USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 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 Single : A 1 ALA N :NH3+ -143:sc= -0.269 (180deg=-2.24!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0345 X(o=-0.034,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -124:sc= 0 (180deg=-0.0051) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 30 MET CE :methyl 159:sc= -0.0391 (180deg=-0.373) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.766 20.610 11.512 1.00 1.00 N ATOM 2 CA ALA A 1 -9.494 20.805 12.783 1.00 1.00 C ATOM 3 C ALA A 1 -10.993 21.019 12.549 1.00 1.00 C ATOM 4 O ALA A 1 -11.757 20.201 13.049 1.00 1.00 O ATOM 5 CB ALA A 1 -8.866 21.901 13.660 1.00 1.00 C ATOM 0 H1 ALA A 1 -8.013 19.906 11.648 1.00 1.00 H new ATOM 0 H2 ALA A 1 -9.426 20.275 10.782 1.00 1.00 H new ATOM 0 H3 ALA A 1 -8.346 21.512 11.211 1.00 1.00 H new ATOM 0 HA ALA A 1 -9.395 19.880 13.351 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -9.440 22.003 14.581 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -7.838 21.630 13.901 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -8.874 22.848 13.120 1.00 1.00 H new ATOM 13 N PRO A 2 -11.431 22.068 11.815 1.00 1.00 N ATOM 14 CA PRO A 2 -12.854 22.316 11.579 1.00 1.00 C ATOM 15 C PRO A 2 -13.461 21.278 10.618 1.00 1.00 C ATOM 16 O PRO A 2 -14.367 20.531 10.989 1.00 1.00 O ATOM 17 CB PRO A 2 -12.945 23.759 11.058 1.00 1.00 C ATOM 18 CG PRO A 2 -11.546 24.122 10.555 1.00 1.00 C ATOM 19 CD PRO A 2 -10.607 23.078 11.153 1.00 1.00 C ATOM 0 HA PRO A 2 -13.443 22.208 12.490 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -13.679 23.837 10.256 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -13.263 24.439 11.849 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -11.506 24.107 9.466 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -11.265 25.127 10.870 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -9.995 22.622 10.374 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.924 23.541 11.865 1.00 1.00 H new ATOM 27 N LEU A 3 -12.951 21.246 9.382 1.00 1.00 N ATOM 28 CA LEU A 3 -13.361 20.375 8.280 1.00 1.00 C ATOM 29 C LEU A 3 -12.322 20.543 7.163 1.00 1.00 C ATOM 30 O LEU A 3 -12.125 21.676 6.727 1.00 1.00 O ATOM 31 CB LEU A 3 -14.753 20.830 7.800 1.00 1.00 C ATOM 32 CG LEU A 3 -15.258 20.127 6.520 1.00 1.00 C ATOM 33 CD1 LEU A 3 -15.865 18.753 6.839 1.00 1.00 C ATOM 34 CD2 LEU A 3 -16.268 21.011 5.769 1.00 1.00 C ATOM 0 H LEU A 3 -12.191 21.869 9.109 1.00 1.00 H new ATOM 0 HA LEU A 3 -13.417 19.328 8.579 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -15.472 20.657 8.600 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -14.727 21.905 7.621 1.00 1.00 H new ATOM 0 HG LEU A 3 -14.398 19.967 5.870 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -16.211 18.285 5.917 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -15.109 18.121 7.306 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -16.706 18.876 7.521 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -16.608 20.493 4.872 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -17.122 21.217 6.415 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -15.791 21.950 5.487 1.00 1.00 H new ATOM 46 N GLU A 4 -11.676 19.443 6.750 1.00 1.00 N ATOM 47 CA GLU A 4 -10.592 19.306 5.747 1.00 1.00 C ATOM 48 C GLU A 4 -9.756 18.033 5.991 1.00 1.00 C ATOM 49 O GLU A 4 -9.629 17.218 5.080 1.00 1.00 O ATOM 50 CB GLU A 4 -9.653 20.537 5.665 1.00 1.00 C ATOM 51 CG GLU A 4 -9.975 21.485 4.501 1.00 1.00 C ATOM 52 CD GLU A 4 -9.441 20.976 3.160 1.00 1.00 C ATOM 53 OE1 GLU A 4 -10.101 20.095 2.566 1.00 1.00 O ATOM 54 OE2 GLU A 4 -8.414 21.533 2.717 1.00 1.00 O ATOM 0 H GLU A 4 -11.918 18.534 7.144 1.00 1.00 H new ATOM 0 HA GLU A 4 -11.104 19.231 4.787 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -9.714 21.092 6.601 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -8.624 20.191 5.566 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -11.055 21.615 4.432 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -9.549 22.466 4.708 1.00 1.00 H new ATOM 61 N PRO A 5 -9.159 17.824 7.186 1.00 1.00 N ATOM 62 CA PRO A 5 -8.386 16.623 7.468 1.00 1.00 C ATOM 63 C PRO A 5 -9.310 15.435 7.749 1.00 1.00 C ATOM 64 O PRO A 5 -9.910 15.329 8.819 1.00 1.00 O ATOM 65 CB PRO A 5 -7.495 16.956 8.662 1.00 1.00 C ATOM 66 CG PRO A 5 -8.222 18.093 9.378 1.00 1.00 C ATOM 67 CD PRO A 5 -9.185 18.692 8.353 1.00 1.00 C ATOM 0 HA PRO A 5 -7.777 16.327 6.614 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -7.368 16.093 9.315 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -6.499 17.262 8.341 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.761 17.723 10.250 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -7.516 18.843 9.735 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -10.193 18.757 8.763 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.883 19.705 8.087 1.00 1.00 H new ATOM 75 N GLU A 6 -9.386 14.524 6.782 1.00 1.00 N ATOM 76 CA GLU A 6 -10.129 13.269 6.843 1.00 1.00 C ATOM 77 C GLU A 6 -9.428 12.213 5.980 1.00 1.00 C ATOM 78 O GLU A 6 -8.441 12.542 5.326 1.00 1.00 O ATOM 79 CB GLU A 6 -11.580 13.517 6.394 1.00 1.00 C ATOM 80 CG GLU A 6 -11.723 13.948 4.914 1.00 1.00 C ATOM 81 CD GLU A 6 -12.481 15.265 4.673 1.00 1.00 C ATOM 82 OE1 GLU A 6 -13.351 15.628 5.499 1.00 1.00 O ATOM 83 OE2 GLU A 6 -12.270 15.845 3.585 1.00 1.00 O ATOM 0 H GLU A 6 -8.907 14.648 5.890 1.00 1.00 H new ATOM 0 HA GLU A 6 -10.156 12.890 7.865 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -12.158 12.607 6.553 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -12.018 14.287 7.029 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -10.726 14.040 4.484 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -12.232 13.152 4.371 1.00 1.00 H new ATOM 90 N TYR A 7 -9.948 10.975 5.982 1.00 1.00 N ATOM 91 CA TYR A 7 -9.532 9.825 5.163 1.00 1.00 C ATOM 92 C TYR A 7 -9.082 10.243 3.747 1.00 1.00 C ATOM 93 O TYR A 7 -9.931 10.424 2.869 1.00 1.00 O ATOM 94 CB TYR A 7 -10.678 8.793 5.111 1.00 1.00 C ATOM 95 CG TYR A 7 -10.575 7.672 6.129 1.00 1.00 C ATOM 96 CD1 TYR A 7 -10.798 7.920 7.500 1.00 1.00 C ATOM 97 CD2 TYR A 7 -10.261 6.367 5.697 1.00 1.00 C ATOM 98 CE1 TYR A 7 -10.719 6.867 8.433 1.00 1.00 C ATOM 99 CE2 TYR A 7 -10.186 5.311 6.625 1.00 1.00 C ATOM 100 CZ TYR A 7 -10.423 5.556 7.993 1.00 1.00 C ATOM 101 OH TYR A 7 -10.387 4.520 8.876 1.00 1.00 O ATOM 0 H TYR A 7 -10.724 10.735 6.599 1.00 1.00 H new ATOM 0 HA TYR A 7 -8.660 9.369 5.632 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -11.624 9.314 5.260 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -10.709 8.356 4.113 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -11.030 8.920 7.835 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -10.077 6.177 4.650 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -10.884 7.061 9.483 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -9.947 4.313 6.289 1.00 1.00 H new ATOM 0 HH TYR A 7 -10.169 3.692 8.400 1.00 1.00 H new ATOM 111 N PRO A 8 -7.767 10.436 3.510 1.00 1.00 N ATOM 112 CA PRO A 8 -7.278 10.868 2.212 1.00 1.00 C ATOM 113 C PRO A 8 -7.264 9.703 1.212 1.00 1.00 C ATOM 114 O PRO A 8 -7.470 8.539 1.562 1.00 1.00 O ATOM 115 CB PRO A 8 -5.890 11.465 2.470 1.00 1.00 C ATOM 116 CG PRO A 8 -5.421 10.868 3.799 1.00 1.00 C ATOM 117 CD PRO A 8 -6.666 10.268 4.452 1.00 1.00 C ATOM 0 HA PRO A 8 -7.925 11.615 1.752 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -5.200 11.215 1.664 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -5.936 12.553 2.524 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -4.659 10.106 3.637 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -4.976 11.633 4.436 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -6.511 9.213 4.680 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -6.886 10.769 5.395 1.00 1.00 H new ATOM 125 N GLY A 9 -6.987 10.030 -0.051 1.00 1.00 N ATOM 126 CA GLY A 9 -6.847 9.071 -1.143 1.00 1.00 C ATOM 127 C GLY A 9 -5.376 8.931 -1.514 1.00 1.00 C ATOM 128 O GLY A 9 -4.872 9.737 -2.296 1.00 1.00 O ATOM 0 H GLY A 9 -6.850 10.996 -0.349 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -7.251 8.104 -0.845 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -7.421 9.403 -2.008 1.00 1.00 H new ATOM 132 N ASP A 10 -4.714 7.934 -0.910 1.00 1.00 N ATOM 133 CA ASP A 10 -3.322 7.533 -1.139 1.00 1.00 C ATOM 134 C ASP A 10 -2.322 8.683 -0.931 1.00 1.00 C ATOM 135 O ASP A 10 -1.778 9.245 -1.881 1.00 1.00 O ATOM 136 CB ASP A 10 -3.176 6.865 -2.521 1.00 1.00 C ATOM 137 CG ASP A 10 -3.945 5.546 -2.678 1.00 1.00 C ATOM 138 OD1 ASP A 10 -4.587 5.103 -1.695 1.00 1.00 O ATOM 139 OD2 ASP A 10 -3.864 4.973 -3.788 1.00 1.00 O ATOM 0 H ASP A 10 -5.166 7.351 -0.205 1.00 1.00 H new ATOM 0 HA ASP A 10 -3.065 6.795 -0.379 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -3.518 7.563 -3.285 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -2.119 6.679 -2.710 1.00 1.00 H new ATOM 144 N ASN A 11 -2.069 9.042 0.336 1.00 1.00 N ATOM 145 CA ASN A 11 -1.186 10.160 0.668 1.00 1.00 C ATOM 146 C ASN A 11 -0.719 10.121 2.132 1.00 1.00 C ATOM 147 O ASN A 11 -1.347 10.711 3.014 1.00 1.00 O ATOM 148 CB ASN A 11 -1.889 11.492 0.339 1.00 1.00 C ATOM 149 CG ASN A 11 -0.860 12.588 0.129 1.00 1.00 C ATOM 150 OD1 ASN A 11 -0.480 12.914 -0.984 1.00 1.00 O ATOM 151 ND2 ASN A 11 -0.341 13.145 1.205 1.00 1.00 N ATOM 0 H ASN A 11 -2.467 8.570 1.148 1.00 1.00 H new ATOM 0 HA ASN A 11 -0.287 10.072 0.059 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -2.499 11.378 -0.557 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -2.563 11.766 1.150 1.00 1.00 H new ATOM 0 HD21 ASN A 11 0.385 13.855 1.112 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -0.665 12.866 2.131 1.00 1.00 H new ATOM 158 N ALA A 12 0.398 9.443 2.393 1.00 1.00 N ATOM 159 CA ALA A 12 1.000 9.365 3.717 1.00 1.00 C ATOM 160 C ALA A 12 2.489 9.022 3.598 1.00 1.00 C ATOM 161 O ALA A 12 3.031 8.932 2.495 1.00 1.00 O ATOM 162 CB ALA A 12 0.232 8.332 4.557 1.00 1.00 C ATOM 0 H ALA A 12 0.914 8.927 1.680 1.00 1.00 H new ATOM 0 HA ALA A 12 0.933 10.329 4.221 1.00 1.00 H new ATOM 0 HB1 ALA A 12 0.677 8.268 5.550 1.00 1.00 H new ATOM 0 HB2 ALA A 12 -0.811 8.638 4.645 1.00 1.00 H new ATOM 0 HB3 ALA A 12 0.285 7.357 4.072 1.00 1.00 H new ATOM 168 N THR A 13 3.132 8.832 4.750 1.00 1.00 N ATOM 169 CA THR A 13 4.517 8.392 4.887 1.00 1.00 C ATOM 170 C THR A 13 4.845 7.181 3.987 1.00 1.00 C ATOM 171 O THR A 13 3.985 6.320 3.743 1.00 1.00 O ATOM 172 CB THR A 13 4.796 8.059 6.365 1.00 1.00 C ATOM 173 OG1 THR A 13 3.869 7.099 6.822 1.00 1.00 O ATOM 174 CG2 THR A 13 4.662 9.273 7.286 1.00 1.00 C ATOM 0 H THR A 13 2.681 8.988 5.651 1.00 1.00 H new ATOM 0 HA THR A 13 5.163 9.206 4.558 1.00 1.00 H new ATOM 0 HB THR A 13 5.822 7.694 6.402 1.00 1.00 H new ATOM 0 HG1 THR A 13 4.052 6.889 7.762 1.00 1.00 H new ATOM 0 HG21 THR A 13 4.870 8.975 8.314 1.00 1.00 H new ATOM 0 HG22 THR A 13 5.372 10.042 6.980 1.00 1.00 H new ATOM 0 HG23 THR A 13 3.648 9.669 7.221 1.00 1.00 H new ATOM 182 N PRO A 14 6.110 7.047 3.530 1.00 1.00 N ATOM 183 CA PRO A 14 6.530 5.949 2.659 1.00 1.00 C ATOM 184 C PRO A 14 6.564 4.591 3.383 1.00 1.00 C ATOM 185 O PRO A 14 6.803 3.565 2.749 1.00 1.00 O ATOM 186 CB PRO A 14 7.900 6.355 2.105 1.00 1.00 C ATOM 187 CG PRO A 14 8.461 7.356 3.115 1.00 1.00 C ATOM 188 CD PRO A 14 7.252 7.880 3.892 1.00 1.00 C ATOM 0 HA PRO A 14 5.811 5.797 1.854 1.00 1.00 H new ATOM 0 HB2 PRO A 14 8.555 5.490 2.003 1.00 1.00 H new ATOM 0 HB3 PRO A 14 7.807 6.804 1.116 1.00 1.00 H new ATOM 0 HG2 PRO A 14 9.179 6.879 3.782 1.00 1.00 H new ATOM 0 HG3 PRO A 14 8.985 8.168 2.612 1.00 1.00 H new ATOM 0 HD2 PRO A 14 7.436 7.835 4.965 1.00 1.00 H new ATOM 0 HD3 PRO A 14 7.060 8.924 3.645 1.00 1.00 H new ATOM 196 N GLU A 15 6.293 4.577 4.696 1.00 1.00 N ATOM 197 CA GLU A 15 6.083 3.384 5.517 1.00 1.00 C ATOM 198 C GLU A 15 4.606 2.952 5.591 1.00 1.00 C ATOM 199 O GLU A 15 4.338 1.855 6.065 1.00 1.00 O ATOM 200 CB GLU A 15 6.661 3.619 6.931 1.00 1.00 C ATOM 201 CG GLU A 15 5.862 4.648 7.765 1.00 1.00 C ATOM 202 CD GLU A 15 6.268 4.787 9.246 1.00 1.00 C ATOM 203 OE1 GLU A 15 7.390 4.357 9.598 1.00 1.00 O ATOM 204 OE2 GLU A 15 5.436 5.331 10.025 1.00 1.00 O ATOM 0 H GLU A 15 6.211 5.439 5.236 1.00 1.00 H new ATOM 0 HA GLU A 15 6.611 2.561 5.036 1.00 1.00 H new ATOM 0 HB2 GLU A 15 6.685 2.670 7.467 1.00 1.00 H new ATOM 0 HB3 GLU A 15 7.692 3.960 6.841 1.00 1.00 H new ATOM 0 HG2 GLU A 15 5.960 5.624 7.290 1.00 1.00 H new ATOM 0 HG3 GLU A 15 4.807 4.378 7.723 1.00 1.00 H new ATOM 211 N GLN A 16 3.651 3.781 5.135 1.00 1.00 N ATOM 212 CA GLN A 16 2.216 3.474 5.209 1.00 1.00 C ATOM 213 C GLN A 16 1.639 3.135 3.832 1.00 1.00 C ATOM 214 O GLN A 16 0.935 2.134 3.672 1.00 1.00 O ATOM 215 CB GLN A 16 1.454 4.660 5.815 1.00 1.00 C ATOM 216 CG GLN A 16 0.061 4.218 6.297 1.00 1.00 C ATOM 217 CD GLN A 16 -1.024 5.226 5.939 1.00 1.00 C ATOM 218 OE1 GLN A 16 -1.503 5.285 4.818 1.00 1.00 O ATOM 219 NE2 GLN A 16 -1.449 6.046 6.880 1.00 1.00 N ATOM 0 H GLN A 16 3.855 4.683 4.705 1.00 1.00 H new ATOM 0 HA GLN A 16 2.097 2.599 5.848 1.00 1.00 H new ATOM 0 HB2 GLN A 16 2.019 5.074 6.650 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.354 5.452 5.073 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.184 3.252 5.855 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.081 4.078 7.378 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -1.049 5.998 7.817 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -2.177 6.729 6.671 1.00 1.00 H new ATOM 228 N MET A 17 1.953 3.956 2.822 1.00 1.00 N ATOM 229 CA MET A 17 1.515 3.716 1.446 1.00 1.00 C ATOM 230 C MET A 17 2.043 2.364 0.927 1.00 1.00 C ATOM 231 O MET A 17 1.320 1.626 0.264 1.00 1.00 O ATOM 232 CB MET A 17 1.936 4.912 0.572 1.00 1.00 C ATOM 233 CG MET A 17 0.865 5.267 -0.469 1.00 1.00 C ATOM 234 SD MET A 17 0.906 4.258 -1.970 1.00 1.00 S ATOM 235 CE MET A 17 2.303 5.036 -2.827 1.00 1.00 C ATOM 0 H MET A 17 2.515 4.800 2.937 1.00 1.00 H new ATOM 0 HA MET A 17 0.428 3.641 1.404 1.00 1.00 H new ATOM 0 HB2 MET A 17 2.125 5.777 1.208 1.00 1.00 H new ATOM 0 HB3 MET A 17 2.872 4.679 0.064 1.00 1.00 H new ATOM 0 HG2 MET A 17 -0.118 5.168 -0.008 1.00 1.00 H new ATOM 0 HG3 MET A 17 0.982 6.314 -0.748 1.00 1.00 H new ATOM 0 HE1 MET A 17 1.985 5.367 -3.815 1.00 1.00 H new ATOM 0 HE2 MET A 17 2.651 5.894 -2.251 1.00 1.00 H new ATOM 0 HE3 MET A 17 3.114 4.315 -2.930 1.00 1.00 H new ATOM 245 N ALA A 18 3.252 1.976 1.360 1.00 1.00 N ATOM 246 CA ALA A 18 3.872 0.670 1.122 1.00 1.00 C ATOM 247 C ALA A 18 3.288 -0.482 1.973 1.00 1.00 C ATOM 248 O ALA A 18 3.797 -1.601 1.916 1.00 1.00 O ATOM 249 CB ALA A 18 5.385 0.834 1.320 1.00 1.00 C ATOM 0 H ALA A 18 3.848 2.594 1.910 1.00 1.00 H new ATOM 0 HA ALA A 18 3.647 0.362 0.101 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.880 -0.122 1.150 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.767 1.571 0.613 1.00 1.00 H new ATOM 0 HB3 ALA A 18 5.584 1.170 2.338 1.00 1.00 H new ATOM 255 N GLN A 19 2.199 -0.237 2.714 1.00 1.00 N ATOM 256 CA GLN A 19 1.504 -1.209 3.557 1.00 1.00 C ATOM 257 C GLN A 19 0.065 -1.400 3.067 1.00 1.00 C ATOM 258 O GLN A 19 -0.336 -2.512 2.731 1.00 1.00 O ATOM 259 CB GLN A 19 1.550 -0.744 5.031 1.00 1.00 C ATOM 260 CG GLN A 19 2.169 -1.797 5.960 1.00 1.00 C ATOM 261 CD GLN A 19 3.699 -1.836 5.944 1.00 1.00 C ATOM 262 OE1 GLN A 19 4.390 -1.121 5.238 1.00 1.00 O ATOM 263 NE2 GLN A 19 4.300 -2.707 6.732 1.00 1.00 N ATOM 0 H GLN A 19 1.763 0.685 2.741 1.00 1.00 H new ATOM 0 HA GLN A 19 2.003 -2.176 3.492 1.00 1.00 H new ATOM 0 HB2 GLN A 19 2.125 0.179 5.100 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.539 -0.516 5.368 1.00 1.00 H new ATOM 0 HG2 GLN A 19 1.834 -1.606 6.979 1.00 1.00 H new ATOM 0 HG3 GLN A 19 1.790 -2.779 5.678 1.00 1.00 H new ATOM 0 HE21 GLN A 19 3.747 -3.318 7.333 1.00 1.00 H new ATOM 0 HE22 GLN A 19 5.318 -2.770 6.740 1.00 1.00 H new ATOM 272 N TYR A 20 -0.708 -0.309 2.977 1.00 1.00 N ATOM 273 CA TYR A 20 -2.097 -0.347 2.507 1.00 1.00 C ATOM 274 C TYR A 20 -2.193 -0.813 1.042 1.00 1.00 C ATOM 275 O TYR A 20 -3.073 -1.599 0.692 1.00 1.00 O ATOM 276 CB TYR A 20 -2.735 1.042 2.689 1.00 1.00 C ATOM 277 CG TYR A 20 -4.205 1.041 3.080 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.164 0.320 2.336 1.00 1.00 C ATOM 279 CD2 TYR A 20 -4.620 1.789 4.201 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.517 0.318 2.724 1.00 1.00 C ATOM 281 CE2 TYR A 20 -5.975 1.813 4.579 1.00 1.00 C ATOM 282 CZ TYR A 20 -6.924 1.069 3.847 1.00 1.00 C ATOM 283 OH TYR A 20 -8.226 1.070 4.238 1.00 1.00 O ATOM 0 H TYR A 20 -0.386 0.625 3.229 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.645 -1.076 3.104 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.175 1.583 3.451 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -2.625 1.598 1.758 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -4.857 -0.235 1.462 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -3.893 2.347 4.773 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.241 -0.256 2.164 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -6.288 2.401 5.429 1.00 1.00 H new ATOM 0 HH TYR A 20 -8.329 1.639 5.029 1.00 1.00 H new ATOM 293 N ALA A 21 -1.270 -0.380 0.173 1.00 1.00 N ATOM 294 CA ALA A 21 -1.266 -0.785 -1.234 1.00 1.00 C ATOM 295 C ALA A 21 -1.113 -2.308 -1.404 1.00 1.00 C ATOM 296 O ALA A 21 -1.800 -2.925 -2.222 1.00 1.00 O ATOM 297 CB ALA A 21 -0.143 -0.036 -1.953 1.00 1.00 C ATOM 0 H ALA A 21 -0.513 0.255 0.425 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.229 -0.527 -1.675 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.126 -0.327 -3.003 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.314 1.038 -1.876 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.813 -0.285 -1.492 1.00 1.00 H new ATOM 303 N ALA A 22 -0.260 -2.929 -0.576 1.00 1.00 N ATOM 304 CA ALA A 22 -0.123 -4.381 -0.505 1.00 1.00 C ATOM 305 C ALA A 22 -1.433 -5.080 -0.103 1.00 1.00 C ATOM 306 O ALA A 22 -1.634 -6.223 -0.511 1.00 1.00 O ATOM 307 CB ALA A 22 1.022 -4.737 0.451 1.00 1.00 C ATOM 0 H ALA A 22 0.356 -2.429 0.065 1.00 1.00 H new ATOM 0 HA ALA A 22 0.114 -4.749 -1.503 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.127 -5.821 0.506 1.00 1.00 H new ATOM 0 HB2 ALA A 22 1.951 -4.301 0.084 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.803 -4.343 1.443 1.00 1.00 H new ATOM 313 N GLU A 23 -2.331 -4.399 0.626 1.00 1.00 N ATOM 314 CA GLU A 23 -3.677 -4.864 0.977 1.00 1.00 C ATOM 315 C GLU A 23 -4.620 -4.873 -0.242 1.00 1.00 C ATOM 316 O GLU A 23 -5.341 -5.848 -0.469 1.00 1.00 O ATOM 317 CB GLU A 23 -4.269 -3.991 2.102 1.00 1.00 C ATOM 318 CG GLU A 23 -4.990 -4.843 3.153 1.00 1.00 C ATOM 319 CD GLU A 23 -3.982 -5.538 4.082 1.00 1.00 C ATOM 320 OE1 GLU A 23 -3.511 -4.866 5.027 1.00 1.00 O ATOM 321 OE2 GLU A 23 -3.665 -6.723 3.821 1.00 1.00 O ATOM 0 H GLU A 23 -2.128 -3.472 1.001 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.586 -5.891 1.329 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.472 -3.420 2.579 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.966 -3.270 1.676 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.658 -4.214 3.741 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.610 -5.591 2.658 1.00 1.00 H new ATOM 328 N LEU A 24 -4.588 -3.813 -1.068 1.00 1.00 N ATOM 329 CA LEU A 24 -5.387 -3.721 -2.298 1.00 1.00 C ATOM 330 C LEU A 24 -5.070 -4.881 -3.250 1.00 1.00 C ATOM 331 O LEU A 24 -5.990 -5.526 -3.758 1.00 1.00 O ATOM 332 CB LEU A 24 -5.166 -2.359 -2.988 1.00 1.00 C ATOM 333 CG LEU A 24 -5.955 -2.214 -4.311 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.456 -1.985 -4.068 1.00 1.00 C ATOM 335 CD2 LEU A 24 -5.354 -1.134 -5.224 1.00 1.00 C ATOM 0 H LEU A 24 -4.004 -2.994 -0.899 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.440 -3.796 -2.026 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.461 -1.561 -2.307 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.103 -2.229 -3.190 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.861 -3.164 -4.836 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.969 -1.889 -5.025 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.869 -2.831 -3.518 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.596 -1.073 -3.488 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.939 -1.066 -6.141 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -5.371 -0.173 -4.711 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -4.325 -1.396 -5.469 1.00 1.00 H new ATOM 347 N ARG A 25 -3.777 -5.185 -3.457 1.00 1.00 N ATOM 348 CA ARG A 25 -3.322 -6.351 -4.235 1.00 1.00 C ATOM 349 C ARG A 25 -4.046 -7.639 -3.820 1.00 1.00 C ATOM 350 O ARG A 25 -4.370 -8.476 -4.664 1.00 1.00 O ATOM 351 CB ARG A 25 -1.790 -6.467 -4.120 1.00 1.00 C ATOM 352 CG ARG A 25 -1.226 -7.827 -4.573 1.00 1.00 C ATOM 353 CD ARG A 25 -1.083 -8.843 -3.417 1.00 1.00 C ATOM 354 NE ARG A 25 -1.905 -10.061 -3.584 1.00 1.00 N ATOM 355 CZ ARG A 25 -1.831 -10.962 -4.558 1.00 1.00 C ATOM 356 NH1 ARG A 25 -0.967 -10.846 -5.538 1.00 1.00 N ATOM 357 NH2 ARG A 25 -2.621 -12.009 -4.569 1.00 1.00 N ATOM 0 H ARG A 25 -3.011 -4.623 -3.086 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.579 -6.203 -5.284 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.331 -5.679 -4.717 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.500 -6.293 -3.084 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.879 -8.247 -5.338 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.251 -7.673 -5.035 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -0.036 -9.133 -3.328 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.359 -8.356 -2.482 1.00 1.00 H new ATOM 0 HE ARG A 25 -2.611 -10.229 -2.868 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -0.330 -10.049 -5.565 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -0.932 -11.552 -6.273 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -3.304 -12.140 -3.823 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -2.552 -12.692 -5.324 1.00 1.00 H new ATOM 371 N ARG A 26 -4.297 -7.801 -2.518 1.00 1.00 N ATOM 372 CA ARG A 26 -5.022 -8.946 -1.956 1.00 1.00 C ATOM 373 C ARG A 26 -6.495 -8.825 -2.288 1.00 1.00 C ATOM 374 O ARG A 26 -7.033 -9.756 -2.874 1.00 1.00 O ATOM 375 CB ARG A 26 -4.823 -9.100 -0.438 1.00 1.00 C ATOM 376 CG ARG A 26 -3.462 -8.575 0.014 1.00 1.00 C ATOM 377 CD ARG A 26 -2.998 -9.092 1.368 1.00 1.00 C ATOM 378 NE ARG A 26 -1.743 -9.838 1.201 1.00 1.00 N ATOM 379 CZ ARG A 26 -1.172 -10.639 2.083 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.694 -10.826 3.271 1.00 1.00 N ATOM 381 NH2 ARG A 26 -0.063 -11.267 1.773 1.00 1.00 N ATOM 0 H ARG A 26 -3.997 -7.129 -1.812 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.609 -9.846 -2.411 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.612 -8.563 0.088 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.916 -10.151 -0.164 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.718 -8.842 -0.736 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.502 -7.486 0.050 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.851 -8.260 2.056 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.761 -9.736 1.805 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.261 -9.725 0.309 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.558 -10.349 3.530 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.237 -11.449 3.937 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.357 -11.136 0.853 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.380 -11.886 2.452 1.00 1.00 H new ATOM 395 N TYR A 27 -7.096 -7.672 -1.973 1.00 1.00 N ATOM 396 CA TYR A 27 -8.492 -7.346 -2.265 1.00 1.00 C ATOM 397 C TYR A 27 -8.871 -7.681 -3.710 1.00 1.00 C ATOM 398 O TYR A 27 -9.928 -8.253 -3.938 1.00 1.00 O ATOM 399 CB TYR A 27 -8.748 -5.862 -1.954 1.00 1.00 C ATOM 400 CG TYR A 27 -10.179 -5.551 -1.563 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.661 -5.990 -0.314 1.00 1.00 C ATOM 402 CD2 TYR A 27 -11.014 -4.803 -2.417 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.971 -5.675 0.088 1.00 1.00 C ATOM 404 CE2 TYR A 27 -12.325 -4.475 -2.014 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.802 -4.906 -0.755 1.00 1.00 C ATOM 406 OH TYR A 27 -14.055 -4.577 -0.341 1.00 1.00 O ATOM 0 H TYR A 27 -6.606 -6.917 -1.492 1.00 1.00 H new ATOM 0 HA TYR A 27 -9.127 -7.961 -1.628 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -8.086 -5.551 -1.146 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.484 -5.267 -2.829 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.023 -6.570 0.336 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.649 -4.481 -3.381 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -12.341 -6.021 1.042 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.963 -3.896 -2.665 1.00 1.00 H new ATOM 0 HH TYR A 27 -14.499 -4.045 -1.034 1.00 1.00 H new ATOM 416 N ILE A 28 -7.973 -7.406 -4.667 1.00 1.00 N ATOM 417 CA ILE A 28 -8.096 -7.767 -6.082 1.00 1.00 C ATOM 418 C ILE A 28 -8.257 -9.278 -6.287 1.00 1.00 C ATOM 419 O ILE A 28 -9.284 -9.720 -6.809 1.00 1.00 O ATOM 420 CB ILE A 28 -6.900 -7.179 -6.863 1.00 1.00 C ATOM 421 CG1 ILE A 28 -7.092 -5.659 -7.037 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.675 -7.861 -8.228 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.748 -4.952 -7.240 1.00 1.00 C ATOM 0 H ILE A 28 -7.107 -6.906 -4.466 1.00 1.00 H new ATOM 0 HA ILE A 28 -9.013 -7.331 -6.479 1.00 1.00 H new ATOM 0 HB ILE A 28 -6.002 -7.373 -6.276 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.740 -5.467 -7.892 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.593 -5.250 -6.159 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.821 -7.403 -8.727 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.480 -8.923 -8.077 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.564 -7.740 -8.846 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.914 -3.881 -7.360 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -5.111 -5.125 -6.373 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.261 -5.346 -8.132 1.00 1.00 H new ATOM 435 N ASN A 29 -7.250 -10.073 -5.906 1.00 1.00 N ATOM 436 CA ASN A 29 -7.307 -11.531 -6.033 1.00 1.00 C ATOM 437 C ASN A 29 -8.502 -12.110 -5.251 1.00 1.00 C ATOM 438 O ASN A 29 -9.169 -13.029 -5.717 1.00 1.00 O ATOM 439 CB ASN A 29 -5.972 -12.119 -5.557 1.00 1.00 C ATOM 440 CG ASN A 29 -5.764 -13.538 -6.064 1.00 1.00 C ATOM 441 OD1 ASN A 29 -5.687 -13.778 -7.254 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.602 -14.510 -5.189 1.00 1.00 N ATOM 0 H ASN A 29 -6.379 -9.725 -5.504 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.461 -11.804 -7.077 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.154 -11.487 -5.901 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -5.941 -12.115 -4.467 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.413 -15.459 -5.511 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.666 -14.313 -4.190 1.00 1.00 H new ATOM 449 N MET A 30 -8.821 -11.505 -4.099 1.00 1.00 N ATOM 450 CA MET A 30 -9.969 -11.832 -3.252 1.00 1.00 C ATOM 451 C MET A 30 -11.329 -11.503 -3.893 1.00 1.00 C ATOM 452 O MET A 30 -12.360 -11.932 -3.376 1.00 1.00 O ATOM 453 CB MET A 30 -9.840 -11.090 -1.912 1.00 1.00 C ATOM 454 CG MET A 30 -10.472 -11.884 -0.767 1.00 1.00 C ATOM 455 SD MET A 30 -9.341 -13.050 0.039 1.00 1.00 S ATOM 456 CE MET A 30 -8.241 -11.874 0.880 1.00 1.00 C ATOM 0 H MET A 30 -8.260 -10.743 -3.718 1.00 1.00 H new ATOM 0 HA MET A 30 -9.951 -12.912 -3.107 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.787 -10.911 -1.694 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.320 -10.114 -1.988 1.00 1.00 H new ATOM 0 HG2 MET A 30 -10.850 -11.186 -0.020 1.00 1.00 H new ATOM 0 HG3 MET A 30 -11.331 -12.434 -1.152 1.00 1.00 H new ATOM 0 HE1 MET A 30 -7.731 -12.377 1.702 1.00 1.00 H new ATOM 0 HE2 MET A 30 -7.503 -11.496 0.172 1.00 1.00 H new ATOM 0 HE3 MET A 30 -8.828 -11.043 1.271 1.00 1.00 H new ATOM 466 N LEU A 31 -11.338 -10.782 -5.021 1.00 1.00 N ATOM 467 CA LEU A 31 -12.518 -10.447 -5.817 1.00 1.00 C ATOM 468 C LEU A 31 -12.522 -11.228 -7.143 1.00 1.00 C ATOM 469 O LEU A 31 -13.461 -11.103 -7.924 1.00 1.00 O ATOM 470 CB LEU A 31 -12.634 -8.900 -5.917 1.00 1.00 C ATOM 471 CG LEU A 31 -12.464 -8.213 -7.290 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.797 -8.134 -8.055 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.863 -6.802 -7.138 1.00 1.00 C ATOM 0 H LEU A 31 -10.480 -10.400 -5.420 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.440 -10.773 -5.335 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -13.614 -8.620 -5.531 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.892 -8.472 -5.243 1.00 1.00 H new ATOM 0 HG LEU A 31 -11.774 -8.828 -7.867 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -13.637 -7.645 -9.016 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.182 -9.140 -8.220 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.518 -7.561 -7.472 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -11.756 -6.344 -8.121 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.523 -6.190 -6.523 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.885 -6.872 -6.662 1.00 1.00 H new ATOM 485 N THR A 32 -11.508 -12.073 -7.397 1.00 1.00 N ATOM 486 CA THR A 32 -11.338 -12.786 -8.674 1.00 1.00 C ATOM 487 C THR A 32 -11.247 -11.785 -9.844 1.00 1.00 C ATOM 488 O THR A 32 -11.732 -12.076 -10.936 1.00 1.00 O ATOM 489 CB THR A 32 -12.469 -13.830 -8.871 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.732 -14.535 -7.673 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.183 -14.903 -9.928 1.00 1.00 C ATOM 0 H THR A 32 -10.778 -12.282 -6.716 1.00 1.00 H new ATOM 0 HA THR A 32 -10.398 -13.337 -8.652 1.00 1.00 H new ATOM 0 HB THR A 32 -13.312 -13.223 -9.200 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.450 -15.184 -7.826 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.031 -15.585 -9.993 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.025 -14.427 -10.896 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.289 -15.460 -9.648 1.00 1.00 H new ATOM 499 N ARG A 33 -10.670 -10.584 -9.615 1.00 1.00 N ATOM 500 CA ARG A 33 -10.629 -9.481 -10.594 1.00 1.00 C ATOM 501 C ARG A 33 -10.216 -10.009 -11.977 1.00 1.00 C ATOM 502 O ARG A 33 -9.097 -10.512 -12.113 1.00 1.00 O ATOM 503 CB ARG A 33 -9.658 -8.371 -10.165 1.00 1.00 C ATOM 504 CG ARG A 33 -9.791 -7.086 -11.010 1.00 1.00 C ATOM 505 CD ARG A 33 -10.534 -5.983 -10.250 1.00 1.00 C ATOM 506 NE ARG A 33 -11.075 -4.948 -11.149 1.00 1.00 N ATOM 507 CZ ARG A 33 -11.439 -3.712 -10.821 1.00 1.00 C ATOM 508 NH1 ARG A 33 -11.239 -3.214 -9.622 1.00 1.00 N ATOM 509 NH2 ARG A 33 -12.025 -2.945 -11.710 1.00 1.00 N ATOM 0 H ARG A 33 -10.214 -10.353 -8.732 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.632 -9.058 -10.643 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -9.834 -8.129 -9.117 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -8.636 -8.743 -10.239 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -8.799 -6.730 -11.290 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -10.322 -7.312 -11.935 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -11.349 -6.426 -9.678 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -9.856 -5.520 -9.533 1.00 1.00 H new ATOM 0 HE ARG A 33 -11.182 -5.208 -12.129 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -10.790 -3.781 -8.903 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -11.533 -2.261 -9.410 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -12.201 -3.297 -12.651 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -12.305 -1.997 -11.460 1.00 1.00 H new ATOM 523 N PRO A 34 -11.088 -9.916 -12.997 1.00 1.00 N ATOM 524 CA PRO A 34 -10.732 -10.358 -14.331 1.00 1.00 C ATOM 525 C PRO A 34 -9.692 -9.412 -14.938 1.00 1.00 C ATOM 526 O PRO A 34 -9.541 -8.274 -14.492 1.00 1.00 O ATOM 527 CB PRO A 34 -12.042 -10.379 -15.121 1.00 1.00 C ATOM 528 CG PRO A 34 -12.964 -9.398 -14.392 1.00 1.00 C ATOM 529 CD PRO A 34 -12.384 -9.255 -12.987 1.00 1.00 C ATOM 0 HA PRO A 34 -10.272 -11.346 -14.339 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -11.883 -10.076 -16.156 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -12.472 -11.380 -15.145 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -12.995 -8.436 -14.903 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -13.987 -9.773 -14.357 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -12.280 -8.204 -12.717 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -13.044 -9.710 -12.248 1.00 1.00 H new ATOM 537 N ARG A 35 -9.017 -9.892 -15.990 1.00 1.00 N ATOM 538 CA ARG A 35 -7.945 -9.201 -16.714 1.00 1.00 C ATOM 539 C ARG A 35 -6.816 -8.714 -15.786 1.00 1.00 C ATOM 540 O ARG A 35 -6.828 -7.593 -15.276 1.00 1.00 O ATOM 541 CB ARG A 35 -8.537 -8.056 -17.559 1.00 1.00 C ATOM 542 CG ARG A 35 -7.644 -7.752 -18.776 1.00 1.00 C ATOM 543 CD ARG A 35 -8.187 -8.438 -20.041 1.00 1.00 C ATOM 544 NE ARG A 35 -7.137 -9.105 -20.837 1.00 1.00 N ATOM 545 CZ ARG A 35 -7.344 -9.997 -21.802 1.00 1.00 C ATOM 546 NH1 ARG A 35 -8.557 -10.331 -22.176 1.00 1.00 N ATOM 547 NH2 ARG A 35 -6.340 -10.573 -22.419 1.00 1.00 N ATOM 0 H ARG A 35 -9.213 -10.815 -16.377 1.00 1.00 H new ATOM 0 HA ARG A 35 -7.477 -9.921 -17.385 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -9.538 -8.327 -17.896 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -8.639 -7.161 -16.945 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -7.594 -6.675 -18.935 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -6.627 -8.093 -18.580 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -8.938 -9.173 -19.754 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -8.689 -7.696 -20.662 1.00 1.00 H new ATOM 0 HE ARG A 35 -6.169 -8.860 -20.629 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -9.366 -9.904 -21.724 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -8.691 -11.017 -22.918 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -5.381 -10.339 -22.161 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -6.518 -11.255 -23.157 1.00 1.00 H new ATOM 561 N TYR A 36 -5.814 -9.574 -15.587 1.00 1.00 N ATOM 562 CA TYR A 36 -4.655 -9.279 -14.747 1.00 1.00 C ATOM 563 C TYR A 36 -3.918 -8.015 -15.229 1.00 1.00 C ATOM 564 O TYR A 36 -3.423 -7.947 -16.346 1.00 1.00 O ATOM 565 CB TYR A 36 -3.724 -10.500 -14.712 1.00 1.00 C ATOM 566 CG TYR A 36 -2.847 -10.561 -13.475 1.00 1.00 C ATOM 567 CD1 TYR A 36 -1.782 -9.652 -13.310 1.00 1.00 C ATOM 568 CD2 TYR A 36 -3.113 -11.519 -12.477 1.00 1.00 C ATOM 569 CE1 TYR A 36 -0.992 -9.694 -12.147 1.00 1.00 C ATOM 570 CE2 TYR A 36 -2.324 -11.569 -11.313 1.00 1.00 C ATOM 571 CZ TYR A 36 -1.264 -10.649 -11.146 1.00 1.00 C ATOM 572 OH TYR A 36 -0.522 -10.665 -10.007 1.00 1.00 O ATOM 0 H TYR A 36 -5.786 -10.502 -16.009 1.00 1.00 H new ATOM 0 HA TYR A 36 -4.997 -9.072 -13.733 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -4.326 -11.407 -14.765 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.088 -10.487 -15.597 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -1.572 -8.922 -14.078 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.926 -12.218 -12.606 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -0.178 -8.996 -12.021 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.527 -12.307 -10.551 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.839 -11.383 -9.420 1.00 1.00 H new HETATM 582 N NH2 A 37 -3.830 -6.984 -14.407 1.00 1.00 N TER 585 NH2 A 37