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 H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.156 (180deg=-0.156) USER MOD Single : A 5 HIS : no HE2:sc= -0.621! C(o=-0.62!,f=-7.6!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : B 15 THR OG1 : rot 180:sc= -0.126 USER MOD Single : B 18 SER OG : rot -165:sc= 1.33 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 3.774 4.062 0.190 1.00 0.00 N ATOM 2 CA VAL B 11 3.662 5.318 0.969 1.00 0.00 C ATOM 3 C VAL B 11 4.475 6.418 0.304 1.00 0.00 C ATOM 4 O VAL B 11 5.149 6.170 -0.694 1.00 0.00 O ATOM 5 CB VAL B 11 4.143 5.138 2.426 1.00 0.00 C ATOM 6 CG1 VAL B 11 3.229 4.185 3.177 1.00 0.00 C ATOM 7 CG2 VAL B 11 5.584 4.646 2.466 1.00 0.00 C ATOM 0 HA VAL B 11 2.608 5.593 0.992 1.00 0.00 H new ATOM 0 HB VAL B 11 4.105 6.110 2.918 1.00 0.00 H new ATOM 0 HG11 VAL B 11 3.584 4.071 4.201 1.00 0.00 H new ATOM 0 HG12 VAL B 11 2.215 4.585 3.187 1.00 0.00 H new ATOM 0 HG13 VAL B 11 3.231 3.214 2.682 1.00 0.00 H new ATOM 0 HG21 VAL B 11 5.899 4.527 3.503 1.00 0.00 H new ATOM 0 HG22 VAL B 11 5.655 3.687 1.953 1.00 0.00 H new ATOM 0 HG23 VAL B 11 6.230 5.371 1.971 1.00 0.00 H new ATOM 19 N GLY B 12 4.408 7.624 0.852 1.00 0.00 N ATOM 20 CA GLY B 12 5.147 8.739 0.294 1.00 0.00 C ATOM 21 C GLY B 12 4.728 10.053 0.915 1.00 0.00 C ATOM 22 O GLY B 12 4.070 10.062 1.955 1.00 0.00 O ATOM 0 H GLY B 12 3.852 7.850 1.677 1.00 0.00 H new ATOM 0 HA2 GLY B 12 6.214 8.585 0.453 1.00 0.00 H new ATOM 0 HA3 GLY B 12 4.988 8.778 -0.784 1.00 0.00 H new ATOM 26 N ILE B 13 5.096 11.156 0.276 1.00 0.00 N ATOM 27 CA ILE B 13 4.754 12.489 0.767 1.00 0.00 C ATOM 28 C ILE B 13 3.306 12.858 0.391 1.00 0.00 C ATOM 29 O ILE B 13 3.039 13.825 -0.322 1.00 0.00 O ATOM 30 CB ILE B 13 5.770 13.546 0.250 1.00 0.00 C ATOM 31 CG1 ILE B 13 5.458 14.937 0.821 1.00 0.00 C ATOM 32 CG2 ILE B 13 5.809 13.572 -1.276 1.00 0.00 C ATOM 33 CD1 ILE B 13 6.466 15.999 0.431 1.00 0.00 C ATOM 0 H ILE B 13 5.635 11.155 -0.590 1.00 0.00 H new ATOM 0 HA ILE B 13 4.816 12.481 1.855 1.00 0.00 H new ATOM 0 HB ILE B 13 6.760 13.257 0.602 1.00 0.00 H new ATOM 0 HG12 ILE B 13 4.469 15.246 0.481 1.00 0.00 H new ATOM 0 HG13 ILE B 13 5.415 14.872 1.908 1.00 0.00 H new ATOM 0 HG21 ILE B 13 6.528 14.320 -1.609 1.00 0.00 H new ATOM 0 HG22 ILE B 13 6.106 12.592 -1.649 1.00 0.00 H new ATOM 0 HG23 ILE B 13 4.820 13.822 -1.661 1.00 0.00 H new ATOM 0 HD11 ILE B 13 6.178 16.953 0.872 1.00 0.00 H new ATOM 0 HD12 ILE B 13 7.453 15.715 0.795 1.00 0.00 H new ATOM 0 HD13 ILE B 13 6.493 16.094 -0.655 1.00 0.00 H new ATOM 45 N GLY B 14 2.371 12.056 0.874 1.00 0.00 N ATOM 46 CA GLY B 14 0.974 12.280 0.594 1.00 0.00 C ATOM 47 C GLY B 14 0.144 11.092 1.011 1.00 0.00 C ATOM 48 O GLY B 14 0.073 10.756 2.190 1.00 0.00 O ATOM 0 H GLY B 14 2.561 11.245 1.462 1.00 0.00 H new ATOM 0 HA2 GLY B 14 0.632 13.171 1.121 1.00 0.00 H new ATOM 0 HA3 GLY B 14 0.838 12.468 -0.471 1.00 0.00 H new ATOM 52 N THR B 15 -0.465 10.442 0.039 1.00 0.00 N ATOM 53 CA THR B 15 -1.282 9.264 0.298 1.00 0.00 C ATOM 54 C THR B 15 -1.228 8.297 -0.896 1.00 0.00 C ATOM 55 O THR B 15 -2.256 7.944 -1.473 1.00 0.00 O ATOM 56 CB THR B 15 -2.749 9.657 0.589 1.00 0.00 C ATOM 57 OG1 THR B 15 -2.784 10.801 1.454 1.00 0.00 O ATOM 58 CG2 THR B 15 -3.504 8.511 1.251 1.00 0.00 C ATOM 0 H THR B 15 -0.411 10.709 -0.944 1.00 0.00 H new ATOM 0 HA THR B 15 -0.877 8.766 1.179 1.00 0.00 H new ATOM 0 HB THR B 15 -3.229 9.891 -0.361 1.00 0.00 H new ATOM 0 HG1 THR B 15 -3.715 11.047 1.634 1.00 0.00 H new ATOM 0 HG21 THR B 15 -4.532 8.816 1.444 1.00 0.00 H new ATOM 0 HG22 THR B 15 -3.501 7.644 0.591 1.00 0.00 H new ATOM 0 HG23 THR B 15 -3.020 8.252 2.193 1.00 0.00 H new ATOM 66 N PRO B 16 -0.018 7.857 -1.299 1.00 0.00 N ATOM 67 CA PRO B 16 0.151 6.940 -2.421 1.00 0.00 C ATOM 68 C PRO B 16 -0.133 5.497 -2.021 1.00 0.00 C ATOM 69 O PRO B 16 0.430 4.991 -1.042 1.00 0.00 O ATOM 70 CB PRO B 16 1.629 7.105 -2.816 1.00 0.00 C ATOM 71 CG PRO B 16 2.185 8.156 -1.905 1.00 0.00 C ATOM 72 CD PRO B 16 1.277 8.202 -0.712 1.00 0.00 C ATOM 0 HA PRO B 16 -0.540 7.161 -3.234 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.170 6.165 -2.704 1.00 0.00 H new ATOM 0 HB3 PRO B 16 1.723 7.404 -3.860 1.00 0.00 H new ATOM 0 HG2 PRO B 16 3.205 7.913 -1.608 1.00 0.00 H new ATOM 0 HG3 PRO B 16 2.220 9.124 -2.404 1.00 0.00 H new ATOM 0 HD2 PRO B 16 1.578 7.491 0.057 1.00 0.00 H new ATOM 0 HD3 PRO B 16 1.264 9.188 -0.247 1.00 0.00 H new ATOM 80 N ILE B 17 -0.999 4.842 -2.783 1.00 0.00 N ATOM 81 CA ILE B 17 -1.359 3.455 -2.521 1.00 0.00 C ATOM 82 C ILE B 17 -0.141 2.545 -2.638 1.00 0.00 C ATOM 83 O ILE B 17 0.755 2.790 -3.446 1.00 0.00 O ATOM 84 CB ILE B 17 -2.466 2.961 -3.479 1.00 0.00 C ATOM 85 CG1 ILE B 17 -2.045 3.158 -4.941 1.00 0.00 C ATOM 86 CG2 ILE B 17 -3.773 3.687 -3.191 1.00 0.00 C ATOM 87 CD1 ILE B 17 -3.037 2.605 -5.942 1.00 0.00 C ATOM 0 H ILE B 17 -1.467 5.252 -3.591 1.00 0.00 H new ATOM 0 HA ILE B 17 -1.742 3.414 -1.501 1.00 0.00 H new ATOM 0 HB ILE B 17 -2.619 1.895 -3.313 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -1.908 4.223 -5.130 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -1.079 2.679 -5.099 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -4.545 3.330 -3.873 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -4.078 3.493 -2.163 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -3.632 4.759 -3.331 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.670 2.782 -6.953 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -3.157 1.534 -5.782 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -3.999 3.101 -5.813 1.00 0.00 H new ATOM 99 N SER B 18 -0.107 1.504 -1.821 1.00 0.00 N ATOM 100 CA SER B 18 1.001 0.564 -1.827 1.00 0.00 C ATOM 101 C SER B 18 0.590 -0.757 -1.180 1.00 0.00 C ATOM 102 O SER B 18 -0.582 -0.949 -0.855 1.00 0.00 O ATOM 103 CB SER B 18 2.207 1.182 -1.117 1.00 0.00 C ATOM 104 OG SER B 18 1.798 2.092 -0.106 1.00 0.00 O ATOM 0 H SER B 18 -0.838 1.289 -1.143 1.00 0.00 H new ATOM 0 HA SER B 18 1.282 0.349 -2.858 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.816 0.393 -0.675 1.00 0.00 H new ATOM 0 HB3 SER B 18 2.834 1.699 -1.843 1.00 0.00 H new ATOM 0 HG SER B 18 2.561 2.645 0.165 1.00 0.00 H new ATOM 110 N PHE B 19 1.543 -1.669 -1.014 1.00 0.00 N ATOM 111 CA PHE B 19 1.269 -2.979 -0.432 1.00 0.00 C ATOM 112 C PHE B 19 2.330 -3.343 0.596 1.00 0.00 C ATOM 113 O PHE B 19 3.245 -2.562 0.870 1.00 0.00 O ATOM 114 CB PHE B 19 1.250 -4.066 -1.522 1.00 0.00 C ATOM 115 CG PHE B 19 0.259 -3.841 -2.636 1.00 0.00 C ATOM 116 CD1 PHE B 19 0.499 -2.898 -3.624 1.00 0.00 C ATOM 117 CD2 PHE B 19 -0.904 -4.590 -2.703 1.00 0.00 C ATOM 118 CE1 PHE B 19 -0.404 -2.703 -4.651 1.00 0.00 C ATOM 119 CE2 PHE B 19 -1.810 -4.401 -3.729 1.00 0.00 C ATOM 120 CZ PHE B 19 -1.560 -3.455 -4.704 1.00 0.00 C ATOM 0 H PHE B 19 2.518 -1.523 -1.276 1.00 0.00 H new ATOM 0 HA PHE B 19 0.293 -2.926 0.050 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.248 -4.142 -1.955 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.033 -5.025 -1.052 1.00 0.00 H new ATOM 0 HD1 PHE B 19 1.403 -2.309 -3.590 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -1.105 -5.331 -1.944 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -0.206 -1.963 -5.412 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -2.713 -4.992 -3.769 1.00 0.00 H new ATOM 0 HZ PHE B 19 -2.268 -3.304 -5.506 1.00 0.00 H new ATOM 130 N TYR B 20 2.195 -4.536 1.146 1.00 0.00 N ATOM 131 CA TYR B 20 3.129 -5.058 2.134 1.00 0.00 C ATOM 132 C TYR B 20 2.961 -6.559 2.258 1.00 0.00 C ATOM 133 O TYR B 20 1.955 -7.114 1.812 1.00 0.00 O ATOM 134 CB TYR B 20 2.948 -4.397 3.506 1.00 0.00 C ATOM 135 CG TYR B 20 1.589 -4.614 4.146 1.00 0.00 C ATOM 136 CD1 TYR B 20 1.335 -5.733 4.931 1.00 0.00 C ATOM 137 CD2 TYR B 20 0.566 -3.697 3.967 1.00 0.00 C ATOM 138 CE1 TYR B 20 0.099 -5.927 5.518 1.00 0.00 C ATOM 139 CE2 TYR B 20 -0.673 -3.883 4.549 1.00 0.00 C ATOM 140 CZ TYR B 20 -0.901 -4.998 5.324 1.00 0.00 C ATOM 141 OH TYR B 20 -2.132 -5.185 5.905 1.00 0.00 O ATOM 0 H TYR B 20 1.432 -5.175 0.921 1.00 0.00 H new ATOM 0 HA TYR B 20 4.136 -4.825 1.789 1.00 0.00 H new ATOM 0 HB2 TYR B 20 3.716 -4.777 4.180 1.00 0.00 H new ATOM 0 HB3 TYR B 20 3.117 -3.325 3.402 1.00 0.00 H new ATOM 0 HD1 TYR B 20 2.116 -6.463 5.085 1.00 0.00 H new ATOM 0 HD2 TYR B 20 0.740 -2.820 3.361 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -0.083 -6.801 6.125 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -1.459 -3.158 4.397 1.00 0.00 H new ATOM 0 HH TYR B 20 -2.722 -4.439 5.670 1.00 0.00 H new ATOM 151 N GLY B 21 3.950 -7.199 2.852 1.00 0.00 N ATOM 152 CA GLY B 21 3.914 -8.639 3.027 1.00 0.00 C ATOM 153 C GLY B 21 3.823 -9.374 1.706 1.00 0.00 C ATOM 154 O GLY B 21 4.464 -8.932 0.729 1.00 0.00 O ATOM 155 OXT GLY B 21 3.097 -10.380 1.626 1.00 0.00 O ATOM 0 H GLY B 21 4.786 -6.746 3.221 1.00 0.00 H new ATOM 0 HA2 GLY B 21 4.809 -8.961 3.559 1.00 0.00 H new ATOM 0 HA3 GLY B 21 3.060 -8.906 3.649 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 2.831 -0.132 2.253 1.00 0.00 N ATOM 161 CA GLY A 1 4.046 0.654 2.337 1.00 0.00 C ATOM 162 C GLY A 1 4.783 0.745 1.017 1.00 0.00 C ATOM 163 O GLY A 1 5.281 1.810 0.651 1.00 0.00 O ATOM 0 H3 GLY A 1 2.370 -0.159 3.185 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.799 1.659 2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.705 0.215 3.086 1.00 0.00 H new ATOM 167 N GLY A 2 4.847 -0.369 0.303 1.00 0.00 N ATOM 168 CA GLY A 2 5.531 -0.407 -0.974 1.00 0.00 C ATOM 169 C GLY A 2 5.232 -1.685 -1.707 1.00 0.00 C ATOM 170 O GLY A 2 4.072 -2.051 -1.875 1.00 0.00 O ATOM 0 H GLY A 2 4.433 -1.256 0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.224 0.445 -1.581 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.606 -0.316 -0.818 1.00 0.00 H new ATOM 174 N ALA A 3 6.272 -2.368 -2.123 1.00 0.00 N ATOM 175 CA ALA A 3 6.119 -3.635 -2.818 1.00 0.00 C ATOM 176 C ALA A 3 5.720 -4.720 -1.822 1.00 0.00 C ATOM 177 O ALA A 3 6.317 -4.831 -0.751 1.00 0.00 O ATOM 178 CB ALA A 3 7.407 -4.010 -3.536 1.00 0.00 C ATOM 0 H ALA A 3 7.239 -2.071 -1.994 1.00 0.00 H new ATOM 0 HA ALA A 3 5.334 -3.538 -3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.273 -4.962 -4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.657 -3.237 -4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.215 -4.101 -2.810 1.00 0.00 H new ATOM 184 N GLY A 4 4.710 -5.504 -2.165 1.00 0.00 N ATOM 185 CA GLY A 4 4.258 -6.554 -1.277 1.00 0.00 C ATOM 186 C GLY A 4 3.107 -7.341 -1.864 1.00 0.00 C ATOM 187 O GLY A 4 3.080 -7.599 -3.068 1.00 0.00 O ATOM 0 H GLY A 4 4.195 -5.432 -3.043 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.087 -7.229 -1.064 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.950 -6.117 -0.327 1.00 0.00 H new ATOM 191 N HIS A 5 2.156 -7.728 -1.022 1.00 0.00 N ATOM 192 CA HIS A 5 1.003 -8.495 -1.480 1.00 0.00 C ATOM 193 C HIS A 5 -0.294 -7.922 -0.923 1.00 0.00 C ATOM 194 O HIS A 5 -1.272 -7.760 -1.650 1.00 0.00 O ATOM 195 CB HIS A 5 1.123 -9.972 -1.076 1.00 0.00 C ATOM 196 CG HIS A 5 2.313 -10.675 -1.657 1.00 0.00 C ATOM 197 ND1 HIS A 5 3.596 -10.502 -1.187 1.00 0.00 N ATOM 198 CD2 HIS A 5 2.411 -11.544 -2.690 1.00 0.00 C ATOM 199 CE1 HIS A 5 4.430 -11.226 -1.901 1.00 0.00 C ATOM 200 NE2 HIS A 5 3.738 -11.872 -2.823 1.00 0.00 N ATOM 0 H HIS A 5 2.160 -7.525 -0.023 1.00 0.00 H new ATOM 0 HA HIS A 5 0.983 -8.426 -2.568 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.172 -10.037 0.011 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.219 -10.496 -1.386 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.859 -9.903 -0.404 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.597 -11.911 -3.297 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.499 -11.283 -1.758 1.00 0.00 H new ATOM 209 N VAL A 6 -0.301 -7.616 0.367 1.00 0.00 N ATOM 210 CA VAL A 6 -1.482 -7.061 1.010 1.00 0.00 C ATOM 211 C VAL A 6 -1.506 -5.546 0.842 1.00 0.00 C ATOM 212 O VAL A 6 -0.534 -4.868 1.168 1.00 0.00 O ATOM 213 CB VAL A 6 -1.527 -7.415 2.513 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.861 -7.012 3.124 1.00 0.00 C ATOM 215 CG2 VAL A 6 -1.265 -8.899 2.725 1.00 0.00 C ATOM 0 H VAL A 6 0.498 -7.743 0.988 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.357 -7.498 0.530 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.740 -6.854 3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.869 -7.271 4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.002 -5.937 3.012 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.668 -7.539 2.615 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.301 -9.126 3.790 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.025 -9.481 2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.281 -9.154 2.333 1.00 0.00 H new ATOM 225 N PRO A 7 -2.606 -4.996 0.314 1.00 0.00 N ATOM 226 CA PRO A 7 -2.743 -3.554 0.087 1.00 0.00 C ATOM 227 C PRO A 7 -2.764 -2.746 1.382 1.00 0.00 C ATOM 228 O PRO A 7 -3.400 -3.134 2.363 1.00 0.00 O ATOM 229 CB PRO A 7 -4.088 -3.418 -0.640 1.00 0.00 C ATOM 230 CG PRO A 7 -4.428 -4.792 -1.109 1.00 0.00 C ATOM 231 CD PRO A 7 -3.800 -5.732 -0.123 1.00 0.00 C ATOM 0 HA PRO A 7 -1.895 -3.165 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.857 -3.030 0.027 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.013 -2.725 -1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.508 -4.934 -1.150 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.045 -4.967 -2.114 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.468 -5.950 0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.541 -6.686 -0.582 1.00 0.00 H new ATOM 239 N GLU A 8 -2.079 -1.608 1.366 1.00 0.00 N ATOM 240 CA GLU A 8 -2.024 -0.717 2.519 1.00 0.00 C ATOM 241 C GLU A 8 -3.267 0.162 2.573 1.00 0.00 C ATOM 242 O GLU A 8 -3.180 1.389 2.586 1.00 0.00 O ATOM 243 CB GLU A 8 -0.761 0.150 2.479 1.00 0.00 C ATOM 244 CG GLU A 8 0.509 -0.625 2.777 1.00 0.00 C ATOM 245 CD GLU A 8 1.735 0.260 2.889 1.00 0.00 C ATOM 246 OE1 GLU A 8 1.677 1.292 3.587 1.00 0.00 O ATOM 0 H GLU A 8 -1.549 -1.279 0.559 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.990 -1.330 3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.675 0.610 1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.862 0.960 3.201 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.381 -1.177 3.708 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.671 -1.362 1.990 1.00 0.00 H new ATOM 253 N TYR A 9 -4.418 -0.484 2.596 1.00 0.00 N ATOM 254 CA TYR A 9 -5.696 0.208 2.643 1.00 0.00 C ATOM 255 C TYR A 9 -6.783 -0.735 3.130 1.00 0.00 C ATOM 256 O TYR A 9 -6.655 -1.956 3.017 1.00 0.00 O ATOM 257 CB TYR A 9 -6.063 0.770 1.264 1.00 0.00 C ATOM 258 CG TYR A 9 -7.355 1.559 1.238 1.00 0.00 C ATOM 259 CD1 TYR A 9 -7.517 2.689 2.031 1.00 0.00 C ATOM 260 CD2 TYR A 9 -8.412 1.172 0.423 1.00 0.00 C ATOM 261 CE1 TYR A 9 -8.696 3.409 2.014 1.00 0.00 C ATOM 262 CE2 TYR A 9 -9.594 1.887 0.402 1.00 0.00 C ATOM 263 CZ TYR A 9 -9.731 3.004 1.199 1.00 0.00 C ATOM 264 OH TYR A 9 -10.908 3.715 1.183 1.00 0.00 O ATOM 0 H TYR A 9 -4.495 -1.501 2.583 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.609 1.041 3.340 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -5.252 1.411 0.918 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -6.141 -0.056 0.557 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.708 3.009 2.671 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -8.308 0.299 -0.204 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.806 4.285 2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -10.407 1.573 -0.236 1.00 0.00 H new ATOM 0 HH TYR A 9 -11.534 3.298 0.555 1.00 0.00 H new ATOM 274 N PHE A 10 -7.841 -0.155 3.660 1.00 0.00 N ATOM 275 CA PHE A 10 -8.974 -0.904 4.169 1.00 0.00 C ATOM 276 C PHE A 10 -10.175 0.027 4.243 1.00 0.00 C ATOM 277 O PHE A 10 -11.317 -0.466 4.312 1.00 0.00 O ATOM 278 CB PHE A 10 -8.656 -1.480 5.555 1.00 0.00 C ATOM 279 CG PHE A 10 -9.701 -2.426 6.080 1.00 0.00 C ATOM 280 CD1 PHE A 10 -10.149 -3.486 5.306 1.00 0.00 C ATOM 281 CD2 PHE A 10 -10.235 -2.255 7.347 1.00 0.00 C ATOM 282 CE1 PHE A 10 -11.110 -4.355 5.786 1.00 0.00 C ATOM 283 CE2 PHE A 10 -11.196 -3.121 7.832 1.00 0.00 C ATOM 284 CZ PHE A 10 -11.634 -4.173 7.051 1.00 0.00 C ATOM 285 OXT PHE A 10 -9.953 1.258 4.210 1.00 0.00 O ATOM 0 H PHE A 10 -7.940 0.856 3.751 1.00 0.00 H new ATOM 0 HA PHE A 10 -9.194 -1.738 3.503 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.699 -2.001 5.510 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.538 -0.657 6.260 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.742 -3.634 4.317 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.896 -1.435 7.963 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.451 -5.176 5.173 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.605 -2.976 8.821 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.384 -4.852 7.429 1.00 0.00 H new TER 295 PHE A 10