USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 PHE N :NH3+ -171:sc= -0.0349 (180deg=-0.162) USER MOD Single : A 2 ASN : amide:sc= -0.293 K(o=-0.29,f=-1.9!) USER MOD Single : A 10 LYS NZ :NH3+ 164:sc= -0.0325 (180deg=-0.32) USER MOD Single : A 12 SER OG : rot -86:sc= 1.04 USER MOD Single : A 15 GLN : amide:sc= -0.0841 X(o=-0.084,f=-0.084) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.205 K(o=-0.21,f=-2.3!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 19 HIS : no HD1:sc= -0.116 X(o=-0.12,f=0.0027) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.229 -4.522 -24.750 1.00 0.00 N ATOM 2 CA PHE A 1 -0.158 -4.783 -23.375 1.00 0.00 C ATOM 3 C PHE A 1 -1.139 -3.724 -22.871 1.00 0.00 C ATOM 4 O PHE A 1 -2.106 -4.045 -22.180 1.00 0.00 O ATOM 5 CB PHE A 1 1.117 -4.722 -22.531 1.00 0.00 C ATOM 6 CG PHE A 1 1.809 -6.075 -22.349 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.306 -6.982 -21.468 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.925 -6.371 -23.066 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.947 -8.237 -21.297 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.566 -7.626 -22.896 1.00 0.00 C ATOM 11 CZ PHE A 1 3.064 -8.533 -22.015 1.00 0.00 C ATOM 0 H1 PHE A 1 0.770 -5.330 -25.118 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.623 -4.383 -25.330 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.817 -3.665 -24.788 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.646 -5.755 -23.305 1.00 0.00 H new ATOM 0 HB2 PHE A 1 1.816 -4.028 -22.997 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.872 -4.316 -21.550 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.419 -6.747 -20.899 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.324 -5.651 -23.765 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.548 -8.956 -20.597 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.453 -7.861 -23.466 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.552 -9.488 -21.886 1.00 0.00 H new ATOM 21 N ASN A 2 -0.858 -2.482 -23.235 1.00 0.00 N ATOM 22 CA ASN A 2 -1.705 -1.373 -22.828 1.00 0.00 C ATOM 23 C ASN A 2 -1.643 -1.220 -21.308 1.00 0.00 C ATOM 24 O ASN A 2 -2.528 -1.692 -20.596 1.00 0.00 O ATOM 25 CB ASN A 2 -3.163 -1.620 -23.220 1.00 0.00 C ATOM 26 CG ASN A 2 -3.575 -0.725 -24.391 1.00 0.00 C ATOM 27 OD1 ASN A 2 -2.755 -0.159 -25.093 1.00 0.00 O ATOM 28 ND2 ASN A 2 -4.891 -0.629 -24.560 1.00 0.00 N ATOM 0 H ASN A 2 -0.056 -2.218 -23.807 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.345 -0.474 -23.328 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.298 -2.667 -23.493 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.811 -1.427 -22.365 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.268 -0.055 -25.314 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.523 -1.130 -23.936 1.00 0.00 H new ATOM 35 N ALA A 3 -0.589 -0.558 -20.853 1.00 0.00 N ATOM 36 CA ALA A 3 -0.400 -0.338 -19.429 1.00 0.00 C ATOM 37 C ALA A 3 -0.695 -1.636 -18.673 1.00 0.00 C ATOM 38 O ALA A 3 -1.787 -1.812 -18.138 1.00 0.00 O ATOM 39 CB ALA A 3 -1.289 0.818 -18.970 1.00 0.00 C ATOM 0 H ALA A 3 0.143 -0.167 -21.446 1.00 0.00 H new ATOM 0 HA ALA A 3 0.632 -0.060 -19.217 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.148 0.984 -17.902 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.021 1.722 -19.516 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.333 0.573 -19.164 1.00 0.00 H new ATOM 45 N PRO A 4 0.326 -2.534 -18.655 1.00 0.00 N ATOM 46 CA PRO A 4 0.188 -3.810 -17.974 1.00 0.00 C ATOM 47 C PRO A 4 0.269 -3.633 -16.456 1.00 0.00 C ATOM 48 O PRO A 4 1.313 -3.881 -15.854 1.00 0.00 O ATOM 49 CB PRO A 4 1.305 -4.678 -18.531 1.00 0.00 C ATOM 50 CG PRO A 4 2.306 -3.718 -19.154 1.00 0.00 C ATOM 51 CD PRO A 4 1.634 -2.359 -19.279 1.00 0.00 C ATOM 0 HA PRO A 4 -0.783 -4.275 -18.146 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.770 -5.270 -17.743 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.922 -5.379 -19.273 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.201 -3.646 -18.536 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.623 -4.079 -20.133 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.212 -1.584 -18.776 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.538 -2.059 -20.323 1.00 0.00 H new ATOM 59 N PHE A 5 -0.846 -3.207 -15.881 1.00 0.00 N ATOM 60 CA PHE A 5 -0.913 -2.994 -14.445 1.00 0.00 C ATOM 61 C PHE A 5 -2.242 -2.348 -14.049 1.00 0.00 C ATOM 62 O PHE A 5 -3.168 -2.279 -14.856 1.00 0.00 O ATOM 63 CB PHE A 5 0.230 -2.046 -14.079 1.00 0.00 C ATOM 64 CG PHE A 5 1.421 -2.737 -13.411 1.00 0.00 C ATOM 65 CD1 PHE A 5 1.231 -3.492 -12.297 1.00 0.00 C ATOM 66 CD2 PHE A 5 2.669 -2.595 -13.932 1.00 0.00 C ATOM 67 CE1 PHE A 5 2.336 -4.133 -11.676 1.00 0.00 C ATOM 68 CE2 PHE A 5 3.774 -3.235 -13.312 1.00 0.00 C ATOM 69 CZ PHE A 5 3.584 -3.991 -12.197 1.00 0.00 C ATOM 0 H PHE A 5 -1.710 -3.004 -16.383 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.833 -3.948 -13.923 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.575 -1.543 -14.982 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.151 -1.274 -13.410 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.240 -3.605 -11.884 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.819 -1.995 -14.817 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.185 -4.733 -10.791 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.765 -3.122 -13.725 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.425 -4.478 -11.726 1.00 0.00 H new ATOM 79 N ASP A 6 -2.295 -1.891 -12.806 1.00 0.00 N ATOM 80 CA ASP A 6 -3.495 -1.253 -12.293 1.00 0.00 C ATOM 81 C ASP A 6 -3.192 0.212 -11.975 1.00 0.00 C ATOM 82 O ASP A 6 -3.074 0.587 -10.809 1.00 0.00 O ATOM 83 CB ASP A 6 -3.969 -1.928 -11.005 1.00 0.00 C ATOM 84 CG ASP A 6 -4.293 -3.417 -11.136 1.00 0.00 C ATOM 85 OD1 ASP A 6 -5.134 -3.818 -11.955 1.00 0.00 O ATOM 86 OD2 ASP A 6 -3.632 -4.191 -10.343 1.00 0.00 O ATOM 0 H ASP A 6 -1.525 -1.950 -12.139 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.273 -1.337 -13.052 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.199 -1.805 -10.244 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.858 -1.409 -10.646 1.00 0.00 H new ATOM 92 N VAL A 7 -3.073 1.001 -13.033 1.00 0.00 N ATOM 93 CA VAL A 7 -2.786 2.418 -12.882 1.00 0.00 C ATOM 94 C VAL A 7 -3.785 3.228 -13.709 1.00 0.00 C ATOM 95 O VAL A 7 -3.391 4.074 -14.510 1.00 0.00 O ATOM 96 CB VAL A 7 -1.330 2.700 -13.257 1.00 0.00 C ATOM 97 CG1 VAL A 7 -0.934 4.130 -12.882 1.00 0.00 C ATOM 98 CG2 VAL A 7 -0.389 1.682 -12.610 1.00 0.00 C ATOM 0 H VAL A 7 -3.170 0.686 -13.998 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.904 2.723 -11.842 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.238 2.600 -14.338 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.106 4.304 -13.159 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.574 4.836 -13.412 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.051 4.270 -11.807 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.639 1.906 -12.893 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.486 1.734 -11.526 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.649 0.679 -12.950 1.00 0.00 H new ATOM 108 N GLY A 8 -5.059 2.940 -13.487 1.00 0.00 N ATOM 109 CA GLY A 8 -6.117 3.632 -14.203 1.00 0.00 C ATOM 110 C GLY A 8 -6.872 2.673 -15.127 1.00 0.00 C ATOM 111 O GLY A 8 -7.490 3.101 -16.100 1.00 0.00 O ATOM 0 H GLY A 8 -5.382 2.237 -12.822 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.811 4.079 -13.491 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.692 4.447 -14.788 1.00 0.00 H new ATOM 115 N ILE A 9 -6.797 1.394 -14.789 1.00 0.00 N ATOM 116 CA ILE A 9 -7.464 0.372 -15.576 1.00 0.00 C ATOM 117 C ILE A 9 -7.996 -0.717 -14.641 1.00 0.00 C ATOM 118 O ILE A 9 -7.604 -0.789 -13.478 1.00 0.00 O ATOM 119 CB ILE A 9 -6.532 -0.157 -16.669 1.00 0.00 C ATOM 120 CG1 ILE A 9 -5.597 0.945 -17.171 1.00 0.00 C ATOM 121 CG2 ILE A 9 -7.331 -0.795 -17.807 1.00 0.00 C ATOM 122 CD1 ILE A 9 -4.480 1.217 -16.162 1.00 0.00 C ATOM 0 H ILE A 9 -6.284 1.043 -13.980 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.323 0.793 -16.099 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.906 -0.938 -16.238 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.165 0.652 -18.128 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.166 1.859 -17.345 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.646 -1.163 -18.571 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.920 -1.625 -17.417 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.997 -0.052 -18.245 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.829 2.004 -16.543 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.915 1.533 -15.214 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.898 0.308 -16.009 1.00 0.00 H new ATOM 134 N LYS A 10 -8.882 -1.538 -15.186 1.00 0.00 N ATOM 135 CA LYS A 10 -9.473 -2.620 -14.417 1.00 0.00 C ATOM 136 C LYS A 10 -9.810 -2.115 -13.012 1.00 0.00 C ATOM 137 O LYS A 10 -10.224 -0.969 -12.843 1.00 0.00 O ATOM 138 CB LYS A 10 -8.557 -3.846 -14.426 1.00 0.00 C ATOM 139 CG LYS A 10 -9.362 -5.133 -14.240 1.00 0.00 C ATOM 140 CD LYS A 10 -8.571 -6.164 -13.434 1.00 0.00 C ATOM 141 CE LYS A 10 -9.369 -7.457 -13.262 1.00 0.00 C ATOM 142 NZ LYS A 10 -9.612 -8.095 -14.575 1.00 0.00 N ATOM 0 H LYS A 10 -9.205 -1.475 -16.152 1.00 0.00 H new ATOM 0 HA LYS A 10 -10.408 -2.946 -14.873 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.009 -3.888 -15.367 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.817 -3.757 -13.631 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.299 -4.909 -13.730 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.620 -5.548 -15.214 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.628 -6.379 -13.938 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.323 -5.753 -12.455 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.825 -8.143 -12.613 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.320 -7.242 -12.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.906 -9.082 -14.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.363 -7.580 -15.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.739 -8.072 -15.139 1.00 0.00 H new ATOM 155 N LEU A 11 -9.623 -2.996 -12.041 1.00 0.00 N ATOM 156 CA LEU A 11 -9.902 -2.654 -10.656 1.00 0.00 C ATOM 157 C LEU A 11 -9.438 -1.222 -10.385 1.00 0.00 C ATOM 158 O LEU A 11 -10.008 -0.530 -9.544 1.00 0.00 O ATOM 159 CB LEU A 11 -9.286 -3.690 -9.714 1.00 0.00 C ATOM 160 CG LEU A 11 -10.263 -4.430 -8.798 1.00 0.00 C ATOM 161 CD1 LEU A 11 -11.016 -3.450 -7.896 1.00 0.00 C ATOM 162 CD2 LEU A 11 -11.214 -5.311 -9.609 1.00 0.00 C ATOM 0 H LEU A 11 -9.282 -3.946 -12.185 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.975 -2.682 -10.465 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.754 -4.427 -10.315 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.544 -3.190 -9.092 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.690 -5.091 -8.148 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.704 -4.001 -7.255 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.304 -2.903 -7.279 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.578 -2.747 -8.511 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.898 -5.826 -8.934 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.785 -4.690 -10.300 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.638 -6.046 -10.172 1.00 0.00 H new ATOM 174 N SER A 12 -8.406 -0.820 -11.114 1.00 0.00 N ATOM 175 CA SER A 12 -7.859 0.517 -10.962 1.00 0.00 C ATOM 176 C SER A 12 -6.774 0.519 -9.883 1.00 0.00 C ATOM 177 O SER A 12 -5.920 1.404 -9.858 1.00 0.00 O ATOM 178 CB SER A 12 -8.956 1.525 -10.614 1.00 0.00 C ATOM 179 OG SER A 12 -9.121 1.668 -9.207 1.00 0.00 O ATOM 0 H SER A 12 -7.935 -1.397 -11.811 1.00 0.00 H new ATOM 0 HA SER A 12 -7.417 0.816 -11.913 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.711 2.493 -11.051 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.898 1.204 -11.059 1.00 0.00 H new ATOM 0 HG SER A 12 -9.733 0.978 -8.878 1.00 0.00 H new ATOM 185 N GLY A 13 -6.843 -0.482 -9.019 1.00 0.00 N ATOM 186 CA GLY A 13 -5.877 -0.607 -7.939 1.00 0.00 C ATOM 187 C GLY A 13 -5.424 0.769 -7.447 1.00 0.00 C ATOM 188 O GLY A 13 -4.468 1.337 -7.973 1.00 0.00 O ATOM 0 H GLY A 13 -7.552 -1.215 -9.044 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.319 -1.165 -7.114 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.014 -1.177 -8.283 1.00 0.00 H new ATOM 192 N ALA A 14 -6.133 1.265 -6.444 1.00 0.00 N ATOM 193 CA ALA A 14 -5.816 2.565 -5.875 1.00 0.00 C ATOM 194 C ALA A 14 -4.296 2.735 -5.818 1.00 0.00 C ATOM 195 O ALA A 14 -3.716 3.443 -6.638 1.00 0.00 O ATOM 196 CB ALA A 14 -6.469 2.693 -4.497 1.00 0.00 C ATOM 0 H ALA A 14 -6.925 0.791 -6.011 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.214 3.365 -6.500 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.231 3.668 -4.071 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.550 2.594 -4.596 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.092 1.908 -3.841 1.00 0.00 H new ATOM 202 N GLN A 15 -3.696 2.071 -4.841 1.00 0.00 N ATOM 203 CA GLN A 15 -2.255 2.139 -4.665 1.00 0.00 C ATOM 204 C GLN A 15 -1.562 1.096 -5.545 1.00 0.00 C ATOM 205 O GLN A 15 -1.851 0.993 -6.736 1.00 0.00 O ATOM 206 CB GLN A 15 -1.872 1.959 -3.196 1.00 0.00 C ATOM 207 CG GLN A 15 -2.658 2.920 -2.302 1.00 0.00 C ATOM 208 CD GLN A 15 -2.331 4.376 -2.643 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.312 4.918 -2.251 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.252 4.975 -3.393 1.00 0.00 N ATOM 0 H GLN A 15 -4.181 1.483 -4.163 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.918 3.128 -4.975 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.066 0.931 -2.889 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.803 2.133 -3.071 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.727 2.745 -2.425 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.421 2.725 -1.256 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.083 4.462 -3.687 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.127 5.947 -3.674 1.00 0.00 H new ATOM 219 N TYR A 16 -0.664 0.347 -4.923 1.00 0.00 N ATOM 220 CA TYR A 16 0.071 -0.685 -5.634 1.00 0.00 C ATOM 221 C TYR A 16 0.190 -1.955 -4.788 1.00 0.00 C ATOM 222 O TYR A 16 1.132 -2.101 -4.011 1.00 0.00 O ATOM 223 CB TYR A 16 1.470 -0.115 -5.877 1.00 0.00 C ATOM 224 CG TYR A 16 2.003 0.738 -4.724 1.00 0.00 C ATOM 225 CD1 TYR A 16 1.427 1.962 -4.448 1.00 0.00 C ATOM 226 CD2 TYR A 16 3.060 0.286 -3.961 1.00 0.00 C ATOM 227 CE1 TYR A 16 1.929 2.766 -3.363 1.00 0.00 C ATOM 228 CE2 TYR A 16 3.561 1.089 -2.876 1.00 0.00 C ATOM 229 CZ TYR A 16 2.970 2.289 -2.631 1.00 0.00 C ATOM 230 OH TYR A 16 3.445 3.048 -1.606 1.00 0.00 O ATOM 0 H TYR A 16 -0.429 0.434 -3.934 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.439 -0.950 -6.560 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.161 -0.939 -6.056 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.453 0.489 -6.784 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.600 2.317 -5.045 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.512 -0.671 -4.178 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.488 3.726 -3.137 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.387 0.746 -2.271 1.00 0.00 H new ATOM 0 HH TYR A 16 4.189 2.581 -1.171 1.00 0.00 H new ATOM 240 N GLN A 17 -0.779 -2.841 -4.968 1.00 0.00 N ATOM 241 CA GLN A 17 -0.794 -4.093 -4.231 1.00 0.00 C ATOM 242 C GLN A 17 -0.636 -3.829 -2.733 1.00 0.00 C ATOM 243 O GLN A 17 -0.282 -4.730 -1.974 1.00 0.00 O ATOM 244 CB GLN A 17 0.294 -5.041 -4.739 1.00 0.00 C ATOM 245 CG GLN A 17 -0.135 -6.501 -4.584 1.00 0.00 C ATOM 246 CD GLN A 17 -0.589 -7.085 -5.924 1.00 0.00 C ATOM 247 OE1 GLN A 17 -0.689 -6.398 -6.927 1.00 0.00 O ATOM 248 NE2 GLN A 17 -0.855 -8.387 -5.884 1.00 0.00 N ATOM 0 H GLN A 17 -1.559 -2.716 -5.613 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.757 -4.577 -4.395 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.505 -4.830 -5.787 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.218 -4.869 -4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.695 -7.088 -4.190 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.946 -6.570 -3.860 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.750 -8.902 -5.010 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.164 -8.871 -6.727 1.00 0.00 H new ATOM 257 N GLN A 18 -0.906 -2.588 -2.351 1.00 0.00 N ATOM 258 CA GLN A 18 -0.798 -2.195 -0.957 1.00 0.00 C ATOM 259 C GLN A 18 0.437 -2.834 -0.319 1.00 0.00 C ATOM 260 O GLN A 18 0.338 -3.482 0.722 1.00 0.00 O ATOM 261 CB GLN A 18 -2.066 -2.562 -0.184 1.00 0.00 C ATOM 262 CG GLN A 18 -2.061 -1.929 1.210 1.00 0.00 C ATOM 263 CD GLN A 18 -3.469 -1.912 1.809 1.00 0.00 C ATOM 264 OE1 GLN A 18 -4.192 -2.894 1.788 1.00 0.00 O ATOM 265 NE2 GLN A 18 -3.816 -0.744 2.341 1.00 0.00 N ATOM 0 H GLN A 18 -1.199 -1.843 -2.983 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.686 -1.112 -0.913 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.943 -2.226 -0.737 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.141 -3.646 -0.095 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.390 -2.486 1.864 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.675 -0.911 1.150 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.162 0.038 2.325 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.737 -0.630 2.765 1.00 0.00 H new ATOM 274 N HIS A 19 1.573 -2.629 -0.969 1.00 0.00 N ATOM 275 CA HIS A 19 2.826 -3.177 -0.479 1.00 0.00 C ATOM 276 C HIS A 19 3.590 -2.099 0.292 1.00 0.00 C ATOM 277 O HIS A 19 3.436 -1.972 1.505 1.00 0.00 O ATOM 278 CB HIS A 19 3.642 -3.778 -1.625 1.00 0.00 C ATOM 279 CG HIS A 19 3.613 -5.287 -1.675 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.730 -6.048 -1.971 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.591 -6.166 -1.465 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.384 -7.328 -1.936 1.00 0.00 C ATOM 283 NE2 HIS A 19 3.059 -7.397 -1.623 1.00 0.00 N ATOM 0 H HIS A 19 1.652 -2.090 -1.832 1.00 0.00 H new ATOM 0 HA HIS A 19 2.624 -3.995 0.212 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.265 -3.386 -2.570 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.677 -3.448 -1.533 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.574 -5.904 -1.213 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.037 -8.168 -2.123 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.516 -8.255 -1.526 1.00 0.00 H new ATOM 291 N GLY A 20 4.398 -1.350 -0.444 1.00 0.00 N ATOM 292 CA GLY A 20 5.187 -0.287 0.154 1.00 0.00 C ATOM 293 C GLY A 20 6.552 -0.167 -0.526 1.00 0.00 C ATOM 294 O GLY A 20 6.961 0.925 -0.915 1.00 0.00 O ATOM 0 H GLY A 20 4.523 -1.459 -1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.651 0.659 0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.323 -0.484 1.217 1.00 0.00 H new ATOM 298 N ARG A 21 7.218 -1.305 -0.650 1.00 0.00 N ATOM 299 CA ARG A 21 8.529 -1.342 -1.276 1.00 0.00 C ATOM 300 C ARG A 21 9.316 -2.560 -0.791 1.00 0.00 C ATOM 301 O ARG A 21 9.235 -2.930 0.380 1.00 0.00 O ATOM 302 CB ARG A 21 9.324 -0.073 -0.965 1.00 0.00 C ATOM 303 CG ARG A 21 9.117 0.361 0.488 1.00 0.00 C ATOM 304 CD ARG A 21 10.457 0.506 1.212 1.00 0.00 C ATOM 305 NE ARG A 21 10.279 0.257 2.661 1.00 0.00 N ATOM 306 CZ ARG A 21 11.270 -0.140 3.487 1.00 0.00 C ATOM 307 NH1 ARG A 21 12.519 -0.337 3.015 1.00 0.00 N ATOM 308 NH2 ARG A 21 10.998 -0.333 4.765 1.00 0.00 N ATOM 0 H ARG A 21 6.874 -2.209 -0.327 1.00 0.00 H new ATOM 0 HA ARG A 21 8.379 -1.408 -2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.384 -0.249 -1.148 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.014 0.728 -1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.580 1.309 0.515 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.497 -0.371 1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.180 -0.197 0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.859 1.507 1.053 1.00 0.00 H new ATOM 0 HE ARG A 21 9.350 0.394 3.059 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.720 -0.186 2.027 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.262 -0.637 3.647 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.051 -0.182 5.113 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.735 -0.633 5.404 1.00 0.00 H new ATOM 321 N ALA A 22 10.061 -3.151 -1.714 1.00 0.00 N ATOM 322 CA ALA A 22 10.862 -4.320 -1.394 1.00 0.00 C ATOM 323 C ALA A 22 11.566 -4.099 -0.054 1.00 0.00 C ATOM 324 O ALA A 22 12.431 -3.233 0.062 1.00 0.00 O ATOM 325 CB ALA A 22 11.848 -4.590 -2.533 1.00 0.00 C ATOM 0 H ALA A 22 10.127 -2.842 -2.684 1.00 0.00 H new ATOM 0 HA ALA A 22 10.230 -5.203 -1.293 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.449 -5.467 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.297 -4.769 -3.456 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.501 -3.727 -2.661 1.00 0.00 H new ATOM 331 N LEU A 23 11.168 -4.899 0.925 1.00 0.00 N ATOM 332 CA LEU A 23 11.750 -4.802 2.253 1.00 0.00 C ATOM 333 C LEU A 23 13.252 -5.078 2.168 1.00 0.00 C ATOM 334 O LEU A 23 14.066 -4.189 2.416 1.00 0.00 O ATOM 335 CB LEU A 23 11.010 -5.717 3.231 1.00 0.00 C ATOM 336 CG LEU A 23 9.588 -5.293 3.602 1.00 0.00 C ATOM 337 CD1 LEU A 23 8.859 -6.411 4.349 1.00 0.00 C ATOM 338 CD2 LEU A 23 9.595 -3.985 4.395 1.00 0.00 C ATOM 0 H LEU A 23 10.450 -5.617 0.825 1.00 0.00 H new ATOM 0 HA LEU A 23 11.633 -3.793 2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.969 -6.718 2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.597 -5.788 4.147 1.00 0.00 H new ATOM 0 HG LEU A 23 9.036 -5.108 2.680 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.850 -6.083 4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.805 -7.297 3.716 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.401 -6.651 5.264 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.572 -3.706 4.646 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.170 -4.118 5.311 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.048 -3.197 3.793 1.00 0.00 H new HETATM 350 N NH2 A 224 13.575 -6.315 1.819 1.00 0.00 N TER 353 NH2 A 224