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+ 168:sc= -0.234 (180deg=-0.246) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 137:sc= -0.839 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -24:sc= 0.515 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.076 2.397 -2.326 1.00 0.00 N ATOM 2 CA GLY A 1 -1.277 3.286 -3.457 1.00 0.00 C ATOM 3 C GLY A 1 -1.067 2.548 -4.780 1.00 0.00 C ATOM 4 O GLY A 1 -2.005 1.966 -5.326 1.00 0.00 O ATOM 0 H3 GLY A 1 -1.022 2.956 -1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.285 3.700 -3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.585 4.126 -3.391 1.00 0.00 H new ATOM 8 N GLY A 2 0.166 2.595 -5.260 1.00 0.00 N ATOM 9 CA GLY A 2 0.510 1.938 -6.508 1.00 0.00 C ATOM 10 C GLY A 2 2.024 1.755 -6.633 1.00 0.00 C ATOM 11 O GLY A 2 2.541 0.662 -6.414 1.00 0.00 O ATOM 0 H GLY A 2 0.941 3.079 -4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.017 0.967 -6.560 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.141 2.528 -7.347 1.00 0.00 H new ATOM 15 N ALA A 3 2.693 2.844 -6.985 1.00 0.00 N ATOM 16 CA ALA A 3 4.137 2.818 -7.141 1.00 0.00 C ATOM 17 C ALA A 3 4.769 3.812 -6.166 1.00 0.00 C ATOM 18 O ALA A 3 5.419 4.770 -6.583 1.00 0.00 O ATOM 19 CB ALA A 3 4.498 3.119 -8.597 1.00 0.00 C ATOM 0 H ALA A 3 2.261 3.750 -7.166 1.00 0.00 H new ATOM 0 HA ALA A 3 4.531 1.830 -6.905 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.581 3.100 -8.715 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.049 2.367 -9.246 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.121 4.105 -8.869 1.00 0.00 H new ATOM 25 N GLY A 4 4.557 3.552 -4.884 1.00 0.00 N ATOM 26 CA GLY A 4 5.098 4.412 -3.845 1.00 0.00 C ATOM 27 C GLY A 4 6.396 3.834 -3.276 1.00 0.00 C ATOM 28 O GLY A 4 6.882 2.808 -3.749 1.00 0.00 O ATOM 0 H GLY A 4 4.017 2.757 -4.541 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.286 5.406 -4.252 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.366 4.528 -3.046 1.00 0.00 H new ATOM 32 N HIS A 5 6.919 4.518 -2.270 1.00 0.00 N ATOM 33 CA HIS A 5 8.150 4.086 -1.631 1.00 0.00 C ATOM 34 C HIS A 5 7.822 3.207 -0.424 1.00 0.00 C ATOM 35 O HIS A 5 8.368 2.114 -0.279 1.00 0.00 O ATOM 36 CB HIS A 5 9.025 5.288 -1.269 1.00 0.00 C ATOM 37 CG HIS A 5 8.894 6.453 -2.221 1.00 0.00 C ATOM 38 ND1 HIS A 5 9.334 6.403 -3.532 1.00 0.00 N ATOM 39 CD2 HIS A 5 8.366 7.698 -2.039 1.00 0.00 C ATOM 40 CE1 HIS A 5 9.078 7.571 -4.103 1.00 0.00 C ATOM 41 NE2 HIS A 5 8.479 8.372 -3.176 1.00 0.00 N ATOM 0 H HIS A 5 6.513 5.369 -1.881 1.00 0.00 H new ATOM 0 HA HIS A 5 8.732 3.483 -2.327 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.767 5.623 -0.264 1.00 0.00 H new ATOM 0 HB3 HIS A 5 10.067 4.970 -1.241 1.00 0.00 H new ATOM 0 HD2 HIS A 5 7.930 8.071 -1.124 1.00 0.00 H new ATOM 0 HE1 HIS A 5 9.304 7.841 -5.124 1.00 0.00 H new ATOM 0 HE2 HIS A 5 8.169 9.331 -3.331 1.00 0.00 H new ATOM 49 N VAL A 6 6.930 3.716 0.414 1.00 0.00 N ATOM 50 CA VAL A 6 6.521 2.990 1.605 1.00 0.00 C ATOM 51 C VAL A 6 5.411 2.003 1.240 1.00 0.00 C ATOM 52 O VAL A 6 4.814 2.103 0.169 1.00 0.00 O ATOM 53 CB VAL A 6 6.110 3.974 2.701 1.00 0.00 C ATOM 54 CG1 VAL A 6 7.124 5.113 2.826 1.00 0.00 C ATOM 55 CG2 VAL A 6 4.703 4.520 2.448 1.00 0.00 C ATOM 0 H VAL A 6 6.479 4.623 0.292 1.00 0.00 H new ATOM 0 HA VAL A 6 7.353 2.409 2.003 1.00 0.00 H new ATOM 0 HB VAL A 6 6.096 3.433 3.647 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.807 5.798 3.613 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.103 4.703 3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.186 5.651 1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.435 5.217 3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.680 5.036 1.488 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.990 3.696 2.433 1.00 0.00 H new ATOM 65 N PRO A 7 5.163 1.046 2.173 1.00 0.00 N ATOM 66 CA PRO A 7 4.135 0.042 1.960 1.00 0.00 C ATOM 67 C PRO A 7 2.739 0.637 2.148 1.00 0.00 C ATOM 68 O PRO A 7 2.474 1.304 3.148 1.00 0.00 O ATOM 69 CB PRO A 7 4.451 -1.061 2.958 1.00 0.00 C ATOM 70 CG PRO A 7 5.356 -0.431 4.004 1.00 0.00 C ATOM 71 CD PRO A 7 5.852 0.896 3.452 1.00 0.00 C ATOM 0 HA PRO A 7 4.132 -0.348 0.942 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.540 -1.449 3.413 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.945 -1.900 2.469 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.813 -0.278 4.936 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.196 -1.089 4.229 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.617 1.719 4.127 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.934 0.891 3.321 1.00 0.00 H new ATOM 79 N GLU A 8 1.882 0.376 1.172 1.00 0.00 N ATOM 80 CA GLU A 8 0.520 0.878 1.217 1.00 0.00 C ATOM 81 C GLU A 8 -0.367 -0.066 2.032 1.00 0.00 C ATOM 82 O GLU A 8 -1.541 0.221 2.260 1.00 0.00 O ATOM 83 CB GLU A 8 -0.039 1.075 -0.193 1.00 0.00 C ATOM 84 CG GLU A 8 -1.519 1.464 -0.147 1.00 0.00 C ATOM 85 CD GLU A 8 -1.863 2.444 -1.271 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.799 3.245 -1.130 1.00 0.00 O ATOM 0 H GLU A 8 2.105 -0.177 0.345 1.00 0.00 H new ATOM 0 HA GLU A 8 0.528 1.851 1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.529 1.850 -0.708 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.082 0.157 -0.768 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.137 0.570 -0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.750 1.916 0.818 1.00 0.00 H new ATOM 93 N TYR A 9 0.229 -1.174 2.449 1.00 0.00 N ATOM 94 CA TYR A 9 -0.493 -2.162 3.233 1.00 0.00 C ATOM 95 C TYR A 9 -0.724 -1.664 4.662 1.00 0.00 C ATOM 96 O TYR A 9 0.031 -2.004 5.572 1.00 0.00 O ATOM 97 CB TYR A 9 0.404 -3.401 3.276 1.00 0.00 C ATOM 98 CG TYR A 9 0.586 -4.086 1.920 1.00 0.00 C ATOM 99 CD1 TYR A 9 1.549 -3.632 1.042 1.00 0.00 C ATOM 100 CD2 TYR A 9 -0.214 -5.156 1.576 1.00 0.00 C ATOM 101 CE1 TYR A 9 1.719 -4.277 -0.235 1.00 0.00 C ATOM 102 CE2 TYR A 9 -0.043 -5.801 0.299 1.00 0.00 C ATOM 103 CZ TYR A 9 0.915 -5.329 -0.543 1.00 0.00 C ATOM 104 OH TYR A 9 1.076 -5.938 -1.749 1.00 0.00 O ATOM 0 H TYR A 9 1.203 -1.409 2.259 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.468 -2.367 2.791 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.383 -3.115 3.661 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.018 -4.118 3.980 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.175 -2.794 1.312 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.968 -5.510 2.263 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.469 -3.932 -0.932 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.662 -6.640 0.017 1.00 0.00 H new ATOM 0 HH TYR A 9 1.037 -6.910 -1.632 1.00 0.00 H new ATOM 114 N PHE A 10 -1.771 -0.868 4.814 1.00 0.00 N ATOM 115 CA PHE A 10 -2.113 -0.321 6.116 1.00 0.00 C ATOM 116 C PHE A 10 -3.384 -0.971 6.668 1.00 0.00 C ATOM 117 O PHE A 10 -3.630 -0.937 7.872 1.00 0.00 O ATOM 118 CB PHE A 10 -2.363 1.176 5.921 1.00 0.00 C ATOM 119 CG PHE A 10 -3.161 1.514 4.660 1.00 0.00 C ATOM 120 CD1 PHE A 10 -4.440 1.070 4.525 1.00 0.00 C ATOM 121 CD2 PHE A 10 -2.593 2.259 3.675 1.00 0.00 C ATOM 122 CE1 PHE A 10 -5.181 1.385 3.355 1.00 0.00 C ATOM 123 CE2 PHE A 10 -3.334 2.573 2.505 1.00 0.00 C ATOM 124 CZ PHE A 10 -4.612 2.130 2.370 1.00 0.00 C ATOM 0 H PHE A 10 -2.395 -0.588 4.057 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.305 -0.510 6.822 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.896 1.561 6.790 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.404 1.692 5.881 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.892 0.478 5.307 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.578 2.612 3.782 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.196 1.033 3.248 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.882 3.164 1.722 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.175 2.370 1.480 1.00 0.00 H new ATOM 134 N VAL A 11 -4.158 -1.547 5.760 1.00 0.00 N ATOM 135 CA VAL A 11 -5.398 -2.202 6.139 1.00 0.00 C ATOM 136 C VAL A 11 -5.178 -3.717 6.174 1.00 0.00 C ATOM 137 O VAL A 11 -4.213 -4.221 5.602 1.00 0.00 O ATOM 138 CB VAL A 11 -6.524 -1.782 5.194 1.00 0.00 C ATOM 139 CG1 VAL A 11 -6.839 -2.893 4.189 1.00 0.00 C ATOM 140 CG2 VAL A 11 -7.775 -1.379 5.975 1.00 0.00 C ATOM 0 H VAL A 11 -3.950 -1.574 4.762 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.703 -1.894 7.139 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.184 -0.910 4.635 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.643 -2.569 3.529 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.950 -3.112 3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.149 -3.791 4.724 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.560 -1.085 5.278 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.118 -2.223 6.573 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.540 -0.541 6.631 1.00 0.00 H new ATOM 150 N GLY A 12 -6.091 -4.399 6.850 1.00 0.00 N ATOM 151 CA GLY A 12 -6.010 -5.844 6.967 1.00 0.00 C ATOM 152 C GLY A 12 -6.276 -6.518 5.619 1.00 0.00 C ATOM 153 O GLY A 12 -5.472 -7.327 5.157 1.00 0.00 O ATOM 0 H GLY A 12 -6.891 -3.977 7.322 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.023 -6.128 7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.734 -6.194 7.702 1.00 0.00 H new ATOM 157 N ILE A 13 -7.406 -6.162 5.027 1.00 0.00 N ATOM 158 CA ILE A 13 -7.788 -6.722 3.742 1.00 0.00 C ATOM 159 C ILE A 13 -6.611 -6.609 2.772 1.00 0.00 C ATOM 160 O ILE A 13 -5.691 -5.823 2.995 1.00 0.00 O ATOM 161 CB ILE A 13 -9.072 -6.065 3.232 1.00 0.00 C ATOM 162 CG1 ILE A 13 -9.621 -6.809 2.013 1.00 0.00 C ATOM 163 CG2 ILE A 13 -8.851 -4.579 2.944 1.00 0.00 C ATOM 164 CD1 ILE A 13 -10.102 -8.210 2.395 1.00 0.00 C ATOM 0 H ILE A 13 -8.070 -5.492 5.414 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.019 -7.783 3.841 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.825 -6.132 4.017 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -10.446 -6.244 1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.847 -6.882 1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.779 -4.136 2.583 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.540 -4.074 3.858 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.076 -4.467 2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -10.487 -8.716 1.510 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.270 -8.781 2.806 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.893 -8.132 3.141 1.00 0.00 H new ATOM 176 N GLY A 14 -6.678 -7.405 1.715 1.00 0.00 N ATOM 177 CA GLY A 14 -5.629 -7.404 0.709 1.00 0.00 C ATOM 178 C GLY A 14 -5.930 -6.389 -0.395 1.00 0.00 C ATOM 179 O GLY A 14 -5.665 -6.647 -1.569 1.00 0.00 O ATOM 0 H GLY A 14 -7.443 -8.055 1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.673 -7.167 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.534 -8.400 0.276 1.00 0.00 H new ATOM 183 N THR A 15 -6.479 -5.257 0.019 1.00 0.00 N ATOM 184 CA THR A 15 -6.819 -4.202 -0.921 1.00 0.00 C ATOM 185 C THR A 15 -5.584 -3.358 -1.245 1.00 0.00 C ATOM 186 O THR A 15 -5.293 -3.100 -2.411 1.00 0.00 O ATOM 187 CB THR A 15 -7.970 -3.390 -0.325 1.00 0.00 C ATOM 188 OG1 THR A 15 -9.017 -3.515 -1.284 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.673 -1.890 -0.291 1.00 0.00 C ATOM 0 H THR A 15 -6.697 -5.047 0.993 1.00 0.00 H new ATOM 0 HA THR A 15 -7.152 -4.614 -1.874 1.00 0.00 H new ATOM 0 HB THR A 15 -8.176 -3.742 0.686 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.804 -3.019 -0.976 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.522 -1.361 0.141 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.786 -1.708 0.315 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.499 -1.530 -1.305 1.00 0.00 H new ATOM 197 N PRO A 16 -4.874 -2.941 -0.162 1.00 0.00 N ATOM 198 CA PRO A 16 -3.678 -2.131 -0.320 1.00 0.00 C ATOM 199 C PRO A 16 -2.501 -2.980 -0.809 1.00 0.00 C ATOM 200 O PRO A 16 -1.536 -3.189 -0.075 1.00 0.00 O ATOM 201 CB PRO A 16 -3.437 -1.514 1.048 1.00 0.00 C ATOM 202 CG PRO A 16 -4.229 -2.361 2.031 1.00 0.00 C ATOM 203 CD PRO A 16 -5.189 -3.228 1.233 1.00 0.00 C ATOM 0 HA PRO A 16 -3.792 -1.356 -1.077 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.376 -1.517 1.296 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.767 -0.476 1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.559 -2.982 2.626 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.777 -1.726 2.727 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.051 -4.285 1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.226 -2.985 1.463 1.00 0.00 H new ATOM 211 N ILE A 17 -2.622 -3.446 -2.042 1.00 0.00 N ATOM 212 CA ILE A 17 -1.580 -4.267 -2.638 1.00 0.00 C ATOM 213 C ILE A 17 -0.654 -3.381 -3.472 1.00 0.00 C ATOM 214 O ILE A 17 -0.488 -3.605 -4.670 1.00 0.00 O ATOM 215 CB ILE A 17 -2.196 -5.426 -3.424 1.00 0.00 C ATOM 216 CG1 ILE A 17 -3.307 -6.105 -2.619 1.00 0.00 C ATOM 217 CG2 ILE A 17 -1.121 -6.419 -3.869 1.00 0.00 C ATOM 218 CD1 ILE A 17 -2.784 -6.594 -1.267 1.00 0.00 C ATOM 0 H ILE A 17 -3.425 -3.271 -2.646 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.967 -4.728 -1.863 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.654 -5.022 -4.327 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.128 -5.405 -2.464 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.708 -6.947 -3.184 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.586 -7.233 -4.426 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.397 -5.911 -4.506 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.613 -6.822 -2.993 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.593 -7.072 -0.715 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.979 -7.312 -1.426 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.406 -5.747 -0.695 1.00 0.00 H new ATOM 230 N SER A 18 -0.073 -2.394 -2.807 1.00 0.00 N ATOM 231 CA SER A 18 0.833 -1.473 -3.473 1.00 0.00 C ATOM 232 C SER A 18 1.674 -0.725 -2.436 1.00 0.00 C ATOM 233 O SER A 18 1.742 -1.130 -1.276 1.00 0.00 O ATOM 234 CB SER A 18 0.066 -0.482 -4.349 1.00 0.00 C ATOM 235 OG SER A 18 -0.833 -1.140 -5.238 1.00 0.00 O ATOM 0 H SER A 18 -0.212 -2.211 -1.813 1.00 0.00 H new ATOM 0 HA SER A 18 1.494 -2.051 -4.119 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.491 0.207 -3.714 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.773 0.116 -4.925 1.00 0.00 H new ATOM 0 HG SER A 18 -0.529 -2.059 -5.390 1.00 0.00 H new ATOM 241 N PHE A 19 2.294 0.354 -2.891 1.00 0.00 N ATOM 242 CA PHE A 19 3.127 1.162 -2.017 1.00 0.00 C ATOM 243 C PHE A 19 2.800 2.649 -2.169 1.00 0.00 C ATOM 244 O PHE A 19 2.554 3.125 -3.275 1.00 0.00 O ATOM 245 CB PHE A 19 4.579 0.927 -2.441 1.00 0.00 C ATOM 246 CG PHE A 19 4.833 -0.454 -3.049 1.00 0.00 C ATOM 247 CD1 PHE A 19 4.582 -1.574 -2.322 1.00 0.00 C ATOM 248 CD2 PHE A 19 5.311 -0.560 -4.319 1.00 0.00 C ATOM 249 CE1 PHE A 19 4.819 -2.855 -2.887 1.00 0.00 C ATOM 250 CE2 PHE A 19 5.547 -1.840 -4.884 1.00 0.00 C ATOM 251 CZ PHE A 19 5.296 -2.962 -4.156 1.00 0.00 C ATOM 0 H PHE A 19 2.236 0.687 -3.853 1.00 0.00 H new ATOM 0 HA PHE A 19 2.955 0.883 -0.977 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.863 1.690 -3.166 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.226 1.055 -1.573 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.202 -1.490 -1.314 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.511 0.330 -4.897 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.620 -3.745 -2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.926 -1.924 -5.892 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.475 -3.936 -4.586 1.00 0.00 H new ATOM 261 N TYR A 20 2.805 3.341 -1.038 1.00 0.00 N ATOM 262 CA TYR A 20 2.511 4.764 -1.031 1.00 0.00 C ATOM 263 C TYR A 20 3.780 5.585 -0.795 1.00 0.00 C ATOM 264 O TYR A 20 4.863 5.026 -0.627 1.00 0.00 O ATOM 265 CB TYR A 20 1.549 4.989 0.136 1.00 0.00 C ATOM 266 CG TYR A 20 0.872 6.362 0.128 1.00 0.00 C ATOM 267 CD1 TYR A 20 0.452 6.918 -1.063 1.00 0.00 C ATOM 268 CD2 TYR A 20 0.682 7.044 1.313 1.00 0.00 C ATOM 269 CE1 TYR A 20 -0.184 8.210 -1.070 1.00 0.00 C ATOM 270 CE2 TYR A 20 0.046 8.336 1.306 1.00 0.00 C ATOM 271 CZ TYR A 20 -0.356 8.854 0.115 1.00 0.00 C ATOM 272 OH TYR A 20 -0.958 10.075 0.108 1.00 0.00 O ATOM 0 H TYR A 20 3.008 2.943 -0.121 1.00 0.00 H new ATOM 0 HA TYR A 20 2.089 5.074 -1.987 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.781 4.216 0.114 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.095 4.870 1.072 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.600 6.384 -1.990 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.010 6.609 2.245 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.517 8.657 -1.995 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.108 8.881 2.226 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.015 10.417 1.025 1.00 0.00 H new ATOM 282 N GLY A 21 3.605 6.898 -0.792 1.00 0.00 N ATOM 283 CA GLY A 21 4.724 7.802 -0.580 1.00 0.00 C ATOM 284 C GLY A 21 5.292 7.647 0.833 1.00 0.00 C ATOM 285 O GLY A 21 5.885 8.581 1.372 1.00 0.00 O ATOM 0 H GLY A 21 2.706 7.358 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.504 7.600 -1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.400 8.831 -0.735 1.00 0.00 H new TER 289 GLY A 21