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= -0.428 (180deg=0) USER MOD Set 1.2: B 18 SER OG : rot -134:sc= -0.427 USER MOD Single : A 5 HIS : no HE2:sc= -0.744! C(o=-0.74!,f=-7.4!) USER MOD Single : A 9 TYR OH : rot 180:sc=-0.00323 USER MOD Single : B 15 THR OG1 : rot 180:sc= -0.0254 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 -4.179 9.413 0.571 1.00 0.00 N ATOM 2 CA VAL B 11 -2.710 9.346 0.729 1.00 0.00 C ATOM 3 C VAL B 11 -2.362 8.850 2.124 1.00 0.00 C ATOM 4 O VAL B 11 -2.806 9.424 3.120 1.00 0.00 O ATOM 5 CB VAL B 11 -2.051 10.725 0.500 1.00 0.00 C ATOM 6 CG1 VAL B 11 -0.535 10.623 0.585 1.00 0.00 C ATOM 7 CG2 VAL B 11 -2.475 11.305 -0.841 1.00 0.00 C ATOM 0 HA VAL B 11 -2.327 8.654 -0.021 1.00 0.00 H new ATOM 0 HB VAL B 11 -2.390 11.398 1.288 1.00 0.00 H new ATOM 0 HG11 VAL B 11 -0.094 11.606 0.420 1.00 0.00 H new ATOM 0 HG12 VAL B 11 -0.250 10.258 1.572 1.00 0.00 H new ATOM 0 HG13 VAL B 11 -0.174 9.931 -0.176 1.00 0.00 H new ATOM 0 HG21 VAL B 11 -2.001 12.276 -0.984 1.00 0.00 H new ATOM 0 HG22 VAL B 11 -2.170 10.631 -1.642 1.00 0.00 H new ATOM 0 HG23 VAL B 11 -3.558 11.424 -0.860 1.00 0.00 H new ATOM 19 N GLY B 12 -1.582 7.780 2.187 1.00 0.00 N ATOM 20 CA GLY B 12 -1.192 7.217 3.462 1.00 0.00 C ATOM 21 C GLY B 12 -0.155 8.056 4.178 1.00 0.00 C ATOM 22 O GLY B 12 0.742 8.620 3.548 1.00 0.00 O ATOM 0 H GLY B 12 -1.211 7.290 1.373 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -2.073 7.117 4.096 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -0.797 6.213 3.306 1.00 0.00 H new ATOM 26 N ILE B 13 -0.272 8.136 5.496 1.00 0.00 N ATOM 27 CA ILE B 13 0.671 8.899 6.299 1.00 0.00 C ATOM 28 C ILE B 13 1.996 8.152 6.411 1.00 0.00 C ATOM 29 O ILE B 13 2.020 6.925 6.506 1.00 0.00 O ATOM 30 CB ILE B 13 0.105 9.223 7.706 1.00 0.00 C ATOM 31 CG1 ILE B 13 -0.526 7.987 8.365 1.00 0.00 C ATOM 32 CG2 ILE B 13 -0.914 10.349 7.615 1.00 0.00 C ATOM 33 CD1 ILE B 13 0.447 7.145 9.166 1.00 0.00 C ATOM 0 H ILE B 13 -1.011 7.681 6.032 1.00 0.00 H new ATOM 0 HA ILE B 13 0.841 9.849 5.793 1.00 0.00 H new ATOM 0 HB ILE B 13 0.938 9.541 8.333 1.00 0.00 H new ATOM 0 HG12 ILE B 13 -1.334 8.311 9.021 1.00 0.00 H new ATOM 0 HG13 ILE B 13 -0.975 7.365 7.590 1.00 0.00 H new ATOM 0 HG21 ILE B 13 -1.304 10.568 8.609 1.00 0.00 H new ATOM 0 HG22 ILE B 13 -0.436 11.240 7.209 1.00 0.00 H new ATOM 0 HG23 ILE B 13 -1.733 10.047 6.962 1.00 0.00 H new ATOM 0 HD11 ILE B 13 -0.079 6.293 9.597 1.00 0.00 H new ATOM 0 HD12 ILE B 13 1.242 6.787 8.512 1.00 0.00 H new ATOM 0 HD13 ILE B 13 0.878 7.748 9.965 1.00 0.00 H new ATOM 45 N GLY B 14 3.098 8.889 6.365 1.00 0.00 N ATOM 46 CA GLY B 14 4.411 8.271 6.437 1.00 0.00 C ATOM 47 C GLY B 14 4.867 7.739 5.094 1.00 0.00 C ATOM 48 O GLY B 14 6.012 7.934 4.689 1.00 0.00 O ATOM 0 H GLY B 14 3.108 9.905 6.279 1.00 0.00 H new ATOM 0 HA2 GLY B 14 5.134 9.000 6.802 1.00 0.00 H new ATOM 0 HA3 GLY B 14 4.388 7.456 7.160 1.00 0.00 H new ATOM 52 N THR B 15 3.961 7.079 4.403 1.00 0.00 N ATOM 53 CA THR B 15 4.235 6.520 3.092 1.00 0.00 C ATOM 54 C THR B 15 2.963 6.570 2.246 1.00 0.00 C ATOM 55 O THR B 15 1.933 6.015 2.629 1.00 0.00 O ATOM 56 CB THR B 15 4.744 5.067 3.199 1.00 0.00 C ATOM 57 OG1 THR B 15 5.805 4.995 4.161 1.00 0.00 O ATOM 58 CG2 THR B 15 5.252 4.568 1.855 1.00 0.00 C ATOM 0 H THR B 15 3.011 6.914 4.734 1.00 0.00 H new ATOM 0 HA THR B 15 5.017 7.113 2.618 1.00 0.00 H new ATOM 0 HB THR B 15 3.912 4.437 3.514 1.00 0.00 H new ATOM 0 HG1 THR B 15 6.124 4.071 4.227 1.00 0.00 H new ATOM 0 HG21 THR B 15 5.605 3.542 1.958 1.00 0.00 H new ATOM 0 HG22 THR B 15 4.443 4.602 1.125 1.00 0.00 H new ATOM 0 HG23 THR B 15 6.072 5.202 1.518 1.00 0.00 H new ATOM 66 N PRO B 16 3.015 7.273 1.102 1.00 0.00 N ATOM 67 CA PRO B 16 1.861 7.443 0.209 1.00 0.00 C ATOM 68 C PRO B 16 1.252 6.127 -0.270 1.00 0.00 C ATOM 69 O PRO B 16 0.034 5.957 -0.239 1.00 0.00 O ATOM 70 CB PRO B 16 2.427 8.231 -0.982 1.00 0.00 C ATOM 71 CG PRO B 16 3.911 8.133 -0.858 1.00 0.00 C ATOM 72 CD PRO B 16 4.194 7.996 0.608 1.00 0.00 C ATOM 0 HA PRO B 16 1.045 7.945 0.729 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.084 7.812 -1.928 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.099 9.270 -0.956 1.00 0.00 H new ATOM 0 HG2 PRO B 16 4.293 7.275 -1.411 1.00 0.00 H new ATOM 0 HG3 PRO B 16 4.396 9.019 -1.268 1.00 0.00 H new ATOM 0 HD2 PRO B 16 5.114 7.442 0.792 1.00 0.00 H new ATOM 0 HD3 PRO B 16 4.305 8.967 1.091 1.00 0.00 H new ATOM 80 N ILE B 17 2.092 5.204 -0.719 1.00 0.00 N ATOM 81 CA ILE B 17 1.611 3.918 -1.209 1.00 0.00 C ATOM 82 C ILE B 17 2.254 2.767 -0.449 1.00 0.00 C ATOM 83 O ILE B 17 3.404 2.853 -0.024 1.00 0.00 O ATOM 84 CB ILE B 17 1.865 3.721 -2.732 1.00 0.00 C ATOM 85 CG1 ILE B 17 3.353 3.473 -3.043 1.00 0.00 C ATOM 86 CG2 ILE B 17 1.353 4.917 -3.523 1.00 0.00 C ATOM 87 CD1 ILE B 17 4.253 4.674 -2.832 1.00 0.00 C ATOM 0 H ILE B 17 3.105 5.320 -0.754 1.00 0.00 H new ATOM 0 HA ILE B 17 0.534 3.919 -1.041 1.00 0.00 H new ATOM 0 HB ILE B 17 1.313 2.832 -3.036 1.00 0.00 H new ATOM 0 HG12 ILE B 17 3.709 2.655 -2.417 1.00 0.00 H new ATOM 0 HG13 ILE B 17 3.444 3.145 -4.079 1.00 0.00 H new ATOM 0 HG21 ILE B 17 1.541 4.758 -4.585 1.00 0.00 H new ATOM 0 HG22 ILE B 17 0.282 5.031 -3.357 1.00 0.00 H new ATOM 0 HG23 ILE B 17 1.869 5.819 -3.194 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.281 4.406 -3.076 1.00 0.00 H new ATOM 0 HD12 ILE B 17 3.928 5.490 -3.478 1.00 0.00 H new ATOM 0 HD13 ILE B 17 4.198 4.992 -1.791 1.00 0.00 H new ATOM 99 N SER B 18 1.511 1.687 -0.293 1.00 0.00 N ATOM 100 CA SER B 18 2.009 0.511 0.394 1.00 0.00 C ATOM 101 C SER B 18 1.606 -0.740 -0.371 1.00 0.00 C ATOM 102 O SER B 18 1.037 -0.648 -1.462 1.00 0.00 O ATOM 103 CB SER B 18 1.487 0.468 1.828 1.00 0.00 C ATOM 104 OG SER B 18 0.144 0.919 1.897 1.00 0.00 O ATOM 0 H SER B 18 0.554 1.601 -0.636 1.00 0.00 H new ATOM 0 HA SER B 18 3.097 0.557 0.437 1.00 0.00 H new ATOM 0 HB2 SER B 18 1.552 -0.550 2.211 1.00 0.00 H new ATOM 0 HB3 SER B 18 2.116 1.089 2.466 1.00 0.00 H new ATOM 0 HG SER B 18 0.049 1.551 2.640 1.00 0.00 H new ATOM 110 N PHE B 19 1.909 -1.902 0.187 1.00 0.00 N ATOM 111 CA PHE B 19 1.588 -3.165 -0.465 1.00 0.00 C ATOM 112 C PHE B 19 1.086 -4.189 0.546 1.00 0.00 C ATOM 113 O PHE B 19 1.144 -3.968 1.756 1.00 0.00 O ATOM 114 CB PHE B 19 2.823 -3.743 -1.179 1.00 0.00 C ATOM 115 CG PHE B 19 3.457 -2.832 -2.198 1.00 0.00 C ATOM 116 CD1 PHE B 19 4.305 -1.806 -1.807 1.00 0.00 C ATOM 117 CD2 PHE B 19 3.218 -3.016 -3.550 1.00 0.00 C ATOM 118 CE1 PHE B 19 4.895 -0.979 -2.743 1.00 0.00 C ATOM 119 CE2 PHE B 19 3.807 -2.193 -4.491 1.00 0.00 C ATOM 120 CZ PHE B 19 4.646 -1.173 -4.087 1.00 0.00 C ATOM 0 H PHE B 19 2.376 -1.998 1.089 1.00 0.00 H new ATOM 0 HA PHE B 19 0.805 -2.961 -1.196 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.571 -3.999 -0.428 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.536 -4.671 -1.673 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.506 -1.652 -0.757 1.00 0.00 H new ATOM 0 HD2 PHE B 19 2.563 -3.812 -3.873 1.00 0.00 H new ATOM 0 HE1 PHE B 19 5.550 -0.182 -2.424 1.00 0.00 H new ATOM 0 HE2 PHE B 19 3.611 -2.347 -5.542 1.00 0.00 H new ATOM 0 HZ PHE B 19 5.106 -0.528 -4.821 1.00 0.00 H new ATOM 130 N TYR B 20 0.608 -5.309 0.030 1.00 0.00 N ATOM 131 CA TYR B 20 0.112 -6.403 0.856 1.00 0.00 C ATOM 132 C TYR B 20 0.260 -7.716 0.114 1.00 0.00 C ATOM 133 O TYR B 20 0.448 -7.729 -1.104 1.00 0.00 O ATOM 134 CB TYR B 20 -1.350 -6.201 1.272 1.00 0.00 C ATOM 135 CG TYR B 20 -2.347 -6.182 0.127 1.00 0.00 C ATOM 136 CD1 TYR B 20 -2.858 -7.362 -0.401 1.00 0.00 C ATOM 137 CD2 TYR B 20 -2.780 -4.983 -0.418 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.771 -7.343 -1.438 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.691 -4.955 -1.454 1.00 0.00 C ATOM 140 CZ TYR B 20 -4.184 -6.137 -1.961 1.00 0.00 C ATOM 141 OH TYR B 20 -5.092 -6.111 -2.993 1.00 0.00 O ATOM 0 H TYR B 20 0.552 -5.488 -0.973 1.00 0.00 H new ATOM 0 HA TYR B 20 0.710 -6.421 1.767 1.00 0.00 H new ATOM 0 HB2 TYR B 20 -1.628 -6.997 1.963 1.00 0.00 H new ATOM 0 HB3 TYR B 20 -1.430 -5.261 1.819 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -2.536 -8.309 0.006 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -2.397 -4.053 -0.024 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -4.159 -8.269 -1.837 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -4.016 -4.011 -1.865 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.277 -5.182 -3.243 1.00 0.00 H new ATOM 151 N GLY B 21 0.180 -8.803 0.857 1.00 0.00 N ATOM 152 CA GLY B 21 0.310 -10.124 0.269 1.00 0.00 C ATOM 153 C GLY B 21 1.643 -10.314 -0.425 1.00 0.00 C ATOM 154 O GLY B 21 1.668 -10.862 -1.541 1.00 0.00 O ATOM 155 OXT GLY B 21 2.675 -9.892 0.135 1.00 0.00 O ATOM 0 H GLY B 21 0.026 -8.799 1.865 1.00 0.00 H new ATOM 0 HA2 GLY B 21 0.197 -10.879 1.047 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.496 -10.282 -0.447 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 -1.220 -1.324 2.720 1.00 0.00 N ATOM 161 CA GLY A 1 -1.309 -1.621 4.133 1.00 0.00 C ATOM 162 C GLY A 1 0.056 -1.634 4.786 1.00 0.00 C ATOM 163 O GLY A 1 0.227 -1.135 5.897 1.00 0.00 O ATOM 0 H2 GLY A 1 -2.173 -1.323 2.305 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.940 -0.879 4.622 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.789 -2.590 4.272 1.00 0.00 H new ATOM 167 N GLY A 2 1.028 -2.208 4.092 1.00 0.00 N ATOM 168 CA GLY A 2 2.376 -2.284 4.614 1.00 0.00 C ATOM 169 C GLY A 2 3.323 -2.879 3.607 1.00 0.00 C ATOM 170 O GLY A 2 3.374 -2.444 2.455 1.00 0.00 O ATOM 0 H GLY A 2 0.905 -2.625 3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.717 -1.287 4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.383 -2.887 5.522 1.00 0.00 H new ATOM 174 N ALA A 3 4.053 -3.882 4.036 1.00 0.00 N ATOM 175 CA ALA A 3 4.987 -4.575 3.167 1.00 0.00 C ATOM 176 C ALA A 3 4.295 -5.774 2.531 1.00 0.00 C ATOM 177 O ALA A 3 3.616 -6.535 3.219 1.00 0.00 O ATOM 178 CB ALA A 3 6.218 -5.015 3.947 1.00 0.00 C ATOM 0 H ALA A 3 4.020 -4.242 4.990 1.00 0.00 H new ATOM 0 HA ALA A 3 5.315 -3.896 2.380 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.906 -5.533 3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.712 -4.141 4.371 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.918 -5.687 4.751 1.00 0.00 H new ATOM 184 N GLY A 4 4.455 -5.936 1.227 1.00 0.00 N ATOM 185 CA GLY A 4 3.824 -7.046 0.543 1.00 0.00 C ATOM 186 C GLY A 4 4.187 -7.100 -0.924 1.00 0.00 C ATOM 187 O GLY A 4 5.338 -6.861 -1.291 1.00 0.00 O ATOM 0 H GLY A 4 5.009 -5.321 0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.119 -7.980 1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.742 -6.964 0.644 1.00 0.00 H new ATOM 191 N HIS A 5 3.212 -7.417 -1.767 1.00 0.00 N ATOM 192 CA HIS A 5 3.448 -7.506 -3.204 1.00 0.00 C ATOM 193 C HIS A 5 2.399 -6.723 -3.984 1.00 0.00 C ATOM 194 O HIS A 5 2.729 -5.996 -4.919 1.00 0.00 O ATOM 195 CB HIS A 5 3.451 -8.967 -3.673 1.00 0.00 C ATOM 196 CG HIS A 5 4.523 -9.811 -3.050 1.00 0.00 C ATOM 197 ND1 HIS A 5 4.457 -10.289 -1.761 1.00 0.00 N ATOM 198 CD2 HIS A 5 5.706 -10.243 -3.545 1.00 0.00 C ATOM 199 CE1 HIS A 5 5.546 -10.974 -1.486 1.00 0.00 C ATOM 200 NE2 HIS A 5 6.324 -10.965 -2.553 1.00 0.00 N ATOM 0 H HIS A 5 2.253 -7.616 -1.482 1.00 0.00 H new ATOM 0 HA HIS A 5 4.428 -7.070 -3.397 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.480 -9.410 -3.451 1.00 0.00 H new ATOM 0 HB3 HIS A 5 3.571 -8.989 -4.756 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.681 -10.135 -1.117 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.093 -10.055 -4.536 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.766 -11.461 -0.547 1.00 0.00 H new ATOM 209 N VAL A 6 1.138 -6.873 -3.601 1.00 0.00 N ATOM 210 CA VAL A 6 0.052 -6.174 -4.274 1.00 0.00 C ATOM 211 C VAL A 6 -0.103 -4.770 -3.698 1.00 0.00 C ATOM 212 O VAL A 6 -0.223 -4.605 -2.487 1.00 0.00 O ATOM 213 CB VAL A 6 -1.283 -6.938 -4.140 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.355 -6.313 -5.021 1.00 0.00 C ATOM 215 CG2 VAL A 6 -1.098 -8.409 -4.481 1.00 0.00 C ATOM 0 H VAL A 6 0.843 -7.471 -2.829 1.00 0.00 H new ATOM 0 HA VAL A 6 0.304 -6.112 -5.333 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.611 -6.866 -3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.286 -6.868 -4.910 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.512 -5.277 -4.723 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.035 -6.346 -6.062 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.051 -8.929 -4.380 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.741 -8.503 -5.506 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.370 -8.851 -3.801 1.00 0.00 H new ATOM 225 N PRO A 7 -0.081 -3.740 -4.554 1.00 0.00 N ATOM 226 CA PRO A 7 -0.201 -2.343 -4.121 1.00 0.00 C ATOM 227 C PRO A 7 -1.557 -2.022 -3.494 1.00 0.00 C ATOM 228 O PRO A 7 -2.604 -2.438 -3.992 1.00 0.00 O ATOM 229 CB PRO A 7 -0.012 -1.537 -5.414 1.00 0.00 C ATOM 230 CG PRO A 7 0.594 -2.488 -6.389 1.00 0.00 C ATOM 231 CD PRO A 7 0.085 -3.847 -6.010 1.00 0.00 C ATOM 0 HA PRO A 7 0.528 -2.111 -3.345 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.964 -1.153 -5.780 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.637 -0.677 -5.249 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.309 -2.235 -7.410 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.682 -2.452 -6.344 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.856 -4.079 -6.508 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.791 -4.633 -6.280 1.00 0.00 H new ATOM 239 N GLU A 8 -1.521 -1.263 -2.407 1.00 0.00 N ATOM 240 CA GLU A 8 -2.729 -0.854 -1.699 1.00 0.00 C ATOM 241 C GLU A 8 -2.710 0.647 -1.452 1.00 0.00 C ATOM 242 O GLU A 8 -2.450 1.109 -0.341 1.00 0.00 O ATOM 243 CB GLU A 8 -2.867 -1.598 -0.370 1.00 0.00 C ATOM 244 CG GLU A 8 -1.552 -1.743 0.365 1.00 0.00 C ATOM 245 CD GLU A 8 -1.715 -2.151 1.815 1.00 0.00 C ATOM 246 OE1 GLU A 8 -2.285 -3.224 2.095 1.00 0.00 O ATOM 0 H GLU A 8 -0.657 -0.914 -1.991 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.587 -1.105 -2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.576 -1.067 0.266 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.284 -2.588 -0.555 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.938 -2.484 -0.147 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.013 -0.797 0.320 1.00 0.00 H new ATOM 253 N TYR A 9 -2.977 1.403 -2.497 1.00 0.00 N ATOM 254 CA TYR A 9 -2.992 2.854 -2.395 1.00 0.00 C ATOM 255 C TYR A 9 -4.293 3.333 -1.777 1.00 0.00 C ATOM 256 O TYR A 9 -5.352 2.733 -1.964 1.00 0.00 O ATOM 257 CB TYR A 9 -2.797 3.512 -3.760 1.00 0.00 C ATOM 258 CG TYR A 9 -2.806 5.029 -3.730 1.00 0.00 C ATOM 259 CD1 TYR A 9 -1.912 5.736 -2.933 1.00 0.00 C ATOM 260 CD2 TYR A 9 -3.712 5.752 -4.495 1.00 0.00 C ATOM 261 CE1 TYR A 9 -1.922 7.118 -2.901 1.00 0.00 C ATOM 262 CE2 TYR A 9 -3.728 7.134 -4.469 1.00 0.00 C ATOM 263 CZ TYR A 9 -2.832 7.812 -3.670 1.00 0.00 C ATOM 264 OH TYR A 9 -2.845 9.189 -3.642 1.00 0.00 O ATOM 0 H TYR A 9 -3.187 1.041 -3.427 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.161 3.144 -1.752 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.850 3.174 -4.181 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.584 3.169 -4.431 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.198 5.196 -2.329 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.417 5.225 -5.121 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.220 7.651 -2.277 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.439 7.680 -5.072 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.545 9.522 -4.241 1.00 0.00 H new ATOM 274 N PHE A 10 -4.180 4.424 -1.059 1.00 0.00 N ATOM 275 CA PHE A 10 -5.301 5.060 -0.390 1.00 0.00 C ATOM 276 C PHE A 10 -4.924 6.493 -0.052 1.00 0.00 C ATOM 277 O PHE A 10 -5.775 7.253 0.447 1.00 0.00 O ATOM 278 CB PHE A 10 -5.710 4.283 0.874 1.00 0.00 C ATOM 279 CG PHE A 10 -4.558 3.748 1.690 1.00 0.00 C ATOM 280 CD1 PHE A 10 -3.536 4.579 2.124 1.00 0.00 C ATOM 281 CD2 PHE A 10 -4.504 2.402 2.019 1.00 0.00 C ATOM 282 CE1 PHE A 10 -2.485 4.077 2.870 1.00 0.00 C ATOM 283 CE2 PHE A 10 -3.456 1.897 2.764 1.00 0.00 C ATOM 284 CZ PHE A 10 -2.445 2.735 3.190 1.00 0.00 C ATOM 285 OXT PHE A 10 -3.757 6.858 -0.298 1.00 0.00 O ATOM 0 H PHE A 10 -3.293 4.907 -0.918 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.163 5.060 -1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.312 4.936 1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.347 3.449 0.580 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.561 5.630 1.877 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.291 1.740 1.689 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.696 4.735 3.202 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.428 0.847 3.013 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.625 2.341 3.772 1.00 0.00 H new TER 295 PHE A 10