USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0657 X(o=-0.066,f=-0.068) USER MOD Single : A 9 TYR OH : rot 130:sc= -1.54 USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.28 USER MOD Single : A 18 SER OG : rot 44:sc= -1.16 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.932 2.728 -2.179 1.00 0.00 N ATOM 2 CA GLY A 1 -1.313 3.740 -3.148 1.00 0.00 C ATOM 3 C GLY A 1 -1.167 3.214 -4.577 1.00 0.00 C ATOM 4 O GLY A 1 -2.144 2.776 -5.184 1.00 0.00 O ATOM 0 H3 GLY A 1 -1.040 3.110 -1.218 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.344 4.046 -2.973 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.691 4.626 -3.018 1.00 0.00 H new ATOM 8 N GLY A 2 0.060 3.275 -5.073 1.00 0.00 N ATOM 9 CA GLY A 2 0.347 2.809 -6.419 1.00 0.00 C ATOM 10 C GLY A 2 1.677 3.373 -6.922 1.00 0.00 C ATOM 11 O GLY A 2 1.822 4.584 -7.082 1.00 0.00 O ATOM 0 H GLY A 2 0.867 3.640 -4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.382 1.720 -6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.457 3.109 -7.091 1.00 0.00 H new ATOM 15 N ALA A 3 2.616 2.467 -7.159 1.00 0.00 N ATOM 16 CA ALA A 3 3.929 2.859 -7.641 1.00 0.00 C ATOM 17 C ALA A 3 4.500 3.944 -6.725 1.00 0.00 C ATOM 18 O ALA A 3 4.710 5.077 -7.155 1.00 0.00 O ATOM 19 CB ALA A 3 3.822 3.320 -9.096 1.00 0.00 C ATOM 0 H ALA A 3 2.493 1.463 -7.026 1.00 0.00 H new ATOM 0 HA ALA A 3 4.616 2.013 -7.617 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.807 3.614 -9.458 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.439 2.504 -9.709 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.143 4.171 -9.159 1.00 0.00 H new ATOM 25 N GLY A 4 4.737 3.558 -5.480 1.00 0.00 N ATOM 26 CA GLY A 4 5.280 4.485 -4.500 1.00 0.00 C ATOM 27 C GLY A 4 6.591 3.956 -3.915 1.00 0.00 C ATOM 28 O GLY A 4 7.405 3.375 -4.631 1.00 0.00 O ATOM 0 H GLY A 4 4.563 2.617 -5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.451 5.455 -4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.556 4.639 -3.700 1.00 0.00 H new ATOM 32 N HIS A 5 6.755 4.176 -2.619 1.00 0.00 N ATOM 33 CA HIS A 5 7.953 3.730 -1.929 1.00 0.00 C ATOM 34 C HIS A 5 7.562 2.976 -0.656 1.00 0.00 C ATOM 35 O HIS A 5 8.078 1.891 -0.390 1.00 0.00 O ATOM 36 CB HIS A 5 8.894 4.906 -1.657 1.00 0.00 C ATOM 37 CG HIS A 5 9.080 5.829 -2.838 1.00 0.00 C ATOM 38 ND1 HIS A 5 9.645 5.415 -4.032 1.00 0.00 N ATOM 39 CD2 HIS A 5 8.771 7.148 -2.995 1.00 0.00 C ATOM 40 CE1 HIS A 5 9.670 6.445 -4.863 1.00 0.00 C ATOM 41 NE2 HIS A 5 9.129 7.520 -4.218 1.00 0.00 N ATOM 0 H HIS A 5 6.077 4.658 -2.028 1.00 0.00 H new ATOM 0 HA HIS A 5 8.506 3.038 -2.564 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.506 5.482 -0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 5 9.867 4.518 -1.356 1.00 0.00 H new ATOM 0 HD2 HIS A 5 8.313 7.782 -2.251 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.051 6.437 -5.873 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.018 8.455 -4.611 1.00 0.00 H new ATOM 49 N VAL A 6 6.655 3.581 0.096 1.00 0.00 N ATOM 50 CA VAL A 6 6.189 2.981 1.335 1.00 0.00 C ATOM 51 C VAL A 6 4.908 2.190 1.062 1.00 0.00 C ATOM 52 O VAL A 6 4.070 2.613 0.268 1.00 0.00 O ATOM 53 CB VAL A 6 6.009 4.060 2.404 1.00 0.00 C ATOM 54 CG1 VAL A 6 5.309 3.495 3.641 1.00 0.00 C ATOM 55 CG2 VAL A 6 7.352 4.693 2.775 1.00 0.00 C ATOM 0 H VAL A 6 6.230 4.481 -0.128 1.00 0.00 H new ATOM 0 HA VAL A 6 6.928 2.280 1.722 1.00 0.00 H new ATOM 0 HB VAL A 6 5.374 4.842 1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.194 4.283 4.385 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.327 3.114 3.361 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.907 2.685 4.059 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.196 5.457 3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.021 3.925 3.163 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.796 5.149 1.890 1.00 0.00 H new ATOM 65 N PRO A 7 4.794 1.026 1.755 1.00 0.00 N ATOM 66 CA PRO A 7 3.629 0.172 1.597 1.00 0.00 C ATOM 67 C PRO A 7 2.415 0.759 2.317 1.00 0.00 C ATOM 68 O PRO A 7 2.468 1.019 3.519 1.00 0.00 O ATOM 69 CB PRO A 7 4.053 -1.179 2.152 1.00 0.00 C ATOM 70 CG PRO A 7 5.270 -0.909 3.020 1.00 0.00 C ATOM 71 CD PRO A 7 5.766 0.493 2.705 1.00 0.00 C ATOM 0 HA PRO A 7 3.314 0.080 0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.250 -1.631 2.734 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.293 -1.874 1.347 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.012 -0.994 4.076 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.051 -1.644 2.822 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.817 1.106 3.605 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.768 0.471 2.276 1.00 0.00 H new ATOM 79 N GLU A 8 1.350 0.955 1.554 1.00 0.00 N ATOM 80 CA GLU A 8 0.125 1.507 2.105 1.00 0.00 C ATOM 81 C GLU A 8 -0.780 0.386 2.619 1.00 0.00 C ATOM 82 O GLU A 8 -2.003 0.501 2.575 1.00 0.00 O ATOM 83 CB GLU A 8 -0.603 2.367 1.069 1.00 0.00 C ATOM 84 CG GLU A 8 -1.097 1.515 -0.102 1.00 0.00 C ATOM 85 CD GLU A 8 -1.735 2.387 -1.185 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.853 2.888 -0.997 1.00 0.00 O ATOM 0 H GLU A 8 1.310 0.741 0.557 1.00 0.00 H new ATOM 0 HA GLU A 8 0.386 2.150 2.945 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.448 2.871 1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.067 3.144 0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.263 0.955 -0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.823 0.785 0.256 1.00 0.00 H new ATOM 93 N TYR A 9 -0.142 -0.673 3.096 1.00 0.00 N ATOM 94 CA TYR A 9 -0.875 -1.815 3.618 1.00 0.00 C ATOM 95 C TYR A 9 -1.406 -1.528 5.024 1.00 0.00 C ATOM 96 O TYR A 9 -0.746 -1.829 6.016 1.00 0.00 O ATOM 97 CB TYR A 9 0.133 -2.964 3.693 1.00 0.00 C ATOM 98 CG TYR A 9 0.414 -3.634 2.346 1.00 0.00 C ATOM 99 CD1 TYR A 9 1.205 -2.998 1.410 1.00 0.00 C ATOM 100 CD2 TYR A 9 -0.123 -4.873 2.067 1.00 0.00 C ATOM 101 CE1 TYR A 9 1.469 -3.629 0.143 1.00 0.00 C ATOM 102 CE2 TYR A 9 0.139 -5.504 0.800 1.00 0.00 C ATOM 103 CZ TYR A 9 0.923 -4.850 -0.100 1.00 0.00 C ATOM 104 OH TYR A 9 1.172 -5.447 -1.297 1.00 0.00 O ATOM 0 H TYR A 9 0.873 -0.765 3.132 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.728 -2.047 2.981 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.070 -2.586 4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.239 -3.715 4.390 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.626 -2.027 1.628 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.741 -5.371 2.800 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.087 -3.143 -0.598 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.277 -6.474 0.569 1.00 0.00 H new ATOM 0 HH TYR A 9 1.476 -6.367 -1.147 1.00 0.00 H new ATOM 114 N PHE A 10 -2.598 -0.949 5.064 1.00 0.00 N ATOM 115 CA PHE A 10 -3.227 -0.618 6.330 1.00 0.00 C ATOM 116 C PHE A 10 -4.467 -1.483 6.571 1.00 0.00 C ATOM 117 O PHE A 10 -4.920 -1.624 7.705 1.00 0.00 O ATOM 118 CB PHE A 10 -3.653 0.849 6.249 1.00 0.00 C ATOM 119 CG PHE A 10 -4.090 1.294 4.852 1.00 0.00 C ATOM 120 CD1 PHE A 10 -5.202 0.753 4.283 1.00 0.00 C ATOM 121 CD2 PHE A 10 -3.368 2.228 4.178 1.00 0.00 C ATOM 122 CE1 PHE A 10 -5.607 1.166 2.986 1.00 0.00 C ATOM 123 CE2 PHE A 10 -3.773 2.640 2.882 1.00 0.00 C ATOM 124 CZ PHE A 10 -4.884 2.102 2.313 1.00 0.00 C ATOM 0 H PHE A 10 -3.144 -0.701 4.239 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.529 -0.795 7.148 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.474 1.017 6.946 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.824 1.476 6.576 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.776 0.010 4.817 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.485 2.657 4.629 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.489 0.737 2.534 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.198 3.382 2.347 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.193 2.417 1.327 1.00 0.00 H new ATOM 134 N VAL A 11 -4.979 -2.041 5.483 1.00 0.00 N ATOM 135 CA VAL A 11 -6.157 -2.888 5.561 1.00 0.00 C ATOM 136 C VAL A 11 -5.732 -4.309 5.938 1.00 0.00 C ATOM 137 O VAL A 11 -4.622 -4.734 5.621 1.00 0.00 O ATOM 138 CB VAL A 11 -6.934 -2.827 4.244 1.00 0.00 C ATOM 139 CG1 VAL A 11 -7.828 -4.056 4.077 1.00 0.00 C ATOM 140 CG2 VAL A 11 -7.751 -1.536 4.150 1.00 0.00 C ATOM 0 H VAL A 11 -4.600 -1.923 4.544 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.833 -2.532 6.338 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.212 -2.827 3.428 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.369 -3.987 3.133 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.213 -4.956 4.078 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.540 -4.102 4.901 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.294 -1.517 3.205 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.460 -1.493 4.977 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.082 -0.677 4.201 1.00 0.00 H new ATOM 150 N GLY A 12 -6.640 -5.005 6.609 1.00 0.00 N ATOM 151 CA GLY A 12 -6.373 -6.369 7.032 1.00 0.00 C ATOM 152 C GLY A 12 -6.245 -7.302 5.827 1.00 0.00 C ATOM 153 O GLY A 12 -5.309 -8.097 5.750 1.00 0.00 O ATOM 0 H GLY A 12 -7.560 -4.650 6.869 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.455 -6.398 7.618 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.177 -6.716 7.681 1.00 0.00 H new ATOM 157 N ILE A 13 -7.199 -7.175 4.916 1.00 0.00 N ATOM 158 CA ILE A 13 -7.204 -7.998 3.719 1.00 0.00 C ATOM 159 C ILE A 13 -5.968 -7.672 2.876 1.00 0.00 C ATOM 160 O ILE A 13 -4.911 -7.351 3.417 1.00 0.00 O ATOM 161 CB ILE A 13 -8.524 -7.834 2.962 1.00 0.00 C ATOM 162 CG1 ILE A 13 -8.552 -6.515 2.188 1.00 0.00 C ATOM 163 CG2 ILE A 13 -9.718 -7.969 3.909 1.00 0.00 C ATOM 164 CD1 ILE A 13 -9.157 -6.710 0.796 1.00 0.00 C ATOM 0 H ILE A 13 -7.973 -6.515 4.983 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.142 -9.054 3.982 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.601 -8.638 2.230 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.133 -5.777 2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.540 -6.121 2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -10.644 -7.848 3.347 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.703 -8.954 4.376 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.659 -7.201 4.680 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.165 -5.757 0.266 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -8.560 -7.431 0.237 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.177 -7.081 0.892 1.00 0.00 H new ATOM 176 N GLY A 14 -6.143 -7.766 1.566 1.00 0.00 N ATOM 177 CA GLY A 14 -5.056 -7.487 0.645 1.00 0.00 C ATOM 178 C GLY A 14 -5.496 -6.499 -0.439 1.00 0.00 C ATOM 179 O GLY A 14 -5.273 -6.734 -1.626 1.00 0.00 O ATOM 0 H GLY A 14 -7.022 -8.032 1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.207 -7.078 1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.720 -8.415 0.182 1.00 0.00 H new ATOM 183 N THR A 15 -6.113 -5.416 0.008 1.00 0.00 N ATOM 184 CA THR A 15 -6.586 -4.392 -0.908 1.00 0.00 C ATOM 185 C THR A 15 -5.457 -3.420 -1.252 1.00 0.00 C ATOM 186 O THR A 15 -5.186 -3.167 -2.425 1.00 0.00 O ATOM 187 CB THR A 15 -7.801 -3.713 -0.272 1.00 0.00 C ATOM 188 OG1 THR A 15 -8.894 -4.114 -1.093 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.763 -2.190 -0.419 1.00 0.00 C ATOM 0 H THR A 15 -6.297 -5.225 0.993 1.00 0.00 H new ATOM 0 HA THR A 15 -6.898 -4.826 -1.858 1.00 0.00 H new ATOM 0 HB THR A 15 -7.851 -3.975 0.785 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.723 -3.719 -0.750 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.647 -1.757 0.049 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.868 -1.800 0.066 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.747 -1.927 -1.477 1.00 0.00 H new ATOM 197 N PRO A 16 -4.811 -2.888 -0.180 1.00 0.00 N ATOM 198 CA PRO A 16 -3.717 -1.948 -0.356 1.00 0.00 C ATOM 199 C PRO A 16 -2.444 -2.668 -0.808 1.00 0.00 C ATOM 200 O PRO A 16 -1.459 -2.717 -0.073 1.00 0.00 O ATOM 201 CB PRO A 16 -3.564 -1.264 0.993 1.00 0.00 C ATOM 202 CG PRO A 16 -4.261 -2.165 1.998 1.00 0.00 C ATOM 203 CD PRO A 16 -5.104 -3.164 1.223 1.00 0.00 C ATOM 0 HA PRO A 16 -3.914 -1.216 -1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.512 -1.134 1.248 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.014 -0.271 0.981 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.529 -2.683 2.618 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.887 -1.576 2.668 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.845 -4.189 1.487 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.165 -3.038 1.438 1.00 0.00 H new ATOM 211 N ILE A 17 -2.506 -3.208 -2.016 1.00 0.00 N ATOM 212 CA ILE A 17 -1.372 -3.923 -2.576 1.00 0.00 C ATOM 213 C ILE A 17 -0.539 -2.963 -3.428 1.00 0.00 C ATOM 214 O ILE A 17 -0.323 -3.208 -4.614 1.00 0.00 O ATOM 215 CB ILE A 17 -1.841 -5.167 -3.333 1.00 0.00 C ATOM 216 CG1 ILE A 17 -2.877 -5.945 -2.519 1.00 0.00 C ATOM 217 CG2 ILE A 17 -0.655 -6.043 -3.738 1.00 0.00 C ATOM 218 CD1 ILE A 17 -2.349 -6.258 -1.117 1.00 0.00 C ATOM 0 H ILE A 17 -3.325 -3.165 -2.623 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.724 -4.289 -1.780 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.330 -4.843 -4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.797 -5.365 -2.444 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.127 -6.873 -3.033 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.017 -6.920 -4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.014 -5.474 -4.383 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.116 -6.360 -2.846 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.104 -6.811 -0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.443 -6.859 -1.195 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.123 -5.327 -0.597 1.00 0.00 H new ATOM 230 N SER A 18 -0.095 -1.889 -2.791 1.00 0.00 N ATOM 231 CA SER A 18 0.708 -0.891 -3.475 1.00 0.00 C ATOM 232 C SER A 18 1.474 -0.046 -2.456 1.00 0.00 C ATOM 233 O SER A 18 1.364 -0.270 -1.251 1.00 0.00 O ATOM 234 CB SER A 18 -0.162 0.004 -4.360 1.00 0.00 C ATOM 235 OG SER A 18 -0.031 -0.321 -5.741 1.00 0.00 O ATOM 0 H SER A 18 -0.277 -1.689 -1.808 1.00 0.00 H new ATOM 0 HA SER A 18 1.421 -1.408 -4.117 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.206 -0.096 -4.062 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.116 1.047 -4.205 1.00 0.00 H new ATOM 0 HG SER A 18 -0.058 -1.294 -5.852 1.00 0.00 H new ATOM 241 N PHE A 19 2.232 0.908 -2.975 1.00 0.00 N ATOM 242 CA PHE A 19 3.015 1.788 -2.125 1.00 0.00 C ATOM 243 C PHE A 19 2.764 3.255 -2.475 1.00 0.00 C ATOM 244 O PHE A 19 2.578 3.596 -3.642 1.00 0.00 O ATOM 245 CB PHE A 19 4.489 1.460 -2.379 1.00 0.00 C ATOM 246 CG PHE A 19 4.744 0.002 -2.764 1.00 0.00 C ATOM 247 CD1 PHE A 19 4.732 -0.966 -1.808 1.00 0.00 C ATOM 248 CD2 PHE A 19 4.985 -0.327 -4.062 1.00 0.00 C ATOM 249 CE1 PHE A 19 4.969 -2.319 -2.166 1.00 0.00 C ATOM 250 CE2 PHE A 19 5.222 -1.680 -4.418 1.00 0.00 C ATOM 251 CZ PHE A 19 5.210 -2.648 -3.464 1.00 0.00 C ATOM 0 H PHE A 19 2.321 1.091 -3.975 1.00 0.00 H new ATOM 0 HA PHE A 19 2.739 1.639 -1.081 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.863 2.106 -3.174 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.063 1.694 -1.482 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.542 -0.705 -0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.996 0.441 -4.821 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.958 -3.088 -1.408 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.412 -1.941 -5.449 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.392 -3.677 -3.736 1.00 0.00 H new ATOM 261 N TYR A 20 2.765 4.085 -1.442 1.00 0.00 N ATOM 262 CA TYR A 20 2.540 5.510 -1.626 1.00 0.00 C ATOM 263 C TYR A 20 3.793 6.313 -1.274 1.00 0.00 C ATOM 264 O TYR A 20 4.803 5.746 -0.859 1.00 0.00 O ATOM 265 CB TYR A 20 1.418 5.887 -0.656 1.00 0.00 C ATOM 266 CG TYR A 20 1.886 6.104 0.784 1.00 0.00 C ATOM 267 CD1 TYR A 20 2.140 5.018 1.597 1.00 0.00 C ATOM 268 CD2 TYR A 20 2.055 7.384 1.269 1.00 0.00 C ATOM 269 CE1 TYR A 20 2.581 5.222 2.954 1.00 0.00 C ATOM 270 CE2 TYR A 20 2.496 7.588 2.625 1.00 0.00 C ATOM 271 CZ TYR A 20 2.738 6.497 3.400 1.00 0.00 C ATOM 272 OH TYR A 20 3.154 6.689 4.681 1.00 0.00 O ATOM 0 H TYR A 20 2.918 3.799 -0.475 1.00 0.00 H new ATOM 0 HA TYR A 20 2.288 5.728 -2.664 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.935 6.798 -1.011 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.663 5.101 -0.667 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.008 4.016 1.217 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.857 8.233 0.632 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.782 4.382 3.602 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.631 8.585 3.017 1.00 0.00 H new ATOM 0 HH TYR A 20 3.223 7.650 4.862 1.00 0.00 H new ATOM 282 N GLY A 21 3.687 7.622 -1.454 1.00 0.00 N ATOM 283 CA GLY A 21 4.801 8.510 -1.160 1.00 0.00 C ATOM 284 C GLY A 21 4.902 9.625 -2.203 1.00 0.00 C ATOM 285 O GLY A 21 4.128 9.657 -3.158 1.00 0.00 O ATOM 0 H GLY A 21 2.848 8.089 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.673 8.945 -0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.730 7.940 -1.140 1.00 0.00 H new