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+ -111:sc= 0.742 (180deg=0.024) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00352 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 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 23 ASN : amide:sc= -0.189 K(o=-0.19,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.453 -10.690 5.031 1.00 0.00 N ATOM 2 CA GLU A 1 -13.312 -9.951 4.430 1.00 0.00 C ATOM 3 C GLU A 1 -12.815 -10.641 3.164 1.00 0.00 C ATOM 4 O GLU A 1 -13.033 -11.836 2.970 1.00 0.00 O ATOM 5 CB GLU A 1 -12.186 -9.870 5.464 1.00 0.00 C ATOM 6 CG GLU A 1 -12.537 -9.028 6.680 1.00 0.00 C ATOM 7 CD GLU A 1 -12.807 -9.869 7.913 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.764 -10.669 7.888 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.059 -9.726 8.903 1.00 0.00 O ATOM 0 H1 GLU A 1 -15.322 -10.129 4.929 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.571 -11.602 4.545 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.265 -10.857 6.040 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.640 -8.950 4.151 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.931 -10.878 5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.297 -9.455 4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.720 -8.337 6.888 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.416 -8.423 6.457 1.00 0.00 H new ATOM 18 N THR A 2 -12.145 -9.878 2.305 1.00 0.00 N ATOM 19 CA THR A 2 -11.617 -10.415 1.056 1.00 0.00 C ATOM 20 C THR A 2 -10.146 -10.050 0.887 1.00 0.00 C ATOM 21 O THR A 2 -9.621 -9.197 1.601 1.00 0.00 O ATOM 22 CB THR A 2 -12.426 -9.892 -0.131 1.00 0.00 C ATOM 23 OG1 THR A 2 -12.405 -8.475 -0.166 1.00 0.00 O ATOM 24 CG2 THR A 2 -13.874 -10.329 -0.107 1.00 0.00 C ATOM 0 H THR A 2 -11.955 -8.887 2.451 1.00 0.00 H new ATOM 0 HA THR A 2 -11.701 -11.501 1.091 1.00 0.00 H new ATOM 0 HB THR A 2 -11.950 -10.316 -1.015 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.926 -8.159 -0.933 1.00 0.00 H new ATOM 0 HG21 THR A 2 -14.391 -9.924 -0.977 1.00 0.00 H new ATOM 0 HG22 THR A 2 -13.926 -11.418 -0.129 1.00 0.00 H new ATOM 0 HG23 THR A 2 -14.350 -9.961 0.802 1.00 0.00 H new ATOM 32 N SER A 3 -9.486 -10.703 -0.065 1.00 0.00 N ATOM 33 CA SER A 3 -8.075 -10.448 -0.330 1.00 0.00 C ATOM 34 C SER A 3 -7.872 -9.047 -0.898 1.00 0.00 C ATOM 35 O SER A 3 -6.838 -8.418 -0.672 1.00 0.00 O ATOM 36 CB SER A 3 -7.520 -11.490 -1.303 1.00 0.00 C ATOM 37 OG SER A 3 -8.015 -12.782 -1.002 1.00 0.00 O ATOM 0 H SER A 3 -9.906 -11.412 -0.665 1.00 0.00 H new ATOM 0 HA SER A 3 -7.536 -10.519 0.615 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.793 -11.221 -2.323 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.431 -11.494 -1.255 1.00 0.00 H new ATOM 0 HG SER A 3 -7.647 -13.430 -1.639 1.00 0.00 H new ATOM 43 N GLU A 4 -8.866 -8.562 -1.636 1.00 0.00 N ATOM 44 CA GLU A 4 -8.796 -7.235 -2.235 1.00 0.00 C ATOM 45 C GLU A 4 -8.643 -6.161 -1.163 1.00 0.00 C ATOM 46 O GLU A 4 -7.889 -5.203 -1.332 1.00 0.00 O ATOM 47 CB GLU A 4 -10.048 -6.963 -3.072 1.00 0.00 C ATOM 48 CG GLU A 4 -9.769 -6.191 -4.351 1.00 0.00 C ATOM 49 CD GLU A 4 -10.963 -5.380 -4.813 1.00 0.00 C ATOM 50 OE1 GLU A 4 -12.092 -5.915 -4.787 1.00 0.00 O ATOM 51 OE2 GLU A 4 -10.770 -4.209 -5.203 1.00 0.00 O ATOM 0 H GLU A 4 -9.729 -9.069 -1.833 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.920 -7.202 -2.883 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.518 -7.913 -3.326 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.764 -6.404 -2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.921 -5.525 -4.191 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.482 -6.889 -5.137 1.00 0.00 H new ATOM 58 N GLU A 5 -9.363 -6.330 -0.059 1.00 0.00 N ATOM 59 CA GLU A 5 -9.307 -5.377 1.043 1.00 0.00 C ATOM 60 C GLU A 5 -7.899 -5.296 1.624 1.00 0.00 C ATOM 61 O GLU A 5 -7.404 -4.211 1.929 1.00 0.00 O ATOM 62 CB GLU A 5 -10.300 -5.771 2.137 1.00 0.00 C ATOM 63 CG GLU A 5 -11.718 -5.286 1.877 1.00 0.00 C ATOM 64 CD GLU A 5 -12.394 -4.763 3.129 1.00 0.00 C ATOM 65 OE1 GLU A 5 -12.405 -5.490 4.145 1.00 0.00 O ATOM 66 OE2 GLU A 5 -12.913 -3.628 3.094 1.00 0.00 O ATOM 0 H GLU A 5 -9.992 -7.118 0.096 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.576 -4.395 0.653 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.309 -6.857 2.234 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.956 -5.368 3.090 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.696 -4.498 1.124 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.308 -6.104 1.465 1.00 0.00 H new ATOM 73 N ARG A 6 -7.259 -6.451 1.772 1.00 0.00 N ATOM 74 CA ARG A 6 -5.907 -6.510 2.316 1.00 0.00 C ATOM 75 C ARG A 6 -4.913 -5.831 1.379 1.00 0.00 C ATOM 76 O ARG A 6 -3.939 -5.223 1.825 1.00 0.00 O ATOM 77 CB ARG A 6 -5.493 -7.966 2.551 1.00 0.00 C ATOM 78 CG ARG A 6 -4.818 -8.197 3.894 1.00 0.00 C ATOM 79 CD ARG A 6 -3.609 -9.110 3.766 1.00 0.00 C ATOM 80 NE ARG A 6 -3.881 -10.454 4.270 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.491 -11.401 3.562 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.898 -11.158 2.322 1.00 0.00 N ATOM 83 NH2 ARG A 6 -4.698 -12.598 4.096 1.00 0.00 N ATOM 0 H ARG A 6 -7.654 -7.358 1.523 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.901 -5.979 3.268 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.376 -8.602 2.483 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.816 -8.276 1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.509 -7.240 4.315 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.533 -8.635 4.590 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.309 -9.169 2.720 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.771 -8.680 4.314 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.586 -10.679 5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.744 -10.240 1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.365 -11.889 1.786 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.390 -12.792 5.049 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.166 -13.324 3.554 1.00 0.00 H new ATOM 97 N ALA A 7 -5.166 -5.936 0.078 1.00 0.00 N ATOM 98 CA ALA A 7 -4.295 -5.332 -0.921 1.00 0.00 C ATOM 99 C ALA A 7 -4.332 -3.810 -0.837 1.00 0.00 C ATOM 100 O ALA A 7 -3.340 -3.138 -1.120 1.00 0.00 O ATOM 101 CB ALA A 7 -4.693 -5.795 -2.315 1.00 0.00 C ATOM 0 H ALA A 7 -5.968 -6.434 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.274 -5.655 -0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.034 -5.336 -3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.607 -6.880 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.723 -5.501 -2.516 1.00 0.00 H new ATOM 107 N ALA A 8 -5.483 -3.273 -0.444 1.00 0.00 N ATOM 108 CA ALA A 8 -5.652 -1.829 -0.323 1.00 0.00 C ATOM 109 C ALA A 8 -4.769 -1.264 0.785 1.00 0.00 C ATOM 110 O ALA A 8 -4.336 -0.113 0.720 1.00 0.00 O ATOM 111 CB ALA A 8 -7.112 -1.491 -0.060 1.00 0.00 C ATOM 0 H ALA A 8 -6.312 -3.816 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.347 -1.371 -1.264 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.225 -0.410 0.028 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.724 -1.854 -0.886 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.434 -1.966 0.866 1.00 0.00 H new ATOM 117 N ARG A 9 -4.507 -2.078 1.802 1.00 0.00 N ATOM 118 CA ARG A 9 -3.678 -1.656 2.925 1.00 0.00 C ATOM 119 C ARG A 9 -2.195 -1.734 2.570 1.00 0.00 C ATOM 120 O ARG A 9 -1.457 -0.763 2.731 1.00 0.00 O ATOM 121 CB ARG A 9 -3.968 -2.521 4.153 1.00 0.00 C ATOM 122 CG ARG A 9 -4.958 -1.890 5.120 1.00 0.00 C ATOM 123 CD ARG A 9 -6.282 -1.579 4.440 1.00 0.00 C ATOM 124 NE ARG A 9 -7.176 -2.734 4.427 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.900 -3.123 5.474 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.842 -2.450 6.617 1.00 0.00 N ATOM 127 NH2 ARG A 9 -8.687 -4.185 5.377 1.00 0.00 N ATOM 0 H ARG A 9 -4.857 -3.034 1.872 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.922 -0.619 3.154 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.357 -3.485 3.825 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.033 -2.717 4.679 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.129 -2.565 5.959 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.534 -0.973 5.529 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.768 -0.750 4.955 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.096 -1.253 3.417 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.250 -3.274 3.565 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.240 -1.630 6.696 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.399 -2.753 7.416 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.738 -4.704 4.500 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.242 -4.483 6.179 1.00 0.00 H new ATOM 141 N LEU A 10 -1.765 -2.896 2.088 1.00 0.00 N ATOM 142 CA LEU A 10 -0.371 -3.098 1.713 1.00 0.00 C ATOM 143 C LEU A 10 0.027 -2.180 0.561 1.00 0.00 C ATOM 144 O LEU A 10 1.205 -1.871 0.380 1.00 0.00 O ATOM 145 CB LEU A 10 -0.133 -4.558 1.322 1.00 0.00 C ATOM 146 CG LEU A 10 -0.881 -5.023 0.072 1.00 0.00 C ATOM 147 CD1 LEU A 10 -0.118 -4.630 -1.183 1.00 0.00 C ATOM 148 CD2 LEU A 10 -1.104 -6.527 0.115 1.00 0.00 C ATOM 0 H LEU A 10 -2.362 -3.711 1.948 1.00 0.00 H new ATOM 0 HA LEU A 10 0.248 -2.853 2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.935 -4.706 1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.423 -5.194 2.158 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.854 -4.532 0.049 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.665 -4.969 -2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.010 -3.546 -1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.869 -5.093 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.638 -6.841 -0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.141 -7.036 0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.693 -6.782 0.996 1.00 0.00 H new ATOM 160 N ALA A 11 -0.961 -1.743 -0.216 1.00 0.00 N ATOM 161 CA ALA A 11 -0.707 -0.859 -1.346 1.00 0.00 C ATOM 162 C ALA A 11 -0.597 0.589 -0.886 1.00 0.00 C ATOM 163 O ALA A 11 0.118 1.392 -1.485 1.00 0.00 O ATOM 164 CB ALA A 11 -1.806 -1.003 -2.388 1.00 0.00 C ATOM 0 H ALA A 11 -1.942 -1.987 -0.083 1.00 0.00 H new ATOM 0 HA ALA A 11 0.242 -1.146 -1.798 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.602 -0.336 -3.226 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.838 -2.033 -2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.766 -0.743 -1.942 1.00 0.00 H new ATOM 170 N LYS A 12 -1.311 0.915 0.185 1.00 0.00 N ATOM 171 CA LYS A 12 -1.298 2.263 0.736 1.00 0.00 C ATOM 172 C LYS A 12 0.024 2.544 1.441 1.00 0.00 C ATOM 173 O LYS A 12 0.545 3.659 1.386 1.00 0.00 O ATOM 174 CB LYS A 12 -2.461 2.444 1.711 1.00 0.00 C ATOM 175 CG LYS A 12 -2.536 3.835 2.320 1.00 0.00 C ATOM 176 CD LYS A 12 -3.972 4.234 2.619 1.00 0.00 C ATOM 177 CE LYS A 12 -4.035 5.506 3.449 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.128 6.412 2.997 1.00 0.00 N ATOM 0 H LYS A 12 -1.908 0.261 0.690 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.409 2.971 -0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.396 2.234 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.370 1.711 2.512 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.950 3.863 3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.091 4.558 1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.512 4.381 1.684 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.472 3.425 3.152 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.188 5.248 4.497 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.081 6.029 3.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.137 7.267 3.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.969 6.679 2.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.042 5.923 3.082 1.00 0.00 H new ATOM 192 N MET A 13 0.562 1.526 2.104 1.00 0.00 N ATOM 193 CA MET A 13 1.825 1.660 2.819 1.00 0.00 C ATOM 194 C MET A 13 2.984 1.839 1.845 1.00 0.00 C ATOM 195 O MET A 13 3.852 2.689 2.045 1.00 0.00 O ATOM 196 CB MET A 13 2.069 0.434 3.702 1.00 0.00 C ATOM 197 CG MET A 13 1.397 0.521 5.063 1.00 0.00 C ATOM 198 SD MET A 13 2.220 -0.491 6.308 1.00 0.00 S ATOM 199 CE MET A 13 0.977 -0.514 7.599 1.00 0.00 C ATOM 0 H MET A 13 0.142 0.598 2.161 1.00 0.00 H new ATOM 0 HA MET A 13 1.764 2.546 3.450 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.708 -0.454 3.184 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.142 0.306 3.843 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.386 1.560 5.393 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.358 0.205 4.972 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.339 -1.103 8.442 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.776 0.505 7.929 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.060 -0.958 7.213 1.00 0.00 H new ATOM 209 N SER A 14 2.989 1.034 0.787 1.00 0.00 N ATOM 210 CA SER A 14 4.040 1.105 -0.221 1.00 0.00 C ATOM 211 C SER A 14 3.993 2.437 -0.961 1.00 0.00 C ATOM 212 O SER A 14 5.023 2.954 -1.396 1.00 0.00 O ATOM 213 CB SER A 14 3.901 -0.049 -1.216 1.00 0.00 C ATOM 214 OG SER A 14 5.088 -0.221 -1.968 1.00 0.00 O ATOM 0 H SER A 14 2.278 0.326 0.606 1.00 0.00 H new ATOM 0 HA SER A 14 5.001 1.024 0.286 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.670 -0.969 -0.680 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.066 0.146 -1.889 1.00 0.00 H new ATOM 0 HG SER A 14 4.973 -0.965 -2.595 1.00 0.00 H new ATOM 220 N ALA A 15 2.792 2.990 -1.101 1.00 0.00 N ATOM 221 CA ALA A 15 2.612 4.263 -1.788 1.00 0.00 C ATOM 222 C ALA A 15 2.997 5.431 -0.886 1.00 0.00 C ATOM 223 O ALA A 15 3.452 6.471 -1.361 1.00 0.00 O ATOM 224 CB ALA A 15 1.173 4.409 -2.260 1.00 0.00 C ATOM 0 H ALA A 15 1.929 2.576 -0.748 1.00 0.00 H new ATOM 0 HA ALA A 15 3.270 4.276 -2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.053 5.364 -2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.931 3.597 -2.946 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.503 4.370 -1.401 1.00 0.00 H new ATOM 230 N TYR A 16 2.811 5.251 0.418 1.00 0.00 N ATOM 231 CA TYR A 16 3.140 6.289 1.388 1.00 0.00 C ATOM 232 C TYR A 16 4.639 6.322 1.662 1.00 0.00 C ATOM 233 O TYR A 16 5.204 7.376 1.954 1.00 0.00 O ATOM 234 CB TYR A 16 2.377 6.055 2.693 1.00 0.00 C ATOM 235 CG TYR A 16 2.555 7.163 3.705 1.00 0.00 C ATOM 236 CD1 TYR A 16 3.608 7.139 4.612 1.00 0.00 C ATOM 237 CD2 TYR A 16 1.672 8.234 3.755 1.00 0.00 C ATOM 238 CE1 TYR A 16 3.775 8.150 5.540 1.00 0.00 C ATOM 239 CE2 TYR A 16 1.832 9.250 4.679 1.00 0.00 C ATOM 240 CZ TYR A 16 2.884 9.202 5.569 1.00 0.00 C ATOM 241 OH TYR A 16 3.047 10.210 6.491 1.00 0.00 O ATOM 0 H TYR A 16 2.434 4.396 0.827 1.00 0.00 H new ATOM 0 HA TYR A 16 2.844 7.251 0.969 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.316 5.946 2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.708 5.115 3.134 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.308 6.317 4.591 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.846 8.274 3.060 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.598 8.116 6.238 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.137 10.076 4.703 1.00 0.00 H new ATOM 0 HH TYR A 16 2.336 10.875 6.378 1.00 0.00 H new ATOM 251 N ALA A 17 5.281 5.162 1.566 1.00 0.00 N ATOM 252 CA ALA A 17 6.715 5.060 1.802 1.00 0.00 C ATOM 253 C ALA A 17 7.505 5.449 0.557 1.00 0.00 C ATOM 254 O ALA A 17 8.615 5.972 0.654 1.00 0.00 O ATOM 255 CB ALA A 17 7.077 3.649 2.242 1.00 0.00 C ATOM 0 H ALA A 17 4.830 4.279 1.326 1.00 0.00 H new ATOM 0 HA ALA A 17 6.979 5.756 2.598 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.151 3.586 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.546 3.408 3.163 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.793 2.941 1.463 1.00 0.00 H new ATOM 261 N ALA A 18 6.927 5.190 -0.610 1.00 0.00 N ATOM 262 CA ALA A 18 7.577 5.513 -1.873 1.00 0.00 C ATOM 263 C ALA A 18 7.677 7.022 -2.068 1.00 0.00 C ATOM 264 O ALA A 18 8.708 7.535 -2.505 1.00 0.00 O ATOM 265 CB ALA A 18 6.822 4.880 -3.032 1.00 0.00 C ATOM 0 H ALA A 18 6.009 4.757 -0.707 1.00 0.00 H new ATOM 0 HA ALA A 18 8.588 5.107 -1.847 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.319 5.130 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.805 3.797 -2.907 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.800 5.259 -3.051 1.00 0.00 H new ATOM 271 N GLN A 19 6.601 7.729 -1.740 1.00 0.00 N ATOM 272 CA GLN A 19 6.568 9.181 -1.879 1.00 0.00 C ATOM 273 C GLN A 19 7.396 9.850 -0.786 1.00 0.00 C ATOM 274 O GLN A 19 8.001 10.899 -1.006 1.00 0.00 O ATOM 275 CB GLN A 19 5.125 9.687 -1.823 1.00 0.00 C ATOM 276 CG GLN A 19 4.255 9.172 -2.958 1.00 0.00 C ATOM 277 CD GLN A 19 2.981 9.975 -3.125 1.00 0.00 C ATOM 278 OE1 GLN A 19 2.312 10.311 -2.147 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.638 10.287 -4.369 1.00 0.00 N ATOM 0 H GLN A 19 5.740 7.321 -1.376 1.00 0.00 H new ATOM 0 HA GLN A 19 6.999 9.439 -2.846 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.681 9.390 -0.873 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.130 10.777 -1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.823 9.201 -3.888 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.001 8.129 -2.772 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.222 9.988 -5.150 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.790 10.826 -4.544 1.00 0.00 H new ATOM 288 N ARG A 20 7.416 9.235 0.392 1.00 0.00 N ATOM 289 CA ARG A 20 8.170 9.770 1.520 1.00 0.00 C ATOM 290 C ARG A 20 9.667 9.759 1.227 1.00 0.00 C ATOM 291 O ARG A 20 10.354 10.764 1.414 1.00 0.00 O ATOM 292 CB ARG A 20 7.876 8.960 2.785 1.00 0.00 C ATOM 293 CG ARG A 20 6.875 9.627 3.715 1.00 0.00 C ATOM 294 CD ARG A 20 6.785 8.905 5.050 1.00 0.00 C ATOM 295 NE ARG A 20 8.105 8.650 5.624 1.00 0.00 N ATOM 296 CZ ARG A 20 8.337 7.746 6.573 1.00 0.00 C ATOM 297 NH1 ARG A 20 7.343 7.013 7.060 1.00 0.00 N ATOM 298 NH2 ARG A 20 9.567 7.575 7.037 1.00 0.00 N ATOM 0 H ARG A 20 6.919 8.367 0.590 1.00 0.00 H new ATOM 0 HA ARG A 20 7.859 10.802 1.679 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.496 7.979 2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.808 8.795 3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.166 10.664 3.880 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.893 9.643 3.242 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.196 9.502 5.746 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.259 7.960 4.916 1.00 0.00 H new ATOM 0 HE ARG A 20 8.894 9.196 5.277 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.395 7.141 6.707 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.528 6.322 7.787 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.334 8.136 6.667 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.746 6.883 7.764 1.00 0.00 H new ATOM 312 N LEU A 21 10.167 8.616 0.768 1.00 0.00 N ATOM 313 CA LEU A 21 11.582 8.474 0.451 1.00 0.00 C ATOM 314 C LEU A 21 11.999 9.464 -0.633 1.00 0.00 C ATOM 315 O LEU A 21 13.144 9.918 -0.666 1.00 0.00 O ATOM 316 CB LEU A 21 11.882 7.041 -0.001 1.00 0.00 C ATOM 317 CG LEU A 21 12.518 6.146 1.066 1.00 0.00 C ATOM 318 CD1 LEU A 21 11.779 4.819 1.164 1.00 0.00 C ATOM 319 CD2 LEU A 21 13.991 5.915 0.761 1.00 0.00 C ATOM 0 H LEU A 21 9.612 7.775 0.608 1.00 0.00 H new ATOM 0 HA LEU A 21 12.156 8.690 1.352 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.953 6.579 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.546 7.080 -0.864 1.00 0.00 H new ATOM 0 HG LEU A 21 12.441 6.653 2.028 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.247 4.198 1.928 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.738 5.001 1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.822 4.307 0.203 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.426 5.277 1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.090 5.431 -0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.514 6.871 0.745 1.00 0.00 H new ATOM 331 N ALA A 22 11.065 9.795 -1.518 1.00 0.00 N ATOM 332 CA ALA A 22 11.337 10.732 -2.602 1.00 0.00 C ATOM 333 C ALA A 22 11.762 12.092 -2.058 1.00 0.00 C ATOM 334 O ALA A 22 11.041 12.713 -1.279 1.00 0.00 O ATOM 335 CB ALA A 22 10.113 10.878 -3.493 1.00 0.00 C ATOM 0 H ALA A 22 10.113 9.429 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 22 12.160 10.333 -3.196 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.330 11.580 -4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.854 9.908 -3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.276 11.250 -2.903 1.00 0.00 H new ATOM 341 N ASN A 23 12.938 12.549 -2.475 1.00 0.00 N ATOM 342 CA ASN A 23 13.460 13.836 -2.030 1.00 0.00 C ATOM 343 C ASN A 23 12.925 14.969 -2.900 1.00 0.00 C ATOM 344 O ASN A 23 12.198 15.832 -2.364 1.00 0.00 O ATOM 345 CB ASN A 23 14.989 13.829 -2.062 1.00 0.00 C ATOM 346 CG ASN A 23 15.585 12.897 -1.028 1.00 0.00 C ATOM 347 OD1 ASN A 23 15.133 11.764 -0.863 1.00 0.00 O ATOM 348 ND2 ASN A 23 16.606 13.369 -0.323 1.00 0.00 N ATOM 349 OXT ASN A 23 13.239 14.985 -4.108 1.00 0.00 O ATOM 0 H ASN A 23 13.548 12.047 -3.121 1.00 0.00 H new ATOM 0 HA ASN A 23 13.127 14.001 -1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 23 15.327 13.530 -3.054 1.00 0.00 H new ATOM 0 HB3 ASN A 23 15.358 14.840 -1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 23 17.047 12.786 0.388 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.949 14.315 -0.492 1.00 0.00 H new TER 356 ASN A 23