USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 Set 1.1: A 3 THR OG1 : rot 33:sc= 0.0654 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -1.85 X(o=-1.8,f=-2) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0521 X(o=-0.052,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N THR A 3 -6.188 -4.431 -2.710 1.00 0.00 N ATOM 29 CA THR A 3 -5.669 -3.127 -3.062 1.00 0.00 C ATOM 30 C THR A 3 -6.413 -2.008 -2.341 1.00 0.00 C ATOM 31 O THR A 3 -5.780 -1.029 -1.950 1.00 0.00 O ATOM 32 CB THR A 3 -5.761 -3.000 -4.587 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.876 -3.930 -5.179 1.00 0.00 O ATOM 34 CG2 THR A 3 -5.372 -1.602 -5.053 1.00 0.00 C ATOM 0 HA THR A 3 -4.631 -3.030 -2.743 1.00 0.00 H new ATOM 0 HB THR A 3 -6.792 -3.193 -4.883 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.820 -4.731 -4.618 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.448 -1.546 -6.139 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.042 -0.869 -4.604 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.347 -1.390 -4.750 1.00 0.00 H new ATOM 42 N THR A 4 -7.724 -2.154 -2.118 1.00 0.00 N ATOM 43 CA THR A 4 -8.461 -1.206 -1.295 1.00 0.00 C ATOM 44 C THR A 4 -7.945 -1.302 0.141 1.00 0.00 C ATOM 45 O THR A 4 -7.951 -0.306 0.862 1.00 0.00 O ATOM 46 CB THR A 4 -9.965 -1.507 -1.384 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.381 -1.338 -2.724 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.786 -0.557 -0.504 1.00 0.00 C ATOM 0 H THR A 4 -8.287 -2.916 -2.496 1.00 0.00 H new ATOM 0 HA THR A 4 -8.310 -0.186 -1.649 1.00 0.00 H new ATOM 0 HB THR A 4 -10.128 -2.528 -1.039 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.340 -1.529 -2.795 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.844 -0.801 -0.594 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.476 -0.664 0.535 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.622 0.471 -0.827 1.00 0.00 H new ATOM 56 N PHE A 5 -7.453 -2.483 0.532 1.00 0.00 N ATOM 57 CA PHE A 5 -6.803 -2.659 1.813 1.00 0.00 C ATOM 58 C PHE A 5 -5.469 -1.929 1.851 1.00 0.00 C ATOM 59 O PHE A 5 -5.291 -1.043 2.688 1.00 0.00 O ATOM 60 CB PHE A 5 -6.689 -4.162 2.133 1.00 0.00 C ATOM 61 CG PHE A 5 -5.664 -4.392 3.229 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.856 -3.721 4.453 1.00 0.00 C ATOM 63 CD2 PHE A 5 -4.363 -4.795 2.864 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.754 -3.322 5.224 1.00 0.00 C ATOM 65 CE2 PHE A 5 -3.265 -4.428 3.657 1.00 0.00 C ATOM 66 CZ PHE A 5 -3.451 -3.660 4.818 1.00 0.00 C ATOM 0 H PHE A 5 -7.499 -3.331 -0.033 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.408 -2.208 2.600 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.659 -4.549 2.446 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.402 -4.711 1.236 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.857 -3.513 4.800 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.211 -5.387 1.973 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.907 -2.755 6.130 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.270 -4.738 3.373 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.599 -3.331 5.395 1.00 0.00 H new ATOM 76 N HIS A 6 -4.533 -2.291 0.980 1.00 0.00 N ATOM 77 CA HIS A 6 -3.155 -1.888 1.247 1.00 0.00 C ATOM 78 C HIS A 6 -2.882 -0.434 0.918 1.00 0.00 C ATOM 79 O HIS A 6 -1.939 0.135 1.458 1.00 0.00 O ATOM 80 CB HIS A 6 -2.140 -2.795 0.539 1.00 0.00 C ATOM 81 CG HIS A 6 -2.321 -2.959 -0.944 1.00 0.00 C ATOM 82 ND1 HIS A 6 -2.124 -4.191 -1.571 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.395 -1.987 -1.900 1.00 0.00 C ATOM 84 CE1 HIS A 6 -2.083 -3.909 -2.876 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.216 -2.596 -3.124 1.00 0.00 N ATOM 0 H HIS A 6 -4.686 -2.832 0.129 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.028 -2.003 2.323 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -1.141 -2.399 0.721 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -2.181 -3.782 1.001 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.032 -5.106 -1.129 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.563 -0.934 -1.729 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.957 -4.655 -3.647 1.00 0.00 H new ATOM 94 N GLN A 7 -3.766 0.161 0.127 1.00 0.00 N ATOM 95 CA GLN A 7 -3.876 1.572 -0.230 1.00 0.00 C ATOM 96 C GLN A 7 -3.392 2.382 0.964 1.00 0.00 C ATOM 97 O GLN A 7 -2.491 3.200 0.831 1.00 0.00 O ATOM 98 CB GLN A 7 -5.356 1.919 -0.594 1.00 0.00 C ATOM 99 CG GLN A 7 -5.433 2.453 -2.011 1.00 0.00 C ATOM 100 CD GLN A 7 -6.697 3.274 -2.266 1.00 0.00 C ATOM 101 OE1 GLN A 7 -6.631 4.365 -2.825 1.00 0.00 O ATOM 102 NE2 GLN A 7 -7.857 2.754 -1.859 1.00 0.00 N ATOM 0 H GLN A 7 -4.497 -0.387 -0.326 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.268 1.805 -1.104 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.980 1.031 -0.498 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.746 2.660 0.104 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.557 3.071 -2.210 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.400 1.618 -2.711 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.874 1.844 -1.398 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.726 3.266 -2.009 1.00 0.00 H new ATOM 111 N ALA A 8 -3.957 2.037 2.121 1.00 0.00 N ATOM 112 CA ALA A 8 -4.003 2.685 3.401 1.00 0.00 C ATOM 113 C ALA A 8 -2.945 2.234 4.357 1.00 0.00 C ATOM 114 O ALA A 8 -3.260 2.133 5.544 1.00 0.00 O ATOM 115 CB ALA A 8 -5.346 2.285 3.997 1.00 0.00 C ATOM 0 H ALA A 8 -4.468 1.156 2.169 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.853 3.755 3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.458 2.742 4.980 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.150 2.626 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.393 1.200 4.094 1.00 0.00 H new ATOM 121 N LEU A 9 -1.728 1.924 3.900 1.00 0.00 N ATOM 122 CA LEU A 9 -0.893 1.185 4.836 1.00 0.00 C ATOM 123 C LEU A 9 -0.568 2.076 6.039 1.00 0.00 C ATOM 124 O LEU A 9 -0.444 1.592 7.160 1.00 0.00 O ATOM 125 CB LEU A 9 0.323 0.590 4.103 1.00 0.00 C ATOM 126 CG LEU A 9 0.074 -0.909 3.800 1.00 0.00 C ATOM 127 CD1 LEU A 9 0.676 -1.344 2.472 1.00 0.00 C ATOM 128 CD2 LEU A 9 0.742 -1.818 4.830 1.00 0.00 C ATOM 0 H LEU A 9 -1.333 2.146 2.986 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.419 0.323 5.246 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.501 1.133 3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.218 0.703 4.715 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.012 -1.004 3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.472 -2.402 2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.234 -0.761 1.664 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.754 -1.181 2.490 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.542 -2.860 4.580 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.818 -1.644 4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.343 -1.600 5.821 1.00 0.00 H new ATOM 140 N LEU A 10 -0.602 3.379 5.775 1.00 0.00 N ATOM 141 CA LEU A 10 -0.771 4.480 6.717 1.00 0.00 C ATOM 142 C LEU A 10 -1.674 5.599 6.157 1.00 0.00 C ATOM 143 O LEU A 10 -1.876 6.602 6.839 1.00 0.00 O ATOM 144 CB LEU A 10 0.602 5.073 7.072 1.00 0.00 C ATOM 145 CG LEU A 10 1.614 4.029 7.562 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.016 4.650 7.594 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.264 3.556 8.979 1.00 0.00 C ATOM 0 H LEU A 10 -0.504 3.719 4.818 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.255 4.073 7.605 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.008 5.577 6.195 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.472 5.831 7.844 1.00 0.00 H new ATOM 0 HG LEU A 10 1.585 3.180 6.879 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.735 3.908 7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.291 4.979 6.592 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.020 5.505 8.271 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.994 2.816 9.306 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.278 4.407 9.660 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.270 3.109 8.978 1.00 0.00 H new ATOM 159 N ASP A 11 -2.199 5.448 4.931 1.00 0.00 N ATOM 160 CA ASP A 11 -2.880 6.489 4.133 1.00 0.00 C ATOM 161 C ASP A 11 -3.021 5.985 2.677 1.00 0.00 C ATOM 162 O ASP A 11 -2.133 5.255 2.271 1.00 0.00 O ATOM 163 CB ASP A 11 -2.055 7.779 4.112 1.00 0.00 C ATOM 164 CG ASP A 11 -2.871 9.033 4.420 1.00 0.00 C ATOM 165 OD1 ASP A 11 -3.499 9.107 5.473 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.838 10.013 3.474 1.00 0.00 O ATOM 0 H ASP A 11 -2.160 4.554 4.442 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.854 6.690 4.578 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.246 7.695 4.838 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.593 7.889 3.131 1.00 0.00 H new ATOM 172 N PRO A 12 -4.063 6.333 1.891 1.00 0.00 N ATOM 173 CA PRO A 12 -4.471 5.654 0.635 1.00 0.00 C ATOM 174 C PRO A 12 -3.503 5.605 -0.537 1.00 0.00 C ATOM 175 O PRO A 12 -3.953 5.138 -1.571 1.00 0.00 O ATOM 176 CB PRO A 12 -5.786 6.333 0.217 1.00 0.00 C ATOM 177 CG PRO A 12 -6.036 7.478 1.188 1.00 0.00 C ATOM 178 CD PRO A 12 -5.155 7.156 2.383 1.00 0.00 C ATOM 0 HA PRO A 12 -4.540 4.593 0.876 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.718 6.705 -0.805 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.611 5.621 0.243 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.772 8.439 0.746 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.087 7.536 1.473 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.775 8.070 2.840 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.722 6.628 3.150 1.00 0.00 H new ATOM 186 N ARG A 13 -2.229 5.989 -0.453 1.00 0.00 N ATOM 187 CA ARG A 13 -1.291 5.320 -1.362 1.00 0.00 C ATOM 188 C ARG A 13 0.096 5.289 -0.724 1.00 0.00 C ATOM 189 O ARG A 13 1.124 5.428 -1.387 1.00 0.00 O ATOM 190 CB ARG A 13 -1.189 5.966 -2.753 1.00 0.00 C ATOM 191 CG ARG A 13 -2.470 6.440 -3.457 1.00 0.00 C ATOM 192 CD ARG A 13 -2.133 7.217 -4.735 1.00 0.00 C ATOM 193 NE ARG A 13 -1.412 6.384 -5.696 1.00 0.00 N ATOM 194 CZ ARG A 13 -0.791 6.872 -6.781 1.00 0.00 C ATOM 195 NH1 ARG A 13 -0.963 8.146 -7.162 1.00 0.00 N ATOM 196 NH2 ARG A 13 0.020 6.075 -7.479 1.00 0.00 N ATOM 0 H ARG A 13 -1.844 6.695 0.174 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.685 4.316 -1.517 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.525 6.826 -2.667 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.699 5.249 -3.412 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.095 5.581 -3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.048 7.072 -2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.052 7.586 -5.190 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.529 8.089 -4.483 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.379 5.378 -5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.574 8.761 -6.624 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.483 8.500 -7.989 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.161 5.108 -7.186 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.499 6.432 -8.306 1.00 0.00 H new ATOM 210 N VAL A 14 0.099 5.005 0.574 1.00 0.00 N ATOM 211 CA VAL A 14 1.272 4.636 1.342 1.00 0.00 C ATOM 212 C VAL A 14 1.759 3.276 0.853 1.00 0.00 C ATOM 213 O VAL A 14 2.956 3.019 0.847 1.00 0.00 O ATOM 214 CB VAL A 14 0.883 4.628 2.824 1.00 0.00 C ATOM 215 CG1 VAL A 14 1.976 3.970 3.662 1.00 0.00 C ATOM 216 CG2 VAL A 14 0.662 6.067 3.268 1.00 0.00 C ATOM 0 H VAL A 14 -0.751 5.028 1.137 1.00 0.00 H new ATOM 0 HA VAL A 14 2.091 5.344 1.213 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.032 4.052 2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.682 3.974 4.712 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.120 2.942 3.329 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.908 4.524 3.544 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.384 6.084 4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.580 6.637 3.126 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.137 6.512 2.675 1.00 0.00 H new ATOM 226 N ARG A 15 0.810 2.453 0.392 1.00 0.00 N ATOM 227 CA ARG A 15 0.982 1.202 -0.340 1.00 0.00 C ATOM 228 C ARG A 15 2.273 1.226 -1.182 1.00 0.00 C ATOM 229 O ARG A 15 3.074 0.301 -1.086 1.00 0.00 O ATOM 230 CB ARG A 15 -0.283 0.950 -1.198 1.00 0.00 C ATOM 231 CG ARG A 15 -0.504 1.962 -2.305 1.00 0.00 C ATOM 232 CD ARG A 15 0.062 1.443 -3.628 1.00 0.00 C ATOM 233 NE ARG A 15 -0.922 0.605 -4.331 1.00 0.00 N ATOM 234 CZ ARG A 15 -0.656 -0.146 -5.413 1.00 0.00 C ATOM 235 NH1 ARG A 15 0.588 -0.221 -5.908 1.00 0.00 N ATOM 236 NH2 ARG A 15 -1.646 -0.825 -6.008 1.00 0.00 N ATOM 0 H ARG A 15 -0.177 2.666 0.535 1.00 0.00 H new ATOM 0 HA ARG A 15 1.095 0.373 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.215 -0.044 -1.640 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.155 0.949 -0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.570 2.164 -2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.025 2.906 -2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.347 2.284 -4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.967 0.866 -3.439 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.876 0.593 -3.971 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.346 0.296 -5.463 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.776 -0.795 -6.730 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.595 -0.770 -5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.450 -1.397 -6.830 1.00 0.00 H new ATOM 250 N GLY A 16 2.511 2.287 -1.968 1.00 0.00 N ATOM 251 CA GLY A 16 3.632 2.377 -2.893 1.00 0.00 C ATOM 252 C GLY A 16 4.983 2.283 -2.180 1.00 0.00 C ATOM 253 O GLY A 16 5.921 1.709 -2.730 1.00 0.00 O ATOM 0 H GLY A 16 1.916 3.115 -1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.557 1.578 -3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.576 3.320 -3.438 1.00 0.00 H new ATOM 257 N LEU A 17 5.091 2.828 -0.962 1.00 0.00 N ATOM 258 CA LEU A 17 6.311 2.913 -0.199 1.00 0.00 C ATOM 259 C LEU A 17 6.530 1.646 0.616 1.00 0.00 C ATOM 260 O LEU A 17 7.323 1.682 1.557 1.00 0.00 O ATOM 261 CB LEU A 17 6.202 4.088 0.767 1.00 0.00 C ATOM 262 CG LEU A 17 6.386 5.454 0.112 1.00 0.00 C ATOM 263 CD1 LEU A 17 5.184 5.747 -0.772 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.502 6.522 1.200 1.00 0.00 C ATOM 0 H LEU A 17 4.292 3.233 -0.475 1.00 0.00 H new ATOM 0 HA LEU A 17 7.145 3.043 -0.888 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.225 4.058 1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.950 3.970 1.551 1.00 0.00 H new ATOM 0 HG LEU A 17 7.292 5.458 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.308 6.722 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.103 4.979 -1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.278 5.750 -0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.634 7.500 0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.595 6.526 1.804 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.360 6.303 1.835 1.00 0.00 H new ATOM 276 N TYR A 18 5.833 0.545 0.298 1.00 0.00 N ATOM 277 CA TYR A 18 5.715 -0.469 1.338 1.00 0.00 C ATOM 278 C TYR A 18 5.710 -1.889 0.805 1.00 0.00 C ATOM 279 O TYR A 18 5.399 -2.819 1.549 1.00 0.00 O ATOM 280 CB TYR A 18 4.407 -0.157 2.094 1.00 0.00 C ATOM 281 CG TYR A 18 4.676 0.348 3.486 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.621 -0.330 4.271 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.602 1.749 3.577 1.00 0.00 C ATOM 284 CE1 TYR A 18 6.645 0.400 4.895 1.00 0.00 C ATOM 285 CE2 TYR A 18 5.596 2.485 4.224 1.00 0.00 C ATOM 286 CZ TYR A 18 6.636 1.807 4.881 1.00 0.00 C ATOM 287 OH TYR A 18 7.646 2.504 5.477 1.00 0.00 O ATOM 0 H TYR A 18 5.380 0.347 -0.594 1.00 0.00 H new ATOM 0 HA TYR A 18 6.588 -0.426 1.990 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.836 0.588 1.541 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.793 -1.056 2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.561 -1.401 4.394 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.761 2.265 3.138 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.448 -0.124 5.391 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.566 3.565 4.219 1.00 0.00 H new ATOM 0 HH TYR A 18 7.485 3.465 5.374 1.00 0.00 H new ATOM 297 N PHE A 19 6.151 -2.065 -0.439 1.00 0.00 N ATOM 298 CA PHE A 19 6.408 -3.364 -1.005 1.00 0.00 C ATOM 299 C PHE A 19 7.775 -3.365 -1.709 1.00 0.00 C ATOM 300 O PHE A 19 7.835 -3.413 -2.937 1.00 0.00 O ATOM 301 CB PHE A 19 5.248 -3.716 -1.953 1.00 0.00 C ATOM 302 CG PHE A 19 3.867 -3.172 -1.593 1.00 0.00 C ATOM 303 CD1 PHE A 19 3.168 -3.649 -0.462 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.212 -2.293 -2.480 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.812 -3.338 -0.289 1.00 0.00 C ATOM 306 CE2 PHE A 19 1.840 -2.046 -2.346 1.00 0.00 C ATOM 307 CZ PHE A 19 1.151 -2.544 -1.235 1.00 0.00 C ATOM 0 H PHE A 19 6.338 -1.294 -1.080 1.00 0.00 H new ATOM 0 HA PHE A 19 6.457 -4.129 -0.230 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.504 -3.356 -2.950 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.179 -4.802 -2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.679 -4.255 0.271 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.771 -1.808 -3.266 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.278 -3.710 0.573 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.316 -1.474 -3.097 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.103 -2.315 -1.106 1.00 0.00 H new ATOM 317 N PRO A 20 8.887 -3.331 -0.947 1.00 0.00 N ATOM 318 CA PRO A 20 10.238 -3.431 -1.489 1.00 0.00 C ATOM 319 C PRO A 20 10.419 -4.685 -2.349 1.00 0.00 C ATOM 320 O PRO A 20 10.009 -5.775 -1.950 1.00 0.00 O ATOM 321 CB PRO A 20 11.177 -3.462 -0.279 1.00 0.00 C ATOM 322 CG PRO A 20 10.390 -2.725 0.798 1.00 0.00 C ATOM 323 CD PRO A 20 8.941 -3.097 0.491 1.00 0.00 C ATOM 0 HA PRO A 20 10.451 -2.587 -2.146 1.00 0.00 H new ATOM 0 HB2 PRO A 20 11.411 -4.483 0.022 1.00 0.00 H new ATOM 0 HB3 PRO A 20 12.125 -2.968 -0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.683 -3.042 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.548 -1.648 0.746 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.640 -3.987 1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.261 -2.296 0.783 1.00 0.00 H new ATOM 331 N ALA A 21 11.056 -4.533 -3.517 1.00 0.00 N ATOM 332 CA ALA A 21 11.349 -5.632 -4.427 1.00 0.00 C ATOM 333 C ALA A 21 12.661 -6.301 -4.011 1.00 0.00 C ATOM 334 O ALA A 21 13.642 -6.292 -4.752 1.00 0.00 O ATOM 335 CB ALA A 21 11.432 -5.084 -5.854 1.00 0.00 C ATOM 0 H ALA A 21 11.384 -3.628 -3.855 1.00 0.00 H new ATOM 0 HA ALA A 21 10.560 -6.382 -4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.651 -5.899 -6.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.480 -4.626 -6.124 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.224 -4.337 -5.911 1.00 0.00 H new