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+ 180:sc= -0.108 (180deg=-0.108) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.604 F(o=-1.6,f=-0.6) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.423 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 33:sc= 0.914 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.323 2.650 -2.094 1.00 0.00 N ATOM 2 CA GLY A 1 -0.742 3.792 -2.887 1.00 0.00 C ATOM 3 C GLY A 1 -0.273 3.654 -4.338 1.00 0.00 C ATOM 4 O GLY A 1 -0.213 4.640 -5.071 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.653 2.767 -1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.828 3.880 -2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.337 4.707 -2.456 1.00 0.00 H new ATOM 8 N GLY A 2 0.047 2.423 -4.707 1.00 0.00 N ATOM 9 CA GLY A 2 0.509 2.143 -6.056 1.00 0.00 C ATOM 10 C GLY A 2 1.906 2.722 -6.289 1.00 0.00 C ATOM 11 O GLY A 2 2.133 3.911 -6.074 1.00 0.00 O ATOM 0 H GLY A 2 -0.004 1.608 -4.096 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.526 1.066 -6.222 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.189 2.566 -6.778 1.00 0.00 H new ATOM 15 N ALA A 3 2.806 1.853 -6.725 1.00 0.00 N ATOM 16 CA ALA A 3 4.175 2.262 -6.988 1.00 0.00 C ATOM 17 C ALA A 3 4.784 2.844 -5.712 1.00 0.00 C ATOM 18 O ALA A 3 5.439 2.133 -4.951 1.00 0.00 O ATOM 19 CB ALA A 3 4.195 3.257 -8.150 1.00 0.00 C ATOM 0 H ALA A 3 2.614 0.867 -6.903 1.00 0.00 H new ATOM 0 HA ALA A 3 4.782 1.405 -7.281 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.222 3.564 -8.348 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.779 2.785 -9.040 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.598 4.131 -7.891 1.00 0.00 H new ATOM 25 N GLY A 4 4.547 4.133 -5.514 1.00 0.00 N ATOM 26 CA GLY A 4 5.064 4.819 -4.343 1.00 0.00 C ATOM 27 C GLY A 4 6.382 4.196 -3.880 1.00 0.00 C ATOM 28 O GLY A 4 7.163 3.709 -4.696 1.00 0.00 O ATOM 0 H GLY A 4 4.003 4.720 -6.146 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.217 5.873 -4.573 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.332 4.772 -3.537 1.00 0.00 H new ATOM 32 N HIS A 5 6.589 4.231 -2.572 1.00 0.00 N ATOM 33 CA HIS A 5 7.800 3.676 -1.991 1.00 0.00 C ATOM 34 C HIS A 5 7.450 2.901 -0.719 1.00 0.00 C ATOM 35 O HIS A 5 7.871 1.758 -0.548 1.00 0.00 O ATOM 36 CB HIS A 5 8.839 4.772 -1.750 1.00 0.00 C ATOM 37 CG HIS A 5 8.922 5.795 -2.858 1.00 0.00 C ATOM 38 ND1 HIS A 5 9.158 5.645 -4.193 1.00 0.00 N flip ATOM 39 CD2 HIS A 5 8.754 7.151 -2.641 1.00 0.00 C flip ATOM 40 CE1 HIS A 5 9.134 6.844 -4.761 1.00 0.00 C flip ATOM 41 NE2 HIS A 5 8.883 7.780 -3.800 1.00 0.00 N flip ATOM 0 H HIS A 5 5.939 4.635 -1.898 1.00 0.00 H new ATOM 0 HA HIS A 5 8.254 2.974 -2.690 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.604 5.282 -0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 5 9.818 4.309 -1.623 1.00 0.00 H new ATOM 0 HD2 HIS A 5 8.552 7.618 -1.688 1.00 0.00 H new ATOM 0 HE1 HIS A 5 9.288 7.046 -5.811 1.00 0.00 H new ATOM 0 HE2 HIS A 5 8.808 8.786 -3.948 1.00 0.00 H new ATOM 49 N VAL A 6 6.682 3.554 0.142 1.00 0.00 N ATOM 50 CA VAL A 6 6.270 2.941 1.393 1.00 0.00 C ATOM 51 C VAL A 6 5.004 2.114 1.157 1.00 0.00 C ATOM 52 O VAL A 6 4.148 2.494 0.361 1.00 0.00 O ATOM 53 CB VAL A 6 6.092 4.014 2.468 1.00 0.00 C ATOM 54 CG1 VAL A 6 5.443 3.429 3.724 1.00 0.00 C ATOM 55 CG2 VAL A 6 7.426 4.684 2.800 1.00 0.00 C ATOM 0 H VAL A 6 6.334 4.502 -0.003 1.00 0.00 H new ATOM 0 HA VAL A 6 7.040 2.261 1.757 1.00 0.00 H new ATOM 0 HB VAL A 6 5.424 4.778 2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.328 4.213 4.473 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.464 3.022 3.472 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.074 2.635 4.124 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.271 5.443 3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.128 3.935 3.167 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.831 5.152 1.903 1.00 0.00 H new ATOM 65 N PRO A 7 4.924 0.967 1.884 1.00 0.00 N ATOM 66 CA PRO A 7 3.778 0.082 1.763 1.00 0.00 C ATOM 67 C PRO A 7 2.559 0.664 2.481 1.00 0.00 C ATOM 68 O PRO A 7 2.677 1.189 3.588 1.00 0.00 O ATOM 69 CB PRO A 7 4.238 -1.241 2.350 1.00 0.00 C ATOM 70 CG PRO A 7 5.458 -0.920 3.198 1.00 0.00 C ATOM 71 CD PRO A 7 5.918 0.483 2.838 1.00 0.00 C ATOM 0 HA PRO A 7 3.454 -0.048 0.730 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.452 -1.695 2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.486 -1.952 1.562 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.213 -0.981 4.258 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.253 -1.642 3.012 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.965 1.123 3.719 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.916 0.472 2.399 1.00 0.00 H new ATOM 79 N GLU A 8 1.414 0.551 1.824 1.00 0.00 N ATOM 80 CA GLU A 8 0.174 1.059 2.385 1.00 0.00 C ATOM 81 C GLU A 8 -0.667 -0.091 2.942 1.00 0.00 C ATOM 82 O GLU A 8 -1.896 -0.036 2.917 1.00 0.00 O ATOM 83 CB GLU A 8 -0.613 1.859 1.345 1.00 0.00 C ATOM 84 CG GLU A 8 -0.350 1.330 -0.066 1.00 0.00 C ATOM 85 CD GLU A 8 -1.078 2.176 -1.113 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.249 2.535 -0.915 1.00 0.00 O ATOM 0 H GLU A 8 1.319 0.114 0.907 1.00 0.00 H new ATOM 0 HA GLU A 8 0.420 1.735 3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.679 1.801 1.566 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.332 2.911 1.401 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.721 1.338 -0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.680 0.294 -0.137 1.00 0.00 H new ATOM 93 N TYR A 9 0.028 -1.108 3.431 1.00 0.00 N ATOM 94 CA TYR A 9 -0.639 -2.270 3.992 1.00 0.00 C ATOM 95 C TYR A 9 -1.095 -2.000 5.428 1.00 0.00 C ATOM 96 O TYR A 9 -0.378 -2.307 6.379 1.00 0.00 O ATOM 97 CB TYR A 9 0.403 -3.390 4.004 1.00 0.00 C ATOM 98 CG TYR A 9 0.718 -3.960 2.619 1.00 0.00 C ATOM 99 CD1 TYR A 9 1.435 -3.210 1.710 1.00 0.00 C ATOM 100 CD2 TYR A 9 0.282 -5.225 2.279 1.00 0.00 C ATOM 101 CE1 TYR A 9 1.732 -3.745 0.408 1.00 0.00 C ATOM 102 CE2 TYR A 9 0.579 -5.762 0.975 1.00 0.00 C ATOM 103 CZ TYR A 9 1.289 -4.996 0.104 1.00 0.00 C ATOM 104 OH TYR A 9 1.569 -5.502 -1.127 1.00 0.00 O ATOM 0 H TYR A 9 1.047 -1.151 3.450 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.521 -2.526 3.406 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.324 -3.011 4.448 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.048 -4.196 4.646 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.774 -2.220 1.976 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.281 -5.812 2.990 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.293 -3.168 -0.312 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.245 -6.750 0.696 1.00 0.00 H new ATOM 0 HH TYR A 9 1.192 -6.403 -1.204 1.00 0.00 H new ATOM 114 N PHE A 10 -2.285 -1.427 5.540 1.00 0.00 N ATOM 115 CA PHE A 10 -2.844 -1.112 6.843 1.00 0.00 C ATOM 116 C PHE A 10 -4.120 -1.917 7.102 1.00 0.00 C ATOM 117 O PHE A 10 -4.409 -2.280 8.241 1.00 0.00 O ATOM 118 CB PHE A 10 -3.190 0.378 6.834 1.00 0.00 C ATOM 119 CG PHE A 10 -3.343 0.972 5.432 1.00 0.00 C ATOM 120 CD1 PHE A 10 -4.416 0.638 4.666 1.00 0.00 C ATOM 121 CD2 PHE A 10 -2.407 1.834 4.952 1.00 0.00 C ATOM 122 CE1 PHE A 10 -4.558 1.189 3.364 1.00 0.00 C ATOM 123 CE2 PHE A 10 -2.548 2.385 3.651 1.00 0.00 C ATOM 124 CZ PHE A 10 -3.621 2.051 2.884 1.00 0.00 C ATOM 0 H PHE A 10 -2.877 -1.173 4.749 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.125 -1.358 7.625 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.119 0.528 7.385 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.412 0.925 7.366 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.160 -0.046 5.047 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.556 2.100 5.561 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.410 0.924 2.755 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.804 3.069 3.270 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.729 2.470 1.894 1.00 0.00 H new ATOM 134 N VAL A 11 -4.848 -2.174 6.025 1.00 0.00 N ATOM 135 CA VAL A 11 -6.085 -2.930 6.121 1.00 0.00 C ATOM 136 C VAL A 11 -5.763 -4.425 6.156 1.00 0.00 C ATOM 137 O VAL A 11 -4.688 -4.842 5.726 1.00 0.00 O ATOM 138 CB VAL A 11 -7.022 -2.546 4.974 1.00 0.00 C ATOM 139 CG1 VAL A 11 -8.342 -3.316 5.065 1.00 0.00 C ATOM 140 CG2 VAL A 11 -7.268 -1.036 4.948 1.00 0.00 C ATOM 0 H VAL A 11 -4.605 -1.872 5.082 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.609 -2.690 7.046 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.537 -2.821 4.038 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.991 -3.025 4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.143 -4.386 5.011 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.833 -3.085 6.010 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.937 -0.791 4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.722 -0.725 5.889 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.320 -0.515 4.813 1.00 0.00 H new ATOM 150 N GLY A 12 -6.713 -5.191 6.671 1.00 0.00 N ATOM 151 CA GLY A 12 -6.544 -6.631 6.766 1.00 0.00 C ATOM 152 C GLY A 12 -7.240 -7.344 5.605 1.00 0.00 C ATOM 153 O GLY A 12 -7.900 -8.362 5.804 1.00 0.00 O ATOM 0 H GLY A 12 -7.603 -4.842 7.027 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.482 -6.877 6.764 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.952 -6.987 7.712 1.00 0.00 H new ATOM 157 N ILE A 13 -7.068 -6.780 4.418 1.00 0.00 N ATOM 158 CA ILE A 13 -7.671 -7.348 3.226 1.00 0.00 C ATOM 159 C ILE A 13 -6.629 -7.394 2.104 1.00 0.00 C ATOM 160 O ILE A 13 -5.432 -7.488 2.369 1.00 0.00 O ATOM 161 CB ILE A 13 -8.943 -6.584 2.852 1.00 0.00 C ATOM 162 CG1 ILE A 13 -8.605 -5.242 2.200 1.00 0.00 C ATOM 163 CG2 ILE A 13 -9.858 -6.417 4.066 1.00 0.00 C ATOM 164 CD1 ILE A 13 -9.800 -4.290 2.253 1.00 0.00 C ATOM 0 H ILE A 13 -6.519 -5.935 4.257 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.986 -8.375 3.412 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.490 -7.171 2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.753 -4.791 2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.309 -5.402 1.163 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -10.755 -5.871 3.773 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.139 -7.399 4.447 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.333 -5.862 4.844 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.532 -3.344 1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -10.642 -4.734 1.722 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.078 -4.113 3.292 1.00 0.00 H new ATOM 176 N GLY A 14 -7.124 -7.325 0.878 1.00 0.00 N ATOM 177 CA GLY A 14 -6.252 -7.358 -0.284 1.00 0.00 C ATOM 178 C GLY A 14 -6.387 -6.076 -1.108 1.00 0.00 C ATOM 179 O GLY A 14 -6.352 -6.117 -2.336 1.00 0.00 O ATOM 0 H GLY A 14 -8.118 -7.246 0.663 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.218 -7.481 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.498 -8.220 -0.904 1.00 0.00 H new ATOM 183 N THR A 15 -6.540 -4.967 -0.398 1.00 0.00 N ATOM 184 CA THR A 15 -6.681 -3.676 -1.048 1.00 0.00 C ATOM 185 C THR A 15 -5.310 -3.027 -1.249 1.00 0.00 C ATOM 186 O THR A 15 -4.896 -2.780 -2.380 1.00 0.00 O ATOM 187 CB THR A 15 -7.638 -2.826 -0.209 1.00 0.00 C ATOM 188 OG1 THR A 15 -8.878 -2.912 -0.905 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.289 -1.337 -0.251 1.00 0.00 C ATOM 0 H THR A 15 -6.569 -4.937 0.621 1.00 0.00 H new ATOM 0 HA THR A 15 -7.106 -3.781 -2.046 1.00 0.00 H new ATOM 0 HB THR A 15 -7.621 -3.173 0.824 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.557 -2.390 -0.429 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.999 -0.780 0.360 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.281 -1.188 0.136 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.338 -0.981 -1.280 1.00 0.00 H new ATOM 197 N PRO A 16 -4.625 -2.764 -0.104 1.00 0.00 N ATOM 198 CA PRO A 16 -3.310 -2.149 -0.143 1.00 0.00 C ATOM 199 C PRO A 16 -2.246 -3.155 -0.588 1.00 0.00 C ATOM 200 O PRO A 16 -1.669 -3.860 0.239 1.00 0.00 O ATOM 201 CB PRO A 16 -3.078 -1.624 1.265 1.00 0.00 C ATOM 202 CG PRO A 16 -4.062 -2.367 2.153 1.00 0.00 C ATOM 203 CD PRO A 16 -5.084 -3.044 1.254 1.00 0.00 C ATOM 0 HA PRO A 16 -3.247 -1.340 -0.871 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.051 -1.803 1.584 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.244 -0.548 1.313 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.542 -3.105 2.764 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.554 -1.677 2.838 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.130 -4.116 1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.085 -2.647 1.424 1.00 0.00 H new ATOM 211 N ILE A 17 -2.020 -3.191 -1.893 1.00 0.00 N ATOM 212 CA ILE A 17 -1.038 -4.100 -2.458 1.00 0.00 C ATOM 213 C ILE A 17 -0.004 -3.297 -3.250 1.00 0.00 C ATOM 214 O ILE A 17 0.405 -3.708 -4.335 1.00 0.00 O ATOM 215 CB ILE A 17 -1.726 -5.194 -3.276 1.00 0.00 C ATOM 216 CG1 ILE A 17 -3.033 -5.634 -2.613 1.00 0.00 C ATOM 217 CG2 ILE A 17 -0.782 -6.372 -3.520 1.00 0.00 C ATOM 218 CD1 ILE A 17 -3.883 -6.467 -3.574 1.00 0.00 C ATOM 0 H ILE A 17 -2.501 -2.605 -2.575 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.500 -4.620 -1.665 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.983 -4.781 -4.251 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.813 -6.217 -1.719 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.595 -4.757 -2.292 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.296 -7.135 -4.104 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.096 -6.028 -4.066 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.472 -6.794 -2.564 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.806 -6.766 -3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.122 -5.873 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.328 -7.356 -3.874 1.00 0.00 H new ATOM 230 N SER A 18 0.388 -2.169 -2.678 1.00 0.00 N ATOM 231 CA SER A 18 1.366 -1.306 -3.317 1.00 0.00 C ATOM 232 C SER A 18 1.953 -0.332 -2.294 1.00 0.00 C ATOM 233 O SER A 18 1.684 -0.444 -1.099 1.00 0.00 O ATOM 234 CB SER A 18 0.743 -0.537 -4.484 1.00 0.00 C ATOM 235 OG SER A 18 0.730 -1.305 -5.684 1.00 0.00 O ATOM 0 H SER A 18 0.046 -1.832 -1.778 1.00 0.00 H new ATOM 0 HA SER A 18 2.165 -1.932 -3.714 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.277 -0.251 -4.226 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.301 0.385 -4.650 1.00 0.00 H new ATOM 0 HG SER A 18 0.621 -2.254 -5.464 1.00 0.00 H new ATOM 241 N PHE A 19 2.747 0.601 -2.800 1.00 0.00 N ATOM 242 CA PHE A 19 3.375 1.594 -1.944 1.00 0.00 C ATOM 243 C PHE A 19 3.060 3.011 -2.426 1.00 0.00 C ATOM 244 O PHE A 19 2.802 3.225 -3.609 1.00 0.00 O ATOM 245 CB PHE A 19 4.886 1.364 -2.028 1.00 0.00 C ATOM 246 CG PHE A 19 5.292 -0.111 -2.018 1.00 0.00 C ATOM 247 CD1 PHE A 19 5.216 -0.844 -3.161 1.00 0.00 C ATOM 248 CD2 PHE A 19 5.730 -0.689 -0.868 1.00 0.00 C ATOM 249 CE1 PHE A 19 5.593 -2.213 -3.154 1.00 0.00 C ATOM 250 CE2 PHE A 19 6.107 -2.058 -0.859 1.00 0.00 C ATOM 251 CZ PHE A 19 6.031 -2.791 -2.002 1.00 0.00 C ATOM 0 H PHE A 19 2.970 0.690 -3.791 1.00 0.00 H new ATOM 0 HA PHE A 19 3.004 1.495 -0.924 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.264 1.828 -2.939 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.367 1.868 -1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.869 -0.385 -4.075 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.791 -0.106 0.039 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.532 -2.795 -4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.454 -2.517 0.055 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.318 -3.832 -1.996 1.00 0.00 H new ATOM 261 N TYR A 20 3.090 3.942 -1.484 1.00 0.00 N ATOM 262 CA TYR A 20 2.811 5.333 -1.797 1.00 0.00 C ATOM 263 C TYR A 20 4.025 6.216 -1.503 1.00 0.00 C ATOM 264 O TYR A 20 5.116 5.710 -1.243 1.00 0.00 O ATOM 265 CB TYR A 20 1.659 5.749 -0.879 1.00 0.00 C ATOM 266 CG TYR A 20 0.637 6.675 -1.543 1.00 0.00 C ATOM 267 CD1 TYR A 20 0.943 7.297 -2.736 1.00 0.00 C ATOM 268 CD2 TYR A 20 -0.589 6.887 -0.948 1.00 0.00 C ATOM 269 CE1 TYR A 20 -0.018 8.168 -3.360 1.00 0.00 C ATOM 270 CE2 TYR A 20 -1.551 7.758 -1.573 1.00 0.00 C ATOM 271 CZ TYR A 20 -1.218 8.355 -2.748 1.00 0.00 C ATOM 272 OH TYR A 20 -2.127 9.178 -3.338 1.00 0.00 O ATOM 0 H TYR A 20 3.303 3.760 -0.503 1.00 0.00 H new ATOM 0 HA TYR A 20 2.567 5.447 -2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.147 4.853 -0.527 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.070 6.248 -0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.903 7.130 -3.201 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.828 6.400 -0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.209 8.662 -4.293 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.515 7.933 -1.118 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.938 9.216 -2.790 1.00 0.00 H new ATOM 282 N GLY A 21 3.795 7.519 -1.556 1.00 0.00 N ATOM 283 CA GLY A 21 4.857 8.478 -1.298 1.00 0.00 C ATOM 284 C GLY A 21 4.611 9.231 0.010 1.00 0.00 C ATOM 285 O GLY A 21 3.926 8.729 0.900 1.00 0.00 O ATOM 0 H GLY A 21 2.889 7.934 -1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.815 7.960 -1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.920 9.187 -2.123 1.00 0.00 H new