USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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+ -150:sc= -0.0598 (180deg=-0.645) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0475 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.602 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc=-0.00249 X(o=-0.0025,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.652 -7.302 -4.569 1.00 0.00 N ATOM 2 CA GLU A 1 -11.996 -6.347 -3.483 1.00 0.00 C ATOM 3 C GLU A 1 -12.051 -7.049 -2.130 1.00 0.00 C ATOM 4 O GLU A 1 -13.115 -7.479 -1.686 1.00 0.00 O ATOM 5 CB GLU A 1 -13.349 -5.709 -3.803 1.00 0.00 C ATOM 6 CG GLU A 1 -13.337 -4.858 -5.063 1.00 0.00 C ATOM 7 CD GLU A 1 -14.623 -4.971 -5.855 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.694 -5.120 -5.230 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.562 -4.911 -7.102 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.139 -6.801 -5.322 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.052 -8.061 -4.187 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.524 -7.713 -4.959 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.224 -5.579 -3.424 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.095 -6.496 -3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.659 -5.091 -2.960 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.173 -3.815 -4.791 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.500 -5.159 -5.692 1.00 0.00 H new ATOM 18 N THR A 2 -10.897 -7.161 -1.480 1.00 0.00 N ATOM 19 CA THR A 2 -10.814 -7.810 -0.177 1.00 0.00 C ATOM 20 C THR A 2 -10.131 -6.903 0.841 1.00 0.00 C ATOM 21 O THR A 2 -9.708 -5.794 0.513 1.00 0.00 O ATOM 22 CB THR A 2 -10.052 -9.132 -0.291 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.912 -8.983 -1.119 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.888 -10.258 -0.859 1.00 0.00 C ATOM 0 H THR A 2 -10.007 -6.811 -1.834 1.00 0.00 H new ATOM 0 HA THR A 2 -11.829 -8.011 0.166 1.00 0.00 H new ATOM 0 HB THR A 2 -9.769 -9.391 0.729 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.437 -9.838 -1.178 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.287 -11.166 -0.913 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.751 -10.431 -0.215 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.229 -9.989 -1.859 1.00 0.00 H new ATOM 32 N SER A 3 -10.030 -7.380 2.076 1.00 0.00 N ATOM 33 CA SER A 3 -9.399 -6.611 3.143 1.00 0.00 C ATOM 34 C SER A 3 -7.895 -6.491 2.914 1.00 0.00 C ATOM 35 O SER A 3 -7.277 -5.501 3.304 1.00 0.00 O ATOM 36 CB SER A 3 -9.668 -7.266 4.500 1.00 0.00 C ATOM 37 OG SER A 3 -10.878 -8.004 4.479 1.00 0.00 O ATOM 0 H SER A 3 -10.377 -8.295 2.364 1.00 0.00 H new ATOM 0 HA SER A 3 -9.830 -5.610 3.137 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.840 -7.926 4.759 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.719 -6.500 5.274 1.00 0.00 H new ATOM 0 HG SER A 3 -11.026 -8.414 5.357 1.00 0.00 H new ATOM 43 N GLU A 4 -7.315 -7.502 2.276 1.00 0.00 N ATOM 44 CA GLU A 4 -5.883 -7.508 1.996 1.00 0.00 C ATOM 45 C GLU A 4 -5.496 -6.315 1.127 1.00 0.00 C ATOM 46 O GLU A 4 -4.455 -5.694 1.336 1.00 0.00 O ATOM 47 CB GLU A 4 -5.484 -8.812 1.303 1.00 0.00 C ATOM 48 CG GLU A 4 -4.955 -9.870 2.257 1.00 0.00 C ATOM 49 CD GLU A 4 -5.996 -10.920 2.597 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.444 -11.631 1.674 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.362 -11.029 3.786 1.00 0.00 O ATOM 0 H GLU A 4 -7.814 -8.327 1.943 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.350 -7.432 2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.349 -9.212 0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.723 -8.597 0.553 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.087 -10.355 1.811 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.615 -9.390 3.175 1.00 0.00 H new ATOM 58 N GLU A 5 -6.343 -6.001 0.152 1.00 0.00 N ATOM 59 CA GLU A 5 -6.089 -4.881 -0.748 1.00 0.00 C ATOM 60 C GLU A 5 -6.142 -3.556 0.005 1.00 0.00 C ATOM 61 O GLU A 5 -5.332 -2.661 -0.234 1.00 0.00 O ATOM 62 CB GLU A 5 -7.109 -4.875 -1.888 1.00 0.00 C ATOM 63 CG GLU A 5 -6.896 -5.987 -2.901 1.00 0.00 C ATOM 64 CD GLU A 5 -6.234 -5.497 -4.175 1.00 0.00 C ATOM 65 OE1 GLU A 5 -6.892 -4.759 -4.939 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.059 -5.851 -4.408 1.00 0.00 O ATOM 0 H GLU A 5 -7.210 -6.505 -0.035 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.089 -5.001 -1.165 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.111 -4.964 -1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.063 -3.914 -2.401 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.281 -6.768 -2.454 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.857 -6.439 -3.146 1.00 0.00 H new ATOM 73 N ARG A 6 -7.101 -3.438 0.918 1.00 0.00 N ATOM 74 CA ARG A 6 -7.259 -2.223 1.708 1.00 0.00 C ATOM 75 C ARG A 6 -6.128 -2.084 2.721 1.00 0.00 C ATOM 76 O ARG A 6 -5.679 -0.976 3.018 1.00 0.00 O ATOM 77 CB ARG A 6 -8.608 -2.230 2.429 1.00 0.00 C ATOM 78 CG ARG A 6 -9.117 -0.842 2.779 1.00 0.00 C ATOM 79 CD ARG A 6 -10.035 -0.875 3.990 1.00 0.00 C ATOM 80 NE ARG A 6 -10.323 0.466 4.496 1.00 0.00 N ATOM 81 CZ ARG A 6 -11.181 1.307 3.924 1.00 0.00 C ATOM 82 NH1 ARG A 6 -11.839 0.950 2.827 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.384 2.507 4.450 1.00 0.00 N ATOM 0 H ARG A 6 -7.780 -4.169 1.129 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.223 -1.370 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.344 -2.730 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.519 -2.817 3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.272 -0.183 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.652 -0.424 1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.969 -1.370 3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.573 -1.469 4.779 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.837 0.775 5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.688 0.027 2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.496 1.598 2.392 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.882 2.786 5.293 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.042 3.151 4.011 1.00 0.00 H new ATOM 97 N ALA A 7 -5.671 -3.215 3.249 1.00 0.00 N ATOM 98 CA ALA A 7 -4.591 -3.221 4.228 1.00 0.00 C ATOM 99 C ALA A 7 -3.253 -2.896 3.573 1.00 0.00 C ATOM 100 O ALA A 7 -2.350 -2.361 4.217 1.00 0.00 O ATOM 101 CB ALA A 7 -4.524 -4.569 4.930 1.00 0.00 C ATOM 0 H ALA A 7 -6.032 -4.140 3.015 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.800 -2.448 4.967 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.713 -4.560 5.658 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.468 -4.761 5.440 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.343 -5.353 4.195 1.00 0.00 H new ATOM 107 N ALA A 8 -3.130 -3.223 2.290 1.00 0.00 N ATOM 108 CA ALA A 8 -1.901 -2.965 1.551 1.00 0.00 C ATOM 109 C ALA A 8 -1.891 -1.552 0.976 1.00 0.00 C ATOM 110 O ALA A 8 -0.832 -0.949 0.806 1.00 0.00 O ATOM 111 CB ALA A 8 -1.729 -3.990 0.440 1.00 0.00 C ATOM 0 H ALA A 8 -3.867 -3.667 1.742 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.065 -3.052 2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.807 -3.786 -0.104 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.682 -4.990 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.575 -3.930 -0.245 1.00 0.00 H new ATOM 117 N ARG A 9 -3.076 -1.032 0.677 1.00 0.00 N ATOM 118 CA ARG A 9 -3.203 0.310 0.119 1.00 0.00 C ATOM 119 C ARG A 9 -2.776 1.366 1.132 1.00 0.00 C ATOM 120 O ARG A 9 -2.081 2.323 0.791 1.00 0.00 O ATOM 121 CB ARG A 9 -4.646 0.565 -0.326 1.00 0.00 C ATOM 122 CG ARG A 9 -4.751 1.304 -1.651 1.00 0.00 C ATOM 123 CD ARG A 9 -5.034 0.351 -2.802 1.00 0.00 C ATOM 124 NE ARG A 9 -3.845 0.104 -3.615 1.00 0.00 N ATOM 125 CZ ARG A 9 -2.904 -0.786 -3.304 1.00 0.00 C ATOM 126 NH1 ARG A 9 -3.009 -1.517 -2.201 1.00 0.00 N ATOM 127 NH2 ARG A 9 -1.855 -0.946 -4.099 1.00 0.00 N ATOM 0 H ARG A 9 -3.962 -1.519 0.811 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.545 0.379 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.166 -0.389 -0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.159 1.141 0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.544 2.049 -1.591 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.823 1.842 -1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.405 -0.594 -2.407 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.823 0.766 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.729 0.645 -4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.814 -1.399 -1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.285 -2.197 -1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.769 -0.388 -4.948 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.134 -1.627 -3.861 1.00 0.00 H new ATOM 141 N LEU A 10 -3.196 1.184 2.378 1.00 0.00 N ATOM 142 CA LEU A 10 -2.857 2.121 3.444 1.00 0.00 C ATOM 143 C LEU A 10 -1.356 2.116 3.716 1.00 0.00 C ATOM 144 O LEU A 10 -0.781 3.133 4.104 1.00 0.00 O ATOM 145 CB LEU A 10 -3.622 1.771 4.722 1.00 0.00 C ATOM 146 CG LEU A 10 -3.417 0.343 5.229 1.00 0.00 C ATOM 147 CD1 LEU A 10 -2.223 0.276 6.169 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.674 -0.160 5.923 1.00 0.00 C ATOM 0 H LEU A 10 -3.772 0.397 2.676 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.145 3.121 3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.324 2.465 5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.686 1.928 4.545 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.215 -0.301 4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.093 -0.748 6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.325 0.595 5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.394 0.933 7.022 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.511 -1.178 6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.906 0.487 6.769 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.507 -0.150 5.220 1.00 0.00 H new ATOM 160 N ALA A 11 -0.727 0.964 3.510 1.00 0.00 N ATOM 161 CA ALA A 11 0.708 0.826 3.732 1.00 0.00 C ATOM 162 C ALA A 11 1.503 1.769 2.833 1.00 0.00 C ATOM 163 O ALA A 11 2.666 2.066 3.106 1.00 0.00 O ATOM 164 CB ALA A 11 1.140 -0.614 3.500 1.00 0.00 C ATOM 0 H ALA A 11 -1.188 0.112 3.190 1.00 0.00 H new ATOM 0 HA ALA A 11 0.915 1.097 4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.213 -0.704 3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.608 -1.269 4.190 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.909 -0.903 2.475 1.00 0.00 H new ATOM 170 N LYS A 12 0.871 2.237 1.759 1.00 0.00 N ATOM 171 CA LYS A 12 1.522 3.147 0.820 1.00 0.00 C ATOM 172 C LYS A 12 2.622 2.429 0.043 1.00 0.00 C ATOM 173 O LYS A 12 3.674 3.003 -0.237 1.00 0.00 O ATOM 174 CB LYS A 12 2.105 4.355 1.561 1.00 0.00 C ATOM 175 CG LYS A 12 1.747 5.688 0.925 1.00 0.00 C ATOM 176 CD LYS A 12 2.270 6.856 1.746 1.00 0.00 C ATOM 177 CE LYS A 12 1.602 8.161 1.347 1.00 0.00 C ATOM 178 NZ LYS A 12 2.529 9.319 1.465 1.00 0.00 N ATOM 0 H LYS A 12 -0.091 2.001 1.517 1.00 0.00 H new ATOM 0 HA LYS A 12 0.770 3.497 0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.749 4.346 2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.190 4.259 1.598 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.162 5.735 -0.082 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.664 5.767 0.827 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.095 6.665 2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.348 6.942 1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.244 8.086 0.320 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.729 8.329 1.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.035 10.190 1.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.851 9.407 2.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.350 9.171 0.844 1.00 0.00 H new ATOM 192 N MET A 13 2.369 1.171 -0.304 1.00 0.00 N ATOM 193 CA MET A 13 3.335 0.375 -1.051 1.00 0.00 C ATOM 194 C MET A 13 3.648 1.013 -2.402 1.00 0.00 C ATOM 195 O MET A 13 4.687 0.740 -3.002 1.00 0.00 O ATOM 196 CB MET A 13 2.805 -1.046 -1.256 1.00 0.00 C ATOM 197 CG MET A 13 3.875 -2.039 -1.682 1.00 0.00 C ATOM 198 SD MET A 13 4.488 -3.032 -0.308 1.00 0.00 S ATOM 199 CE MET A 13 3.829 -4.642 -0.734 1.00 0.00 C ATOM 0 H MET A 13 1.503 0.681 -0.080 1.00 0.00 H new ATOM 0 HA MET A 13 4.257 0.334 -0.470 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.349 -1.392 -0.329 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.018 -1.026 -2.010 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.468 -2.698 -2.449 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.707 -1.499 -2.134 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.124 -5.368 0.024 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.741 -4.589 -0.782 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.220 -4.951 -1.703 1.00 0.00 H new ATOM 209 N SER A 14 2.741 1.864 -2.877 1.00 0.00 N ATOM 210 CA SER A 14 2.923 2.538 -4.158 1.00 0.00 C ATOM 211 C SER A 14 2.997 1.529 -5.299 1.00 0.00 C ATOM 212 O SER A 14 3.102 0.324 -5.070 1.00 0.00 O ATOM 213 CB SER A 14 4.191 3.395 -4.135 1.00 0.00 C ATOM 214 OG SER A 14 4.580 3.765 -5.446 1.00 0.00 O ATOM 0 H SER A 14 1.875 2.102 -2.394 1.00 0.00 H new ATOM 0 HA SER A 14 2.061 3.184 -4.324 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.018 4.290 -3.537 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.999 2.842 -3.655 1.00 0.00 H new ATOM 0 HG SER A 14 5.391 4.313 -5.404 1.00 0.00 H new ATOM 220 N ALA A 15 2.940 2.029 -6.530 1.00 0.00 N ATOM 221 CA ALA A 15 2.999 1.170 -7.707 1.00 0.00 C ATOM 222 C ALA A 15 1.822 0.202 -7.738 1.00 0.00 C ATOM 223 O ALA A 15 0.870 0.341 -6.970 1.00 0.00 O ATOM 224 CB ALA A 15 4.315 0.408 -7.739 1.00 0.00 C ATOM 0 H ALA A 15 2.853 3.024 -6.738 1.00 0.00 H new ATOM 0 HA ALA A 15 2.938 1.803 -8.593 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.345 -0.229 -8.623 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.144 1.115 -7.773 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.400 -0.209 -6.844 1.00 0.00 H new ATOM 230 N TYR A 16 1.893 -0.781 -8.629 1.00 0.00 N ATOM 231 CA TYR A 16 0.833 -1.773 -8.760 1.00 0.00 C ATOM 232 C TYR A 16 1.414 -3.156 -9.037 1.00 0.00 C ATOM 233 O TYR A 16 2.353 -3.301 -9.820 1.00 0.00 O ATOM 234 CB TYR A 16 -0.133 -1.374 -9.878 1.00 0.00 C ATOM 235 CG TYR A 16 -1.547 -1.130 -9.399 1.00 0.00 C ATOM 236 CD1 TYR A 16 -2.265 -2.132 -8.758 1.00 0.00 C ATOM 237 CD2 TYR A 16 -2.162 0.101 -9.587 1.00 0.00 C ATOM 238 CE1 TYR A 16 -3.556 -1.913 -8.318 1.00 0.00 C ATOM 239 CE2 TYR A 16 -3.453 0.327 -9.150 1.00 0.00 C ATOM 240 CZ TYR A 16 -4.145 -0.683 -8.516 1.00 0.00 C ATOM 241 OH TYR A 16 -5.432 -0.462 -8.081 1.00 0.00 O ATOM 0 H TYR A 16 2.674 -0.912 -9.272 1.00 0.00 H new ATOM 0 HA TYR A 16 0.287 -1.813 -7.818 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.238 -0.471 -10.362 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.145 -2.159 -10.634 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.807 -3.097 -8.601 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.622 0.894 -10.083 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.101 -2.702 -7.821 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.918 1.290 -9.304 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.697 0.456 -8.297 1.00 0.00 H new ATOM 251 N ALA A 17 0.850 -4.170 -8.390 1.00 0.00 N ATOM 252 CA ALA A 17 1.311 -5.541 -8.566 1.00 0.00 C ATOM 253 C ALA A 17 0.136 -6.503 -8.707 1.00 0.00 C ATOM 254 O ALA A 17 -0.231 -7.194 -7.757 1.00 0.00 O ATOM 255 CB ALA A 17 2.195 -5.954 -7.399 1.00 0.00 C ATOM 0 H ALA A 17 0.072 -4.067 -7.738 1.00 0.00 H new ATOM 0 HA ALA A 17 1.895 -5.586 -9.485 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.532 -6.980 -7.543 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.059 -5.292 -7.345 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.628 -5.886 -6.471 1.00 0.00 H new ATOM 261 N ALA A 18 -0.451 -6.540 -9.899 1.00 0.00 N ATOM 262 CA ALA A 18 -1.585 -7.417 -10.165 1.00 0.00 C ATOM 263 C ALA A 18 -1.118 -8.812 -10.566 1.00 0.00 C ATOM 264 O ALA A 18 -1.347 -9.256 -11.692 1.00 0.00 O ATOM 265 CB ALA A 18 -2.470 -6.819 -11.249 1.00 0.00 C ATOM 0 H ALA A 18 -0.160 -5.973 -10.695 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.166 -7.509 -9.248 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.313 -7.484 -11.438 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.840 -5.847 -10.922 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.892 -6.697 -12.165 1.00 0.00 H new ATOM 271 N GLN A 19 -0.463 -9.501 -9.637 1.00 0.00 N ATOM 272 CA GLN A 19 0.037 -10.846 -9.894 1.00 0.00 C ATOM 273 C GLN A 19 -0.893 -11.895 -9.293 1.00 0.00 C ATOM 274 O GLN A 19 -0.450 -12.967 -8.879 1.00 0.00 O ATOM 275 CB GLN A 19 1.446 -11.007 -9.322 1.00 0.00 C ATOM 276 CG GLN A 19 2.276 -12.060 -10.038 1.00 0.00 C ATOM 277 CD GLN A 19 3.295 -11.454 -10.985 1.00 0.00 C ATOM 278 OE1 GLN A 19 4.451 -11.245 -10.619 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.868 -11.168 -12.209 1.00 0.00 N ATOM 0 H GLN A 19 -0.266 -9.150 -8.700 1.00 0.00 H new ATOM 0 HA GLN A 19 0.073 -10.994 -10.973 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.963 -10.049 -9.377 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.373 -11.270 -8.267 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.792 -12.675 -9.300 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.614 -12.721 -10.597 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.900 -11.358 -12.469 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.508 -10.758 -12.889 1.00 0.00 H new ATOM 288 N ARG A 20 -2.183 -11.581 -9.248 1.00 0.00 N ATOM 289 CA ARG A 20 -3.174 -12.498 -8.698 1.00 0.00 C ATOM 290 C ARG A 20 -4.391 -12.597 -9.613 1.00 0.00 C ATOM 291 O ARG A 20 -4.830 -13.693 -9.962 1.00 0.00 O ATOM 292 CB ARG A 20 -3.602 -12.040 -7.300 1.00 0.00 C ATOM 293 CG ARG A 20 -3.303 -13.055 -6.210 1.00 0.00 C ATOM 294 CD ARG A 20 -2.040 -12.694 -5.442 1.00 0.00 C ATOM 295 NE ARG A 20 -1.396 -13.870 -4.863 1.00 0.00 N ATOM 296 CZ ARG A 20 -1.828 -14.488 -3.766 1.00 0.00 C ATOM 297 NH1 ARG A 20 -2.905 -14.046 -3.127 1.00 0.00 N ATOM 298 NH2 ARG A 20 -1.183 -15.552 -3.307 1.00 0.00 N ATOM 0 H ARG A 20 -2.567 -10.698 -9.586 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.719 -13.486 -8.624 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.096 -11.104 -7.062 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.672 -11.831 -7.307 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.146 -13.109 -5.521 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.190 -14.044 -6.654 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.341 -12.190 -6.110 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.287 -11.989 -4.649 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.566 -14.240 -5.327 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.406 -13.229 -3.476 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.231 -14.524 -2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.356 -15.897 -3.795 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.514 -16.026 -2.466 1.00 0.00 H new ATOM 312 N LEU A 21 -4.931 -11.444 -9.998 1.00 0.00 N ATOM 313 CA LEU A 21 -6.097 -11.402 -10.873 1.00 0.00 C ATOM 314 C LEU A 21 -5.676 -11.363 -12.339 1.00 0.00 C ATOM 315 O LEU A 21 -6.373 -11.883 -13.210 1.00 0.00 O ATOM 316 CB LEU A 21 -6.963 -10.184 -10.545 1.00 0.00 C ATOM 317 CG LEU A 21 -8.097 -10.444 -9.551 1.00 0.00 C ATOM 318 CD1 LEU A 21 -7.628 -10.185 -8.128 1.00 0.00 C ATOM 319 CD2 LEU A 21 -9.304 -9.580 -9.883 1.00 0.00 C ATOM 0 H LEU A 21 -4.580 -10.528 -9.718 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.679 -12.308 -10.706 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.322 -9.399 -10.144 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.393 -9.803 -11.471 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.392 -11.490 -9.629 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.447 -10.375 -7.435 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.794 -10.846 -7.894 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.306 -9.148 -8.034 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.101 -9.778 -9.166 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.023 -8.528 -9.833 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.654 -9.814 -10.888 1.00 0.00 H new ATOM 331 N ALA A 22 -4.530 -10.742 -12.604 1.00 0.00 N ATOM 332 CA ALA A 22 -4.017 -10.635 -13.964 1.00 0.00 C ATOM 333 C ALA A 22 -4.989 -9.876 -14.860 1.00 0.00 C ATOM 334 O ALA A 22 -5.856 -10.473 -15.499 1.00 0.00 O ATOM 335 CB ALA A 22 -3.742 -12.018 -14.534 1.00 0.00 C ATOM 0 H ALA A 22 -3.940 -10.306 -11.895 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.083 -10.075 -13.930 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.359 -11.923 -15.550 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.004 -12.527 -13.914 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.666 -12.597 -14.547 1.00 0.00 H new ATOM 341 N ASN A 23 -4.841 -8.556 -14.901 1.00 0.00 N ATOM 342 CA ASN A 23 -5.706 -7.714 -15.719 1.00 0.00 C ATOM 343 C ASN A 23 -7.161 -7.845 -15.283 1.00 0.00 C ATOM 344 O ASN A 23 -7.448 -8.717 -14.437 1.00 0.00 O ATOM 345 CB ASN A 23 -5.569 -8.087 -17.195 1.00 0.00 C ATOM 346 CG ASN A 23 -5.639 -6.877 -18.106 1.00 0.00 C ATOM 347 OD1 ASN A 23 -4.892 -5.913 -17.937 1.00 0.00 O ATOM 348 ND2 ASN A 23 -6.541 -6.922 -19.081 1.00 0.00 N ATOM 349 OXT ASN A 23 -8.002 -7.073 -15.791 1.00 0.00 O ATOM 0 H ASN A 23 -4.130 -8.046 -14.377 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.396 -6.678 -15.583 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.620 -8.601 -17.350 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.359 -8.788 -17.465 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.634 -6.137 -19.726 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.140 -7.741 -19.184 1.00 0.00 H new TER 356 ASN A 23