USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 138 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -167:sc= -0.0983 (180deg=-0.202) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 9 TYR OH : rot 150:sc= -0.261 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 0:sc= 0.388 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.655 2.589 -2.103 1.00 0.00 N ATOM 2 CA GLY A 1 -1.018 3.571 -3.111 1.00 0.00 C ATOM 3 C GLY A 1 -1.027 2.946 -4.507 1.00 0.00 C ATOM 4 O GLY A 1 -2.074 2.521 -4.994 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.867 2.967 -1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.002 3.981 -2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.313 4.402 -3.085 1.00 0.00 H new ATOM 8 N GLY A 2 0.151 2.911 -5.113 1.00 0.00 N ATOM 9 CA GLY A 2 0.291 2.344 -6.444 1.00 0.00 C ATOM 10 C GLY A 2 1.764 2.258 -6.850 1.00 0.00 C ATOM 11 O GLY A 2 2.298 1.164 -7.029 1.00 0.00 O ATOM 0 H GLY A 2 1.017 3.266 -4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.156 1.350 -6.469 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.253 2.956 -7.163 1.00 0.00 H new ATOM 15 N ALA A 3 2.378 3.423 -6.984 1.00 0.00 N ATOM 16 CA ALA A 3 3.778 3.493 -7.365 1.00 0.00 C ATOM 17 C ALA A 3 4.533 4.366 -6.361 1.00 0.00 C ATOM 18 O ALA A 3 5.018 5.441 -6.710 1.00 0.00 O ATOM 19 CB ALA A 3 3.891 4.020 -8.797 1.00 0.00 C ATOM 0 H ALA A 3 1.931 4.328 -6.835 1.00 0.00 H new ATOM 0 HA ALA A 3 4.231 2.502 -7.345 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.941 4.073 -9.083 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.363 3.349 -9.474 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.449 5.015 -8.855 1.00 0.00 H new ATOM 25 N GLY A 4 4.610 3.871 -5.135 1.00 0.00 N ATOM 26 CA GLY A 4 5.298 4.593 -4.077 1.00 0.00 C ATOM 27 C GLY A 4 6.520 3.813 -3.588 1.00 0.00 C ATOM 28 O GLY A 4 7.082 3.006 -4.326 1.00 0.00 O ATOM 0 H GLY A 4 4.207 2.978 -4.850 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.609 5.572 -4.442 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.615 4.765 -3.245 1.00 0.00 H new ATOM 32 N HIS A 5 6.896 4.084 -2.347 1.00 0.00 N ATOM 33 CA HIS A 5 8.042 3.419 -1.750 1.00 0.00 C ATOM 34 C HIS A 5 7.600 2.662 -0.497 1.00 0.00 C ATOM 35 O HIS A 5 8.005 1.519 -0.282 1.00 0.00 O ATOM 36 CB HIS A 5 9.167 4.419 -1.473 1.00 0.00 C ATOM 37 CG HIS A 5 9.558 5.251 -2.671 1.00 0.00 C ATOM 38 ND1 HIS A 5 9.409 6.626 -2.708 1.00 0.00 N ATOM 39 CD2 HIS A 5 10.094 4.888 -3.872 1.00 0.00 C ATOM 40 CE1 HIS A 5 9.838 7.061 -3.884 1.00 0.00 C ATOM 41 NE2 HIS A 5 10.262 5.982 -4.604 1.00 0.00 N ATOM 0 H HIS A 5 6.427 4.755 -1.738 1.00 0.00 H new ATOM 0 HA HIS A 5 8.448 2.688 -2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.858 5.084 -0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 5 10.043 3.876 -1.119 1.00 0.00 H new ATOM 0 HD2 HIS A 5 10.340 3.881 -4.175 1.00 0.00 H new ATOM 0 HE1 HIS A 5 9.850 8.089 -4.215 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.645 6.012 -5.549 1.00 0.00 H new ATOM 49 N VAL A 6 6.776 3.327 0.298 1.00 0.00 N ATOM 50 CA VAL A 6 6.274 2.731 1.525 1.00 0.00 C ATOM 51 C VAL A 6 4.991 1.955 1.223 1.00 0.00 C ATOM 52 O VAL A 6 4.175 2.391 0.412 1.00 0.00 O ATOM 53 CB VAL A 6 6.083 3.812 2.592 1.00 0.00 C ATOM 54 CG1 VAL A 6 5.160 4.922 2.088 1.00 0.00 C ATOM 55 CG2 VAL A 6 5.554 3.207 3.895 1.00 0.00 C ATOM 0 H VAL A 6 6.443 4.274 0.117 1.00 0.00 H new ATOM 0 HA VAL A 6 6.996 2.020 1.927 1.00 0.00 H new ATOM 0 HB VAL A 6 7.057 4.255 2.799 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.041 5.677 2.865 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.594 5.381 1.200 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.186 4.500 1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.427 3.995 4.637 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.594 2.725 3.709 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.264 2.469 4.268 1.00 0.00 H new ATOM 65 N PRO A 7 4.848 0.790 1.908 1.00 0.00 N ATOM 66 CA PRO A 7 3.678 -0.050 1.722 1.00 0.00 C ATOM 67 C PRO A 7 2.454 0.550 2.419 1.00 0.00 C ATOM 68 O PRO A 7 2.480 0.794 3.624 1.00 0.00 O ATOM 69 CB PRO A 7 4.074 -1.407 2.281 1.00 0.00 C ATOM 70 CG PRO A 7 5.276 -1.154 3.177 1.00 0.00 C ATOM 71 CD PRO A 7 5.794 0.243 2.878 1.00 0.00 C ATOM 0 HA PRO A 7 3.385 -0.135 0.676 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.254 -1.852 2.844 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.324 -2.102 1.479 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.995 -1.240 4.227 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.052 -1.897 2.993 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.832 0.853 3.781 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.805 0.212 2.471 1.00 0.00 H new ATOM 79 N GLU A 8 1.413 0.771 1.630 1.00 0.00 N ATOM 80 CA GLU A 8 0.183 1.338 2.157 1.00 0.00 C ATOM 81 C GLU A 8 -0.723 0.230 2.697 1.00 0.00 C ATOM 82 O GLU A 8 -1.940 0.278 2.523 1.00 0.00 O ATOM 83 CB GLU A 8 -0.539 2.166 1.091 1.00 0.00 C ATOM 84 CG GLU A 8 -0.949 1.293 -0.096 1.00 0.00 C ATOM 85 CD GLU A 8 -1.539 2.144 -1.223 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.695 2.584 -1.127 1.00 0.00 O ATOM 0 H GLU A 8 1.396 0.568 0.631 1.00 0.00 H new ATOM 0 HA GLU A 8 0.437 2.006 2.980 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.423 2.634 1.525 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.112 2.970 0.748 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.083 0.744 -0.465 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.681 0.553 0.228 1.00 0.00 H new ATOM 93 N TYR A 9 -0.095 -0.743 3.341 1.00 0.00 N ATOM 94 CA TYR A 9 -0.830 -1.861 3.908 1.00 0.00 C ATOM 95 C TYR A 9 -1.363 -1.517 5.301 1.00 0.00 C ATOM 96 O TYR A 9 -0.736 -1.846 6.307 1.00 0.00 O ATOM 97 CB TYR A 9 0.176 -3.008 4.029 1.00 0.00 C ATOM 98 CG TYR A 9 0.573 -3.630 2.688 1.00 0.00 C ATOM 99 CD1 TYR A 9 1.193 -2.858 1.726 1.00 0.00 C ATOM 100 CD2 TYR A 9 0.311 -4.963 2.441 1.00 0.00 C ATOM 101 CE1 TYR A 9 1.566 -3.444 0.466 1.00 0.00 C ATOM 102 CE2 TYR A 9 0.686 -5.548 1.181 1.00 0.00 C ATOM 103 CZ TYR A 9 1.295 -4.760 0.254 1.00 0.00 C ATOM 104 OH TYR A 9 1.649 -5.313 -0.937 1.00 0.00 O ATOM 0 H TYR A 9 0.914 -0.780 3.483 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.684 -2.117 3.281 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.073 -2.640 4.527 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.248 -3.784 4.667 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.398 -1.815 1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.175 -5.566 3.193 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.051 -2.851 -0.296 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.488 -6.590 0.976 1.00 0.00 H new ATOM 0 HH TYR A 9 1.853 -6.263 -0.809 1.00 0.00 H new ATOM 114 N PHE A 10 -2.513 -0.861 5.314 1.00 0.00 N ATOM 115 CA PHE A 10 -3.137 -0.468 6.567 1.00 0.00 C ATOM 116 C PHE A 10 -4.392 -1.301 6.838 1.00 0.00 C ATOM 117 O PHE A 10 -4.646 -1.694 7.975 1.00 0.00 O ATOM 118 CB PHE A 10 -3.536 1.002 6.427 1.00 0.00 C ATOM 119 CG PHE A 10 -4.202 1.342 5.092 1.00 0.00 C ATOM 120 CD1 PHE A 10 -3.439 1.686 4.019 1.00 0.00 C ATOM 121 CD2 PHE A 10 -5.556 1.302 4.978 1.00 0.00 C ATOM 122 CE1 PHE A 10 -4.057 2.001 2.781 1.00 0.00 C ATOM 123 CE2 PHE A 10 -6.175 1.618 3.740 1.00 0.00 C ATOM 124 CZ PHE A 10 -5.412 1.961 2.667 1.00 0.00 C ATOM 0 H PHE A 10 -3.030 -0.591 4.477 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.443 -0.624 7.393 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.217 1.262 7.238 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.647 1.622 6.546 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.363 1.719 4.110 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.161 1.030 5.830 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.451 2.273 1.929 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.251 1.586 3.650 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.882 2.201 1.725 1.00 0.00 H new ATOM 134 N VAL A 11 -5.142 -1.546 5.774 1.00 0.00 N ATOM 135 CA VAL A 11 -6.364 -2.325 5.883 1.00 0.00 C ATOM 136 C VAL A 11 -6.038 -3.807 5.686 1.00 0.00 C ATOM 137 O VAL A 11 -6.907 -4.592 5.310 1.00 0.00 O ATOM 138 CB VAL A 11 -7.406 -1.804 4.891 1.00 0.00 C ATOM 139 CG1 VAL A 11 -7.446 -2.672 3.631 1.00 0.00 C ATOM 140 CG2 VAL A 11 -8.789 -1.719 5.542 1.00 0.00 C ATOM 0 H VAL A 11 -4.927 -1.219 4.832 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.799 -2.218 6.877 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.112 -0.797 4.595 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.195 -2.280 2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.468 -2.659 3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.704 -3.696 3.902 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -9.511 -1.346 4.815 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.093 -2.709 5.880 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.749 -1.041 6.394 1.00 0.00 H new ATOM 150 N GLY A 12 -4.784 -4.144 5.949 1.00 0.00 N ATOM 151 CA GLY A 12 -4.334 -5.518 5.804 1.00 0.00 C ATOM 152 C GLY A 12 -5.013 -6.195 4.613 1.00 0.00 C ATOM 153 O GLY A 12 -4.883 -5.740 3.477 1.00 0.00 O ATOM 0 H GLY A 12 -4.066 -3.490 6.261 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.252 -5.538 5.670 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.552 -6.074 6.716 1.00 0.00 H new ATOM 157 N ILE A 13 -5.722 -7.274 4.911 1.00 0.00 N ATOM 158 CA ILE A 13 -6.421 -8.020 3.879 1.00 0.00 C ATOM 159 C ILE A 13 -5.589 -8.007 2.595 1.00 0.00 C ATOM 160 O ILE A 13 -4.365 -7.897 2.645 1.00 0.00 O ATOM 161 CB ILE A 13 -7.841 -7.479 3.697 1.00 0.00 C ATOM 162 CG1 ILE A 13 -7.832 -6.165 2.914 1.00 0.00 C ATOM 163 CG2 ILE A 13 -8.552 -7.339 5.045 1.00 0.00 C ATOM 164 CD1 ILE A 13 -9.187 -5.462 3.008 1.00 0.00 C ATOM 0 H ILE A 13 -5.827 -7.650 5.853 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.537 -9.063 4.174 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.408 -8.200 3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.051 -5.511 3.303 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.592 -6.362 1.869 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.559 -6.953 4.887 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.609 -8.314 5.529 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.995 -6.651 5.680 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.154 -4.531 2.443 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.962 -6.109 2.596 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -9.413 -5.245 4.052 1.00 0.00 H new ATOM 176 N GLY A 14 -6.288 -8.122 1.475 1.00 0.00 N ATOM 177 CA GLY A 14 -5.629 -8.126 0.180 1.00 0.00 C ATOM 178 C GLY A 14 -6.110 -6.958 -0.683 1.00 0.00 C ATOM 179 O GLY A 14 -6.346 -7.121 -1.880 1.00 0.00 O ATOM 0 H GLY A 14 -7.303 -8.213 1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.550 -8.061 0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.830 -9.068 -0.331 1.00 0.00 H new ATOM 183 N THR A 15 -6.240 -5.805 -0.044 1.00 0.00 N ATOM 184 CA THR A 15 -6.688 -4.610 -0.738 1.00 0.00 C ATOM 185 C THR A 15 -5.502 -3.698 -1.050 1.00 0.00 C ATOM 186 O THR A 15 -5.176 -3.473 -2.215 1.00 0.00 O ATOM 187 CB THR A 15 -7.761 -3.939 0.122 1.00 0.00 C ATOM 188 OG1 THR A 15 -8.990 -4.354 -0.468 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.769 -2.417 -0.034 1.00 0.00 C ATOM 0 H THR A 15 -6.043 -5.673 0.948 1.00 0.00 H new ATOM 0 HA THR A 15 -7.131 -4.856 -1.703 1.00 0.00 H new ATOM 0 HB THR A 15 -7.599 -4.196 1.169 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.739 -3.965 0.029 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.549 -1.991 0.597 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.801 -2.016 0.264 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.964 -2.159 -1.075 1.00 0.00 H new ATOM 197 N PRO A 16 -4.869 -3.184 0.039 1.00 0.00 N ATOM 198 CA PRO A 16 -3.724 -2.301 -0.108 1.00 0.00 C ATOM 199 C PRO A 16 -2.473 -3.087 -0.506 1.00 0.00 C ATOM 200 O PRO A 16 -1.700 -3.506 0.353 1.00 0.00 O ATOM 201 CB PRO A 16 -3.587 -1.609 1.239 1.00 0.00 C ATOM 202 CG PRO A 16 -4.362 -2.463 2.228 1.00 0.00 C ATOM 203 CD PRO A 16 -5.226 -3.429 1.433 1.00 0.00 C ATOM 0 HA PRO A 16 -3.856 -1.570 -0.906 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.540 -1.527 1.531 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.988 -0.596 1.200 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.679 -3.009 2.879 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.981 -1.837 2.870 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.028 -4.463 1.717 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.286 -3.248 1.608 1.00 0.00 H new ATOM 211 N ILE A 17 -2.313 -3.261 -1.810 1.00 0.00 N ATOM 212 CA ILE A 17 -1.170 -3.989 -2.333 1.00 0.00 C ATOM 213 C ILE A 17 -0.353 -3.064 -3.237 1.00 0.00 C ATOM 214 O ILE A 17 -0.131 -3.372 -4.408 1.00 0.00 O ATOM 215 CB ILE A 17 -1.623 -5.278 -3.021 1.00 0.00 C ATOM 216 CG1 ILE A 17 -2.778 -5.929 -2.256 1.00 0.00 C ATOM 217 CG2 ILE A 17 -0.449 -6.239 -3.212 1.00 0.00 C ATOM 218 CD1 ILE A 17 -3.448 -7.018 -3.098 1.00 0.00 C ATOM 0 H ILE A 17 -2.956 -2.910 -2.520 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.515 -4.303 -1.521 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.995 -5.024 -4.013 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.406 -6.360 -1.326 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.512 -5.171 -1.984 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.798 -7.147 -3.703 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.314 -5.764 -3.829 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.024 -6.492 -2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.265 -7.465 -2.532 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.840 -6.579 -4.015 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.717 -7.787 -3.347 1.00 0.00 H new ATOM 230 N SER A 18 0.072 -1.949 -2.662 1.00 0.00 N ATOM 231 CA SER A 18 0.860 -0.977 -3.402 1.00 0.00 C ATOM 232 C SER A 18 1.697 -0.137 -2.435 1.00 0.00 C ATOM 233 O SER A 18 1.631 -0.329 -1.222 1.00 0.00 O ATOM 234 CB SER A 18 -0.037 -0.073 -4.251 1.00 0.00 C ATOM 235 OG SER A 18 -0.748 -0.808 -5.244 1.00 0.00 O ATOM 0 H SER A 18 -0.114 -1.696 -1.691 1.00 0.00 H new ATOM 0 HA SER A 18 1.526 -1.517 -4.074 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.747 0.444 -3.605 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.571 0.692 -4.733 1.00 0.00 H new ATOM 0 HG SER A 18 -0.515 -1.758 -5.178 1.00 0.00 H new ATOM 241 N PHE A 19 2.467 0.776 -3.009 1.00 0.00 N ATOM 242 CA PHE A 19 3.316 1.645 -2.214 1.00 0.00 C ATOM 243 C PHE A 19 3.021 3.118 -2.507 1.00 0.00 C ATOM 244 O PHE A 19 2.656 3.471 -3.627 1.00 0.00 O ATOM 245 CB PHE A 19 4.763 1.339 -2.607 1.00 0.00 C ATOM 246 CG PHE A 19 5.125 -0.145 -2.542 1.00 0.00 C ATOM 247 CD1 PHE A 19 5.218 -0.770 -1.337 1.00 0.00 C ATOM 248 CD2 PHE A 19 5.355 -0.841 -3.687 1.00 0.00 C ATOM 249 CE1 PHE A 19 5.554 -2.148 -1.275 1.00 0.00 C ATOM 250 CE2 PHE A 19 5.690 -2.219 -3.626 1.00 0.00 C ATOM 251 CZ PHE A 19 5.783 -2.844 -2.421 1.00 0.00 C ATOM 0 H PHE A 19 2.520 0.932 -4.016 1.00 0.00 H new ATOM 0 HA PHE A 19 3.137 1.470 -1.153 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.938 1.701 -3.620 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.432 1.895 -1.950 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.036 -0.217 -0.427 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.283 -0.345 -4.644 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.628 -2.643 -0.318 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.871 -2.771 -4.536 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.039 -3.892 -2.374 1.00 0.00 H new ATOM 261 N TYR A 20 3.189 3.938 -1.480 1.00 0.00 N ATOM 262 CA TYR A 20 2.946 5.364 -1.613 1.00 0.00 C ATOM 263 C TYR A 20 4.225 6.165 -1.358 1.00 0.00 C ATOM 264 O TYR A 20 5.196 5.635 -0.823 1.00 0.00 O ATOM 265 CB TYR A 20 1.914 5.717 -0.539 1.00 0.00 C ATOM 266 CG TYR A 20 1.034 6.917 -0.894 1.00 0.00 C ATOM 267 CD1 TYR A 20 1.513 8.200 -0.717 1.00 0.00 C ATOM 268 CD2 TYR A 20 -0.239 6.718 -1.389 1.00 0.00 C ATOM 269 CE1 TYR A 20 0.685 9.330 -1.051 1.00 0.00 C ATOM 270 CE2 TYR A 20 -1.067 7.848 -1.721 1.00 0.00 C ATOM 271 CZ TYR A 20 -0.564 9.099 -1.537 1.00 0.00 C ATOM 272 OH TYR A 20 -1.346 10.166 -1.851 1.00 0.00 O ATOM 0 H TYR A 20 3.491 3.642 -0.552 1.00 0.00 H new ATOM 0 HA TYR A 20 2.601 5.603 -2.619 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.276 4.851 -0.364 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.434 5.925 0.396 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.508 8.356 -0.328 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.614 5.715 -1.527 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.048 10.339 -0.918 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.065 7.706 -2.108 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.211 9.850 -2.187 1.00 0.00 H new ATOM 282 N GLY A 21 4.180 7.430 -1.751 1.00 0.00 N ATOM 283 CA GLY A 21 5.323 8.309 -1.572 1.00 0.00 C ATOM 284 C GLY A 21 5.186 9.132 -0.290 1.00 0.00 C ATOM 285 O GLY A 21 4.955 8.579 0.785 1.00 0.00 O ATOM 0 H GLY A 21 3.371 7.867 -2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.238 7.718 -1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.411 8.976 -2.429 1.00 0.00 H new