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= -0.629 (180deg=-0.00569) USER MOD Set 1.2: B 18 SER OG : rot -179:sc= -0.636 USER MOD Single : A 5 HIS : no HE2:sc= -0.491! C(o=-0.49!,f=-7.4!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : B 15 THR OG1 : rot 43:sc= 0.0303 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 6.561 13.916 -5.707 1.00 0.00 N ATOM 2 CA VAL B 11 5.383 14.365 -4.930 1.00 0.00 C ATOM 3 C VAL B 11 4.172 13.522 -5.295 1.00 0.00 C ATOM 4 O VAL B 11 4.104 12.986 -6.399 1.00 0.00 O ATOM 5 CB VAL B 11 5.067 15.858 -5.178 1.00 0.00 C ATOM 6 CG1 VAL B 11 6.192 16.736 -4.652 1.00 0.00 C ATOM 7 CG2 VAL B 11 4.827 16.127 -6.658 1.00 0.00 C ATOM 0 HA VAL B 11 5.618 14.242 -3.873 1.00 0.00 H new ATOM 0 HB VAL B 11 4.153 16.104 -4.637 1.00 0.00 H new ATOM 0 HG11 VAL B 11 5.952 17.783 -4.835 1.00 0.00 H new ATOM 0 HG12 VAL B 11 6.310 16.573 -3.581 1.00 0.00 H new ATOM 0 HG13 VAL B 11 7.121 16.482 -5.162 1.00 0.00 H new ATOM 0 HG21 VAL B 11 4.607 17.184 -6.805 1.00 0.00 H new ATOM 0 HG22 VAL B 11 5.718 15.860 -7.226 1.00 0.00 H new ATOM 0 HG23 VAL B 11 3.984 15.529 -7.004 1.00 0.00 H new ATOM 19 N GLY B 12 3.235 13.396 -4.368 1.00 0.00 N ATOM 20 CA GLY B 12 2.046 12.609 -4.613 1.00 0.00 C ATOM 21 C GLY B 12 1.198 12.484 -3.369 1.00 0.00 C ATOM 22 O GLY B 12 1.180 13.392 -2.539 1.00 0.00 O ATOM 0 H GLY B 12 3.278 13.828 -3.445 1.00 0.00 H new ATOM 0 HA2 GLY B 12 1.461 13.070 -5.409 1.00 0.00 H new ATOM 0 HA3 GLY B 12 2.331 11.616 -4.961 1.00 0.00 H new ATOM 26 N ILE B 13 0.513 11.360 -3.229 1.00 0.00 N ATOM 27 CA ILE B 13 -0.327 11.122 -2.065 1.00 0.00 C ATOM 28 C ILE B 13 0.521 10.754 -0.850 1.00 0.00 C ATOM 29 O ILE B 13 1.350 9.847 -0.909 1.00 0.00 O ATOM 30 CB ILE B 13 -1.369 10.011 -2.333 1.00 0.00 C ATOM 31 CG1 ILE B 13 -0.700 8.771 -2.941 1.00 0.00 C ATOM 32 CG2 ILE B 13 -2.470 10.532 -3.248 1.00 0.00 C ATOM 33 CD1 ILE B 13 -1.651 7.618 -3.185 1.00 0.00 C ATOM 0 H ILE B 13 0.522 10.598 -3.907 1.00 0.00 H new ATOM 0 HA ILE B 13 -0.862 12.049 -1.858 1.00 0.00 H new ATOM 0 HB ILE B 13 -1.816 9.720 -1.382 1.00 0.00 H new ATOM 0 HG12 ILE B 13 -0.232 9.049 -3.885 1.00 0.00 H new ATOM 0 HG13 ILE B 13 0.097 8.437 -2.276 1.00 0.00 H new ATOM 0 HG21 ILE B 13 -3.197 9.741 -3.429 1.00 0.00 H new ATOM 0 HG22 ILE B 13 -2.966 11.379 -2.775 1.00 0.00 H new ATOM 0 HG23 ILE B 13 -2.035 10.849 -4.196 1.00 0.00 H new ATOM 0 HD11 ILE B 13 -1.103 6.780 -3.616 1.00 0.00 H new ATOM 0 HD12 ILE B 13 -2.101 7.311 -2.241 1.00 0.00 H new ATOM 0 HD13 ILE B 13 -2.434 7.932 -3.875 1.00 0.00 H new ATOM 45 N GLY B 14 0.311 11.468 0.248 1.00 0.00 N ATOM 46 CA GLY B 14 1.061 11.209 1.465 1.00 0.00 C ATOM 47 C GLY B 14 0.434 10.121 2.310 1.00 0.00 C ATOM 48 O GLY B 14 0.395 10.213 3.535 1.00 0.00 O ATOM 0 H GLY B 14 -0.368 12.226 0.319 1.00 0.00 H new ATOM 0 HA2 GLY B 14 2.080 10.922 1.206 1.00 0.00 H new ATOM 0 HA3 GLY B 14 1.127 12.126 2.050 1.00 0.00 H new ATOM 52 N THR B 15 -0.060 9.096 1.648 1.00 0.00 N ATOM 53 CA THR B 15 -0.693 7.979 2.322 1.00 0.00 C ATOM 54 C THR B 15 0.340 6.942 2.752 1.00 0.00 C ATOM 55 O THR B 15 1.155 6.500 1.941 1.00 0.00 O ATOM 56 CB THR B 15 -1.734 7.319 1.404 1.00 0.00 C ATOM 57 OG1 THR B 15 -1.181 7.155 0.092 1.00 0.00 O ATOM 58 CG2 THR B 15 -3.001 8.157 1.326 1.00 0.00 C ATOM 0 H THR B 15 -0.035 9.012 0.632 1.00 0.00 H new ATOM 0 HA THR B 15 -1.190 8.365 3.212 1.00 0.00 H new ATOM 0 HB THR B 15 -1.993 6.345 1.819 1.00 0.00 H new ATOM 0 HG1 THR B 15 -0.260 6.828 0.164 1.00 0.00 H new ATOM 0 HG21 THR B 15 -3.721 7.668 0.670 1.00 0.00 H new ATOM 0 HG22 THR B 15 -3.430 8.261 2.323 1.00 0.00 H new ATOM 0 HG23 THR B 15 -2.761 9.143 0.929 1.00 0.00 H new ATOM 66 N PRO B 16 0.318 6.538 4.033 1.00 0.00 N ATOM 67 CA PRO B 16 1.254 5.545 4.576 1.00 0.00 C ATOM 68 C PRO B 16 0.926 4.119 4.125 1.00 0.00 C ATOM 69 O PRO B 16 0.765 3.213 4.945 1.00 0.00 O ATOM 70 CB PRO B 16 1.074 5.689 6.088 1.00 0.00 C ATOM 71 CG PRO B 16 -0.327 6.164 6.257 1.00 0.00 C ATOM 72 CD PRO B 16 -0.627 7.023 5.058 1.00 0.00 C ATOM 0 HA PRO B 16 2.275 5.715 4.234 1.00 0.00 H new ATOM 0 HB2 PRO B 16 1.235 4.739 6.598 1.00 0.00 H new ATOM 0 HB3 PRO B 16 1.787 6.400 6.506 1.00 0.00 H new ATOM 0 HG2 PRO B 16 -1.018 5.323 6.316 1.00 0.00 H new ATOM 0 HG3 PRO B 16 -0.436 6.733 7.180 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -1.662 6.910 4.734 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.474 8.080 5.275 1.00 0.00 H new ATOM 80 N ILE B 17 0.825 3.932 2.817 1.00 0.00 N ATOM 81 CA ILE B 17 0.517 2.629 2.247 1.00 0.00 C ATOM 82 C ILE B 17 1.697 1.678 2.419 1.00 0.00 C ATOM 83 O ILE B 17 2.854 2.091 2.385 1.00 0.00 O ATOM 84 CB ILE B 17 0.153 2.730 0.748 1.00 0.00 C ATOM 85 CG1 ILE B 17 -0.932 3.788 0.526 1.00 0.00 C ATOM 86 CG2 ILE B 17 -0.309 1.382 0.205 1.00 0.00 C ATOM 87 CD1 ILE B 17 -2.211 3.529 1.297 1.00 0.00 C ATOM 0 H ILE B 17 0.953 4.672 2.127 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.348 2.240 2.784 1.00 0.00 H new ATOM 0 HB ILE B 17 1.050 3.029 0.206 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -0.538 4.763 0.812 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -1.165 3.838 -0.538 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -0.559 1.482 -0.851 1.00 0.00 H new ATOM 0 HG22 ILE B 17 0.490 0.650 0.322 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -1.189 1.050 0.756 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.929 4.321 1.087 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -2.630 2.570 0.994 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -1.994 3.509 2.365 1.00 0.00 H new ATOM 99 N SER B 18 1.389 0.411 2.602 1.00 0.00 N ATOM 100 CA SER B 18 2.401 -0.613 2.781 1.00 0.00 C ATOM 101 C SER B 18 1.940 -1.920 2.147 1.00 0.00 C ATOM 102 O SER B 18 1.023 -1.919 1.323 1.00 0.00 O ATOM 103 CB SER B 18 2.697 -0.780 4.270 1.00 0.00 C ATOM 104 OG SER B 18 1.519 -0.601 5.036 1.00 0.00 O ATOM 0 H SER B 18 0.432 0.061 2.631 1.00 0.00 H new ATOM 0 HA SER B 18 3.323 -0.314 2.283 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.110 -1.771 4.455 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.452 -0.057 4.580 1.00 0.00 H new ATOM 0 HG SER B 18 1.730 -0.697 5.988 1.00 0.00 H new ATOM 110 N PHE B 19 2.576 -3.025 2.507 1.00 0.00 N ATOM 111 CA PHE B 19 2.229 -4.323 1.935 1.00 0.00 C ATOM 112 C PHE B 19 2.102 -5.391 3.012 1.00 0.00 C ATOM 113 O PHE B 19 2.334 -5.136 4.195 1.00 0.00 O ATOM 114 CB PHE B 19 3.295 -4.768 0.919 1.00 0.00 C ATOM 115 CG PHE B 19 3.565 -3.787 -0.192 1.00 0.00 C ATOM 116 CD1 PHE B 19 4.339 -2.657 0.027 1.00 0.00 C ATOM 117 CD2 PHE B 19 3.046 -3.999 -1.458 1.00 0.00 C ATOM 118 CE1 PHE B 19 4.587 -1.760 -0.993 1.00 0.00 C ATOM 119 CE2 PHE B 19 3.291 -3.105 -2.483 1.00 0.00 C ATOM 120 CZ PHE B 19 4.062 -1.984 -2.250 1.00 0.00 C ATOM 0 H PHE B 19 3.333 -3.052 3.190 1.00 0.00 H new ATOM 0 HA PHE B 19 1.267 -4.207 1.436 1.00 0.00 H new ATOM 0 HB2 PHE B 19 4.227 -4.956 1.452 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.983 -5.715 0.479 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.753 -2.476 1.008 1.00 0.00 H new ATOM 0 HD2 PHE B 19 2.442 -4.874 -1.647 1.00 0.00 H new ATOM 0 HE1 PHE B 19 5.191 -0.884 -0.808 1.00 0.00 H new ATOM 0 HE2 PHE B 19 2.880 -3.283 -3.466 1.00 0.00 H new ATOM 0 HZ PHE B 19 4.254 -1.284 -3.049 1.00 0.00 H new ATOM 130 N TYR B 20 1.744 -6.588 2.573 1.00 0.00 N ATOM 131 CA TYR B 20 1.595 -7.743 3.448 1.00 0.00 C ATOM 132 C TYR B 20 1.704 -9.017 2.630 1.00 0.00 C ATOM 133 O TYR B 20 1.577 -8.984 1.402 1.00 0.00 O ATOM 134 CB TYR B 20 0.269 -7.721 4.229 1.00 0.00 C ATOM 135 CG TYR B 20 -0.990 -7.614 3.382 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.344 -8.609 2.476 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.833 -6.520 3.505 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.494 -8.510 1.719 1.00 0.00 C ATOM 139 CE2 TYR B 20 -2.986 -6.414 2.752 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.311 -7.410 1.860 1.00 0.00 C ATOM 141 OH TYR B 20 -4.457 -7.306 1.105 1.00 0.00 O ATOM 0 H TYR B 20 1.547 -6.788 1.592 1.00 0.00 H new ATOM 0 HA TYR B 20 2.397 -7.706 4.185 1.00 0.00 H new ATOM 0 HB2 TYR B 20 0.206 -8.629 4.829 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.291 -6.881 4.923 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -0.708 -9.474 2.363 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.583 -5.735 4.204 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -2.752 -9.291 1.019 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.629 -5.554 2.863 1.00 0.00 H new ATOM 0 HH TYR B 20 -4.920 -6.471 1.326 1.00 0.00 H new ATOM 151 N GLY B 21 1.948 -10.123 3.313 1.00 0.00 N ATOM 152 CA GLY B 21 2.080 -11.405 2.644 1.00 0.00 C ATOM 153 C GLY B 21 3.195 -11.409 1.619 1.00 0.00 C ATOM 154 O GLY B 21 4.286 -10.882 1.917 1.00 0.00 O ATOM 155 OXT GLY B 21 2.984 -11.917 0.503 1.00 0.00 O ATOM 0 H GLY B 21 2.058 -10.159 4.326 1.00 0.00 H new ATOM 0 HA2 GLY B 21 2.269 -12.181 3.386 1.00 0.00 H new ATOM 0 HA3 GLY B 21 1.139 -11.655 2.154 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 0.355 -2.929 5.767 1.00 0.00 N ATOM 161 CA GLY A 1 0.669 -3.057 7.173 1.00 0.00 C ATOM 162 C GLY A 1 2.157 -2.940 7.422 1.00 0.00 C ATOM 163 O GLY A 1 2.586 -2.416 8.448 1.00 0.00 O ATOM 0 H2 GLY A 1 -0.673 -3.014 5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.143 -2.286 7.736 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.312 -4.019 7.540 1.00 0.00 H new ATOM 167 N GLY A 2 2.944 -3.433 6.475 1.00 0.00 N ATOM 168 CA GLY A 2 4.384 -3.383 6.598 1.00 0.00 C ATOM 169 C GLY A 2 5.060 -3.932 5.369 1.00 0.00 C ATOM 170 O GLY A 2 4.702 -3.579 4.243 1.00 0.00 O ATOM 0 H GLY A 2 2.605 -3.870 5.618 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.701 -2.353 6.760 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.696 -3.954 7.472 1.00 0.00 H new ATOM 174 N ALA A 3 6.020 -4.804 5.584 1.00 0.00 N ATOM 175 CA ALA A 3 6.739 -5.435 4.491 1.00 0.00 C ATOM 176 C ALA A 3 5.969 -6.657 4.007 1.00 0.00 C ATOM 177 O ALA A 3 5.490 -7.451 4.816 1.00 0.00 O ATOM 178 CB ALA A 3 8.144 -5.823 4.928 1.00 0.00 C ATOM 0 H ALA A 3 6.325 -5.096 6.512 1.00 0.00 H new ATOM 0 HA ALA A 3 6.827 -4.725 3.668 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.667 -6.294 4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.687 -4.931 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.086 -6.522 5.762 1.00 0.00 H new ATOM 184 N GLY A 4 5.843 -6.802 2.697 1.00 0.00 N ATOM 185 CA GLY A 4 5.124 -7.931 2.149 1.00 0.00 C ATOM 186 C GLY A 4 5.122 -7.927 0.637 1.00 0.00 C ATOM 187 O GLY A 4 6.119 -7.559 0.014 1.00 0.00 O ATOM 0 H GLY A 4 6.226 -6.158 2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.576 -8.856 2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.096 -7.916 2.512 1.00 0.00 H new ATOM 191 N HIS A 5 4.010 -8.336 0.041 1.00 0.00 N ATOM 192 CA HIS A 5 3.899 -8.377 -1.411 1.00 0.00 C ATOM 193 C HIS A 5 2.626 -7.686 -1.885 1.00 0.00 C ATOM 194 O HIS A 5 2.652 -6.912 -2.840 1.00 0.00 O ATOM 195 CB HIS A 5 3.923 -9.823 -1.926 1.00 0.00 C ATOM 196 CG HIS A 5 5.201 -10.553 -1.639 1.00 0.00 C ATOM 197 ND1 HIS A 5 5.540 -11.026 -0.390 1.00 0.00 N ATOM 198 CD2 HIS A 5 6.238 -10.874 -2.449 1.00 0.00 C ATOM 199 CE1 HIS A 5 6.723 -11.600 -0.439 1.00 0.00 C ATOM 200 NE2 HIS A 5 7.171 -11.523 -1.678 1.00 0.00 N ATOM 0 H HIS A 5 3.174 -8.643 0.539 1.00 0.00 H new ATOM 0 HA HIS A 5 4.759 -7.844 -1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.095 -10.371 -1.477 1.00 0.00 H new ATOM 0 HB3 HIS A 5 3.754 -9.817 -3.003 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.961 -10.944 0.446 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.317 -10.660 -3.505 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.239 -12.056 0.393 1.00 0.00 H new ATOM 209 N VAL A 6 1.513 -7.966 -1.220 1.00 0.00 N ATOM 210 CA VAL A 6 0.239 -7.362 -1.586 1.00 0.00 C ATOM 211 C VAL A 6 0.038 -6.053 -0.827 1.00 0.00 C ATOM 212 O VAL A 6 0.135 -6.022 0.398 1.00 0.00 O ATOM 213 CB VAL A 6 -0.942 -8.314 -1.298 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.248 -7.738 -1.828 1.00 0.00 C ATOM 215 CG2 VAL A 6 -0.680 -9.690 -1.895 1.00 0.00 C ATOM 0 H VAL A 6 1.466 -8.606 -0.427 1.00 0.00 H new ATOM 0 HA VAL A 6 0.264 -7.163 -2.657 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.034 -8.420 -0.217 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.064 -8.428 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.445 -6.780 -1.346 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.171 -7.593 -2.906 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.524 -10.346 -1.681 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.554 -9.601 -2.974 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.226 -10.110 -1.458 1.00 0.00 H new ATOM 225 N PRO A 7 -0.230 -4.952 -1.546 1.00 0.00 N ATOM 226 CA PRO A 7 -0.433 -3.633 -0.935 1.00 0.00 C ATOM 227 C PRO A 7 -1.682 -3.571 -0.060 1.00 0.00 C ATOM 228 O PRO A 7 -2.733 -4.107 -0.416 1.00 0.00 O ATOM 229 CB PRO A 7 -0.576 -2.693 -2.137 1.00 0.00 C ATOM 230 CG PRO A 7 -0.991 -3.570 -3.267 1.00 0.00 C ATOM 231 CD PRO A 7 -0.344 -4.902 -3.014 1.00 0.00 C ATOM 0 HA PRO A 7 0.389 -3.373 -0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.319 -1.918 -1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.364 -2.186 -2.356 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.076 -3.665 -3.310 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.669 -3.155 -4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.950 -5.723 -3.398 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.631 -4.973 -3.496 1.00 0.00 H new ATOM 239 N GLU A 8 -1.562 -2.908 1.084 1.00 0.00 N ATOM 240 CA GLU A 8 -2.679 -2.763 2.013 1.00 0.00 C ATOM 241 C GLU A 8 -3.555 -1.589 1.599 1.00 0.00 C ATOM 242 O GLU A 8 -3.797 -0.667 2.378 1.00 0.00 O ATOM 243 CB GLU A 8 -2.175 -2.568 3.446 1.00 0.00 C ATOM 244 CG GLU A 8 -0.920 -3.360 3.753 1.00 0.00 C ATOM 245 CD GLU A 8 -0.681 -3.557 5.238 1.00 0.00 C ATOM 246 OE1 GLU A 8 -1.455 -4.287 5.889 1.00 0.00 O ATOM 0 H GLU A 8 -0.699 -2.460 1.393 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.272 -3.677 1.982 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.978 -1.509 3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.960 -2.860 4.143 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.987 -4.335 3.271 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.061 -2.848 3.319 1.00 0.00 H new ATOM 253 N TYR A 9 -4.012 -1.631 0.361 1.00 0.00 N ATOM 254 CA TYR A 9 -4.855 -0.582 -0.191 1.00 0.00 C ATOM 255 C TYR A 9 -5.601 -1.098 -1.411 1.00 0.00 C ATOM 256 O TYR A 9 -5.175 -2.062 -2.049 1.00 0.00 O ATOM 257 CB TYR A 9 -4.016 0.646 -0.566 1.00 0.00 C ATOM 258 CG TYR A 9 -4.823 1.813 -1.096 1.00 0.00 C ATOM 259 CD1 TYR A 9 -5.822 2.399 -0.327 1.00 0.00 C ATOM 260 CD2 TYR A 9 -4.585 2.327 -2.364 1.00 0.00 C ATOM 261 CE1 TYR A 9 -6.561 3.462 -0.809 1.00 0.00 C ATOM 262 CE2 TYR A 9 -5.321 3.389 -2.853 1.00 0.00 C ATOM 263 CZ TYR A 9 -6.308 3.952 -2.072 1.00 0.00 C ATOM 264 OH TYR A 9 -7.047 5.006 -2.557 1.00 0.00 O ATOM 0 H TYR A 9 -3.811 -2.390 -0.290 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.579 -0.286 0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.459 0.973 0.312 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.283 0.355 -1.318 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.024 2.017 0.663 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.812 1.889 -2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.333 3.907 -0.199 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.124 3.776 -3.842 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.742 5.231 -3.461 1.00 0.00 H new ATOM 274 N PHE A 10 -6.702 -0.442 -1.721 1.00 0.00 N ATOM 275 CA PHE A 10 -7.533 -0.793 -2.858 1.00 0.00 C ATOM 276 C PHE A 10 -8.398 0.408 -3.213 1.00 0.00 C ATOM 277 O PHE A 10 -8.539 1.293 -2.341 1.00 0.00 O ATOM 278 CB PHE A 10 -8.411 -2.008 -2.525 1.00 0.00 C ATOM 279 CG PHE A 10 -9.181 -2.547 -3.700 1.00 0.00 C ATOM 280 CD1 PHE A 10 -8.537 -2.845 -4.891 1.00 0.00 C ATOM 281 CD2 PHE A 10 -10.548 -2.754 -3.611 1.00 0.00 C ATOM 282 CE1 PHE A 10 -9.243 -3.340 -5.971 1.00 0.00 C ATOM 283 CE2 PHE A 10 -11.259 -3.249 -4.688 1.00 0.00 C ATOM 284 CZ PHE A 10 -10.606 -3.542 -5.869 1.00 0.00 C ATOM 285 OXT PHE A 10 -8.907 0.469 -4.348 1.00 0.00 O ATOM 0 H PHE A 10 -7.048 0.355 -1.188 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.904 -1.059 -3.708 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.780 -2.800 -2.123 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.114 -1.731 -1.739 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.472 -2.689 -4.976 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -11.064 -2.526 -2.690 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.730 -3.569 -6.893 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -12.324 -3.406 -4.606 1.00 0.00 H new ATOM 0 HZ PHE A 10 -11.160 -3.929 -6.712 1.00 0.00 H new TER 295 PHE A 10