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 Set 1.1: A 32 THR OG1 : rot 180:sc= 1 USER MOD Set 1.2: A 36 TYR OH : rot 119:sc= 1.22 USER MOD Single : A 1 TYR N :NH3+ -111:sc= -1.03 (180deg=-3.02!) 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= -0.0504 X(o=-0.05,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.0216 X(o=-0.022,f=-0.37) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00703 X(o=-0.007,f=-0.2) USER MOD Single : A 34 GLN : amide:sc= -0.166 K(o=-0.17,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -23.355 1.217 2.412 1.00 0.00 N ATOM 2 CA TYR A 1 -21.998 1.784 2.451 1.00 0.00 C ATOM 3 C TYR A 1 -21.933 3.167 1.759 1.00 0.00 C ATOM 4 O TYR A 1 -21.090 3.375 0.889 1.00 0.00 O ATOM 5 CB TYR A 1 -21.010 0.747 1.867 1.00 0.00 C ATOM 6 CG TYR A 1 -21.132 0.489 0.365 1.00 0.00 C ATOM 7 CD1 TYR A 1 -22.285 -0.097 -0.201 1.00 0.00 C ATOM 8 CD2 TYR A 1 -20.073 0.886 -0.488 1.00 0.00 C ATOM 9 CE1 TYR A 1 -22.425 -0.198 -1.597 1.00 0.00 C ATOM 10 CE2 TYR A 1 -20.185 0.736 -1.881 1.00 0.00 C ATOM 11 CZ TYR A 1 -21.370 0.225 -2.444 1.00 0.00 C ATOM 12 OH TYR A 1 -21.498 0.106 -3.791 1.00 0.00 O ATOM 0 H1 TYR A 1 -23.755 1.207 3.372 1.00 0.00 H new ATOM 0 H2 TYR A 1 -23.956 1.797 1.793 1.00 0.00 H new ATOM 0 H3 TYR A 1 -23.315 0.245 2.044 1.00 0.00 H new ATOM 0 HA TYR A 1 -21.705 1.981 3.482 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -19.994 1.081 2.078 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -21.151 -0.198 2.392 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -23.067 -0.471 0.444 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -19.173 1.307 -0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -23.334 -0.597 -2.022 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -19.360 1.013 -2.521 1.00 0.00 H new ATOM 0 HH TYR A 1 -20.688 0.442 -4.228 1.00 0.00 H new ATOM 24 N PRO A 2 -22.796 4.146 2.115 1.00 0.00 N ATOM 25 CA PRO A 2 -22.795 5.465 1.492 1.00 0.00 C ATOM 26 C PRO A 2 -21.553 6.264 1.921 1.00 0.00 C ATOM 27 O PRO A 2 -21.472 6.734 3.055 1.00 0.00 O ATOM 28 CB PRO A 2 -24.094 6.149 1.906 1.00 0.00 C ATOM 29 CG PRO A 2 -24.485 5.472 3.222 1.00 0.00 C ATOM 30 CD PRO A 2 -23.727 4.143 3.248 1.00 0.00 C ATOM 0 HA PRO A 2 -22.745 5.394 0.405 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -23.952 7.222 2.039 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.868 6.021 1.149 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.215 6.093 4.076 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.562 5.309 3.273 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -23.187 4.028 4.188 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.420 3.305 3.173 1.00 0.00 H new ATOM 38 N SER A 3 -20.567 6.348 1.025 1.00 0.00 N ATOM 39 CA SER A 3 -19.347 7.131 1.218 1.00 0.00 C ATOM 40 C SER A 3 -18.580 7.273 -0.100 1.00 0.00 C ATOM 41 O SER A 3 -18.311 8.388 -0.544 1.00 0.00 O ATOM 42 CB SER A 3 -18.450 6.489 2.293 1.00 0.00 C ATOM 43 OG SER A 3 -17.980 7.482 3.175 1.00 0.00 O ATOM 0 H SER A 3 -20.596 5.864 0.128 1.00 0.00 H new ATOM 0 HA SER A 3 -19.635 8.125 1.559 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.011 5.735 2.845 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.609 5.980 1.822 1.00 0.00 H new ATOM 0 HG SER A 3 -17.411 7.070 3.858 1.00 0.00 H new ATOM 49 N LYS A 4 -18.264 6.119 -0.721 1.00 0.00 N ATOM 50 CA LYS A 4 -17.435 5.964 -1.928 1.00 0.00 C ATOM 51 C LYS A 4 -16.239 6.951 -1.947 1.00 0.00 C ATOM 52 O LYS A 4 -16.190 7.829 -2.796 1.00 0.00 O ATOM 53 CB LYS A 4 -18.338 6.040 -3.183 1.00 0.00 C ATOM 54 CG LYS A 4 -18.052 4.908 -4.187 1.00 0.00 C ATOM 55 CD LYS A 4 -19.061 3.753 -4.095 1.00 0.00 C ATOM 56 CE LYS A 4 -19.705 3.475 -5.458 1.00 0.00 C ATOM 57 NZ LYS A 4 -18.749 2.838 -6.391 1.00 0.00 N ATOM 0 H LYS A 4 -18.600 5.221 -0.372 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.968 4.979 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -19.383 5.994 -2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -18.191 7.002 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.066 5.315 -5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -17.048 4.521 -4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -18.559 2.855 -3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -19.834 3.998 -3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.572 2.828 -5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -20.067 4.409 -5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.218 2.664 -7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -17.933 3.467 -6.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -18.423 1.935 -5.991 1.00 0.00 H new ATOM 71 N PRO A 5 -15.295 6.829 -0.987 1.00 0.00 N ATOM 72 CA PRO A 5 -14.233 7.789 -0.820 1.00 0.00 C ATOM 73 C PRO A 5 -13.280 7.732 -2.008 1.00 0.00 C ATOM 74 O PRO A 5 -13.080 8.765 -2.637 1.00 0.00 O ATOM 75 CB PRO A 5 -13.552 7.473 0.513 1.00 0.00 C ATOM 76 CG PRO A 5 -13.940 6.040 0.840 1.00 0.00 C ATOM 77 CD PRO A 5 -15.138 5.713 -0.056 1.00 0.00 C ATOM 0 HA PRO A 5 -14.608 8.812 -0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.470 7.578 0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -13.883 8.157 1.294 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.112 5.358 0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.201 5.937 1.893 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.972 4.781 -0.596 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -16.040 5.579 0.541 1.00 0.00 H new ATOM 85 N ASP A 6 -12.746 6.537 -2.320 1.00 0.00 N ATOM 86 CA ASP A 6 -11.792 6.274 -3.398 1.00 0.00 C ATOM 87 C ASP A 6 -10.677 7.332 -3.407 1.00 0.00 C ATOM 88 O ASP A 6 -10.752 8.317 -4.139 1.00 0.00 O ATOM 89 CB ASP A 6 -12.528 6.150 -4.752 1.00 0.00 C ATOM 90 CG ASP A 6 -12.780 4.696 -5.146 1.00 0.00 C ATOM 91 OD1 ASP A 6 -11.884 4.120 -5.801 1.00 0.00 O ATOM 92 OD2 ASP A 6 -13.859 4.173 -4.780 1.00 0.00 O ATOM 0 H ASP A 6 -12.983 5.693 -1.799 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.303 5.316 -3.222 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.480 6.678 -4.695 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -11.939 6.637 -5.529 1.00 0.00 H new ATOM 97 N ASN A 7 -9.637 7.145 -2.579 1.00 0.00 N ATOM 98 CA ASN A 7 -8.514 8.085 -2.489 1.00 0.00 C ATOM 99 C ASN A 7 -7.287 7.532 -3.246 1.00 0.00 C ATOM 100 O ASN A 7 -6.505 6.785 -2.650 1.00 0.00 O ATOM 101 CB ASN A 7 -8.218 8.433 -1.016 1.00 0.00 C ATOM 102 CG ASN A 7 -7.433 9.739 -0.926 1.00 0.00 C ATOM 103 OD1 ASN A 7 -7.975 10.796 -0.633 1.00 0.00 O ATOM 104 ND2 ASN A 7 -6.151 9.710 -1.226 1.00 0.00 N ATOM 0 H ASN A 7 -9.553 6.341 -1.957 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.782 9.022 -2.978 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -9.152 8.524 -0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.650 7.627 -0.552 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.605 10.571 -1.215 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.704 8.826 -1.470 1.00 0.00 H new ATOM 111 N PRO A 8 -7.096 7.872 -4.539 1.00 0.00 N ATOM 112 CA PRO A 8 -5.944 7.433 -5.315 1.00 0.00 C ATOM 113 C PRO A 8 -4.652 8.134 -4.864 1.00 0.00 C ATOM 114 O PRO A 8 -4.655 9.004 -3.994 1.00 0.00 O ATOM 115 CB PRO A 8 -6.302 7.731 -6.776 1.00 0.00 C ATOM 116 CG PRO A 8 -7.321 8.867 -6.725 1.00 0.00 C ATOM 117 CD PRO A 8 -7.916 8.786 -5.326 1.00 0.00 C ATOM 0 HA PRO A 8 -5.739 6.372 -5.174 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.419 8.022 -7.345 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.720 6.851 -7.265 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.847 9.833 -6.899 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.088 8.746 -7.490 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.938 9.773 -4.863 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.946 8.432 -5.370 1.00 0.00 H new ATOM 125 N GLY A 9 -3.537 7.777 -5.499 1.00 0.00 N ATOM 126 CA GLY A 9 -2.220 8.372 -5.250 1.00 0.00 C ATOM 127 C GLY A 9 -1.959 9.654 -6.045 1.00 0.00 C ATOM 128 O GLY A 9 -0.831 9.867 -6.479 1.00 0.00 O ATOM 0 H GLY A 9 -3.521 7.052 -6.216 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.126 8.590 -4.186 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.450 7.641 -5.495 1.00 0.00 H new ATOM 132 N GLU A 10 -2.988 10.490 -6.248 1.00 0.00 N ATOM 133 CA GLU A 10 -2.899 11.746 -7.013 1.00 0.00 C ATOM 134 C GLU A 10 -2.760 12.991 -6.111 1.00 0.00 C ATOM 135 O GLU A 10 -2.498 14.089 -6.597 1.00 0.00 O ATOM 136 CB GLU A 10 -4.109 11.864 -7.959 1.00 0.00 C ATOM 137 CG GLU A 10 -3.796 12.655 -9.246 1.00 0.00 C ATOM 138 CD GLU A 10 -4.171 11.844 -10.495 1.00 0.00 C ATOM 139 OE1 GLU A 10 -3.364 10.967 -10.877 1.00 0.00 O ATOM 140 OE2 GLU A 10 -5.289 12.059 -11.023 1.00 0.00 O ATOM 0 H GLU A 10 -3.922 10.311 -5.880 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.985 11.709 -7.605 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.451 10.865 -8.228 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.929 12.350 -7.431 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.345 13.597 -9.241 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.735 12.905 -9.275 1.00 0.00 H new ATOM 147 N ASP A 11 -2.882 12.803 -4.793 1.00 0.00 N ATOM 148 CA ASP A 11 -2.764 13.821 -3.749 1.00 0.00 C ATOM 149 C ASP A 11 -2.081 13.169 -2.540 1.00 0.00 C ATOM 150 O ASP A 11 -2.744 12.528 -1.732 1.00 0.00 O ATOM 151 CB ASP A 11 -4.159 14.374 -3.380 1.00 0.00 C ATOM 152 CG ASP A 11 -4.542 15.629 -4.178 1.00 0.00 C ATOM 153 OD1 ASP A 11 -3.837 16.655 -4.038 1.00 0.00 O ATOM 154 OD2 ASP A 11 -5.578 15.564 -4.883 1.00 0.00 O ATOM 0 H ASP A 11 -3.077 11.880 -4.405 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.168 14.665 -4.096 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.907 13.600 -3.552 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.180 14.607 -2.316 1.00 0.00 H new ATOM 159 N ALA A 12 -0.747 13.300 -2.452 1.00 0.00 N ATOM 160 CA ALA A 12 0.093 12.740 -1.386 1.00 0.00 C ATOM 161 C ALA A 12 -0.061 11.212 -1.214 1.00 0.00 C ATOM 162 O ALA A 12 -0.854 10.765 -0.381 1.00 0.00 O ATOM 163 CB ALA A 12 -0.137 13.540 -0.094 1.00 0.00 C ATOM 0 H ALA A 12 -0.207 13.817 -3.146 1.00 0.00 H new ATOM 0 HA ALA A 12 1.139 12.851 -1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.483 13.130 0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.129 14.584 -0.260 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.186 13.474 0.193 1.00 0.00 H new ATOM 169 N PRO A 13 0.689 10.377 -1.971 1.00 0.00 N ATOM 170 CA PRO A 13 0.583 8.909 -1.935 1.00 0.00 C ATOM 171 C PRO A 13 1.165 8.298 -0.640 1.00 0.00 C ATOM 172 O PRO A 13 2.180 7.604 -0.647 1.00 0.00 O ATOM 173 CB PRO A 13 1.263 8.424 -3.226 1.00 0.00 C ATOM 174 CG PRO A 13 2.227 9.534 -3.617 1.00 0.00 C ATOM 175 CD PRO A 13 1.697 10.799 -2.939 1.00 0.00 C ATOM 0 HA PRO A 13 -0.454 8.576 -1.904 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.791 7.485 -3.063 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.530 8.245 -4.013 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.240 9.307 -3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.265 9.656 -4.699 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.505 11.338 -2.444 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.265 11.478 -3.674 1.00 0.00 H new ATOM 183 N ALA A 14 0.494 8.568 0.489 1.00 0.00 N ATOM 184 CA ALA A 14 0.890 8.212 1.851 1.00 0.00 C ATOM 185 C ALA A 14 -0.247 8.507 2.864 1.00 0.00 C ATOM 186 O ALA A 14 0.010 8.967 3.973 1.00 0.00 O ATOM 187 CB ALA A 14 2.209 8.928 2.188 1.00 0.00 C ATOM 0 H ALA A 14 -0.393 9.071 0.470 1.00 0.00 H new ATOM 0 HA ALA A 14 1.065 7.138 1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.514 8.670 3.202 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.982 8.616 1.486 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.067 10.006 2.115 1.00 0.00 H new ATOM 193 N GLU A 15 -1.506 8.244 2.496 1.00 0.00 N ATOM 194 CA GLU A 15 -2.672 8.461 3.355 1.00 0.00 C ATOM 195 C GLU A 15 -3.366 7.113 3.624 1.00 0.00 C ATOM 196 O GLU A 15 -2.700 6.104 3.843 1.00 0.00 O ATOM 197 CB GLU A 15 -3.583 9.522 2.704 1.00 0.00 C ATOM 198 CG GLU A 15 -4.469 10.226 3.749 1.00 0.00 C ATOM 199 CD GLU A 15 -3.906 11.598 4.162 1.00 0.00 C ATOM 200 OE1 GLU A 15 -2.887 11.613 4.889 1.00 0.00 O ATOM 201 OE2 GLU A 15 -4.507 12.627 3.773 1.00 0.00 O ATOM 0 H GLU A 15 -1.745 7.869 1.578 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.385 8.854 4.331 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.970 10.261 2.188 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.213 9.049 1.951 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.473 10.354 3.344 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.560 9.592 4.631 1.00 0.00 H new ATOM 208 N ASP A 16 -4.694 7.067 3.574 1.00 0.00 N ATOM 209 CA ASP A 16 -5.501 5.872 3.839 1.00 0.00 C ATOM 210 C ASP A 16 -5.065 4.695 2.953 1.00 0.00 C ATOM 211 O ASP A 16 -4.958 3.563 3.427 1.00 0.00 O ATOM 212 CB ASP A 16 -6.998 6.146 3.613 1.00 0.00 C ATOM 213 CG ASP A 16 -7.590 7.408 4.245 1.00 0.00 C ATOM 214 OD1 ASP A 16 -6.946 7.978 5.148 1.00 0.00 O ATOM 215 OD2 ASP A 16 -8.723 7.745 3.830 1.00 0.00 O ATOM 0 H ASP A 16 -5.259 7.884 3.341 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.341 5.609 4.885 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.172 6.195 2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.557 5.289 3.988 1.00 0.00 H new ATOM 220 N LEU A 17 -4.711 4.987 1.686 1.00 0.00 N ATOM 221 CA LEU A 17 -4.121 4.051 0.723 1.00 0.00 C ATOM 222 C LEU A 17 -2.934 3.256 1.306 1.00 0.00 C ATOM 223 O LEU A 17 -2.744 2.093 0.939 1.00 0.00 O ATOM 224 CB LEU A 17 -3.811 4.789 -0.598 1.00 0.00 C ATOM 225 CG LEU A 17 -2.469 4.465 -1.309 1.00 0.00 C ATOM 226 CD1 LEU A 17 -2.519 4.902 -2.786 1.00 0.00 C ATOM 227 CD2 LEU A 17 -1.264 5.116 -0.588 1.00 0.00 C ATOM 0 H LEU A 17 -4.836 5.921 1.295 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.853 3.277 0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.620 4.579 -1.297 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.834 5.860 -0.397 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.329 3.385 -1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.570 4.667 -3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.325 4.373 -3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.698 5.976 -2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.345 4.865 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.390 6.199 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.207 4.743 0.435 1.00 0.00 H new ATOM 239 N ALA A 18 -2.173 3.840 2.243 1.00 0.00 N ATOM 240 CA ALA A 18 -1.061 3.175 2.912 1.00 0.00 C ATOM 241 C ALA A 18 -1.555 1.970 3.723 1.00 0.00 C ATOM 242 O ALA A 18 -0.960 0.893 3.667 1.00 0.00 O ATOM 243 CB ALA A 18 -0.336 4.188 3.810 1.00 0.00 C ATOM 0 H ALA A 18 -2.320 4.799 2.557 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.362 2.798 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.497 3.697 4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.041 5.009 3.201 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.031 4.577 4.554 1.00 0.00 H new ATOM 249 N GLN A 19 -2.674 2.142 4.439 1.00 0.00 N ATOM 250 CA GLN A 19 -3.346 1.060 5.152 1.00 0.00 C ATOM 251 C GLN A 19 -4.171 0.191 4.205 1.00 0.00 C ATOM 252 O GLN A 19 -4.310 -1.000 4.456 1.00 0.00 O ATOM 253 CB GLN A 19 -4.238 1.618 6.276 1.00 0.00 C ATOM 254 CG GLN A 19 -3.938 0.953 7.636 1.00 0.00 C ATOM 255 CD GLN A 19 -3.293 1.887 8.659 1.00 0.00 C ATOM 256 OE1 GLN A 19 -2.589 2.834 8.343 1.00 0.00 O ATOM 257 NE2 GLN A 19 -3.495 1.638 9.939 1.00 0.00 N ATOM 0 H GLN A 19 -3.138 3.045 4.537 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.573 0.433 5.596 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.087 2.694 6.358 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.286 1.461 6.019 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.868 0.564 8.051 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.280 0.100 7.474 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.080 0.851 10.219 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.066 2.232 10.648 1.00 0.00 H new ATOM 266 N TYR A 20 -4.687 0.735 3.098 1.00 0.00 N ATOM 267 CA TYR A 20 -5.468 -0.024 2.115 1.00 0.00 C ATOM 268 C TYR A 20 -4.613 -1.124 1.497 1.00 0.00 C ATOM 269 O TYR A 20 -5.001 -2.289 1.515 1.00 0.00 O ATOM 270 CB TYR A 20 -5.994 0.923 1.032 1.00 0.00 C ATOM 271 CG TYR A 20 -7.011 1.970 1.463 1.00 0.00 C ATOM 272 CD1 TYR A 20 -7.503 2.037 2.785 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.482 2.888 0.499 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.461 2.999 3.144 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.443 3.852 0.853 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.947 3.898 2.172 1.00 0.00 C ATOM 277 OH TYR A 20 -9.879 4.828 2.502 1.00 0.00 O ATOM 0 H TYR A 20 -4.574 1.720 2.857 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.316 -0.492 2.615 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.142 1.440 0.591 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.443 0.319 0.243 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.139 1.342 3.527 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.104 2.850 -0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.824 3.050 4.160 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.796 4.558 0.116 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.100 5.364 1.712 1.00 0.00 H new ATOM 287 N ALA A 21 -3.415 -0.764 1.025 1.00 0.00 N ATOM 288 CA ALA A 21 -2.438 -1.730 0.533 1.00 0.00 C ATOM 289 C ALA A 21 -2.113 -2.802 1.592 1.00 0.00 C ATOM 290 O ALA A 21 -1.924 -3.952 1.217 1.00 0.00 O ATOM 291 CB ALA A 21 -1.189 -0.993 0.055 1.00 0.00 C ATOM 0 H ALA A 21 -3.099 0.205 0.975 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.866 -2.265 -0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.459 -1.714 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.457 -0.306 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.758 -0.431 0.884 1.00 0.00 H new ATOM 297 N ALA A 22 -2.106 -2.447 2.887 1.00 0.00 N ATOM 298 CA ALA A 22 -1.870 -3.354 4.005 1.00 0.00 C ATOM 299 C ALA A 22 -3.078 -4.277 4.268 1.00 0.00 C ATOM 300 O ALA A 22 -2.868 -5.474 4.351 1.00 0.00 O ATOM 301 CB ALA A 22 -1.504 -2.560 5.265 1.00 0.00 C ATOM 0 H ALA A 22 -2.271 -1.486 3.187 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.031 -3.997 3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.331 -3.249 6.092 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.600 -1.980 5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.321 -1.886 5.520 1.00 0.00 H new ATOM 307 N ASP A 23 -4.294 -3.737 4.341 1.00 0.00 N ATOM 308 CA ASP A 23 -5.537 -4.520 4.429 1.00 0.00 C ATOM 309 C ASP A 23 -5.600 -5.553 3.306 1.00 0.00 C ATOM 310 O ASP A 23 -5.809 -6.731 3.574 1.00 0.00 O ATOM 311 CB ASP A 23 -6.773 -3.605 4.353 1.00 0.00 C ATOM 312 CG ASP A 23 -7.384 -3.310 5.721 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.946 -4.264 6.311 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.339 -2.134 6.137 1.00 0.00 O ATOM 0 H ASP A 23 -4.451 -2.729 4.341 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.538 -5.032 5.391 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.494 -2.666 3.876 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.526 -4.073 3.719 1.00 0.00 H new ATOM 319 N LEU A 24 -5.348 -5.125 2.055 1.00 0.00 N ATOM 320 CA LEU A 24 -5.290 -6.044 0.915 1.00 0.00 C ATOM 321 C LEU A 24 -4.163 -7.068 1.094 1.00 0.00 C ATOM 322 O LEU A 24 -4.424 -8.265 0.984 1.00 0.00 O ATOM 323 CB LEU A 24 -5.160 -5.247 -0.395 1.00 0.00 C ATOM 324 CG LEU A 24 -6.523 -4.665 -0.846 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.433 -3.212 -1.321 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.138 -5.500 -1.978 1.00 0.00 C ATOM 0 H LEU A 24 -5.182 -4.148 1.813 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.219 -6.612 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.445 -4.436 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.763 -5.894 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.154 -4.699 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.422 -2.866 -1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.061 -2.586 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.752 -3.148 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.094 -5.066 -2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.463 -5.506 -2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.295 -6.522 -1.633 1.00 0.00 H new ATOM 338 N ARG A 25 -2.937 -6.628 1.434 1.00 0.00 N ATOM 339 CA ARG A 25 -1.807 -7.518 1.751 1.00 0.00 C ATOM 340 C ARG A 25 -2.099 -8.506 2.874 1.00 0.00 C ATOM 341 O ARG A 25 -1.554 -9.602 2.851 1.00 0.00 O ATOM 342 CB ARG A 25 -0.557 -6.680 2.094 1.00 0.00 C ATOM 343 CG ARG A 25 0.456 -6.638 0.939 1.00 0.00 C ATOM 344 CD ARG A 25 1.670 -7.507 1.290 1.00 0.00 C ATOM 345 NE ARG A 25 2.342 -8.055 0.100 1.00 0.00 N ATOM 346 CZ ARG A 25 3.129 -9.125 0.080 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.446 -9.767 1.183 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.613 -9.573 -1.050 1.00 0.00 N ATOM 0 H ARG A 25 -2.702 -5.637 1.497 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.628 -8.117 0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.862 -5.664 2.343 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.077 -7.095 2.980 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.008 -6.998 0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.772 -5.611 0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.382 -6.914 1.863 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.350 -8.328 1.932 1.00 0.00 H new ATOM 0 HE ARG A 25 2.190 -7.571 -0.785 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.086 -9.446 2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.052 -10.586 1.140 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.387 -9.100 -1.925 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.217 -10.395 -1.056 1.00 0.00 H new ATOM 362 N HIS A 26 -2.956 -8.149 3.830 1.00 0.00 N ATOM 363 CA HIS A 26 -3.373 -8.998 4.926 1.00 0.00 C ATOM 364 C HIS A 26 -4.446 -9.991 4.466 1.00 0.00 C ATOM 365 O HIS A 26 -4.261 -11.194 4.629 1.00 0.00 O ATOM 366 CB HIS A 26 -3.878 -8.130 6.084 1.00 0.00 C ATOM 367 CG HIS A 26 -4.118 -8.933 7.332 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.200 -9.192 8.323 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.282 -9.569 7.674 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.799 -9.955 9.251 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.061 -10.207 8.896 1.00 0.00 N ATOM 0 H HIS A 26 -3.390 -7.226 3.856 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.519 -9.579 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.150 -7.346 6.293 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.803 -7.635 5.789 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.200 -9.576 7.105 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.328 -10.313 10.154 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.738 -10.762 9.420 1.00 0.00 H new ATOM 378 N TYR A 27 -5.530 -9.495 3.856 1.00 0.00 N ATOM 379 CA TYR A 27 -6.600 -10.310 3.277 1.00 0.00 C ATOM 380 C TYR A 27 -6.019 -11.361 2.333 1.00 0.00 C ATOM 381 O TYR A 27 -6.291 -12.539 2.505 1.00 0.00 O ATOM 382 CB TYR A 27 -7.631 -9.416 2.560 1.00 0.00 C ATOM 383 CG TYR A 27 -9.077 -9.673 2.954 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.465 -9.577 4.308 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.047 -9.944 1.967 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.807 -9.758 4.674 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.396 -10.134 2.330 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.773 -10.035 3.685 1.00 0.00 C ATOM 389 OH TYR A 27 -13.071 -10.234 4.054 1.00 0.00 O ATOM 0 H TYR A 27 -5.689 -8.493 3.750 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.117 -10.834 4.081 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.392 -8.373 2.766 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.531 -9.560 1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.725 -9.363 5.065 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.755 -10.006 0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.100 -9.685 5.711 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.136 -10.354 1.575 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.614 -10.413 3.258 1.00 0.00 H new ATOM 399 N ILE A 28 -5.149 -10.972 1.393 1.00 0.00 N ATOM 400 CA ILE A 28 -4.489 -11.913 0.481 1.00 0.00 C ATOM 401 C ILE A 28 -3.740 -13.008 1.247 1.00 0.00 C ATOM 402 O ILE A 28 -3.883 -14.177 0.923 1.00 0.00 O ATOM 403 CB ILE A 28 -3.612 -11.158 -0.542 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.032 -11.535 -1.976 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.095 -11.295 -0.329 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.538 -10.502 -3.009 1.00 0.00 C ATOM 0 H ILE A 28 -4.884 -9.999 1.244 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.252 -12.435 -0.096 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.800 -10.097 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.632 -12.518 -2.225 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.118 -11.610 -2.028 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.567 -10.730 -1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.829 -10.907 0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.812 -12.346 -0.393 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.855 -10.805 -4.007 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.959 -9.524 -2.776 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.450 -10.446 -2.976 1.00 0.00 H new ATOM 417 N ASN A 29 -2.976 -12.640 2.282 1.00 0.00 N ATOM 418 CA ASN A 29 -2.231 -13.584 3.118 1.00 0.00 C ATOM 419 C ASN A 29 -3.143 -14.478 3.986 1.00 0.00 C ATOM 420 O ASN A 29 -2.732 -15.563 4.401 1.00 0.00 O ATOM 421 CB ASN A 29 -1.241 -12.816 4.012 1.00 0.00 C ATOM 422 CG ASN A 29 0.178 -13.339 3.900 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.706 -13.587 2.823 1.00 0.00 O ATOM 424 ND2 ASN A 29 0.867 -13.479 5.013 1.00 0.00 N ATOM 0 H ASN A 29 -2.857 -11.667 2.564 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.693 -14.250 2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.257 -11.760 3.741 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.568 -12.884 5.050 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.837 -13.793 4.976 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.431 -13.274 5.912 1.00 0.00 H new ATOM 431 N LEU A 30 -4.361 -14.009 4.269 1.00 0.00 N ATOM 432 CA LEU A 30 -5.425 -14.763 4.921 1.00 0.00 C ATOM 433 C LEU A 30 -6.068 -15.756 3.945 1.00 0.00 C ATOM 434 O LEU A 30 -6.141 -16.941 4.256 1.00 0.00 O ATOM 435 CB LEU A 30 -6.467 -13.788 5.516 1.00 0.00 C ATOM 436 CG LEU A 30 -6.309 -13.583 7.032 1.00 0.00 C ATOM 437 CD1 LEU A 30 -7.287 -12.502 7.513 1.00 0.00 C ATOM 438 CD2 LEU A 30 -6.541 -14.887 7.823 1.00 0.00 C ATOM 0 H LEU A 30 -4.640 -13.055 4.039 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.000 -15.347 5.737 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.381 -12.824 5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.468 -14.166 5.309 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.282 -13.267 7.216 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.172 -12.360 8.588 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.076 -11.565 6.998 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.309 -12.813 7.295 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.419 -14.693 8.889 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.550 -15.252 7.634 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.818 -15.638 7.506 1.00 0.00 H new ATOM 450 N ILE A 31 -6.503 -15.288 2.767 1.00 0.00 N ATOM 451 CA ILE A 31 -7.096 -16.117 1.715 1.00 0.00 C ATOM 452 C ILE A 31 -6.084 -17.129 1.165 1.00 0.00 C ATOM 453 O ILE A 31 -6.429 -18.300 1.042 1.00 0.00 O ATOM 454 CB ILE A 31 -7.730 -15.250 0.593 1.00 0.00 C ATOM 455 CG1 ILE A 31 -9.109 -14.678 1.023 1.00 0.00 C ATOM 456 CG2 ILE A 31 -7.947 -16.074 -0.693 1.00 0.00 C ATOM 457 CD1 ILE A 31 -9.043 -13.282 1.641 1.00 0.00 C ATOM 0 H ILE A 31 -6.450 -14.301 2.516 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.907 -16.690 2.163 1.00 0.00 H new ATOM 0 HB ILE A 31 -7.031 -14.434 0.407 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -9.764 -14.647 0.153 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -9.565 -15.360 1.741 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.392 -15.440 -1.460 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.989 -16.455 -1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.614 -16.910 -0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -10.047 -12.957 1.913 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -8.416 -13.308 2.532 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.619 -12.584 0.919 1.00 0.00 H new ATOM 468 N THR A 32 -4.848 -16.727 0.837 1.00 0.00 N ATOM 469 CA THR A 32 -3.826 -17.632 0.286 1.00 0.00 C ATOM 470 C THR A 32 -3.625 -18.849 1.195 1.00 0.00 C ATOM 471 O THR A 32 -3.587 -19.978 0.720 1.00 0.00 O ATOM 472 CB THR A 32 -2.491 -16.906 0.015 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.759 -17.646 -0.925 1.00 0.00 O ATOM 474 CG2 THR A 32 -1.567 -16.746 1.226 1.00 0.00 C ATOM 0 H THR A 32 -4.527 -15.765 0.946 1.00 0.00 H new ATOM 0 HA THR A 32 -4.193 -17.986 -0.677 1.00 0.00 H new ATOM 0 HB THR A 32 -2.782 -15.909 -0.315 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.909 -17.194 -1.107 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.659 -16.224 0.924 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.077 -16.171 1.999 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.307 -17.729 1.617 1.00 0.00 H new ATOM 482 N ARG A 33 -3.580 -18.613 2.513 1.00 0.00 N ATOM 483 CA ARG A 33 -3.413 -19.644 3.541 1.00 0.00 C ATOM 484 C ARG A 33 -4.750 -20.244 4.012 1.00 0.00 C ATOM 485 O ARG A 33 -4.851 -20.706 5.149 1.00 0.00 O ATOM 486 CB ARG A 33 -2.563 -19.073 4.690 1.00 0.00 C ATOM 487 CG ARG A 33 -1.641 -20.168 5.251 1.00 0.00 C ATOM 488 CD ARG A 33 -1.164 -19.897 6.684 1.00 0.00 C ATOM 489 NE ARG A 33 0.029 -19.038 6.728 1.00 0.00 N ATOM 490 CZ ARG A 33 0.090 -17.708 6.683 1.00 0.00 C ATOM 491 NH1 ARG A 33 -0.989 -16.969 6.581 1.00 0.00 N ATOM 492 NH2 ARG A 33 1.250 -17.095 6.732 1.00 0.00 N ATOM 0 H ARG A 33 -3.661 -17.674 2.902 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.881 -20.491 3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.968 -18.233 4.332 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.211 -18.691 5.479 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.168 -21.122 5.227 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.772 -20.267 4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.968 -19.425 7.248 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.944 -20.845 7.175 1.00 0.00 H new ATOM 0 HE ARG A 33 0.924 -19.522 6.802 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.907 -17.411 6.534 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.910 -15.953 6.549 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.111 -17.637 6.805 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.290 -16.076 6.697 1.00 0.00 H new ATOM 506 N GLN A 34 -5.768 -20.228 3.144 1.00 0.00 N ATOM 507 CA GLN A 34 -7.125 -20.709 3.409 1.00 0.00 C ATOM 508 C GLN A 34 -7.808 -21.345 2.187 1.00 0.00 C ATOM 509 O GLN A 34 -8.511 -22.338 2.322 1.00 0.00 O ATOM 510 CB GLN A 34 -7.971 -19.531 3.924 1.00 0.00 C ATOM 511 CG GLN A 34 -9.473 -19.821 4.071 1.00 0.00 C ATOM 512 CD GLN A 34 -9.809 -20.840 5.164 1.00 0.00 C ATOM 513 OE1 GLN A 34 -9.114 -21.809 5.425 1.00 0.00 O ATOM 514 NE2 GLN A 34 -10.902 -20.641 5.866 1.00 0.00 N ATOM 0 H GLN A 34 -5.662 -19.863 2.197 1.00 0.00 H new ATOM 0 HA GLN A 34 -7.047 -21.500 4.155 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.581 -19.220 4.893 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.844 -18.689 3.244 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.993 -18.888 4.287 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.857 -20.186 3.118 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.498 -19.838 5.665 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.154 -21.290 6.612 1.00 0.00 H new ATOM 523 N ARG A 35 -7.649 -20.745 1.002 1.00 0.00 N ATOM 524 CA ARG A 35 -8.115 -21.263 -0.287 1.00 0.00 C ATOM 525 C ARG A 35 -7.282 -22.503 -0.680 1.00 0.00 C ATOM 526 O ARG A 35 -6.794 -23.210 0.192 1.00 0.00 O ATOM 527 CB ARG A 35 -8.088 -20.117 -1.325 1.00 0.00 C ATOM 528 CG ARG A 35 -9.292 -20.187 -2.284 1.00 0.00 C ATOM 529 CD ARG A 35 -9.056 -19.389 -3.576 1.00 0.00 C ATOM 530 NE ARG A 35 -10.308 -18.893 -4.165 1.00 0.00 N ATOM 531 CZ ARG A 35 -10.519 -18.573 -5.438 1.00 0.00 C ATOM 532 NH1 ARG A 35 -9.578 -18.662 -6.345 1.00 0.00 N ATOM 533 NH2 ARG A 35 -11.707 -18.165 -5.822 1.00 0.00 N ATOM 0 H ARG A 35 -7.172 -19.848 0.912 1.00 0.00 H new ATOM 0 HA ARG A 35 -9.148 -21.607 -0.233 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.090 -19.158 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.163 -20.168 -1.899 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.494 -21.228 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.178 -19.803 -1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.398 -18.546 -3.364 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.542 -20.020 -4.301 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.099 -18.783 -3.530 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.647 -18.986 -6.084 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.777 -18.408 -7.313 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.466 -18.094 -5.144 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.871 -17.919 -6.798 1.00 0.00 H new ATOM 547 N TYR A 36 -7.150 -22.779 -1.983 1.00 0.00 N ATOM 548 CA TYR A 36 -6.322 -23.812 -2.629 1.00 0.00 C ATOM 549 C TYR A 36 -5.277 -24.521 -1.726 1.00 0.00 C ATOM 550 O TYR A 36 -4.086 -24.228 -1.717 1.00 0.00 O ATOM 551 CB TYR A 36 -5.722 -23.226 -3.922 1.00 0.00 C ATOM 552 CG TYR A 36 -4.912 -21.932 -3.775 1.00 0.00 C ATOM 553 CD1 TYR A 36 -5.561 -20.689 -3.861 1.00 0.00 C ATOM 554 CD2 TYR A 36 -3.526 -21.974 -3.563 1.00 0.00 C ATOM 555 CE1 TYR A 36 -4.849 -19.487 -3.671 1.00 0.00 C ATOM 556 CE2 TYR A 36 -2.795 -20.779 -3.400 1.00 0.00 C ATOM 557 CZ TYR A 36 -3.457 -19.530 -3.448 1.00 0.00 C ATOM 558 OH TYR A 36 -2.758 -18.371 -3.327 1.00 0.00 O ATOM 0 H TYR A 36 -7.665 -22.238 -2.677 1.00 0.00 H new ATOM 0 HA TYR A 36 -6.987 -24.642 -2.870 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.079 -23.982 -4.373 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.536 -23.041 -4.623 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.619 -20.654 -4.075 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.017 -22.925 -3.524 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.366 -18.539 -3.696 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.728 -20.818 -3.238 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.336 -18.335 -2.444 1.00 0.00 H new HETATM 568 N NH2 A 37 -5.688 -25.502 -0.937 1.00 0.00 N TER 571 NH2 A 37