USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -93:sc= -0.923 (180deg=-1.4) USER MOD Single : A 12 SER OG : rot -16:sc= 0.767 USER MOD Single : A 15 TYR OH : rot 180:sc= -0.0511 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.739 3.254 -1.868 1.00 0.00 N ATOM 2 CA GLY A 1 3.052 3.859 -1.991 1.00 0.00 C ATOM 3 C GLY A 1 4.113 2.866 -2.424 1.00 0.00 C ATOM 4 O GLY A 1 5.051 3.222 -3.138 1.00 0.00 O ATOM 0 H2 GLY A 1 1.220 3.366 -2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.006 4.674 -2.713 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.338 4.296 -1.034 1.00 0.00 H new ATOM 8 N LEU A 2 3.966 1.618 -1.990 1.00 0.00 N ATOM 9 CA LEU A 2 4.920 0.569 -2.338 1.00 0.00 C ATOM 10 C LEU A 2 4.190 -0.675 -2.843 1.00 0.00 C ATOM 11 O LEU A 2 3.349 -1.231 -2.139 1.00 0.00 O ATOM 12 CB LEU A 2 5.781 0.208 -1.123 1.00 0.00 C ATOM 13 CG LEU A 2 6.105 1.372 -0.185 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.653 0.855 1.136 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.097 2.323 -0.840 1.00 0.00 C ATOM 0 H LEU A 2 3.196 1.308 -1.397 1.00 0.00 H new ATOM 0 HA LEU A 2 5.565 0.944 -3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.268 -0.566 -0.552 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.717 -0.224 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 2 5.184 1.920 0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.878 1.697 1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.911 0.213 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.563 0.284 0.954 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.317 3.145 -0.159 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.018 1.787 -1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.668 2.719 -1.761 1.00 0.00 H new ATOM 27 N PRO A 3 4.499 -1.131 -4.075 1.00 0.00 N ATOM 28 CA PRO A 3 3.863 -2.312 -4.667 1.00 0.00 C ATOM 29 C PRO A 3 3.709 -3.462 -3.679 1.00 0.00 C ATOM 30 O PRO A 3 2.771 -4.254 -3.775 1.00 0.00 O ATOM 31 CB PRO A 3 4.826 -2.691 -5.789 1.00 0.00 C ATOM 32 CG PRO A 3 5.423 -1.395 -6.220 1.00 0.00 C ATOM 33 CD PRO A 3 5.493 -0.529 -4.988 1.00 0.00 C ATOM 0 HA PRO A 3 2.847 -2.104 -5.001 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.591 -3.384 -5.439 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.305 -3.181 -6.611 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.415 -1.547 -6.645 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.814 -0.924 -6.992 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.492 -0.535 -4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.250 0.509 -5.215 1.00 0.00 H new ATOM 41 N ILE A 4 4.629 -3.547 -2.726 1.00 0.00 N ATOM 42 CA ILE A 4 4.582 -4.599 -1.720 1.00 0.00 C ATOM 43 C ILE A 4 3.793 -4.144 -0.497 1.00 0.00 C ATOM 44 O ILE A 4 3.747 -2.954 -0.184 1.00 0.00 O ATOM 45 CB ILE A 4 5.997 -5.023 -1.280 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.753 -3.835 -0.688 1.00 0.00 C ATOM 47 CG2 ILE A 4 6.763 -5.613 -2.456 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.656 -4.211 0.467 1.00 0.00 C ATOM 0 H ILE A 4 5.414 -2.902 -2.629 1.00 0.00 H new ATOM 0 HA ILE A 4 4.085 -5.455 -2.176 1.00 0.00 H new ATOM 0 HB ILE A 4 5.905 -5.788 -0.509 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.352 -3.369 -1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.034 -3.089 -0.349 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.760 -5.908 -2.130 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.232 -6.487 -2.835 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.846 -4.868 -3.247 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.162 -3.320 0.839 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.060 -4.650 1.267 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.398 -4.934 0.128 1.00 0.00 H new ATOM 60 N GLY A 5 3.170 -5.096 0.187 1.00 0.00 N ATOM 61 CA GLY A 5 2.389 -4.767 1.367 1.00 0.00 C ATOM 62 C GLY A 5 1.188 -5.678 1.547 1.00 0.00 C ATOM 63 O GLY A 5 1.340 -6.866 1.830 1.00 0.00 O ATOM 0 H GLY A 5 3.191 -6.087 -0.052 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.026 -4.833 2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.049 -3.734 1.296 1.00 0.00 H new ATOM 67 N TRP A 6 -0.008 -5.118 1.392 1.00 0.00 N ATOM 68 CA TRP A 6 -1.236 -5.891 1.548 1.00 0.00 C ATOM 69 C TRP A 6 -2.257 -5.541 0.467 1.00 0.00 C ATOM 70 O TRP A 6 -2.869 -6.429 -0.127 1.00 0.00 O ATOM 71 CB TRP A 6 -1.835 -5.650 2.939 1.00 0.00 C ATOM 72 CG TRP A 6 -3.230 -6.179 3.097 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.377 -5.446 3.204 1.00 0.00 C ATOM 74 CD2 TRP A 6 -3.625 -7.554 3.168 1.00 0.00 C ATOM 75 NE1 TRP A 6 -5.460 -6.280 3.336 1.00 0.00 N ATOM 76 CE2 TRP A 6 -5.024 -7.580 3.316 1.00 0.00 C ATOM 77 CE3 TRP A 6 -2.931 -8.767 3.117 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -5.742 -8.769 3.415 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -3.644 -9.946 3.217 1.00 0.00 C ATOM 80 CH2 TRP A 6 -5.036 -9.940 3.364 1.00 0.00 C ATOM 0 H TRP A 6 -0.153 -4.136 1.159 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.985 -6.946 1.441 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.193 -6.116 3.687 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.837 -4.579 3.143 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.425 -4.367 3.187 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.430 -5.981 3.433 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.857 -8.782 3.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.816 -8.767 3.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.118 -10.889 3.181 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.564 -10.879 3.439 1.00 0.00 H new ATOM 91 N TRP A 7 -2.452 -4.248 0.220 1.00 0.00 N ATOM 92 CA TRP A 7 -3.413 -3.808 -0.786 1.00 0.00 C ATOM 93 C TRP A 7 -2.957 -2.529 -1.479 1.00 0.00 C ATOM 94 O TRP A 7 -2.042 -1.849 -1.016 1.00 0.00 O ATOM 95 CB TRP A 7 -4.786 -3.594 -0.144 1.00 0.00 C ATOM 96 CG TRP A 7 -5.889 -3.407 -1.141 1.00 0.00 C ATOM 97 CD1 TRP A 7 -6.526 -2.239 -1.450 1.00 0.00 C ATOM 98 CD2 TRP A 7 -6.483 -4.419 -1.962 1.00 0.00 C ATOM 99 NE1 TRP A 7 -7.480 -2.464 -2.413 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.474 -3.793 -2.743 1.00 0.00 C ATOM 101 CE3 TRP A 7 -6.275 -5.793 -2.111 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -8.253 -4.496 -3.660 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -7.048 -6.488 -3.022 1.00 0.00 C ATOM 104 CH2 TRP A 7 -8.025 -5.840 -3.786 1.00 0.00 C ATOM 0 H TRP A 7 -1.961 -3.493 0.699 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.483 -4.590 -1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.020 -4.450 0.489 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.742 -2.720 0.506 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -6.311 -1.280 -1.003 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -8.093 -1.756 -2.817 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.524 -6.302 -1.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -9.009 -3.999 -4.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.895 -7.550 -3.146 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.611 -6.412 -4.490 1.00 0.00 H new ATOM 115 N ILE A 8 -3.602 -2.218 -2.598 1.00 0.00 N ATOM 116 CA ILE A 8 -3.271 -1.031 -3.376 1.00 0.00 C ATOM 117 C ILE A 8 -3.387 0.244 -2.545 1.00 0.00 C ATOM 118 O ILE A 8 -4.077 0.278 -1.526 1.00 0.00 O ATOM 119 CB ILE A 8 -4.179 -0.900 -4.616 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.287 -2.244 -5.344 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.646 0.175 -5.551 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.707 -2.751 -5.470 1.00 0.00 C ATOM 0 H ILE A 8 -4.362 -2.776 -2.988 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.236 -1.154 -3.695 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.176 -0.607 -4.288 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.856 -2.144 -6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.691 -2.985 -4.812 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.297 0.256 -6.421 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.619 1.131 -5.028 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.639 -0.090 -5.874 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.707 -3.706 -5.996 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.136 -2.883 -4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.303 -2.029 -6.029 1.00 0.00 H new ATOM 134 N GLU A 9 -2.704 1.288 -3.001 1.00 0.00 N ATOM 135 CA GLU A 9 -2.715 2.581 -2.325 1.00 0.00 C ATOM 136 C GLU A 9 -3.737 3.511 -2.957 1.00 0.00 C ATOM 137 O GLU A 9 -4.480 3.121 -3.859 1.00 0.00 O ATOM 138 CB GLU A 9 -1.325 3.221 -2.386 1.00 0.00 C ATOM 139 CG GLU A 9 -0.546 3.119 -1.086 1.00 0.00 C ATOM 140 CD GLU A 9 0.787 3.841 -1.149 1.00 0.00 C ATOM 141 OE1 GLU A 9 0.956 4.907 -0.558 1.00 0.00 O ATOM 0 H GLU A 9 -2.130 1.263 -3.844 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.990 2.418 -1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.751 2.745 -3.181 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.431 4.272 -2.654 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.143 3.536 -0.275 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.376 2.069 -0.850 1.00 0.00 H new ATOM 148 N ARG A 10 -3.763 4.740 -2.474 1.00 0.00 N ATOM 149 CA ARG A 10 -4.689 5.742 -2.983 1.00 0.00 C ATOM 150 C ARG A 10 -4.075 6.500 -4.158 1.00 0.00 C ATOM 151 O ARG A 10 -4.646 6.530 -5.248 1.00 0.00 O ATOM 152 CB ARG A 10 -5.079 6.722 -1.872 1.00 0.00 C ATOM 153 CG ARG A 10 -6.581 6.908 -1.727 1.00 0.00 C ATOM 154 CD ARG A 10 -7.218 7.337 -3.041 1.00 0.00 C ATOM 155 NE ARG A 10 -8.559 7.885 -2.843 1.00 0.00 N ATOM 156 CZ ARG A 10 -9.450 8.033 -3.822 1.00 0.00 C ATOM 157 NH1 ARG A 10 -9.147 7.676 -5.064 1.00 0.00 N ATOM 158 NH2 ARG A 10 -10.646 8.539 -3.557 1.00 0.00 N ATOM 0 H ARG A 10 -3.152 5.071 -1.727 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.585 5.229 -3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.672 6.366 -0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.619 7.689 -2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.033 5.976 -1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.784 7.657 -0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.588 8.084 -3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.271 6.482 -3.715 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.828 8.170 -1.901 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.228 7.286 -5.273 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.833 7.792 -5.810 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.883 8.815 -2.604 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.329 8.653 -4.306 1.00 0.00 H new ATOM 172 N PRO A 11 -2.897 7.121 -3.962 1.00 0.00 N ATOM 173 CA PRO A 11 -2.226 7.865 -5.026 1.00 0.00 C ATOM 174 C PRO A 11 -1.593 6.945 -6.062 1.00 0.00 C ATOM 175 O PRO A 11 -1.876 7.050 -7.255 1.00 0.00 O ATOM 176 CB PRO A 11 -1.157 8.669 -4.285 1.00 0.00 C ATOM 177 CG PRO A 11 -0.873 7.895 -3.043 1.00 0.00 C ATOM 178 CD PRO A 11 -2.134 7.142 -2.700 1.00 0.00 C ATOM 0 HA PRO A 11 -2.921 8.487 -5.590 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.259 8.782 -4.892 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.512 9.673 -4.051 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.042 7.207 -3.198 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.587 8.561 -2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.913 6.133 -2.351 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.691 7.639 -1.906 1.00 0.00 H new ATOM 186 N SER A 12 -0.739 6.040 -5.597 1.00 0.00 N ATOM 187 CA SER A 12 -0.063 5.095 -6.482 1.00 0.00 C ATOM 188 C SER A 12 0.628 3.991 -5.683 1.00 0.00 C ATOM 189 O SER A 12 1.071 4.211 -4.556 1.00 0.00 O ATOM 190 CB SER A 12 0.967 5.821 -7.351 1.00 0.00 C ATOM 191 OG SER A 12 0.347 6.773 -8.197 1.00 0.00 O ATOM 0 H SER A 12 -0.497 5.940 -4.611 1.00 0.00 H new ATOM 0 HA SER A 12 -0.819 4.640 -7.122 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.697 6.319 -6.713 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.513 5.096 -7.955 1.00 0.00 H new ATOM 0 HG SER A 12 -0.617 6.599 -8.234 1.00 0.00 H new ATOM 197 N GLY A 13 0.727 2.807 -6.283 1.00 0.00 N ATOM 198 CA GLY A 13 1.376 1.686 -5.622 1.00 0.00 C ATOM 199 C GLY A 13 0.476 0.981 -4.624 1.00 0.00 C ATOM 200 O GLY A 13 -0.743 1.142 -4.654 1.00 0.00 O ATOM 0 H GLY A 13 0.369 2.603 -7.216 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.705 0.969 -6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.269 2.042 -5.108 1.00 0.00 H new ATOM 204 N TRP A 14 1.087 0.197 -3.738 1.00 0.00 N ATOM 205 CA TRP A 14 0.350 -0.545 -2.717 1.00 0.00 C ATOM 206 C TRP A 14 0.757 -0.071 -1.324 1.00 0.00 C ATOM 207 O TRP A 14 1.647 0.769 -1.185 1.00 0.00 O ATOM 208 CB TRP A 14 0.616 -2.048 -2.852 1.00 0.00 C ATOM 209 CG TRP A 14 -0.163 -2.715 -3.947 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.607 -2.150 -5.108 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.579 -4.084 -3.985 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.281 -3.082 -5.859 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.276 -4.277 -5.192 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.431 -5.163 -3.112 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.824 -5.508 -5.547 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -0.974 -6.384 -3.465 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.663 -6.549 -4.673 1.00 0.00 C ATOM 0 H TRP A 14 2.097 0.059 -3.707 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.715 -0.362 -2.859 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.680 -2.202 -3.032 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.379 -2.534 -1.905 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.451 -1.120 -5.394 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.715 -2.911 -6.766 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.098 -5.046 -2.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.356 -5.636 -6.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.865 -7.226 -2.797 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.075 -7.516 -4.920 1.00 0.00 H new ATOM 228 N TYR A 15 0.111 -0.609 -0.290 1.00 0.00 N ATOM 229 CA TYR A 15 0.430 -0.225 1.085 1.00 0.00 C ATOM 230 C TYR A 15 0.541 -1.447 1.991 1.00 0.00 C ATOM 231 O TYR A 15 0.171 -2.555 1.605 1.00 0.00 O ATOM 232 CB TYR A 15 -0.623 0.744 1.634 1.00 0.00 C ATOM 233 CG TYR A 15 -1.990 0.127 1.835 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.220 -0.793 2.850 1.00 0.00 C ATOM 235 CD2 TYR A 15 -3.056 0.474 1.013 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.469 -1.350 3.041 1.00 0.00 C ATOM 237 CE2 TYR A 15 -4.309 -0.080 1.195 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.510 -0.991 2.211 1.00 0.00 C ATOM 239 OH TYR A 15 -5.756 -1.543 2.397 1.00 0.00 O ATOM 0 H TYR A 15 -0.629 -1.305 -0.376 1.00 0.00 H new ATOM 0 HA TYR A 15 1.398 0.277 1.071 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.273 1.142 2.587 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.715 1.588 0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.407 -1.078 3.502 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.902 1.189 0.218 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.630 -2.063 3.836 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.126 0.199 0.546 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.376 -1.183 1.729 1.00 0.00 H new ATOM 249 N PHE A 16 1.057 -1.234 3.198 1.00 0.00 N ATOM 250 CA PHE A 16 1.223 -2.315 4.164 1.00 0.00 C ATOM 251 C PHE A 16 0.090 -2.312 5.189 1.00 0.00 C ATOM 252 O PHE A 16 -0.496 -1.268 5.477 1.00 0.00 O ATOM 253 CB PHE A 16 2.568 -2.184 4.879 1.00 0.00 C ATOM 254 CG PHE A 16 3.639 -3.072 4.313 1.00 0.00 C ATOM 255 CD1 PHE A 16 4.097 -4.169 5.026 1.00 0.00 C ATOM 256 CD2 PHE A 16 4.187 -2.810 3.068 1.00 0.00 C ATOM 257 CE1 PHE A 16 5.082 -4.988 4.509 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.173 -3.627 2.544 1.00 0.00 C ATOM 259 CZ PHE A 16 5.622 -4.715 3.265 1.00 0.00 C ATOM 0 H PHE A 16 1.368 -0.321 3.531 1.00 0.00 H new ATOM 0 HA PHE A 16 1.195 -3.260 3.621 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.900 -1.147 4.823 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.433 -2.419 5.935 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.679 -4.386 5.998 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.841 -1.959 2.500 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.430 -5.840 5.075 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.591 -3.414 1.571 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.394 -5.352 2.859 1.00 0.00 H new ATOM 269 N PRO A 17 -0.232 -3.487 5.758 1.00 0.00 N ATOM 270 CA PRO A 17 -1.297 -3.615 6.755 1.00 0.00 C ATOM 271 C PRO A 17 -0.875 -3.089 8.123 1.00 0.00 C ATOM 272 O PRO A 17 0.073 -3.588 8.726 1.00 0.00 O ATOM 273 CB PRO A 17 -1.540 -5.122 6.811 1.00 0.00 C ATOM 274 CG PRO A 17 -0.231 -5.730 6.445 1.00 0.00 C ATOM 275 CD PRO A 17 0.422 -4.780 5.476 1.00 0.00 C ATOM 0 HA PRO A 17 -2.181 -3.035 6.490 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.858 -5.435 7.806 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.324 -5.423 6.116 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.392 -5.873 7.328 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.372 -6.711 5.992 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.499 -4.726 5.633 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.265 -5.091 4.443 1.00 0.00 H new ATOM 283 N ILE A 18 -1.588 -2.077 8.606 1.00 0.00 N ATOM 284 CA ILE A 18 -1.288 -1.483 9.905 1.00 0.00 C ATOM 285 C ILE A 18 -2.239 -2.001 10.980 1.00 0.00 C ATOM 286 CB ILE A 18 -1.368 0.056 9.854 1.00 0.00 C ATOM 287 CG1 ILE A 18 -0.889 0.660 11.178 1.00 0.00 C ATOM 288 CG2 ILE A 18 -2.787 0.512 9.538 1.00 0.00 C ATOM 289 CD1 ILE A 18 0.145 1.751 11.006 1.00 0.00 C ATOM 0 H ILE A 18 -2.377 -1.651 8.119 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.269 -1.774 10.158 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.713 0.408 9.057 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.747 1.065 11.715 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.470 -0.132 11.799 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.821 1.601 9.507 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.091 0.112 8.571 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.466 0.150 10.310 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.438 2.132 11.984 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.020 1.346 10.497 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.277 2.562 10.412 1.00 0.00 H new TER 301 ILE A 18