -21.904 1.00 0.00 O ATOM 365 CB SER A 23 16.887 1.167 -21.436 1.00 0.00 C ATOM 366 OG SER A 23 15.549 1.535 -21.147 1.00 0.00 O ATOM 367 OXT SER A 23 18.933 -0.691 -22.355 1.00 0.00 O ATOM 0 H SER A 23 18.853 0.805 -19.781 1.00 0.00 H new ATOM 0 HA SER A 23 16.347 -0.624 -20.378 1.00 0.00 H new ATOM 0 HB2 SER A 23 17.564 1.956 -21.107 1.00 0.00 H new ATOM 0 HB3 SER A 23 17.015 1.066 -22.514 1.00 0.00 H new ATOM 0 HG SER A 23 15.338 2.380 -21.597 1.00 0.00 H new TER 373 SER A 23