USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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 H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.452 (180deg=-0.452) USER MOD Set 1.2: B 18 SER OG : rot -150:sc= 0 USER MOD Single : A 5 HIS : no HE2:sc= -0.738! C(o=-0.74!,f=-7.5!) USER MOD Single : A 9 TYR OH : rot 91:sc= -0.916! USER MOD Single : B 15 THR OG1 : rot 59:sc= 0.00157 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 -0.495 8.424 5.512 1.00 0.00 N ATOM 2 CA VAL B 11 -0.373 9.214 4.272 1.00 0.00 C ATOM 3 C VAL B 11 0.532 10.417 4.516 1.00 0.00 C ATOM 4 O VAL B 11 0.524 10.992 5.605 1.00 0.00 O ATOM 5 CB VAL B 11 -1.763 9.677 3.762 1.00 0.00 C ATOM 6 CG1 VAL B 11 -2.456 10.569 4.782 1.00 0.00 C ATOM 7 CG2 VAL B 11 -1.645 10.382 2.418 1.00 0.00 C ATOM 0 HA VAL B 11 0.069 8.581 3.502 1.00 0.00 H new ATOM 0 HB VAL B 11 -2.377 8.787 3.624 1.00 0.00 H new ATOM 0 HG11 VAL B 11 -3.428 10.877 4.395 1.00 0.00 H new ATOM 0 HG12 VAL B 11 -2.594 10.019 5.713 1.00 0.00 H new ATOM 0 HG13 VAL B 11 -1.844 11.451 4.969 1.00 0.00 H new ATOM 0 HG21 VAL B 11 -2.634 10.696 2.084 1.00 0.00 H new ATOM 0 HG22 VAL B 11 -1.002 11.256 2.521 1.00 0.00 H new ATOM 0 HG23 VAL B 11 -1.214 9.699 1.686 1.00 0.00 H new ATOM 19 N GLY B 12 1.321 10.784 3.516 1.00 0.00 N ATOM 20 CA GLY B 12 2.220 11.909 3.661 1.00 0.00 C ATOM 21 C GLY B 12 2.826 12.329 2.340 1.00 0.00 C ATOM 22 O GLY B 12 2.167 12.256 1.304 1.00 0.00 O ATOM 0 H GLY B 12 1.354 10.322 2.607 1.00 0.00 H new ATOM 0 HA2 GLY B 12 1.680 12.750 4.095 1.00 0.00 H new ATOM 0 HA3 GLY B 12 3.017 11.648 4.358 1.00 0.00 H new ATOM 26 N ILE B 13 4.081 12.759 2.377 1.00 0.00 N ATOM 27 CA ILE B 13 4.793 13.197 1.175 1.00 0.00 C ATOM 28 C ILE B 13 5.265 12.011 0.330 1.00 0.00 C ATOM 29 O ILE B 13 6.426 11.937 -0.069 1.00 0.00 O ATOM 30 CB ILE B 13 6.001 14.091 1.534 1.00 0.00 C ATOM 31 CG1 ILE B 13 6.876 13.417 2.600 1.00 0.00 C ATOM 32 CG2 ILE B 13 5.522 15.455 2.012 1.00 0.00 C ATOM 33 CD1 ILE B 13 8.134 14.191 2.937 1.00 0.00 C ATOM 0 H ILE B 13 4.634 12.815 3.232 1.00 0.00 H new ATOM 0 HA ILE B 13 4.084 13.779 0.586 1.00 0.00 H new ATOM 0 HB ILE B 13 6.608 14.231 0.639 1.00 0.00 H new ATOM 0 HG12 ILE B 13 6.288 13.284 3.508 1.00 0.00 H new ATOM 0 HG13 ILE B 13 7.155 12.422 2.252 1.00 0.00 H new ATOM 0 HG21 ILE B 13 6.382 16.076 2.262 1.00 0.00 H new ATOM 0 HG22 ILE B 13 4.945 15.936 1.222 1.00 0.00 H new ATOM 0 HG23 ILE B 13 4.895 15.332 2.895 1.00 0.00 H new ATOM 0 HD11 ILE B 13 8.700 13.652 3.697 1.00 0.00 H new ATOM 0 HD12 ILE B 13 8.744 14.302 2.041 1.00 0.00 H new ATOM 0 HD13 ILE B 13 7.864 15.177 3.316 1.00 0.00 H new ATOM 45 N GLY B 14 4.355 11.092 0.057 1.00 0.00 N ATOM 46 CA GLY B 14 4.682 9.931 -0.736 1.00 0.00 C ATOM 47 C GLY B 14 3.604 8.877 -0.647 1.00 0.00 C ATOM 48 O GLY B 14 3.296 8.385 0.439 1.00 0.00 O ATOM 0 H GLY B 14 3.386 11.132 0.375 1.00 0.00 H new ATOM 0 HA2 GLY B 14 4.818 10.227 -1.776 1.00 0.00 H new ATOM 0 HA3 GLY B 14 5.630 9.513 -0.397 1.00 0.00 H new ATOM 52 N THR B 15 3.024 8.536 -1.782 1.00 0.00 N ATOM 53 CA THR B 15 1.964 7.539 -1.833 1.00 0.00 C ATOM 54 C THR B 15 2.219 6.507 -2.935 1.00 0.00 C ATOM 55 O THR B 15 1.464 6.429 -3.901 1.00 0.00 O ATOM 56 CB THR B 15 0.595 8.208 -2.067 1.00 0.00 C ATOM 57 OG1 THR B 15 0.707 9.192 -3.103 1.00 0.00 O ATOM 58 CG2 THR B 15 0.077 8.861 -0.794 1.00 0.00 C ATOM 0 H THR B 15 3.269 8.936 -2.688 1.00 0.00 H new ATOM 0 HA THR B 15 1.957 7.027 -0.871 1.00 0.00 H new ATOM 0 HB THR B 15 -0.113 7.436 -2.368 1.00 0.00 H new ATOM 0 HG1 THR B 15 1.028 8.766 -3.925 1.00 0.00 H new ATOM 0 HG21 THR B 15 -0.890 9.324 -0.990 1.00 0.00 H new ATOM 0 HG22 THR B 15 -0.034 8.105 -0.017 1.00 0.00 H new ATOM 0 HG23 THR B 15 0.783 9.622 -0.462 1.00 0.00 H new ATOM 66 N PRO B 16 3.293 5.701 -2.813 1.00 0.00 N ATOM 67 CA PRO B 16 3.631 4.680 -3.812 1.00 0.00 C ATOM 68 C PRO B 16 2.605 3.552 -3.841 1.00 0.00 C ATOM 69 O PRO B 16 2.254 3.048 -4.905 1.00 0.00 O ATOM 70 CB PRO B 16 4.997 4.146 -3.355 1.00 0.00 C ATOM 71 CG PRO B 16 5.487 5.123 -2.338 1.00 0.00 C ATOM 72 CD PRO B 16 4.260 5.711 -1.707 1.00 0.00 C ATOM 0 HA PRO B 16 3.646 5.092 -4.821 1.00 0.00 H new ATOM 0 HB2 PRO B 16 4.905 3.148 -2.928 1.00 0.00 H new ATOM 0 HB3 PRO B 16 5.690 4.071 -4.193 1.00 0.00 H new ATOM 0 HG2 PRO B 16 6.112 4.631 -1.593 1.00 0.00 H new ATOM 0 HG3 PRO B 16 6.097 5.898 -2.803 1.00 0.00 H new ATOM 0 HD2 PRO B 16 3.915 5.116 -0.861 1.00 0.00 H new ATOM 0 HD3 PRO B 16 4.440 6.720 -1.335 1.00 0.00 H new ATOM 80 N ILE B 17 2.134 3.176 -2.648 1.00 0.00 N ATOM 81 CA ILE B 17 1.144 2.111 -2.475 1.00 0.00 C ATOM 82 C ILE B 17 1.751 0.735 -2.753 1.00 0.00 C ATOM 83 O ILE B 17 2.566 0.559 -3.655 1.00 0.00 O ATOM 84 CB ILE B 17 -0.106 2.302 -3.370 1.00 0.00 C ATOM 85 CG1 ILE B 17 -0.691 3.710 -3.204 1.00 0.00 C ATOM 86 CG2 ILE B 17 -1.168 1.254 -3.054 1.00 0.00 C ATOM 87 CD1 ILE B 17 -1.125 4.034 -1.789 1.00 0.00 C ATOM 0 H ILE B 17 2.431 3.605 -1.771 1.00 0.00 H new ATOM 0 HA ILE B 17 0.828 2.169 -1.433 1.00 0.00 H new ATOM 0 HB ILE B 17 0.208 2.177 -4.406 1.00 0.00 H new ATOM 0 HG12 ILE B 17 0.053 4.441 -3.521 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -1.548 3.817 -3.869 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.035 1.410 -3.696 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -0.761 0.258 -3.230 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -1.468 1.344 -2.010 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -1.527 5.047 -1.755 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.893 3.328 -1.473 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -0.268 3.961 -1.120 1.00 0.00 H new ATOM 99 N SER B 18 1.331 -0.234 -1.965 1.00 0.00 N ATOM 100 CA SER B 18 1.795 -1.603 -2.104 1.00 0.00 C ATOM 101 C SER B 18 0.849 -2.554 -1.396 1.00 0.00 C ATOM 102 O SER B 18 -0.042 -2.128 -0.655 1.00 0.00 O ATOM 103 CB SER B 18 3.216 -1.769 -1.574 1.00 0.00 C ATOM 104 OG SER B 18 3.432 -0.990 -0.409 1.00 0.00 O ATOM 0 H SER B 18 0.659 -0.097 -1.210 1.00 0.00 H new ATOM 0 HA SER B 18 1.809 -1.845 -3.167 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.401 -2.819 -1.350 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.929 -1.477 -2.345 1.00 0.00 H new ATOM 0 HG SER B 18 4.374 -0.725 -0.363 1.00 0.00 H new ATOM 110 N PHE B 19 1.042 -3.838 -1.637 1.00 0.00 N ATOM 111 CA PHE B 19 0.203 -4.867 -1.041 1.00 0.00 C ATOM 112 C PHE B 19 1.044 -6.053 -0.589 1.00 0.00 C ATOM 113 O PHE B 19 2.249 -6.115 -0.848 1.00 0.00 O ATOM 114 CB PHE B 19 -0.850 -5.365 -2.047 1.00 0.00 C ATOM 115 CG PHE B 19 -1.709 -4.288 -2.657 1.00 0.00 C ATOM 116 CD1 PHE B 19 -1.244 -3.524 -3.717 1.00 0.00 C ATOM 117 CD2 PHE B 19 -2.989 -4.056 -2.182 1.00 0.00 C ATOM 118 CE1 PHE B 19 -2.037 -2.545 -4.284 1.00 0.00 C ATOM 119 CE2 PHE B 19 -3.787 -3.080 -2.747 1.00 0.00 C ATOM 120 CZ PHE B 19 -3.310 -2.323 -3.798 1.00 0.00 C ATOM 0 H PHE B 19 1.778 -4.197 -2.246 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.297 -4.423 -0.180 1.00 0.00 H new ATOM 0 HB2 PHE B 19 -0.340 -5.899 -2.849 1.00 0.00 H new ATOM 0 HB3 PHE B 19 -1.497 -6.084 -1.546 1.00 0.00 H new ATOM 0 HD1 PHE B 19 -0.250 -3.696 -4.104 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -3.368 -4.645 -1.360 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -1.662 -1.954 -5.106 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -4.783 -2.909 -2.367 1.00 0.00 H new ATOM 0 HZ PHE B 19 -3.932 -1.558 -4.240 1.00 0.00 H new ATOM 130 N TYR B 20 0.388 -6.989 0.074 1.00 0.00 N ATOM 131 CA TYR B 20 1.026 -8.204 0.559 1.00 0.00 C ATOM 132 C TYR B 20 -0.002 -9.314 0.660 1.00 0.00 C ATOM 133 O TYR B 20 -1.207 -9.052 0.658 1.00 0.00 O ATOM 134 CB TYR B 20 1.709 -8.000 1.917 1.00 0.00 C ATOM 135 CG TYR B 20 0.777 -7.610 3.050 1.00 0.00 C ATOM 136 CD1 TYR B 20 0.033 -8.567 3.733 1.00 0.00 C ATOM 137 CD2 TYR B 20 0.660 -6.289 3.448 1.00 0.00 C ATOM 138 CE1 TYR B 20 -0.803 -8.211 4.774 1.00 0.00 C ATOM 139 CE2 TYR B 20 -0.171 -5.925 4.489 1.00 0.00 C ATOM 140 CZ TYR B 20 -0.900 -6.888 5.148 1.00 0.00 C ATOM 141 OH TYR B 20 -1.730 -6.528 6.184 1.00 0.00 O ATOM 0 H TYR B 20 -0.606 -6.929 0.293 1.00 0.00 H new ATOM 0 HA TYR B 20 1.802 -8.477 -0.157 1.00 0.00 H new ATOM 0 HB2 TYR B 20 2.224 -8.921 2.190 1.00 0.00 H new ATOM 0 HB3 TYR B 20 2.471 -7.228 1.811 1.00 0.00 H new ATOM 0 HD1 TYR B 20 0.110 -9.605 3.445 1.00 0.00 H new ATOM 0 HD2 TYR B 20 1.230 -5.529 2.934 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -1.377 -8.965 5.292 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -0.248 -4.889 4.785 1.00 0.00 H new ATOM 0 HH TYR B 20 -1.681 -5.559 6.320 1.00 0.00 H new ATOM 151 N GLY B 21 0.485 -10.538 0.741 1.00 0.00 N ATOM 152 CA GLY B 21 -0.393 -11.690 0.838 1.00 0.00 C ATOM 153 C GLY B 21 -1.335 -11.794 -0.344 1.00 0.00 C ATOM 154 O GLY B 21 -2.539 -12.026 -0.135 1.00 0.00 O ATOM 155 OXT GLY B 21 -0.878 -11.618 -1.492 1.00 0.00 O ATOM 0 H GLY B 21 1.480 -10.760 0.742 1.00 0.00 H new ATOM 0 HA2 GLY B 21 0.207 -12.598 0.903 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.974 -11.626 1.758 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 4.178 -3.515 0.928 1.00 0.00 N ATOM 161 CA GLY A 1 5.499 -4.080 0.760 1.00 0.00 C ATOM 162 C GLY A 1 5.826 -4.342 -0.695 1.00 0.00 C ATOM 163 O GLY A 1 6.933 -4.057 -1.148 1.00 0.00 O ATOM 0 H2 GLY A 1 3.996 -3.352 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.240 -3.400 1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.568 -5.013 1.320 1.00 0.00 H new ATOM 167 N GLY A 2 4.865 -4.887 -1.428 1.00 0.00 N ATOM 168 CA GLY A 2 5.080 -5.182 -2.830 1.00 0.00 C ATOM 169 C GLY A 2 3.823 -5.674 -3.497 1.00 0.00 C ATOM 170 O GLY A 2 2.766 -5.054 -3.388 1.00 0.00 O ATOM 0 H GLY A 2 3.939 -5.130 -1.076 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.435 -4.286 -3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.862 -5.935 -2.927 1.00 0.00 H new ATOM 174 N ALA A 3 3.938 -6.795 -4.173 1.00 0.00 N ATOM 175 CA ALA A 3 2.804 -7.401 -4.847 1.00 0.00 C ATOM 176 C ALA A 3 2.058 -8.311 -3.879 1.00 0.00 C ATOM 177 O ALA A 3 2.677 -9.093 -3.159 1.00 0.00 O ATOM 178 CB ALA A 3 3.263 -8.181 -6.070 1.00 0.00 C ATOM 0 H ALA A 3 4.812 -7.312 -4.273 1.00 0.00 H new ATOM 0 HA ALA A 3 2.129 -6.614 -5.183 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.399 -8.628 -6.562 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.767 -7.507 -6.763 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.952 -8.967 -5.762 1.00 0.00 H new ATOM 184 N GLY A 4 0.738 -8.202 -3.854 1.00 0.00 N ATOM 185 CA GLY A 4 -0.050 -9.024 -2.960 1.00 0.00 C ATOM 186 C GLY A 4 -1.533 -8.763 -3.103 1.00 0.00 C ATOM 187 O GLY A 4 -2.028 -8.570 -4.214 1.00 0.00 O ATOM 0 H GLY A 4 0.199 -7.560 -4.436 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.153 -10.076 -3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.253 -8.833 -1.931 1.00 0.00 H new ATOM 191 N HIS A 5 -2.248 -8.759 -1.985 1.00 0.00 N ATOM 192 CA HIS A 5 -3.687 -8.523 -2.002 1.00 0.00 C ATOM 193 C HIS A 5 -4.088 -7.498 -0.948 1.00 0.00 C ATOM 194 O HIS A 5 -4.876 -6.595 -1.221 1.00 0.00 O ATOM 195 CB HIS A 5 -4.464 -9.826 -1.772 1.00 0.00 C ATOM 196 CG HIS A 5 -4.242 -10.870 -2.826 1.00 0.00 C ATOM 197 ND1 HIS A 5 -3.102 -11.639 -2.902 1.00 0.00 N ATOM 198 CD2 HIS A 5 -5.019 -11.257 -3.865 1.00 0.00 C ATOM 199 CE1 HIS A 5 -3.181 -12.448 -3.936 1.00 0.00 C ATOM 200 NE2 HIS A 5 -4.336 -12.239 -4.541 1.00 0.00 N ATOM 0 H HIS A 5 -1.856 -8.916 -1.056 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.938 -8.132 -2.988 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.181 -10.238 -0.803 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.528 -9.597 -1.722 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -2.316 -11.589 -2.254 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.994 -10.866 -4.116 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.429 -13.162 -4.239 1.00 0.00 H new ATOM 209 N VAL A 6 -3.549 -7.641 0.255 1.00 0.00 N ATOM 210 CA VAL A 6 -3.861 -6.723 1.342 1.00 0.00 C ATOM 211 C VAL A 6 -2.936 -5.510 1.291 1.00 0.00 C ATOM 212 O VAL A 6 -1.718 -5.659 1.244 1.00 0.00 O ATOM 213 CB VAL A 6 -3.730 -7.412 2.718 1.00 0.00 C ATOM 214 CG1 VAL A 6 -4.239 -6.506 3.830 1.00 0.00 C ATOM 215 CG2 VAL A 6 -4.474 -8.741 2.726 1.00 0.00 C ATOM 0 H VAL A 6 -2.894 -8.383 0.503 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.895 -6.401 1.215 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.673 -7.609 2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.136 -7.014 4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.657 -5.584 3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.289 -6.270 3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.370 -9.211 3.704 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.530 -8.568 2.517 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.056 -9.397 1.962 1.00 0.00 H new ATOM 225 N PRO A 7 -3.502 -4.293 1.284 1.00 0.00 N ATOM 226 CA PRO A 7 -2.720 -3.053 1.225 1.00 0.00 C ATOM 227 C PRO A 7 -1.856 -2.840 2.466 1.00 0.00 C ATOM 228 O PRO A 7 -2.310 -3.029 3.595 1.00 0.00 O ATOM 229 CB PRO A 7 -3.783 -1.949 1.126 1.00 0.00 C ATOM 230 CG PRO A 7 -5.045 -2.645 0.742 1.00 0.00 C ATOM 231 CD PRO A 7 -4.947 -4.027 1.319 1.00 0.00 C ATOM 0 HA PRO A 7 -2.021 -3.067 0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.896 -1.427 2.076 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.505 -1.202 0.383 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.915 -2.119 1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.156 -2.682 -0.342 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.342 -4.070 2.334 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.506 -4.753 0.728 1.00 0.00 H new ATOM 239 N GLU A 8 -0.611 -2.436 2.246 1.00 0.00 N ATOM 240 CA GLU A 8 0.320 -2.184 3.339 1.00 0.00 C ATOM 241 C GLU A 8 0.717 -0.714 3.390 1.00 0.00 C ATOM 242 O GLU A 8 1.898 -0.371 3.337 1.00 0.00 O ATOM 243 CB GLU A 8 1.566 -3.068 3.220 1.00 0.00 C ATOM 244 CG GLU A 8 1.919 -3.451 1.792 1.00 0.00 C ATOM 245 CD GLU A 8 3.274 -4.119 1.681 1.00 0.00 C ATOM 246 OE1 GLU A 8 3.481 -5.190 2.287 1.00 0.00 O ATOM 0 H GLU A 8 -0.222 -2.275 1.317 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.190 -2.436 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.413 -2.546 3.665 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.411 -3.977 3.801 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.155 -4.123 1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.907 -2.558 1.168 1.00 0.00 H new ATOM 253 N TYR A 9 -0.280 0.146 3.503 1.00 0.00 N ATOM 254 CA TYR A 9 -0.053 1.581 3.578 1.00 0.00 C ATOM 255 C TYR A 9 -1.268 2.272 4.166 1.00 0.00 C ATOM 256 O TYR A 9 -2.390 1.773 4.069 1.00 0.00 O ATOM 257 CB TYR A 9 0.269 2.173 2.201 1.00 0.00 C ATOM 258 CG TYR A 9 0.606 3.653 2.226 1.00 0.00 C ATOM 259 CD1 TYR A 9 1.706 4.124 2.934 1.00 0.00 C ATOM 260 CD2 TYR A 9 -0.182 4.577 1.551 1.00 0.00 C ATOM 261 CE1 TYR A 9 2.010 5.474 2.967 1.00 0.00 C ATOM 262 CE2 TYR A 9 0.117 5.927 1.578 1.00 0.00 C ATOM 263 CZ TYR A 9 1.213 6.370 2.288 1.00 0.00 C ATOM 264 OH TYR A 9 1.512 7.716 2.317 1.00 0.00 O ATOM 0 H TYR A 9 -1.262 -0.126 3.545 1.00 0.00 H new ATOM 0 HA TYR A 9 0.808 1.748 4.225 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.109 1.627 1.770 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.585 2.017 1.542 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.334 3.425 3.467 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.043 4.235 0.996 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.868 5.823 3.522 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.505 6.631 1.045 1.00 0.00 H new ATOM 0 HH TYR A 9 2.092 7.939 1.559 1.00 0.00 H new ATOM 274 N PHE A 10 -1.022 3.418 4.762 1.00 0.00 N ATOM 275 CA PHE A 10 -2.058 4.228 5.375 1.00 0.00 C ATOM 276 C PHE A 10 -1.545 5.649 5.525 1.00 0.00 C ATOM 277 O PHE A 10 -0.330 5.856 5.297 1.00 0.00 O ATOM 278 CB PHE A 10 -2.477 3.646 6.737 1.00 0.00 C ATOM 279 CG PHE A 10 -1.329 3.310 7.656 1.00 0.00 C ATOM 280 CD1 PHE A 10 -0.522 4.305 8.190 1.00 0.00 C ATOM 281 CD2 PHE A 10 -1.067 1.991 7.994 1.00 0.00 C ATOM 282 CE1 PHE A 10 0.523 3.990 9.036 1.00 0.00 C ATOM 283 CE2 PHE A 10 -0.023 1.671 8.841 1.00 0.00 C ATOM 284 CZ PHE A 10 0.773 2.671 9.362 1.00 0.00 C ATOM 285 OXT PHE A 10 -2.338 6.555 5.850 1.00 0.00 O ATOM 0 H PHE A 10 -0.088 3.820 4.837 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.943 4.228 4.738 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.129 4.362 7.238 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.065 2.744 6.567 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.714 5.338 7.941 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.687 1.204 7.590 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.144 4.774 9.443 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.170 0.639 9.095 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.590 2.423 10.023 1.00 0.00 H new TER 295 PHE A 10