USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 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 3 THR OG1 : rot 32:sc= 0.143 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -1.96 X(o=-2,f=-1.5) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N THR A 3 -5.774 -4.284 -2.890 1.00 0.00 N ATOM 29 CA THR A 3 -5.421 -2.897 -3.079 1.00 0.00 C ATOM 30 C THR A 3 -6.259 -1.967 -2.216 1.00 0.00 C ATOM 31 O THR A 3 -5.723 -0.975 -1.728 1.00 0.00 O ATOM 32 CB THR A 3 -5.584 -2.611 -4.577 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.678 -3.426 -5.292 1.00 0.00 O ATOM 34 CG2 THR A 3 -5.296 -1.151 -4.900 1.00 0.00 C ATOM 0 HA THR A 3 -4.395 -2.712 -2.762 1.00 0.00 H new ATOM 0 HB THR A 3 -6.614 -2.826 -4.861 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.550 -4.271 -4.813 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.421 -0.984 -5.970 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.988 -0.513 -4.350 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.273 -0.910 -4.612 1.00 0.00 H new ATOM 42 N THR A 4 -7.534 -2.293 -1.988 1.00 0.00 N ATOM 43 CA THR A 4 -8.341 -1.568 -1.022 1.00 0.00 C ATOM 44 C THR A 4 -7.789 -1.836 0.377 1.00 0.00 C ATOM 45 O THR A 4 -7.894 -0.976 1.249 1.00 0.00 O ATOM 46 CB THR A 4 -9.808 -2.006 -1.152 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.232 -1.787 -2.481 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.714 -1.200 -0.213 1.00 0.00 C ATOM 0 H THR A 4 -8.022 -3.053 -2.461 1.00 0.00 H new ATOM 0 HA THR A 4 -8.299 -0.495 -1.208 1.00 0.00 H new ATOM 0 HB THR A 4 -9.878 -3.061 -0.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.167 -2.065 -2.576 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.745 -1.533 -0.328 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.396 -1.352 0.819 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.645 -0.141 -0.461 1.00 0.00 H new ATOM 56 N PHE A 5 -7.162 -3.004 0.577 1.00 0.00 N ATOM 57 CA PHE A 5 -6.518 -3.311 1.838 1.00 0.00 C ATOM 58 C PHE A 5 -5.317 -2.412 2.069 1.00 0.00 C ATOM 59 O PHE A 5 -5.341 -1.652 3.039 1.00 0.00 O ATOM 60 CB PHE A 5 -6.184 -4.812 1.918 1.00 0.00 C ATOM 61 CG PHE A 5 -5.149 -5.074 2.996 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.432 -4.627 4.301 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.807 -5.261 2.612 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.395 -4.231 5.158 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.769 -4.916 3.489 1.00 0.00 C ATOM 66 CZ PHE A 5 -3.056 -4.362 4.747 1.00 0.00 C ATOM 0 H PHE A 5 -7.094 -3.742 -0.123 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.209 -3.102 2.655 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.090 -5.380 2.130 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.809 -5.158 0.955 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.455 -4.589 4.644 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.577 -5.671 1.640 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.624 -3.826 6.133 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.742 -5.077 3.195 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.254 -4.039 5.394 1.00 0.00 H new ATOM 76 N HIS A 6 -4.277 -2.481 1.236 1.00 0.00 N ATOM 77 CA HIS A 6 -3.027 -1.894 1.741 1.00 0.00 C ATOM 78 C HIS A 6 -3.000 -0.381 1.644 1.00 0.00 C ATOM 79 O HIS A 6 -2.163 0.234 2.295 1.00 0.00 O ATOM 80 CB HIS A 6 -1.746 -2.451 1.102 1.00 0.00 C ATOM 81 CG HIS A 6 -1.924 -3.268 -0.132 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.427 -4.562 -0.276 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.349 -2.810 -1.334 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.587 -4.836 -1.574 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.125 -3.810 -2.259 1.00 0.00 N ATOM 0 H HIS A 6 -4.260 -2.891 0.302 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.029 -2.194 2.789 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -1.090 -1.613 0.866 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.231 -3.061 1.844 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.783 -1.841 -1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.314 -5.779 -2.025 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -2.326 -3.778 -3.258 1.00 0.00 H new ATOM 94 N GLN A 7 -3.981 0.190 0.959 1.00 0.00 N ATOM 95 CA GLN A 7 -4.381 1.568 0.861 1.00 0.00 C ATOM 96 C GLN A 7 -4.040 2.323 2.157 1.00 0.00 C ATOM 97 O GLN A 7 -3.578 3.446 2.111 1.00 0.00 O ATOM 98 CB GLN A 7 -5.915 1.583 0.514 1.00 0.00 C ATOM 99 CG GLN A 7 -6.211 2.942 0.019 1.00 0.00 C ATOM 100 CD GLN A 7 -7.686 3.189 -0.278 1.00 0.00 C ATOM 101 OE1 GLN A 7 -8.311 4.049 0.338 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.246 2.440 -1.229 1.00 0.00 N ATOM 0 H GLN A 7 -4.591 -0.392 0.385 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.838 2.091 0.073 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.151 0.833 -0.241 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.515 1.349 1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.874 3.668 0.759 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.634 3.120 -0.888 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.691 1.736 -1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.229 2.571 -1.469 1.00 0.00 H new ATOM 111 N ALA A 8 -4.240 1.710 3.315 1.00 0.00 N ATOM 112 CA ALA A 8 -4.234 2.316 4.623 1.00 0.00 C ATOM 113 C ALA A 8 -2.970 2.145 5.423 1.00 0.00 C ATOM 114 O ALA A 8 -3.073 2.179 6.650 1.00 0.00 O ATOM 115 CB ALA A 8 -5.364 1.618 5.374 1.00 0.00 C ATOM 0 H ALA A 8 -4.423 0.707 3.360 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.337 3.394 4.497 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.432 2.020 6.385 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.306 1.787 4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.163 0.548 5.422 1.00 0.00 H new ATOM 121 N LEU A 9 -1.807 1.923 4.806 1.00 0.00 N ATOM 122 CA LEU A 9 -0.753 1.357 5.634 1.00 0.00 C ATOM 123 C LEU A 9 -0.314 2.360 6.684 1.00 0.00 C ATOM 124 O LEU A 9 -0.163 2.034 7.858 1.00 0.00 O ATOM 125 CB LEU A 9 0.383 0.836 4.741 1.00 0.00 C ATOM 126 CG LEU A 9 0.074 -0.625 4.342 1.00 0.00 C ATOM 127 CD1 LEU A 9 0.680 -0.971 2.991 1.00 0.00 C ATOM 128 CD2 LEU A 9 0.683 -1.629 5.323 1.00 0.00 C ATOM 0 H LEU A 9 -1.585 2.107 3.828 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.122 0.495 6.190 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.479 1.458 3.851 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.334 0.889 5.271 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.014 -0.692 4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.444 -2.005 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.269 -0.310 2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.762 -0.846 3.035 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.441 -2.643 5.004 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.766 -1.505 5.346 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.277 -1.456 6.320 1.00 0.00 H new ATOM 140 N LEU A 10 -0.246 3.590 6.219 1.00 0.00 N ATOM 141 CA LEU A 10 -0.170 4.823 6.990 1.00 0.00 C ATOM 142 C LEU A 10 -1.003 5.954 6.378 1.00 0.00 C ATOM 143 O LEU A 10 -1.051 7.041 6.951 1.00 0.00 O ATOM 144 CB LEU A 10 1.297 5.275 7.067 1.00 0.00 C ATOM 145 CG LEU A 10 2.247 4.196 7.605 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.697 4.654 7.418 1.00 0.00 C ATOM 147 CD2 LEU A 10 2.018 3.954 9.105 1.00 0.00 C ATOM 0 H LEU A 10 -0.242 3.772 5.215 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.574 4.614 7.980 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.628 5.575 6.073 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.364 6.156 7.705 1.00 0.00 H new ATOM 0 HG LEU A 10 2.052 3.275 7.056 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.372 3.888 7.800 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.894 4.816 6.358 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.858 5.584 7.963 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.705 3.185 9.458 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.195 4.879 9.654 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.991 3.626 9.268 1.00 0.00 H new ATOM 159 N ASP A 11 -1.638 5.713 5.225 1.00 0.00 N ATOM 160 CA ASP A 11 -2.217 6.768 4.369 1.00 0.00 C ATOM 161 C ASP A 11 -2.627 6.194 2.997 1.00 0.00 C ATOM 162 O ASP A 11 -1.881 5.374 2.481 1.00 0.00 O ATOM 163 CB ASP A 11 -1.191 7.883 4.109 1.00 0.00 C ATOM 164 CG ASP A 11 -1.808 9.278 4.168 1.00 0.00 C ATOM 165 OD1 ASP A 11 -2.292 9.686 5.221 1.00 0.00 O ATOM 166 OD2 ASP A 11 -1.773 9.995 3.008 1.00 0.00 O ATOM 0 H ASP A 11 -1.768 4.773 4.852 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.087 7.164 4.894 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.390 7.813 4.845 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.737 7.732 3.129 1.00 0.00 H new ATOM 172 N PRO A 12 -3.725 6.648 2.356 1.00 0.00 N ATOM 173 CA PRO A 12 -4.285 6.106 1.110 1.00 0.00 C ATOM 174 C PRO A 12 -3.326 5.604 0.046 1.00 0.00 C ATOM 175 O PRO A 12 -3.623 4.542 -0.501 1.00 0.00 O ATOM 176 CB PRO A 12 -5.178 7.227 0.582 1.00 0.00 C ATOM 177 CG PRO A 12 -5.764 7.799 1.866 1.00 0.00 C ATOM 178 CD PRO A 12 -4.621 7.676 2.871 1.00 0.00 C ATOM 0 HA PRO A 12 -4.801 5.176 1.350 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.610 7.973 0.025 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.952 6.851 -0.087 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.074 8.836 1.737 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.643 7.241 2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.098 8.626 2.982 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.999 7.403 3.856 1.00 0.00 H new ATOM 186 N ARG A 13 -2.216 6.269 -0.288 1.00 0.00 N ATOM 187 CA ARG A 13 -1.281 5.513 -1.107 1.00 0.00 C ATOM 188 C ARG A 13 0.166 5.848 -0.772 1.00 0.00 C ATOM 189 O ARG A 13 1.040 5.948 -1.631 1.00 0.00 O ATOM 190 CB ARG A 13 -1.631 5.645 -2.604 1.00 0.00 C ATOM 191 CG ARG A 13 -3.001 6.258 -2.953 1.00 0.00 C ATOM 192 CD ARG A 13 -3.139 6.442 -4.471 1.00 0.00 C ATOM 193 NE ARG A 13 -2.162 7.392 -5.005 1.00 0.00 N ATOM 194 CZ ARG A 13 -2.327 8.725 -5.012 1.00 0.00 C ATOM 195 NH1 ARG A 13 -3.339 9.310 -4.354 1.00 0.00 N ATOM 196 NH2 ARG A 13 -1.466 9.476 -5.700 1.00 0.00 N ATOM 0 H ARG A 13 -1.963 7.224 -0.036 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.385 4.455 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.859 6.249 -3.080 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.580 4.653 -3.052 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.799 5.613 -2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.113 7.220 -2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.013 5.478 -4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.146 6.790 -4.703 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.299 7.017 -5.398 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.005 8.740 -3.833 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.442 10.325 -4.375 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.699 9.036 -6.209 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.575 10.490 -5.718 1.00 0.00 H new ATOM 210 N VAL A 14 0.402 5.837 0.541 1.00 0.00 N ATOM 211 CA VAL A 14 1.705 5.511 1.103 1.00 0.00 C ATOM 212 C VAL A 14 2.053 4.063 0.728 1.00 0.00 C ATOM 213 O VAL A 14 3.213 3.669 0.688 1.00 0.00 O ATOM 214 CB VAL A 14 1.643 5.672 2.610 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.866 4.527 3.237 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.059 5.687 3.180 1.00 0.00 C ATOM 0 H VAL A 14 -0.307 6.054 1.241 1.00 0.00 H new ATOM 0 HA VAL A 14 2.474 6.176 0.709 1.00 0.00 H new ATOM 0 HB VAL A 14 1.138 6.611 2.839 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.832 4.659 4.318 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.149 4.516 2.841 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.357 3.583 3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.014 5.803 4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.560 4.750 2.936 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.616 6.519 2.749 1.00 0.00 H new ATOM 226 N ARG A 15 0.997 3.280 0.488 1.00 0.00 N ATOM 227 CA ARG A 15 0.997 1.842 0.364 1.00 0.00 C ATOM 228 C ARG A 15 1.987 1.406 -0.730 1.00 0.00 C ATOM 229 O ARG A 15 2.757 0.478 -0.501 1.00 0.00 O ATOM 230 CB ARG A 15 -0.443 1.364 0.120 1.00 0.00 C ATOM 231 CG ARG A 15 -1.148 1.875 -1.129 1.00 0.00 C ATOM 232 CD ARG A 15 -1.774 0.658 -1.797 1.00 0.00 C ATOM 233 NE ARG A 15 -2.298 0.894 -3.140 1.00 0.00 N ATOM 234 CZ ARG A 15 -3.182 1.806 -3.584 1.00 0.00 C ATOM 235 NH1 ARG A 15 -3.755 2.708 -2.777 1.00 0.00 N ATOM 236 NH2 ARG A 15 -3.507 1.810 -4.883 1.00 0.00 N ATOM 0 H ARG A 15 0.063 3.673 0.369 1.00 0.00 H new ATOM 0 HA ARG A 15 1.342 1.370 1.284 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.434 0.275 0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.043 1.647 0.985 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.909 2.611 -0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.443 2.366 -1.799 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.027 -0.134 -1.848 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.584 0.292 -1.166 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.935 0.266 -3.857 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.526 2.721 -1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.420 3.382 -3.156 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.086 1.130 -5.516 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.175 2.493 -5.239 1.00 0.00 H new ATOM 250 N GLY A 16 2.038 2.111 -1.872 1.00 0.00 N ATOM 251 CA GLY A 16 2.993 1.865 -2.951 1.00 0.00 C ATOM 252 C GLY A 16 4.455 1.951 -2.486 1.00 0.00 C ATOM 253 O GLY A 16 5.299 1.216 -2.995 1.00 0.00 O ATOM 0 H GLY A 16 1.401 2.883 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.809 0.878 -3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.827 2.589 -3.748 1.00 0.00 H new ATOM 257 N LEU A 17 4.754 2.817 -1.508 1.00 0.00 N ATOM 258 CA LEU A 17 6.051 2.964 -0.863 1.00 0.00 C ATOM 259 C LEU A 17 6.276 1.924 0.223 1.00 0.00 C ATOM 260 O LEU A 17 7.112 2.165 1.095 1.00 0.00 O ATOM 261 CB LEU A 17 6.153 4.369 -0.233 1.00 0.00 C ATOM 262 CG LEU A 17 7.196 5.294 -0.857 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.229 6.525 0.047 1.00 0.00 C ATOM 264 CD2 LEU A 17 8.600 4.673 -0.907 1.00 0.00 C ATOM 0 H LEU A 17 4.059 3.462 -1.132 1.00 0.00 H new ATOM 0 HA LEU A 17 6.814 2.823 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.178 4.851 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.379 4.257 0.827 1.00 0.00 H new ATOM 0 HG LEU A 17 6.926 5.512 -1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.958 7.239 -0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.243 6.988 0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.510 6.227 1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.295 5.380 -1.361 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.930 4.439 0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.573 3.759 -1.500 1.00 0.00 H new ATOM 276 N TYR A 18 5.571 0.784 0.203 1.00 0.00 N ATOM 277 CA TYR A 18 5.572 -0.006 1.424 1.00 0.00 C ATOM 278 C TYR A 18 5.510 -1.499 1.147 1.00 0.00 C ATOM 279 O TYR A 18 5.124 -2.279 2.017 1.00 0.00 O ATOM 280 CB TYR A 18 4.374 0.483 2.255 1.00 0.00 C ATOM 281 CG TYR A 18 4.782 0.974 3.623 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.769 0.280 4.344 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.607 2.348 3.845 1.00 0.00 C ATOM 284 CE1 TYR A 18 6.636 0.980 5.199 1.00 0.00 C ATOM 285 CE2 TYR A 18 5.486 3.057 4.674 1.00 0.00 C ATOM 286 CZ TYR A 18 6.496 2.370 5.368 1.00 0.00 C ATOM 287 OH TYR A 18 7.348 3.054 6.183 1.00 0.00 O ATOM 0 H TYR A 18 5.034 0.416 -0.582 1.00 0.00 H new ATOM 0 HA TYR A 18 6.505 0.132 1.971 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.868 1.287 1.720 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.655 -0.329 2.363 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.861 -0.791 4.241 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.785 2.865 3.372 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.413 0.449 5.729 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.388 4.127 4.779 1.00 0.00 H new ATOM 0 HH TYR A 18 7.109 4.004 6.183 1.00 0.00 H new ATOM 297 N PHE A 19 5.987 -1.898 -0.031 1.00 0.00 N ATOM 298 CA PHE A 19 6.221 -3.282 -0.358 1.00 0.00 C ATOM 299 C PHE A 19 7.607 -3.424 -1.001 1.00 0.00 C ATOM 300 O PHE A 19 7.710 -3.628 -2.209 1.00 0.00 O ATOM 301 CB PHE A 19 5.079 -3.765 -1.270 1.00 0.00 C ATOM 302 CG PHE A 19 3.736 -3.069 -1.094 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.910 -3.358 0.011 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.276 -2.172 -2.079 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.587 -2.898 0.033 1.00 0.00 C ATOM 306 CE2 PHE A 19 1.935 -1.765 -2.089 1.00 0.00 C ATOM 307 CZ PHE A 19 1.092 -2.134 -1.035 1.00 0.00 C ATOM 0 H PHE A 19 6.221 -1.253 -0.786 1.00 0.00 H new ATOM 0 HA PHE A 19 6.222 -3.911 0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.394 -3.644 -2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.936 -4.833 -1.103 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.296 -3.933 0.839 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.958 -1.798 -2.828 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.948 -3.131 0.872 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.554 -1.170 -2.906 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.056 -1.830 -1.043 1.00 0.00 H new ATOM 317 N PRO A 20 8.687 -3.324 -0.199 1.00 0.00 N ATOM 318 CA PRO A 20 10.060 -3.522 -0.653 1.00 0.00 C ATOM 319 C PRO A 20 10.226 -4.820 -1.449 1.00 0.00 C ATOM 320 O PRO A 20 9.848 -5.892 -0.979 1.00 0.00 O ATOM 321 CB PRO A 20 10.916 -3.536 0.617 1.00 0.00 C ATOM 322 CG PRO A 20 10.137 -2.633 1.565 1.00 0.00 C ATOM 323 CD PRO A 20 8.679 -2.903 1.199 1.00 0.00 C ATOM 0 HA PRO A 20 10.361 -2.728 -1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 20 11.026 -4.543 1.018 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.920 -3.155 0.431 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.340 -2.876 2.608 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.398 -1.584 1.425 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.253 -3.677 1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.071 -2.009 1.334 1.00 0.00 H new ATOM 331 N ALA A 21 10.796 -4.715 -2.655 1.00 0.00 N ATOM 332 CA ALA A 21 11.009 -5.835 -3.562 1.00 0.00 C ATOM 333 C ALA A 21 12.325 -6.530 -3.211 1.00 0.00 C ATOM 334 O ALA A 21 13.259 -6.577 -4.010 1.00 0.00 O ATOM 335 CB ALA A 21 11.022 -5.306 -4.996 1.00 0.00 C ATOM 0 H ALA A 21 11.127 -3.826 -3.030 1.00 0.00 H new ATOM 0 HA ALA A 21 10.207 -6.567 -3.467 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.181 -6.133 -5.688 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.068 -4.827 -5.216 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.827 -4.580 -5.109 1.00 0.00 H new