USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 275 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 TYR N :NH3+ -146:sc= -0.311 (180deg=-2.01!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.0397 K(o=0.04,f=-1.6!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=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) USER MOD Single : A 32 THR OG1 : rot 25:sc= 1.13 USER MOD Single : A 34 GLN : amide:sc= 0.255 X(o=0.25,f=0) USER MOD Single : A 36 TYR OH : rot -106:sc= 0.482 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -11.668 26.019 -4.757 1.00 0.00 N ATOM 2 CA TYR A 1 -12.799 26.206 -5.696 1.00 0.00 C ATOM 3 C TYR A 1 -12.779 25.189 -6.834 1.00 0.00 C ATOM 4 O TYR A 1 -13.760 24.469 -6.947 1.00 0.00 O ATOM 5 CB TYR A 1 -12.883 27.641 -6.241 1.00 0.00 C ATOM 6 CG TYR A 1 -14.173 28.348 -5.892 1.00 0.00 C ATOM 7 CD1 TYR A 1 -14.286 29.006 -4.654 1.00 0.00 C ATOM 8 CD2 TYR A 1 -15.221 28.391 -6.818 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.436 29.736 -4.349 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.381 29.128 -6.524 1.00 0.00 C ATOM 11 CZ TYR A 1 -16.482 29.812 -5.291 1.00 0.00 C ATOM 12 OH TYR A 1 -17.558 30.602 -5.027 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.974 26.260 -3.793 1.00 0.00 H new ATOM 0 H2 TYR A 1 -11.355 25.027 -4.783 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.880 26.638 -5.035 1.00 0.00 H new ATOM 0 HA TYR A 1 -13.702 26.030 -5.112 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -12.045 28.218 -5.850 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -12.775 27.616 -7.325 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -13.480 28.946 -3.937 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -15.139 27.860 -7.755 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.524 30.239 -3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -17.191 29.172 -7.237 1.00 0.00 H new ATOM 0 HH TYR A 1 -18.193 30.550 -5.772 1.00 0.00 H new ATOM 24 N PRO A 2 -11.722 25.113 -7.671 1.00 0.00 N ATOM 25 CA PRO A 2 -11.688 24.205 -8.813 1.00 0.00 C ATOM 26 C PRO A 2 -11.469 22.743 -8.406 1.00 0.00 C ATOM 27 O PRO A 2 -12.118 21.877 -8.953 1.00 0.00 O ATOM 28 CB PRO A 2 -10.568 24.708 -9.724 1.00 0.00 C ATOM 29 CG PRO A 2 -9.667 25.559 -8.835 1.00 0.00 C ATOM 30 CD PRO A 2 -10.486 25.894 -7.595 1.00 0.00 C ATOM 0 HA PRO A 2 -12.651 24.208 -9.324 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.015 23.877 -10.161 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.969 25.294 -10.551 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.760 25.017 -8.568 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.355 26.466 -9.352 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.931 25.649 -6.689 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.706 26.961 -7.556 1.00 0.00 H new ATOM 38 N SER A 3 -10.558 22.495 -7.450 1.00 0.00 N ATOM 39 CA SER A 3 -10.201 21.173 -6.910 1.00 0.00 C ATOM 40 C SER A 3 -9.814 20.158 -7.993 1.00 0.00 C ATOM 41 O SER A 3 -10.637 19.378 -8.467 1.00 0.00 O ATOM 42 CB SER A 3 -11.321 20.624 -6.019 1.00 0.00 C ATOM 43 OG SER A 3 -11.415 21.367 -4.816 1.00 0.00 O ATOM 0 H SER A 3 -10.025 23.247 -7.012 1.00 0.00 H new ATOM 0 HA SER A 3 -9.309 21.324 -6.302 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.270 20.666 -6.553 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.130 19.576 -5.790 1.00 0.00 H new ATOM 0 HG SER A 3 -12.136 21.002 -4.262 1.00 0.00 H new ATOM 49 N LYS A 4 -8.526 20.142 -8.350 1.00 0.00 N ATOM 50 CA LYS A 4 -7.958 19.298 -9.404 1.00 0.00 C ATOM 51 C LYS A 4 -6.810 18.458 -8.825 1.00 0.00 C ATOM 52 O LYS A 4 -5.660 18.890 -8.875 1.00 0.00 O ATOM 53 CB LYS A 4 -7.548 20.173 -10.598 1.00 0.00 C ATOM 54 CG LYS A 4 -8.785 20.721 -11.333 1.00 0.00 C ATOM 55 CD LYS A 4 -8.416 21.922 -12.206 1.00 0.00 C ATOM 56 CE LYS A 4 -9.387 22.034 -13.382 1.00 0.00 C ATOM 57 NZ LYS A 4 -9.050 23.194 -14.237 1.00 0.00 N ATOM 0 H LYS A 4 -7.829 20.735 -7.899 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.697 18.591 -9.781 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.931 21.001 -10.251 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.939 19.589 -11.289 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.222 19.937 -11.952 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.544 21.014 -10.607 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.445 22.836 -11.612 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.396 21.814 -12.575 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.354 21.119 -13.974 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.406 22.136 -13.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.723 23.249 -15.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.104 24.067 -13.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.086 23.082 -14.610 1.00 0.00 H new ATOM 71 N PRO A 5 -7.118 17.308 -8.197 1.00 0.00 N ATOM 72 CA PRO A 5 -6.126 16.405 -7.643 1.00 0.00 C ATOM 73 C PRO A 5 -5.383 15.686 -8.777 1.00 0.00 C ATOM 74 O PRO A 5 -5.923 14.756 -9.370 1.00 0.00 O ATOM 75 CB PRO A 5 -6.890 15.452 -6.713 1.00 0.00 C ATOM 76 CG PRO A 5 -8.341 15.497 -7.181 1.00 0.00 C ATOM 77 CD PRO A 5 -8.466 16.762 -8.028 1.00 0.00 C ATOM 0 HA PRO A 5 -5.354 16.922 -7.073 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.490 14.440 -6.774 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.804 15.766 -5.673 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.592 14.610 -7.763 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.025 15.525 -6.333 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.912 16.534 -8.996 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.116 17.488 -7.540 1.00 0.00 H new ATOM 85 N ASP A 6 -4.167 16.143 -9.097 1.00 0.00 N ATOM 86 CA ASP A 6 -3.319 15.569 -10.150 1.00 0.00 C ATOM 87 C ASP A 6 -3.094 14.069 -9.930 1.00 0.00 C ATOM 88 O ASP A 6 -3.466 13.254 -10.770 1.00 0.00 O ATOM 89 CB ASP A 6 -1.954 16.275 -10.205 1.00 0.00 C ATOM 90 CG ASP A 6 -1.989 17.748 -10.627 1.00 0.00 C ATOM 91 OD1 ASP A 6 -2.982 18.165 -11.256 1.00 0.00 O ATOM 92 OD2 ASP A 6 -0.987 18.435 -10.336 1.00 0.00 O ATOM 0 H ASP A 6 -3.736 16.937 -8.623 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.843 15.717 -11.095 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.490 16.208 -9.221 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.311 15.732 -10.898 1.00 0.00 H new ATOM 97 N ASN A 7 -2.477 13.728 -8.790 1.00 0.00 N ATOM 98 CA ASN A 7 -2.236 12.363 -8.349 1.00 0.00 C ATOM 99 C ASN A 7 -3.188 11.985 -7.194 1.00 0.00 C ATOM 100 O ASN A 7 -3.603 12.858 -6.428 1.00 0.00 O ATOM 101 CB ASN A 7 -0.752 12.235 -7.950 1.00 0.00 C ATOM 102 CG ASN A 7 -0.416 12.925 -6.632 1.00 0.00 C ATOM 103 OD1 ASN A 7 -0.586 14.125 -6.458 1.00 0.00 O ATOM 104 ND2 ASN A 7 0.092 12.179 -5.669 1.00 0.00 N ATOM 0 H ASN A 7 -2.123 14.424 -8.134 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.443 11.662 -9.157 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.494 11.179 -7.874 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -0.133 12.659 -8.741 1.00 0.00 H new ATOM 0 HD21 ASN A 7 0.345 12.602 -4.776 1.00 0.00 H new ATOM 0 HD22 ASN A 7 0.232 11.180 -5.818 1.00 0.00 H new ATOM 111 N PRO A 8 -3.506 10.690 -7.021 1.00 0.00 N ATOM 112 CA PRO A 8 -4.298 10.215 -5.895 1.00 0.00 C ATOM 113 C PRO A 8 -3.455 10.188 -4.612 1.00 0.00 C ATOM 114 O PRO A 8 -2.413 9.526 -4.550 1.00 0.00 O ATOM 115 CB PRO A 8 -4.795 8.826 -6.294 1.00 0.00 C ATOM 116 CG PRO A 8 -3.813 8.337 -7.360 1.00 0.00 C ATOM 117 CD PRO A 8 -3.098 9.589 -7.878 1.00 0.00 C ATOM 0 HA PRO A 8 -5.139 10.873 -5.677 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.812 8.153 -5.437 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.811 8.869 -6.686 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.101 7.627 -6.939 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.336 7.824 -8.167 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.016 9.457 -7.849 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.367 9.786 -8.916 1.00 0.00 H new ATOM 125 N GLY A 9 -3.937 10.905 -3.595 1.00 0.00 N ATOM 126 CA GLY A 9 -3.302 11.047 -2.286 1.00 0.00 C ATOM 127 C GLY A 9 -3.626 12.410 -1.683 1.00 0.00 C ATOM 128 O GLY A 9 -3.351 13.435 -2.300 1.00 0.00 O ATOM 0 H GLY A 9 -4.814 11.422 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.647 10.256 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.222 10.933 -2.384 1.00 0.00 H new ATOM 132 N GLU A 10 -4.212 12.426 -0.479 1.00 0.00 N ATOM 133 CA GLU A 10 -4.537 13.669 0.244 1.00 0.00 C ATOM 134 C GLU A 10 -3.301 14.530 0.557 1.00 0.00 C ATOM 135 O GLU A 10 -3.423 15.741 0.688 1.00 0.00 O ATOM 136 CB GLU A 10 -5.340 13.317 1.524 1.00 0.00 C ATOM 137 CG GLU A 10 -6.708 14.012 1.578 1.00 0.00 C ATOM 138 CD GLU A 10 -7.765 13.136 2.259 1.00 0.00 C ATOM 139 OE1 GLU A 10 -7.826 13.140 3.510 1.00 0.00 O ATOM 140 OE2 GLU A 10 -8.511 12.468 1.505 1.00 0.00 O ATOM 0 H GLU A 10 -4.476 11.579 0.024 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.152 14.289 -0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.484 12.238 1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.759 13.600 2.401 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.616 14.955 2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.033 14.254 0.566 1.00 0.00 H new ATOM 147 N ASP A 11 -2.129 13.899 0.618 1.00 0.00 N ATOM 148 CA ASP A 11 -0.806 14.501 0.810 1.00 0.00 C ATOM 149 C ASP A 11 0.221 13.368 0.724 1.00 0.00 C ATOM 150 O ASP A 11 0.413 12.651 1.695 1.00 0.00 O ATOM 151 CB ASP A 11 -0.718 15.220 2.178 1.00 0.00 C ATOM 152 CG ASP A 11 -0.688 16.750 2.091 1.00 0.00 C ATOM 153 OD1 ASP A 11 -0.131 17.269 1.088 1.00 0.00 O ATOM 154 OD2 ASP A 11 -1.122 17.375 3.093 1.00 0.00 O ATOM 0 H ASP A 11 -2.073 12.884 0.529 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.614 15.254 0.045 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.570 14.920 2.787 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.179 14.880 2.696 1.00 0.00 H new ATOM 159 N ALA A 12 0.847 13.165 -0.445 1.00 0.00 N ATOM 160 CA ALA A 12 1.811 12.081 -0.690 1.00 0.00 C ATOM 161 C ALA A 12 1.212 10.651 -0.485 1.00 0.00 C ATOM 162 O ALA A 12 0.087 10.479 0.001 1.00 0.00 O ATOM 163 CB ALA A 12 3.078 12.378 0.141 1.00 0.00 C ATOM 0 H ALA A 12 0.695 13.759 -1.260 1.00 0.00 H new ATOM 0 HA ALA A 12 2.086 12.062 -1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.812 11.589 -0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.499 13.335 -0.167 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.818 12.420 1.199 1.00 0.00 H new ATOM 169 N PRO A 13 1.897 9.581 -0.935 1.00 0.00 N ATOM 170 CA PRO A 13 1.534 8.219 -0.568 1.00 0.00 C ATOM 171 C PRO A 13 2.036 7.873 0.843 1.00 0.00 C ATOM 172 O PRO A 13 2.958 8.513 1.352 1.00 0.00 O ATOM 173 CB PRO A 13 2.156 7.328 -1.645 1.00 0.00 C ATOM 174 CG PRO A 13 3.305 8.141 -2.234 1.00 0.00 C ATOM 175 CD PRO A 13 3.069 9.589 -1.801 1.00 0.00 C ATOM 0 HA PRO A 13 0.454 8.079 -0.526 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.516 6.391 -1.219 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.425 7.070 -2.411 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.266 7.777 -1.870 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.324 8.058 -3.321 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.938 9.982 -1.273 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.906 10.230 -2.667 1.00 0.00 H new ATOM 183 N ALA A 14 1.449 6.824 1.439 1.00 0.00 N ATOM 184 CA ALA A 14 1.738 6.294 2.783 1.00 0.00 C ATOM 185 C ALA A 14 1.014 7.051 3.916 1.00 0.00 C ATOM 186 O ALA A 14 1.436 7.000 5.071 1.00 0.00 O ATOM 187 CB ALA A 14 3.256 6.134 3.020 1.00 0.00 C ATOM 0 H ALA A 14 0.717 6.291 0.970 1.00 0.00 H new ATOM 0 HA ALA A 14 1.312 5.291 2.816 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.428 5.741 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.669 5.444 2.284 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.744 7.104 2.922 1.00 0.00 H new ATOM 193 N GLU A 15 -0.106 7.711 3.586 1.00 0.00 N ATOM 194 CA GLU A 15 -0.886 8.555 4.505 1.00 0.00 C ATOM 195 C GLU A 15 -2.348 8.100 4.697 1.00 0.00 C ATOM 196 O GLU A 15 -3.071 8.670 5.507 1.00 0.00 O ATOM 197 CB GLU A 15 -0.761 10.027 4.042 1.00 0.00 C ATOM 198 CG GLU A 15 -0.082 10.879 5.126 1.00 0.00 C ATOM 199 CD GLU A 15 0.864 11.953 4.586 1.00 0.00 C ATOM 200 OE1 GLU A 15 1.957 11.558 4.107 1.00 0.00 O ATOM 201 OE2 GLU A 15 0.541 13.147 4.782 1.00 0.00 O ATOM 0 H GLU A 15 -0.505 7.672 2.648 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.465 8.452 5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.184 10.076 3.119 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.750 10.430 3.821 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.853 11.360 5.728 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.477 10.221 5.791 1.00 0.00 H new ATOM 208 N ASP A 16 -2.731 7.042 3.985 1.00 0.00 N ATOM 209 CA ASP A 16 -4.053 6.388 3.998 1.00 0.00 C ATOM 210 C ASP A 16 -3.995 5.120 3.136 1.00 0.00 C ATOM 211 O ASP A 16 -4.415 4.035 3.550 1.00 0.00 O ATOM 212 CB ASP A 16 -5.131 7.349 3.445 1.00 0.00 C ATOM 213 CG ASP A 16 -6.342 7.475 4.372 1.00 0.00 C ATOM 214 OD1 ASP A 16 -6.859 6.414 4.795 1.00 0.00 O ATOM 215 OD2 ASP A 16 -6.794 8.620 4.594 1.00 0.00 O ATOM 0 H ASP A 16 -2.089 6.583 3.339 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.315 6.125 5.023 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.690 8.334 3.294 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.461 6.995 2.469 1.00 0.00 H new ATOM 220 N LEU A 17 -3.402 5.233 1.936 1.00 0.00 N ATOM 221 CA LEU A 17 -3.246 4.115 1.007 1.00 0.00 C ATOM 222 C LEU A 17 -2.487 2.952 1.635 1.00 0.00 C ATOM 223 O LEU A 17 -2.839 1.812 1.359 1.00 0.00 O ATOM 224 CB LEU A 17 -2.550 4.562 -0.295 1.00 0.00 C ATOM 225 CG LEU A 17 -2.216 3.395 -1.259 1.00 0.00 C ATOM 226 CD1 LEU A 17 -3.464 2.625 -1.744 1.00 0.00 C ATOM 227 CD2 LEU A 17 -1.430 3.899 -2.466 1.00 0.00 C ATOM 0 H LEU A 17 -3.017 6.110 1.586 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.250 3.768 0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.191 5.276 -0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.629 5.087 -0.042 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.609 2.697 -0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.158 1.822 -2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.987 2.202 -0.886 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.129 3.307 -2.274 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.206 3.063 -3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.023 4.640 -3.003 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.499 4.354 -2.129 1.00 0.00 H new ATOM 239 N ALA A 18 -1.484 3.221 2.481 1.00 0.00 N ATOM 240 CA ALA A 18 -0.794 2.179 3.231 1.00 0.00 C ATOM 241 C ALA A 18 -1.794 1.258 3.929 1.00 0.00 C ATOM 242 O ALA A 18 -1.646 0.049 3.831 1.00 0.00 O ATOM 243 CB ALA A 18 0.205 2.794 4.232 1.00 0.00 C ATOM 0 H ALA A 18 -1.134 4.162 2.660 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.224 1.572 2.528 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.708 1.997 4.780 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.944 3.385 3.692 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.330 3.435 4.933 1.00 0.00 H new ATOM 249 N GLN A 19 -2.850 1.804 4.547 1.00 0.00 N ATOM 250 CA GLN A 19 -3.901 1.038 5.214 1.00 0.00 C ATOM 251 C GLN A 19 -4.710 0.197 4.225 1.00 0.00 C ATOM 252 O GLN A 19 -4.923 -0.982 4.474 1.00 0.00 O ATOM 253 CB GLN A 19 -4.815 1.994 5.998 1.00 0.00 C ATOM 254 CG GLN A 19 -5.193 1.389 7.354 1.00 0.00 C ATOM 255 CD GLN A 19 -6.075 2.327 8.177 1.00 0.00 C ATOM 256 OE1 GLN A 19 -5.830 3.515 8.302 1.00 0.00 O ATOM 257 NE2 GLN A 19 -7.124 1.820 8.794 1.00 0.00 N ATOM 0 H GLN A 19 -2.997 2.812 4.596 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.429 0.342 5.907 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.309 2.948 6.148 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.717 2.198 5.421 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.716 0.446 7.196 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.286 1.161 7.914 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.342 0.828 8.699 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.718 2.420 9.367 1.00 0.00 H new ATOM 266 N TYR A 20 -5.115 0.779 3.091 1.00 0.00 N ATOM 267 CA TYR A 20 -5.821 0.087 2.016 1.00 0.00 C ATOM 268 C TYR A 20 -4.987 -1.050 1.428 1.00 0.00 C ATOM 269 O TYR A 20 -5.371 -2.214 1.469 1.00 0.00 O ATOM 270 CB TYR A 20 -6.202 1.109 0.937 1.00 0.00 C ATOM 271 CG TYR A 20 -7.005 0.551 -0.226 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.348 0.159 -0.043 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.407 0.421 -1.496 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.085 -0.360 -1.123 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.149 -0.080 -2.584 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.490 -0.478 -2.399 1.00 0.00 C ATOM 277 OH TYR A 20 -9.165 -1.038 -3.438 1.00 0.00 O ATOM 0 H TYR A 20 -4.956 1.767 2.894 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.723 -0.370 2.423 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.776 1.909 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.289 1.558 0.546 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.811 0.258 0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.375 0.707 -1.636 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.109 -0.669 -0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.692 -0.159 -3.559 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.598 -1.033 -4.237 1.00 0.00 H new ATOM 287 N ALA A 21 -3.792 -0.707 0.928 1.00 0.00 N ATOM 288 CA ALA A 21 -2.824 -1.644 0.383 1.00 0.00 C ATOM 289 C ALA A 21 -2.454 -2.724 1.407 1.00 0.00 C ATOM 290 O ALA A 21 -2.292 -3.873 1.009 1.00 0.00 O ATOM 291 CB ALA A 21 -1.586 -0.867 -0.096 1.00 0.00 C ATOM 0 H ALA A 21 -3.471 0.261 0.895 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.266 -2.162 -0.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.855 -1.564 -0.506 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.880 -0.154 -0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.145 -0.332 0.745 1.00 0.00 H new ATOM 297 N ALA A 22 -2.389 -2.379 2.701 1.00 0.00 N ATOM 298 CA ALA A 22 -2.103 -3.281 3.818 1.00 0.00 C ATOM 299 C ALA A 22 -3.279 -4.210 4.100 1.00 0.00 C ATOM 300 O ALA A 22 -3.052 -5.406 4.183 1.00 0.00 O ATOM 301 CB ALA A 22 -1.763 -2.527 5.106 1.00 0.00 C ATOM 0 H ALA A 22 -2.542 -1.418 3.008 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.235 -3.864 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.559 -3.242 5.903 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.883 -1.906 4.942 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.605 -1.896 5.391 1.00 0.00 H new ATOM 307 N ASP A 23 -4.508 -3.699 4.226 1.00 0.00 N ATOM 308 CA ASP A 23 -5.692 -4.530 4.362 1.00 0.00 C ATOM 309 C ASP A 23 -5.774 -5.523 3.205 1.00 0.00 C ATOM 310 O ASP A 23 -5.983 -6.708 3.448 1.00 0.00 O ATOM 311 CB ASP A 23 -6.979 -3.682 4.434 1.00 0.00 C ATOM 312 CG ASP A 23 -7.486 -3.444 5.870 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.263 -4.317 6.752 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.120 -2.387 6.077 1.00 0.00 O ATOM 0 H ASP A 23 -4.702 -2.698 4.236 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.607 -5.079 5.300 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.795 -2.718 3.959 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.762 -4.177 3.859 1.00 0.00 H new ATOM 319 N LEU A 24 -5.517 -5.065 1.969 1.00 0.00 N ATOM 320 CA LEU A 24 -5.517 -5.956 0.808 1.00 0.00 C ATOM 321 C LEU A 24 -4.350 -6.960 0.868 1.00 0.00 C ATOM 322 O LEU A 24 -4.568 -8.144 0.599 1.00 0.00 O ATOM 323 CB LEU A 24 -5.548 -5.146 -0.501 1.00 0.00 C ATOM 324 CG LEU A 24 -6.797 -4.252 -0.720 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.101 -4.103 -2.217 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.078 -4.729 -0.024 1.00 0.00 C ATOM 0 H LEU A 24 -5.309 -4.090 1.754 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.428 -6.553 0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.662 -4.512 -0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.473 -5.841 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.523 -3.302 -0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.980 -3.473 -2.349 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.248 -3.645 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.291 -5.085 -2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.890 -4.035 -0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.342 -5.722 -0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.913 -4.770 1.053 1.00 0.00 H new ATOM 338 N ARG A 25 -3.159 -6.535 1.293 1.00 0.00 N ATOM 339 CA ARG A 25 -2.004 -7.402 1.548 1.00 0.00 C ATOM 340 C ARG A 25 -2.254 -8.426 2.649 1.00 0.00 C ATOM 341 O ARG A 25 -1.804 -9.563 2.529 1.00 0.00 O ATOM 342 CB ARG A 25 -0.776 -6.539 1.903 1.00 0.00 C ATOM 343 CG ARG A 25 0.237 -6.447 0.750 1.00 0.00 C ATOM 344 CD ARG A 25 1.460 -7.305 1.087 1.00 0.00 C ATOM 345 NE ARG A 25 2.309 -7.548 -0.091 1.00 0.00 N ATOM 346 CZ ARG A 25 3.534 -8.066 -0.070 1.00 0.00 C ATOM 347 NH1 ARG A 25 4.109 -8.406 1.060 1.00 0.00 N ATOM 348 NH2 ARG A 25 4.183 -8.267 -1.193 1.00 0.00 N ATOM 0 H ARG A 25 -2.964 -5.550 1.475 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.821 -7.965 0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.107 -5.536 2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.284 -6.958 2.781 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.219 -6.790 -0.179 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.536 -5.411 0.594 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.047 -6.810 1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.130 -8.259 1.499 1.00 0.00 H new ATOM 0 HE ARG A 25 1.925 -7.297 -1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.616 -8.275 1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.049 -8.802 1.055 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.748 -8.026 -2.084 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.122 -8.664 -1.175 1.00 0.00 H new ATOM 362 N HIS A 26 -2.969 -8.039 3.704 1.00 0.00 N ATOM 363 CA HIS A 26 -3.323 -8.883 4.827 1.00 0.00 C ATOM 364 C HIS A 26 -4.366 -9.901 4.373 1.00 0.00 C ATOM 365 O HIS A 26 -4.136 -11.092 4.541 1.00 0.00 O ATOM 366 CB HIS A 26 -3.837 -8.043 6.002 1.00 0.00 C ATOM 367 CG HIS A 26 -3.933 -8.842 7.276 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.881 -9.144 8.109 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.050 -9.415 7.807 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.367 -9.890 9.119 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.674 -10.064 8.991 1.00 0.00 N ATOM 0 H HIS A 26 -3.329 -7.089 3.796 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.437 -9.413 5.177 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.172 -7.194 6.157 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.818 -7.638 5.755 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.046 -9.376 7.390 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.771 -10.292 9.925 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.287 -10.571 9.629 1.00 0.00 H new ATOM 378 N TYR A 27 -5.458 -9.450 3.739 1.00 0.00 N ATOM 379 CA TYR A 27 -6.479 -10.305 3.137 1.00 0.00 C ATOM 380 C TYR A 27 -5.862 -11.358 2.228 1.00 0.00 C ATOM 381 O TYR A 27 -6.141 -12.534 2.420 1.00 0.00 O ATOM 382 CB TYR A 27 -7.514 -9.484 2.352 1.00 0.00 C ATOM 383 CG TYR A 27 -8.916 -9.563 2.918 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.173 -9.113 4.226 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.962 -10.072 2.131 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.477 -9.167 4.743 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.269 -10.146 2.647 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.531 -9.682 3.954 1.00 0.00 C ATOM 389 OH TYR A 27 -12.796 -9.715 4.453 1.00 0.00 O ATOM 0 H TYR A 27 -5.656 -8.455 3.631 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.987 -10.809 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.198 -8.441 2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.530 -9.830 1.319 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.367 -8.726 4.832 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.762 -10.408 1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.675 -8.815 5.745 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.067 -10.556 2.046 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.402 -10.097 3.784 1.00 0.00 H new ATOM 399 N ILE A 28 -5.028 -10.966 1.262 1.00 0.00 N ATOM 400 CA ILE A 28 -4.365 -11.912 0.358 1.00 0.00 C ATOM 401 C ILE A 28 -3.618 -12.987 1.158 1.00 0.00 C ATOM 402 O ILE A 28 -3.882 -14.175 0.963 1.00 0.00 O ATOM 403 CB ILE A 28 -3.498 -11.155 -0.683 1.00 0.00 C ATOM 404 CG1 ILE A 28 -3.894 -11.558 -2.117 1.00 0.00 C ATOM 405 CG2 ILE A 28 -1.972 -11.252 -0.495 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.455 -10.518 -3.156 1.00 0.00 C ATOM 0 H ILE A 28 -4.793 -9.989 1.084 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.109 -12.453 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.724 -10.104 -0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.445 -12.521 -2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.975 -11.688 -2.170 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.472 -10.685 -1.280 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.699 -10.844 0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.664 -12.296 -0.550 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.757 -10.847 -4.150 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.925 -9.560 -2.933 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.371 -10.407 -3.124 1.00 0.00 H new ATOM 417 N ASN A 29 -2.776 -12.569 2.110 1.00 0.00 N ATOM 418 CA ASN A 29 -2.023 -13.467 2.986 1.00 0.00 C ATOM 419 C ASN A 29 -2.960 -14.383 3.794 1.00 0.00 C ATOM 420 O ASN A 29 -2.722 -15.590 3.895 1.00 0.00 O ATOM 421 CB ASN A 29 -1.101 -12.656 3.899 1.00 0.00 C ATOM 422 CG ASN A 29 0.351 -12.985 3.620 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.965 -13.804 4.284 1.00 0.00 O ATOM 424 ND2 ASN A 29 0.934 -12.379 2.602 1.00 0.00 N ATOM 0 H ASN A 29 -2.598 -11.582 2.294 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.406 -14.117 2.366 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.274 -11.591 3.746 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.334 -12.870 4.942 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.903 -12.595 2.367 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.416 -11.695 2.051 1.00 0.00 H new ATOM 431 N LEU A 30 -4.056 -13.820 4.308 1.00 0.00 N ATOM 432 CA LEU A 30 -5.066 -14.499 5.102 1.00 0.00 C ATOM 433 C LEU A 30 -5.797 -15.559 4.290 1.00 0.00 C ATOM 434 O LEU A 30 -5.822 -16.714 4.696 1.00 0.00 O ATOM 435 CB LEU A 30 -6.086 -13.491 5.669 1.00 0.00 C ATOM 436 CG LEU A 30 -5.860 -13.117 7.140 1.00 0.00 C ATOM 437 CD1 LEU A 30 -7.015 -12.203 7.572 1.00 0.00 C ATOM 438 CD2 LEU A 30 -5.865 -14.355 8.050 1.00 0.00 C ATOM 0 H LEU A 30 -4.267 -12.831 4.172 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.549 -14.990 5.926 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.053 -12.583 5.067 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.087 -13.908 5.563 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.890 -12.629 7.231 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.883 -11.919 8.616 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.023 -11.308 6.950 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.961 -12.733 7.457 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.702 -14.048 9.083 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.827 -14.862 7.970 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.070 -15.035 7.744 1.00 0.00 H new ATOM 450 N ILE A 31 -6.366 -15.173 3.145 1.00 0.00 N ATOM 451 CA ILE A 31 -7.022 -16.069 2.196 1.00 0.00 C ATOM 452 C ILE A 31 -6.055 -17.203 1.863 1.00 0.00 C ATOM 453 O ILE A 31 -6.429 -18.358 2.006 1.00 0.00 O ATOM 454 CB ILE A 31 -7.473 -15.320 0.932 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.510 -14.219 1.246 1.00 0.00 C ATOM 456 CG2 ILE A 31 -8.089 -16.276 -0.110 1.00 0.00 C ATOM 457 CD1 ILE A 31 -8.514 -13.133 0.164 1.00 0.00 C ATOM 0 H ILE A 31 -6.382 -14.198 2.846 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.927 -16.480 2.644 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.571 -14.862 0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -9.503 -14.663 1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.286 -13.770 2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.395 -15.708 -0.989 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.350 -17.023 -0.400 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.958 -16.773 0.321 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -9.254 -12.373 0.414 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -7.527 -12.673 0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.763 -13.579 -0.799 1.00 0.00 H new ATOM 468 N THR A 32 -4.811 -16.906 1.477 1.00 0.00 N ATOM 469 CA THR A 32 -3.806 -17.953 1.228 1.00 0.00 C ATOM 470 C THR A 32 -3.608 -18.873 2.441 1.00 0.00 C ATOM 471 O THR A 32 -3.555 -20.089 2.288 1.00 0.00 O ATOM 472 CB THR A 32 -2.473 -17.389 0.718 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.892 -16.393 1.532 1.00 0.00 O ATOM 474 CG2 THR A 32 -2.627 -16.786 -0.683 1.00 0.00 C ATOM 0 H THR A 32 -4.473 -15.955 1.330 1.00 0.00 H new ATOM 0 HA THR A 32 -4.210 -18.568 0.424 1.00 0.00 H new ATOM 0 HB THR A 32 -1.812 -18.256 0.724 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.204 -16.502 2.455 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.667 -16.394 -1.018 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.966 -17.556 -1.375 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.358 -15.978 -0.653 1.00 0.00 H new ATOM 482 N ARG A 33 -3.632 -18.332 3.664 1.00 0.00 N ATOM 483 CA ARG A 33 -3.604 -19.081 4.929 1.00 0.00 C ATOM 484 C ARG A 33 -4.904 -19.825 5.276 1.00 0.00 C ATOM 485 O ARG A 33 -4.977 -20.454 6.331 1.00 0.00 O ATOM 486 CB ARG A 33 -3.180 -18.116 6.053 1.00 0.00 C ATOM 487 CG ARG A 33 -1.652 -17.926 6.133 1.00 0.00 C ATOM 488 CD ARG A 33 -1.031 -18.686 7.317 1.00 0.00 C ATOM 489 NE ARG A 33 -0.427 -19.969 6.907 1.00 0.00 N ATOM 490 CZ ARG A 33 0.749 -20.116 6.313 1.00 0.00 C ATOM 491 NH1 ARG A 33 1.489 -19.077 6.009 1.00 0.00 N ATOM 492 NH2 ARG A 33 1.212 -21.303 5.999 1.00 0.00 N ATOM 0 H ARG A 33 -3.673 -17.323 3.807 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.877 -19.885 4.812 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.654 -17.148 5.892 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.545 -18.495 7.008 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.196 -18.269 5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.424 -16.864 6.226 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.270 -18.063 7.786 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.798 -18.872 8.068 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.961 -20.817 7.097 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.162 -18.136 6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.391 -19.210 5.552 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.664 -22.137 6.212 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.120 -21.392 5.542 1.00 0.00 H new ATOM 506 N GLN A 34 -5.909 -19.805 4.397 1.00 0.00 N ATOM 507 CA GLN A 34 -7.231 -20.431 4.579 1.00 0.00 C ATOM 508 C GLN A 34 -7.900 -20.855 3.247 1.00 0.00 C ATOM 509 O GLN A 34 -9.119 -20.783 3.095 1.00 0.00 O ATOM 510 CB GLN A 34 -8.134 -19.508 5.426 1.00 0.00 C ATOM 511 CG GLN A 34 -8.581 -18.228 4.700 1.00 0.00 C ATOM 512 CD GLN A 34 -10.089 -18.043 4.647 1.00 0.00 C ATOM 513 OE1 GLN A 34 -10.711 -17.459 5.520 1.00 0.00 O ATOM 514 NE2 GLN A 34 -10.725 -18.528 3.601 1.00 0.00 N ATOM 0 H GLN A 34 -5.825 -19.332 3.497 1.00 0.00 H new ATOM 0 HA GLN A 34 -7.082 -21.365 5.121 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.018 -20.066 5.734 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.600 -19.230 6.335 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -8.137 -17.366 5.198 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.191 -18.245 3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.207 -19.016 2.870 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.736 -18.415 3.521 1.00 0.00 H new ATOM 523 N ARG A 35 -7.104 -21.295 2.268 1.00 0.00 N ATOM 524 CA ARG A 35 -7.563 -21.771 0.959 1.00 0.00 C ATOM 525 C ARG A 35 -6.933 -23.121 0.652 1.00 0.00 C ATOM 526 O ARG A 35 -6.081 -23.576 1.412 1.00 0.00 O ATOM 527 CB ARG A 35 -7.228 -20.724 -0.120 1.00 0.00 C ATOM 528 CG ARG A 35 -8.471 -20.052 -0.721 1.00 0.00 C ATOM 529 CD ARG A 35 -8.888 -20.734 -2.027 1.00 0.00 C ATOM 530 NE ARG A 35 -9.819 -19.887 -2.787 1.00 0.00 N ATOM 531 CZ ARG A 35 -10.043 -19.941 -4.094 1.00 0.00 C ATOM 532 NH1 ARG A 35 -9.415 -20.808 -4.857 1.00 0.00 N ATOM 533 NH2 ARG A 35 -10.905 -19.123 -4.651 1.00 0.00 N ATOM 0 H ARG A 35 -6.090 -21.331 2.368 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.645 -21.905 0.970 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.584 -19.959 0.314 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.661 -21.203 -0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.293 -20.094 -0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.265 -18.998 -0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.005 -20.943 -2.631 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.358 -21.692 -1.807 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.344 -19.190 -2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.742 -21.455 -4.446 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.601 -20.834 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.405 -18.443 -4.079 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.074 -19.168 -5.656 1.00 0.00 H new ATOM 547 N TYR A 36 -7.388 -23.751 -0.445 1.00 0.00 N ATOM 548 CA TYR A 36 -6.844 -25.004 -0.991 1.00 0.00 C ATOM 549 C TYR A 36 -6.638 -26.124 0.057 1.00 0.00 C ATOM 550 O TYR A 36 -5.808 -27.009 -0.098 1.00 0.00 O ATOM 551 CB TYR A 36 -5.608 -24.694 -1.866 1.00 0.00 C ATOM 552 CG TYR A 36 -4.535 -23.829 -1.219 1.00 0.00 C ATOM 553 CD1 TYR A 36 -3.681 -24.374 -0.243 1.00 0.00 C ATOM 554 CD2 TYR A 36 -4.440 -22.462 -1.553 1.00 0.00 C ATOM 555 CE1 TYR A 36 -2.717 -23.559 0.391 1.00 0.00 C ATOM 556 CE2 TYR A 36 -3.501 -21.642 -0.911 1.00 0.00 C ATOM 557 CZ TYR A 36 -2.617 -22.196 0.037 1.00 0.00 C ATOM 558 OH TYR A 36 -1.624 -21.425 0.554 1.00 0.00 O ATOM 0 H TYR A 36 -8.169 -23.390 -0.992 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.601 -25.446 -1.639 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.154 -25.638 -2.167 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.946 -24.199 -2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.763 -25.418 0.022 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.093 -22.045 -2.306 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.061 -23.976 1.141 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.455 -20.588 -1.142 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.998 -20.817 1.226 1.00 0.00 H new HETATM 568 N NH2 A 37 -7.391 -26.127 1.147 1.00 0.00 N TER 571 NH2 A 37