USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=11 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 Set 1.1: A 4 LYS NZ :NH3+ -172:sc= 0.79 (180deg=0.625) USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 TYR N :NH3+ -109:sc= 0.154 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.179 X(o=-0.18,f=-0.49) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.459 X(o=-0.46,f=-0.62) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00711 USER MOD Single : A 34 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.3) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.491 -2.214 -11.883 1.00 0.00 N ATOM 2 CA TYR A 1 -8.086 -3.420 -11.133 1.00 0.00 C ATOM 3 C TYR A 1 -8.067 -3.097 -9.643 1.00 0.00 C ATOM 4 O TYR A 1 -7.934 -1.919 -9.315 1.00 0.00 O ATOM 5 CB TYR A 1 -6.720 -3.940 -11.609 1.00 0.00 C ATOM 6 CG TYR A 1 -6.847 -4.937 -12.746 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.992 -4.493 -14.077 1.00 0.00 C ATOM 8 CD2 TYR A 1 -6.845 -6.318 -12.466 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.163 -5.426 -15.120 1.00 0.00 C ATOM 10 CE2 TYR A 1 -7.010 -7.251 -13.504 1.00 0.00 C ATOM 11 CZ TYR A 1 -7.189 -6.811 -14.832 1.00 0.00 C ATOM 12 OH TYR A 1 -7.408 -7.736 -15.807 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.448 -2.349 -12.266 1.00 0.00 H new ATOM 0 H2 TYR A 1 -8.485 -1.391 -11.247 1.00 0.00 H new ATOM 0 H3 TYR A 1 -7.825 -2.051 -12.665 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.808 -4.215 -11.317 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.107 -3.099 -11.933 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.201 -4.410 -10.773 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.972 -3.436 -14.298 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -6.716 -6.661 -11.450 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.274 -5.084 -16.138 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -7.000 -8.308 -13.284 1.00 0.00 H new ATOM 0 HH TYR A 1 -7.388 -8.634 -15.416 1.00 0.00 H new ATOM 24 N PRO A 2 -8.200 -4.099 -8.754 1.00 0.00 N ATOM 25 CA PRO A 2 -8.048 -3.896 -7.323 1.00 0.00 C ATOM 26 C PRO A 2 -6.590 -3.559 -7.001 1.00 0.00 C ATOM 27 O PRO A 2 -5.661 -4.209 -7.480 1.00 0.00 O ATOM 28 CB PRO A 2 -8.515 -5.193 -6.657 1.00 0.00 C ATOM 29 CG PRO A 2 -8.412 -6.268 -7.740 1.00 0.00 C ATOM 30 CD PRO A 2 -8.292 -5.518 -9.065 1.00 0.00 C ATOM 0 HA PRO A 2 -8.640 -3.059 -6.953 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.891 -5.440 -5.798 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.538 -5.101 -6.292 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.546 -6.908 -7.574 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.291 -6.913 -7.735 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.411 -5.849 -9.615 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.156 -5.717 -9.699 1.00 0.00 H new ATOM 38 N ALA A 3 -6.405 -2.536 -6.171 1.00 0.00 N ATOM 39 CA ALA A 3 -5.125 -2.124 -5.619 1.00 0.00 C ATOM 40 C ALA A 3 -5.214 -2.150 -4.089 1.00 0.00 C ATOM 41 O ALA A 3 -6.310 -2.206 -3.526 1.00 0.00 O ATOM 42 CB ALA A 3 -4.775 -0.740 -6.185 1.00 0.00 C ATOM 0 H ALA A 3 -7.177 -1.950 -5.854 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.321 -2.804 -5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.816 -0.414 -5.782 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.711 -0.797 -7.272 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.549 -0.026 -5.904 1.00 0.00 H new ATOM 48 N LYS A 4 -4.050 -2.117 -3.426 1.00 0.00 N ATOM 49 CA LYS A 4 -3.921 -2.078 -1.969 1.00 0.00 C ATOM 50 C LYS A 4 -4.861 -1.027 -1.335 1.00 0.00 C ATOM 51 O LYS A 4 -5.139 -0.005 -1.964 1.00 0.00 O ATOM 52 CB LYS A 4 -2.433 -1.881 -1.605 1.00 0.00 C ATOM 53 CG LYS A 4 -1.991 -0.464 -1.222 1.00 0.00 C ATOM 54 CD LYS A 4 -2.149 0.537 -2.378 1.00 0.00 C ATOM 55 CE LYS A 4 -0.832 1.092 -2.922 1.00 0.00 C ATOM 56 NZ LYS A 4 -0.999 2.503 -3.354 1.00 0.00 N ATOM 0 H LYS A 4 -3.149 -2.117 -3.905 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.246 -3.027 -1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.197 -2.546 -0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.831 -2.206 -2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.577 -0.123 -0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.948 -0.486 -0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.687 0.051 -3.192 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.767 1.369 -2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.060 1.030 -2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.495 0.486 -3.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.138 2.821 -3.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.811 2.574 -4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.166 3.104 -2.521 1.00 0.00 H new ATOM 70 N PRO A 5 -5.332 -1.239 -0.094 1.00 0.00 N ATOM 71 CA PRO A 5 -6.211 -0.283 0.569 1.00 0.00 C ATOM 72 C PRO A 5 -5.450 0.995 0.946 1.00 0.00 C ATOM 73 O PRO A 5 -4.273 0.932 1.284 1.00 0.00 O ATOM 74 CB PRO A 5 -6.769 -1.025 1.786 1.00 0.00 C ATOM 75 CG PRO A 5 -5.846 -2.226 2.025 1.00 0.00 C ATOM 76 CD PRO A 5 -4.972 -2.346 0.778 1.00 0.00 C ATOM 0 HA PRO A 5 -7.021 0.056 -0.077 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.793 -0.374 2.660 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.793 -1.353 1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.235 -2.077 2.915 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.424 -3.136 2.184 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.915 -2.303 1.041 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.138 -3.301 0.280 1.00 0.00 H new ATOM 84 N GLU A 6 -6.111 2.157 0.910 1.00 0.00 N ATOM 85 CA GLU A 6 -5.498 3.457 1.223 1.00 0.00 C ATOM 86 C GLU A 6 -6.559 4.361 1.849 1.00 0.00 C ATOM 87 O GLU A 6 -7.528 4.730 1.188 1.00 0.00 O ATOM 88 CB GLU A 6 -4.881 4.160 -0.011 1.00 0.00 C ATOM 89 CG GLU A 6 -4.257 3.193 -1.014 1.00 0.00 C ATOM 90 CD GLU A 6 -3.458 3.855 -2.137 1.00 0.00 C ATOM 91 OE1 GLU A 6 -2.297 4.243 -1.869 1.00 0.00 O ATOM 92 OE2 GLU A 6 -3.880 3.768 -3.311 1.00 0.00 O ATOM 0 H GLU A 6 -7.098 2.224 0.660 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.677 3.270 1.915 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.654 4.742 -0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.120 4.864 0.325 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.601 2.508 -0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.050 2.592 -1.458 1.00 0.00 H new ATOM 99 N ALA A 7 -6.413 4.670 3.139 1.00 0.00 N ATOM 100 CA ALA A 7 -7.335 5.558 3.841 1.00 0.00 C ATOM 101 C ALA A 7 -6.629 6.200 5.052 1.00 0.00 C ATOM 102 O ALA A 7 -6.716 5.672 6.163 1.00 0.00 O ATOM 103 CB ALA A 7 -8.620 4.788 4.206 1.00 0.00 C ATOM 0 H ALA A 7 -5.656 4.313 3.722 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.640 6.382 3.196 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.306 5.453 4.730 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.095 4.420 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.369 3.945 4.850 1.00 0.00 H new ATOM 109 N PRO A 8 -5.878 7.303 4.856 1.00 0.00 N ATOM 110 CA PRO A 8 -5.200 7.977 5.953 1.00 0.00 C ATOM 111 C PRO A 8 -6.217 8.661 6.873 1.00 0.00 C ATOM 112 O PRO A 8 -7.170 9.293 6.413 1.00 0.00 O ATOM 113 CB PRO A 8 -4.227 8.965 5.311 1.00 0.00 C ATOM 114 CG PRO A 8 -4.741 9.180 3.884 1.00 0.00 C ATOM 115 CD PRO A 8 -5.714 8.033 3.607 1.00 0.00 C ATOM 0 HA PRO A 8 -4.654 7.280 6.588 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.200 9.904 5.864 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.212 8.569 5.306 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.239 10.145 3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.919 9.175 3.169 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.672 8.416 3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.327 7.379 2.826 1.00 0.00 H new ATOM 123 N GLY A 9 -5.995 8.526 8.181 1.00 0.00 N ATOM 124 CA GLY A 9 -6.819 9.117 9.235 1.00 0.00 C ATOM 125 C GLY A 9 -6.010 10.088 10.096 1.00 0.00 C ATOM 126 O GLY A 9 -5.201 10.858 9.585 1.00 0.00 O ATOM 0 H GLY A 9 -5.212 7.985 8.547 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.664 9.641 8.788 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.231 8.327 9.863 1.00 0.00 H new ATOM 130 N GLU A 10 -6.215 10.032 11.414 1.00 0.00 N ATOM 131 CA GLU A 10 -5.518 10.865 12.408 1.00 0.00 C ATOM 132 C GLU A 10 -4.405 10.099 13.153 1.00 0.00 C ATOM 133 O GLU A 10 -4.000 10.476 14.252 1.00 0.00 O ATOM 134 CB GLU A 10 -6.558 11.527 13.338 1.00 0.00 C ATOM 135 CG GLU A 10 -6.900 12.936 12.834 1.00 0.00 C ATOM 136 CD GLU A 10 -7.789 13.690 13.830 1.00 0.00 C ATOM 137 OE1 GLU A 10 -9.028 13.552 13.712 1.00 0.00 O ATOM 138 OE2 GLU A 10 -7.218 14.413 14.678 1.00 0.00 O ATOM 0 H GLU A 10 -6.887 9.390 11.835 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.983 11.662 11.892 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.461 10.918 13.377 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.166 11.581 14.354 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.980 13.497 12.669 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.408 12.866 11.872 1.00 0.00 H new ATOM 145 N ASP A 11 -3.890 9.022 12.545 1.00 0.00 N ATOM 146 CA ASP A 11 -2.838 8.178 13.119 1.00 0.00 C ATOM 147 C ASP A 11 -2.025 7.501 12.006 1.00 0.00 C ATOM 148 O ASP A 11 -2.183 6.317 11.720 1.00 0.00 O ATOM 149 CB ASP A 11 -3.448 7.169 14.111 1.00 0.00 C ATOM 150 CG ASP A 11 -2.414 6.784 15.177 1.00 0.00 C ATOM 151 OD1 ASP A 11 -1.524 5.954 14.886 1.00 0.00 O ATOM 152 OD2 ASP A 11 -2.471 7.392 16.272 1.00 0.00 O ATOM 0 H ASP A 11 -4.199 8.709 11.625 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.141 8.798 13.683 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.328 7.602 14.587 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.780 6.278 13.577 1.00 0.00 H new ATOM 157 N ALA A 12 -1.202 8.289 11.309 1.00 0.00 N ATOM 158 CA ALA A 12 -0.316 7.801 10.259 1.00 0.00 C ATOM 159 C ALA A 12 0.696 8.888 9.882 1.00 0.00 C ATOM 160 O ALA A 12 0.342 10.055 9.737 1.00 0.00 O ATOM 161 CB ALA A 12 -1.133 7.328 9.040 1.00 0.00 C ATOM 0 H ALA A 12 -1.134 9.295 11.463 1.00 0.00 H new ATOM 0 HA ALA A 12 0.241 6.940 10.629 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.456 6.967 8.266 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.802 6.522 9.341 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.719 8.160 8.650 1.00 0.00 H new ATOM 167 N SER A 13 1.960 8.493 9.724 1.00 0.00 N ATOM 168 CA SER A 13 3.051 9.355 9.263 1.00 0.00 C ATOM 169 C SER A 13 3.573 8.878 7.905 1.00 0.00 C ATOM 170 O SER A 13 3.077 7.899 7.345 1.00 0.00 O ATOM 171 CB SER A 13 4.163 9.398 10.326 1.00 0.00 C ATOM 172 OG SER A 13 4.326 10.718 10.801 1.00 0.00 O ATOM 0 H SER A 13 2.262 7.538 9.918 1.00 0.00 H new ATOM 0 HA SER A 13 2.680 10.371 9.125 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.913 8.733 11.153 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.099 9.038 9.900 1.00 0.00 H new ATOM 0 HG SER A 13 5.034 10.737 11.478 1.00 0.00 H new ATOM 178 N ALA A 14 4.626 9.530 7.396 1.00 0.00 N ATOM 179 CA ALA A 14 5.336 9.095 6.191 1.00 0.00 C ATOM 180 C ALA A 14 5.845 7.633 6.282 1.00 0.00 C ATOM 181 O ALA A 14 6.061 6.991 5.258 1.00 0.00 O ATOM 182 CB ALA A 14 6.474 10.094 5.899 1.00 0.00 C ATOM 0 H ALA A 14 5.010 10.378 7.812 1.00 0.00 H new ATOM 0 HA ALA A 14 4.635 9.093 5.356 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.011 9.782 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.055 11.088 5.743 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.162 10.119 6.744 1.00 0.00 H new ATOM 188 N GLU A 15 5.993 7.094 7.501 1.00 0.00 N ATOM 189 CA GLU A 15 6.443 5.725 7.769 1.00 0.00 C ATOM 190 C GLU A 15 5.324 4.678 7.669 1.00 0.00 C ATOM 191 O GLU A 15 5.530 3.611 7.087 1.00 0.00 O ATOM 192 CB GLU A 15 7.039 5.656 9.180 1.00 0.00 C ATOM 193 CG GLU A 15 8.075 4.525 9.289 1.00 0.00 C ATOM 194 CD GLU A 15 9.506 5.082 9.374 1.00 0.00 C ATOM 195 OE1 GLU A 15 9.797 5.814 10.350 1.00 0.00 O ATOM 196 OE2 GLU A 15 10.295 4.785 8.449 1.00 0.00 O ATOM 0 H GLU A 15 5.796 7.618 8.354 1.00 0.00 H new ATOM 0 HA GLU A 15 7.181 5.489 7.002 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.508 6.608 9.427 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.243 5.495 9.907 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.865 3.921 10.172 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.990 3.867 8.424 1.00 0.00 H new ATOM 203 N GLU A 16 4.138 4.982 8.223 1.00 0.00 N ATOM 204 CA GLU A 16 2.946 4.132 8.117 1.00 0.00 C ATOM 205 C GLU A 16 2.679 3.770 6.659 1.00 0.00 C ATOM 206 O GLU A 16 2.309 2.637 6.381 1.00 0.00 O ATOM 207 CB GLU A 16 1.717 4.826 8.739 1.00 0.00 C ATOM 208 CG GLU A 16 1.327 4.254 10.120 1.00 0.00 C ATOM 209 CD GLU A 16 0.073 3.361 10.101 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.889 3.696 9.372 1.00 0.00 O ATOM 211 OE2 GLU A 16 0.101 2.335 10.817 1.00 0.00 O ATOM 0 H GLU A 16 3.981 5.834 8.762 1.00 0.00 H new ATOM 0 HA GLU A 16 3.131 3.214 8.674 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.922 5.892 8.840 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.870 4.727 8.060 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.165 3.677 10.512 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.160 5.081 10.810 1.00 0.00 H new ATOM 218 N LEU A 17 2.970 4.687 5.729 1.00 0.00 N ATOM 219 CA LEU A 17 2.903 4.452 4.293 1.00 0.00 C ATOM 220 C LEU A 17 3.805 3.307 3.833 1.00 0.00 C ATOM 221 O LEU A 17 3.317 2.403 3.163 1.00 0.00 O ATOM 222 CB LEU A 17 3.244 5.752 3.546 1.00 0.00 C ATOM 223 CG LEU A 17 2.306 6.014 2.357 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.849 6.156 2.833 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.774 7.270 1.606 1.00 0.00 C ATOM 0 H LEU A 17 3.265 5.634 5.966 1.00 0.00 H new ATOM 0 HA LEU A 17 1.884 4.146 4.057 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.188 6.591 4.240 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.273 5.702 3.189 1.00 0.00 H new ATOM 0 HG LEU A 17 2.342 5.165 1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.202 6.341 1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.538 5.238 3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.774 6.990 3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.110 7.458 0.762 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.754 8.126 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.790 7.119 1.242 1.00 0.00 H new ATOM 237 N SER A 18 5.094 3.315 4.199 1.00 0.00 N ATOM 238 CA SER A 18 6.018 2.215 3.895 1.00 0.00 C ATOM 239 C SER A 18 5.515 0.899 4.492 1.00 0.00 C ATOM 240 O SER A 18 5.477 -0.122 3.802 1.00 0.00 O ATOM 241 CB SER A 18 7.428 2.524 4.411 1.00 0.00 C ATOM 242 OG SER A 18 8.357 1.726 3.708 1.00 0.00 O ATOM 0 H SER A 18 5.525 4.083 4.713 1.00 0.00 H new ATOM 0 HA SER A 18 6.062 2.110 2.811 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.657 3.581 4.272 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.491 2.322 5.480 1.00 0.00 H new ATOM 0 HG SER A 18 9.263 1.918 4.030 1.00 0.00 H new ATOM 248 N ARG A 19 5.034 0.942 5.747 1.00 0.00 N ATOM 249 CA ARG A 19 4.415 -0.208 6.423 1.00 0.00 C ATOM 250 C ARG A 19 3.178 -0.732 5.667 1.00 0.00 C ATOM 251 O ARG A 19 2.895 -1.928 5.714 1.00 0.00 O ATOM 252 CB ARG A 19 4.069 0.187 7.874 1.00 0.00 C ATOM 253 CG ARG A 19 3.776 -1.015 8.786 1.00 0.00 C ATOM 254 CD ARG A 19 4.980 -1.395 9.660 1.00 0.00 C ATOM 255 NE ARG A 19 4.657 -2.519 10.562 1.00 0.00 N ATOM 256 CZ ARG A 19 4.514 -3.797 10.230 1.00 0.00 C ATOM 257 NH1 ARG A 19 4.670 -4.212 8.992 1.00 0.00 N ATOM 258 NH2 ARG A 19 4.192 -4.683 11.147 1.00 0.00 N ATOM 0 H ARG A 19 5.065 1.783 6.323 1.00 0.00 H new ATOM 0 HA ARG A 19 5.129 -1.031 6.435 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.898 0.757 8.294 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.201 0.846 7.865 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.925 -0.783 9.426 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.490 -1.871 8.174 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.822 -1.667 9.024 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.291 -0.532 10.249 1.00 0.00 H new ATOM 0 HE ARG A 19 4.530 -2.289 11.547 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.907 -3.546 8.257 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.554 -5.200 8.767 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.052 -4.389 12.114 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.082 -5.664 10.892 1.00 0.00 H new ATOM 272 N TYR A 20 2.469 0.148 4.954 1.00 0.00 N ATOM 273 CA TYR A 20 1.257 -0.126 4.182 1.00 0.00 C ATOM 274 C TYR A 20 1.550 -0.660 2.775 1.00 0.00 C ATOM 275 O TYR A 20 1.006 -1.679 2.354 1.00 0.00 O ATOM 276 CB TYR A 20 0.439 1.170 4.063 1.00 0.00 C ATOM 277 CG TYR A 20 -1.023 0.967 4.332 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.767 0.158 3.462 1.00 0.00 C ATOM 279 CD2 TYR A 20 -1.630 1.568 5.451 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.129 -0.049 3.710 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.009 1.394 5.675 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.764 0.595 4.793 1.00 0.00 C ATOM 283 OH TYR A 20 -5.101 0.449 4.978 1.00 0.00 O ATOM 0 H TYR A 20 2.744 1.129 4.898 1.00 0.00 H new ATOM 0 HA TYR A 20 0.703 -0.901 4.713 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.833 1.907 4.763 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.565 1.582 3.062 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.293 -0.302 2.607 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.040 2.160 6.135 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.697 -0.706 3.068 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.486 1.871 6.519 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.379 0.957 5.769 1.00 0.00 H new ATOM 293 N TYR A 21 2.422 0.033 2.040 1.00 0.00 N ATOM 294 CA TYR A 21 2.903 -0.344 0.712 1.00 0.00 C ATOM 295 C TYR A 21 3.547 -1.739 0.721 1.00 0.00 C ATOM 296 O TYR A 21 3.389 -2.502 -0.233 1.00 0.00 O ATOM 297 CB TYR A 21 3.889 0.732 0.225 1.00 0.00 C ATOM 298 CG TYR A 21 3.298 1.732 -0.753 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.200 2.541 -0.392 1.00 0.00 C ATOM 300 CD2 TYR A 21 3.863 1.849 -2.037 1.00 0.00 C ATOM 301 CE1 TYR A 21 1.659 3.452 -1.323 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.339 2.766 -2.965 1.00 0.00 C ATOM 303 CZ TYR A 21 2.232 3.565 -2.608 1.00 0.00 C ATOM 304 OH TYR A 21 1.702 4.424 -3.518 1.00 0.00 O ATOM 0 H TYR A 21 2.829 0.909 2.369 1.00 0.00 H new ATOM 0 HA TYR A 21 2.060 -0.401 0.023 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.273 1.273 1.090 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.739 0.240 -0.247 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.774 2.463 0.597 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.705 1.230 -2.311 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.809 4.061 -1.053 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.781 2.858 -3.946 1.00 0.00 H new ATOM 0 HH TYR A 21 2.218 4.378 -4.350 1.00 0.00 H new ATOM 314 N ALA A 22 4.191 -2.109 1.835 1.00 0.00 N ATOM 315 CA ALA A 22 4.722 -3.445 2.090 1.00 0.00 C ATOM 316 C ALA A 22 3.649 -4.496 2.460 1.00 0.00 C ATOM 317 O ALA A 22 3.993 -5.653 2.692 1.00 0.00 O ATOM 318 CB ALA A 22 5.820 -3.314 3.152 1.00 0.00 C ATOM 0 H ALA A 22 4.360 -1.463 2.606 1.00 0.00 H new ATOM 0 HA ALA A 22 5.140 -3.838 1.163 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.239 -4.297 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.607 -2.657 2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.396 -2.894 4.064 1.00 0.00 H new ATOM 324 N SER A 23 2.357 -4.138 2.465 1.00 0.00 N ATOM 325 CA SER A 23 1.242 -5.058 2.725 1.00 0.00 C ATOM 326 C SER A 23 0.651 -5.627 1.429 1.00 0.00 C ATOM 327 O SER A 23 0.253 -6.793 1.382 1.00 0.00 O ATOM 328 CB SER A 23 0.158 -4.334 3.532 1.00 0.00 C ATOM 329 OG SER A 23 -0.520 -5.257 4.357 1.00 0.00 O ATOM 0 H SER A 23 2.052 -3.181 2.285 1.00 0.00 H new ATOM 0 HA SER A 23 1.628 -5.901 3.299 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.608 -3.550 4.141 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.547 -3.849 2.857 1.00 0.00 H new ATOM 0 HG SER A 23 -1.210 -4.790 4.872 1.00 0.00 H new ATOM 335 N LEU A 24 0.661 -4.845 0.336 1.00 0.00 N ATOM 336 CA LEU A 24 0.202 -5.304 -0.980 1.00 0.00 C ATOM 337 C LEU A 24 1.040 -6.486 -1.461 1.00 0.00 C ATOM 338 O LEU A 24 0.489 -7.511 -1.861 1.00 0.00 O ATOM 339 CB LEU A 24 0.146 -4.132 -1.986 1.00 0.00 C ATOM 340 CG LEU A 24 0.996 -4.203 -3.277 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.545 -5.344 -4.203 1.00 0.00 C ATOM 342 CD2 LEU A 24 0.902 -2.880 -4.039 1.00 0.00 C ATOM 0 H LEU A 24 0.988 -3.879 0.343 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.821 -5.672 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.895 -4.006 -2.285 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.436 -3.227 -1.452 1.00 0.00 H new ATOM 0 HG LEU A 24 2.025 -4.395 -2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.169 -5.356 -5.096 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.641 -6.296 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.495 -5.190 -4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.503 -2.939 -4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.137 -2.686 -4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.273 -2.071 -3.410 1.00 0.00 H new ATOM 354 N ARG A 25 2.371 -6.358 -1.361 1.00 0.00 N ATOM 355 CA ARG A 25 3.328 -7.413 -1.708 1.00 0.00 C ATOM 356 C ARG A 25 3.139 -8.673 -0.874 1.00 0.00 C ATOM 357 O ARG A 25 3.653 -9.711 -1.275 1.00 0.00 O ATOM 358 CB ARG A 25 4.767 -6.899 -1.537 1.00 0.00 C ATOM 359 CG ARG A 25 5.280 -6.113 -2.756 1.00 0.00 C ATOM 360 CD ARG A 25 6.410 -6.857 -3.491 1.00 0.00 C ATOM 361 NE ARG A 25 7.387 -5.915 -4.069 1.00 0.00 N ATOM 362 CZ ARG A 25 8.286 -6.167 -5.012 1.00 0.00 C ATOM 363 NH1 ARG A 25 8.379 -7.342 -5.590 1.00 0.00 N ATOM 364 NH2 ARG A 25 9.121 -5.230 -5.395 1.00 0.00 N ATOM 0 H ARG A 25 2.818 -5.503 -1.031 1.00 0.00 H new ATOM 0 HA ARG A 25 3.143 -7.676 -2.749 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.815 -6.260 -0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.429 -7.746 -1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.455 -5.935 -3.446 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.640 -5.137 -2.432 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.916 -7.529 -2.798 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.986 -7.475 -4.282 1.00 0.00 H new ATOM 0 HE ARG A 25 7.370 -4.963 -3.703 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.748 -8.096 -5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.082 -7.501 -6.312 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.080 -4.305 -4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.811 -5.427 -6.120 1.00 0.00 H new ATOM 378 N HIS A 26 2.405 -8.592 0.239 1.00 0.00 N ATOM 379 CA HIS A 26 2.055 -9.722 1.079 1.00 0.00 C ATOM 380 C HIS A 26 0.724 -10.335 0.645 1.00 0.00 C ATOM 381 O HIS A 26 0.687 -11.524 0.357 1.00 0.00 O ATOM 382 CB HIS A 26 2.047 -9.283 2.550 1.00 0.00 C ATOM 383 CG HIS A 26 2.568 -10.361 3.462 1.00 0.00 C ATOM 384 ND1 HIS A 26 3.697 -11.123 3.244 1.00 0.00 N ATOM 385 CD2 HIS A 26 2.026 -10.749 4.654 1.00 0.00 C ATOM 386 CE1 HIS A 26 3.824 -11.961 4.287 1.00 0.00 C ATOM 387 NE2 HIS A 26 2.829 -11.769 5.168 1.00 0.00 N ATOM 0 H HIS A 26 2.031 -7.708 0.584 1.00 0.00 H new ATOM 0 HA HIS A 26 2.804 -10.505 0.967 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.656 -8.386 2.664 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.031 -9.019 2.844 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.138 -10.341 5.115 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.615 -12.687 4.401 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.687 -12.272 6.044 1.00 0.00 H new ATOM 395 N TYR A 27 -0.337 -9.528 0.510 1.00 0.00 N ATOM 396 CA TYR A 27 -1.636 -9.957 -0.022 1.00 0.00 C ATOM 397 C TYR A 27 -1.517 -10.631 -1.399 1.00 0.00 C ATOM 398 O TYR A 27 -2.120 -11.679 -1.626 1.00 0.00 O ATOM 399 CB TYR A 27 -2.580 -8.750 -0.081 1.00 0.00 C ATOM 400 CG TYR A 27 -3.803 -8.947 -0.962 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.688 -10.020 -0.729 1.00 0.00 C ATOM 402 CD2 TYR A 27 -4.024 -8.076 -2.048 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.805 -10.209 -1.564 1.00 0.00 C ATOM 404 CE2 TYR A 27 -5.141 -8.260 -2.884 1.00 0.00 C ATOM 405 CZ TYR A 27 -6.039 -9.317 -2.635 1.00 0.00 C ATOM 406 OH TYR A 27 -7.155 -9.454 -3.396 1.00 0.00 O ATOM 0 H TYR A 27 -0.316 -8.542 0.772 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.044 -10.711 0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.911 -8.514 0.930 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.022 -7.886 -0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.508 -10.698 0.092 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.335 -7.266 -2.239 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.481 -11.033 -1.387 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.310 -7.592 -3.716 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.166 -8.761 -4.089 1.00 0.00 H new ATOM 416 N LEU A 28 -0.711 -10.067 -2.305 1.00 0.00 N ATOM 417 CA LEU A 28 -0.488 -10.663 -3.621 1.00 0.00 C ATOM 418 C LEU A 28 0.268 -12.003 -3.538 1.00 0.00 C ATOM 419 O LEU A 28 -0.071 -12.946 -4.252 1.00 0.00 O ATOM 420 CB LEU A 28 0.244 -9.664 -4.544 1.00 0.00 C ATOM 421 CG LEU A 28 -0.649 -9.029 -5.632 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.231 -8.196 -6.573 1.00 0.00 C ATOM 423 CD2 LEU A 28 -1.422 -10.085 -6.440 1.00 0.00 C ATOM 0 H LEU A 28 -0.203 -9.197 -2.148 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.465 -10.885 -4.050 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.672 -8.869 -3.933 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.076 -10.177 -5.027 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.388 -8.398 -5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.390 -7.743 -7.346 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.732 -7.413 -6.004 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.977 -8.840 -7.039 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.036 -9.590 -7.193 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.717 -10.756 -6.931 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.062 -10.659 -5.770 1.00 0.00 H new ATOM 435 N ASN A 29 1.275 -12.105 -2.659 1.00 0.00 N ATOM 436 CA ASN A 29 1.989 -13.359 -2.390 1.00 0.00 C ATOM 437 C ASN A 29 1.152 -14.370 -1.597 1.00 0.00 C ATOM 438 O ASN A 29 1.459 -15.558 -1.603 1.00 0.00 O ATOM 439 CB ASN A 29 3.285 -13.066 -1.615 1.00 0.00 C ATOM 440 CG ASN A 29 4.511 -13.513 -2.380 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.873 -14.674 -2.417 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.193 -12.599 -3.033 1.00 0.00 N ATOM 0 H ASN A 29 1.618 -11.315 -2.112 1.00 0.00 H new ATOM 0 HA ASN A 29 2.209 -13.805 -3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.353 -11.997 -1.412 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.254 -13.573 -0.650 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.021 -12.865 -3.567 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.895 -11.624 -3.006 1.00 0.00 H new ATOM 449 N LEU A 30 0.091 -13.911 -0.927 1.00 0.00 N ATOM 450 CA LEU A 30 -0.840 -14.748 -0.178 1.00 0.00 C ATOM 451 C LEU A 30 -1.728 -15.612 -1.091 1.00 0.00 C ATOM 452 O LEU A 30 -2.515 -16.418 -0.595 1.00 0.00 O ATOM 453 CB LEU A 30 -1.689 -13.863 0.764 1.00 0.00 C ATOM 454 CG LEU A 30 -1.378 -14.022 2.261 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.386 -13.198 3.072 1.00 0.00 C ATOM 456 CD2 LEU A 30 -1.453 -15.484 2.714 1.00 0.00 C ATOM 0 H LEU A 30 -0.147 -12.920 -0.892 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.255 -15.449 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.543 -12.819 0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.742 -14.091 0.601 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.360 -13.671 2.429 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.172 -13.306 4.135 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.308 -12.148 2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.396 -13.554 2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.226 -15.547 3.778 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.456 -15.870 2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.730 -16.076 2.153 1.00 0.00 H new ATOM 468 N VAL A 31 -1.609 -15.450 -2.415 1.00 0.00 N ATOM 469 CA VAL A 31 -2.378 -16.178 -3.425 1.00 0.00 C ATOM 470 C VAL A 31 -1.415 -16.958 -4.326 1.00 0.00 C ATOM 471 O VAL A 31 -1.016 -18.069 -3.981 1.00 0.00 O ATOM 472 CB VAL A 31 -3.293 -15.199 -4.199 1.00 0.00 C ATOM 473 CG1 VAL A 31 -4.062 -15.888 -5.349 1.00 0.00 C ATOM 474 CG2 VAL A 31 -4.296 -14.475 -3.285 1.00 0.00 C ATOM 0 H VAL A 31 -0.952 -14.785 -2.823 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.039 -16.908 -2.957 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.614 -14.460 -4.625 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.688 -15.155 -5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.352 -16.313 -6.058 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.689 -16.682 -4.943 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.911 -13.802 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.934 -15.208 -2.792 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.754 -13.901 -2.533 1.00 0.00 H new ATOM 484 N THR A 32 -1.075 -16.397 -5.493 1.00 0.00 N ATOM 485 CA THR A 32 -0.188 -16.976 -6.500 1.00 0.00 C ATOM 486 C THR A 32 1.257 -16.893 -5.993 1.00 0.00 C ATOM 487 O THR A 32 1.478 -16.693 -4.802 1.00 0.00 O ATOM 488 CB THR A 32 -0.420 -16.278 -7.861 1.00 0.00 C ATOM 489 OG1 THR A 32 -1.801 -16.042 -8.053 1.00 0.00 O ATOM 490 CG2 THR A 32 0.048 -17.122 -9.057 1.00 0.00 C ATOM 0 H THR A 32 -1.430 -15.482 -5.771 1.00 0.00 H new ATOM 0 HA THR A 32 -0.405 -18.032 -6.664 1.00 0.00 H new ATOM 0 HB THR A 32 0.158 -15.355 -7.823 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.940 -15.598 -8.916 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.142 -16.578 -9.982 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.116 -17.322 -8.966 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.498 -18.065 -9.072 1.00 0.00 H new ATOM 498 N ARG A 33 2.262 -17.125 -6.853 1.00 0.00 N ATOM 499 CA ARG A 33 3.705 -17.132 -6.530 1.00 0.00 C ATOM 500 C ARG A 33 4.134 -18.481 -5.951 1.00 0.00 C ATOM 501 O ARG A 33 5.181 -19.004 -6.333 1.00 0.00 O ATOM 502 CB ARG A 33 4.062 -15.991 -5.548 1.00 0.00 C ATOM 503 CG ARG A 33 5.503 -15.494 -5.653 1.00 0.00 C ATOM 504 CD ARG A 33 5.488 -14.020 -6.073 1.00 0.00 C ATOM 505 NE ARG A 33 6.851 -13.472 -6.131 1.00 0.00 N ATOM 506 CZ ARG A 33 7.702 -13.624 -7.130 1.00 0.00 C ATOM 507 NH1 ARG A 33 7.360 -14.218 -8.253 1.00 0.00 N ATOM 508 NH2 ARG A 33 8.920 -13.168 -6.988 1.00 0.00 N ATOM 0 H ARG A 33 2.087 -17.322 -7.838 1.00 0.00 H new ATOM 0 HA ARG A 33 4.249 -16.968 -7.460 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.388 -15.153 -5.724 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.883 -16.336 -4.530 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.012 -15.609 -4.696 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.055 -16.088 -6.381 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.011 -13.921 -7.048 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.891 -13.443 -5.367 1.00 0.00 H new ATOM 0 HE ARG A 33 7.167 -12.926 -5.329 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.413 -14.578 -8.372 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.042 -14.319 -9.005 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.194 -12.707 -6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.595 -13.273 -7.745 1.00 0.00 H new ATOM 522 N GLN A 34 3.291 -19.051 -5.084 1.00 0.00 N ATOM 523 CA GLN A 34 3.445 -20.366 -4.476 1.00 0.00 C ATOM 524 C GLN A 34 3.063 -21.473 -5.460 1.00 0.00 C ATOM 525 O GLN A 34 1.907 -21.891 -5.543 1.00 0.00 O ATOM 526 CB GLN A 34 2.620 -20.445 -3.179 1.00 0.00 C ATOM 527 CG GLN A 34 3.193 -19.531 -2.086 1.00 0.00 C ATOM 528 CD GLN A 34 4.595 -19.969 -1.668 1.00 0.00 C ATOM 529 OE1 GLN A 34 5.600 -19.454 -2.129 1.00 0.00 O ATOM 530 NE2 GLN A 34 4.707 -20.973 -0.819 1.00 0.00 N ATOM 0 H GLN A 34 2.441 -18.579 -4.775 1.00 0.00 H new ATOM 0 HA GLN A 34 4.494 -20.516 -4.220 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.588 -20.162 -3.386 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.603 -21.474 -2.821 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.225 -18.504 -2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.533 -19.542 -1.218 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.870 -21.408 -0.430 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.630 -21.314 -0.552 1.00 0.00 H new ATOM 539 N ARG A 35 4.059 -21.943 -6.219 1.00 0.00 N ATOM 540 CA ARG A 35 3.919 -23.095 -7.112 1.00 0.00 C ATOM 541 C ARG A 35 3.558 -24.366 -6.334 1.00 0.00 C ATOM 542 O ARG A 35 3.990 -24.560 -5.199 1.00 0.00 O ATOM 543 CB ARG A 35 5.204 -23.299 -7.933 1.00 0.00 C ATOM 544 CG ARG A 35 6.456 -23.555 -7.075 1.00 0.00 C ATOM 545 CD ARG A 35 7.635 -23.995 -7.948 1.00 0.00 C ATOM 546 NE ARG A 35 8.915 -23.476 -7.434 1.00 0.00 N ATOM 547 CZ ARG A 35 10.092 -23.538 -8.045 1.00 0.00 C ATOM 548 NH1 ARG A 35 10.233 -24.154 -9.195 1.00 0.00 N ATOM 549 NH2 ARG A 35 11.147 -22.975 -7.508 1.00 0.00 N ATOM 0 H ARG A 35 4.992 -21.530 -6.230 1.00 0.00 H new ATOM 0 HA ARG A 35 3.099 -22.889 -7.800 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.061 -24.141 -8.611 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.373 -22.417 -8.551 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.720 -22.649 -6.530 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.242 -24.323 -6.332 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.673 -25.084 -7.987 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.483 -23.644 -8.969 1.00 0.00 H new ATOM 0 HE ARG A 35 8.895 -23.025 -6.519 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.428 -24.598 -9.638 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.147 -24.189 -9.646 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.066 -22.486 -6.616 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.049 -23.026 -7.982 1.00 0.00 H new ATOM 563 N TYR A 36 2.837 -25.261 -7.007 1.00 0.00 N ATOM 564 CA TYR A 36 2.398 -26.547 -6.465 1.00 0.00 C ATOM 565 C TYR A 36 2.994 -27.723 -7.257 1.00 0.00 C ATOM 566 O TYR A 36 3.660 -28.598 -6.717 1.00 0.00 O ATOM 567 CB TYR A 36 0.862 -26.559 -6.453 1.00 0.00 C ATOM 568 CG TYR A 36 0.250 -27.624 -5.566 1.00 0.00 C ATOM 569 CD1 TYR A 36 0.254 -28.977 -5.965 1.00 0.00 C ATOM 570 CD2 TYR A 36 -0.330 -27.254 -4.337 1.00 0.00 C ATOM 571 CE1 TYR A 36 -0.319 -29.959 -5.131 1.00 0.00 C ATOM 572 CE2 TYR A 36 -0.915 -28.229 -3.509 1.00 0.00 C ATOM 573 CZ TYR A 36 -0.911 -29.583 -3.903 1.00 0.00 C ATOM 574 OH TYR A 36 -1.489 -30.512 -3.097 1.00 0.00 O ATOM 0 H TYR A 36 2.534 -25.109 -7.969 1.00 0.00 H new ATOM 0 HA TYR A 36 2.761 -26.671 -5.445 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.506 -25.582 -6.125 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.504 -26.703 -7.472 1.00 0.00 H new ATOM 0 HD1 TYR A 36 0.696 -29.261 -6.909 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.326 -26.219 -4.029 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.306 -30.997 -5.430 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.367 -27.941 -2.572 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.843 -30.074 -2.295 1.00 0.00 H new HETATM 584 N NH2 A 37 2.791 -27.768 -8.565 1.00 0.00 N TER 587 NH2 A 37