USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 288 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+ -145:sc= -0.462 (180deg=-2.44!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.139 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 21 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= -0.0424 X(o=-0.042,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 17:sc= 1.24 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.071 -0.835 -16.336 1.00 0.00 N ATOM 2 CA TYR A 1 -8.931 -1.290 -17.167 1.00 0.00 C ATOM 3 C TYR A 1 -7.594 -0.846 -16.582 1.00 0.00 C ATOM 4 O TYR A 1 -6.796 -1.724 -16.267 1.00 0.00 O ATOM 5 CB TYR A 1 -9.056 -0.866 -18.643 1.00 0.00 C ATOM 6 CG TYR A 1 -9.259 -2.027 -19.587 1.00 0.00 C ATOM 7 CD1 TYR A 1 -8.158 -2.822 -19.962 1.00 0.00 C ATOM 8 CD2 TYR A 1 -10.534 -2.292 -20.123 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.333 -3.889 -20.861 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.715 -3.360 -21.013 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.615 -4.167 -21.385 1.00 0.00 C ATOM 12 OH TYR A 1 -9.796 -5.218 -22.234 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.822 -1.554 -16.354 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.751 -0.692 -15.357 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.440 0.061 -16.714 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.964 -2.379 -17.150 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -9.892 -0.174 -18.745 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.157 -0.324 -18.935 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.179 -2.612 -19.559 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -11.374 -1.671 -19.848 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.488 -4.496 -21.151 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -11.696 -3.567 -21.415 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.738 -5.266 -22.498 1.00 0.00 H new ATOM 24 N PRO A 2 -7.329 0.472 -16.432 1.00 0.00 N ATOM 25 CA PRO A 2 -6.085 0.948 -15.844 1.00 0.00 C ATOM 26 C PRO A 2 -6.033 0.685 -14.334 1.00 0.00 C ATOM 27 O PRO A 2 -7.007 0.233 -13.730 1.00 0.00 O ATOM 28 CB PRO A 2 -6.010 2.440 -16.193 1.00 0.00 C ATOM 29 CG PRO A 2 -7.450 2.876 -16.444 1.00 0.00 C ATOM 30 CD PRO A 2 -8.230 1.590 -16.693 1.00 0.00 C ATOM 0 HA PRO A 2 -5.220 0.416 -16.240 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.564 3.011 -15.379 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.391 2.606 -17.075 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.851 3.418 -15.587 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.513 3.545 -17.302 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.103 1.539 -16.042 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.596 1.556 -17.719 1.00 0.00 H new ATOM 38 N ALA A 3 -4.882 0.994 -13.733 1.00 0.00 N ATOM 39 CA ALA A 3 -4.650 0.904 -12.298 1.00 0.00 C ATOM 40 C ALA A 3 -4.516 2.308 -11.686 1.00 0.00 C ATOM 41 O ALA A 3 -4.259 3.288 -12.398 1.00 0.00 O ATOM 42 CB ALA A 3 -3.397 0.055 -12.057 1.00 0.00 C ATOM 0 H ALA A 3 -4.066 1.322 -14.249 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.498 0.425 -11.809 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.210 -0.022 -10.986 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.548 -0.942 -12.471 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.541 0.524 -12.542 1.00 0.00 H new ATOM 48 N LYS A 4 -4.661 2.385 -10.367 1.00 0.00 N ATOM 49 CA LYS A 4 -4.528 3.628 -9.607 1.00 0.00 C ATOM 50 C LYS A 4 -4.089 3.319 -8.159 1.00 0.00 C ATOM 51 O LYS A 4 -4.949 3.115 -7.305 1.00 0.00 O ATOM 52 CB LYS A 4 -5.854 4.404 -9.680 1.00 0.00 C ATOM 53 CG LYS A 4 -5.675 5.875 -9.271 1.00 0.00 C ATOM 54 CD LYS A 4 -6.621 6.287 -8.127 1.00 0.00 C ATOM 55 CE LYS A 4 -6.822 7.806 -8.147 1.00 0.00 C ATOM 56 NZ LYS A 4 -8.077 8.163 -8.848 1.00 0.00 N ATOM 0 H LYS A 4 -4.877 1.575 -9.786 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.752 4.261 -10.037 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.250 4.354 -10.694 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.589 3.932 -9.028 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.643 6.040 -8.962 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.855 6.514 -10.136 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.581 5.782 -8.236 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.205 5.978 -7.168 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.850 8.187 -7.126 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.976 8.283 -8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.192 9.197 -8.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.037 7.818 -9.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.884 7.725 -8.359 1.00 0.00 H new ATOM 70 N PRO A 5 -2.770 3.220 -7.889 1.00 0.00 N ATOM 71 CA PRO A 5 -2.221 2.858 -6.579 1.00 0.00 C ATOM 72 C PRO A 5 -2.359 3.991 -5.541 1.00 0.00 C ATOM 73 O PRO A 5 -1.374 4.445 -4.959 1.00 0.00 O ATOM 74 CB PRO A 5 -0.773 2.424 -6.852 1.00 0.00 C ATOM 75 CG PRO A 5 -0.382 3.107 -8.162 1.00 0.00 C ATOM 76 CD PRO A 5 -1.702 3.410 -8.867 1.00 0.00 C ATOM 0 HA PRO A 5 -2.778 2.044 -6.115 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.113 2.727 -6.039 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.698 1.340 -6.937 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.183 4.020 -7.976 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.249 2.459 -8.770 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.708 4.431 -9.249 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.842 2.749 -9.722 1.00 0.00 H new ATOM 84 N GLU A 6 -3.608 4.420 -5.284 1.00 0.00 N ATOM 85 CA GLU A 6 -3.969 5.629 -4.538 1.00 0.00 C ATOM 86 C GLU A 6 -3.327 6.911 -5.112 1.00 0.00 C ATOM 87 O GLU A 6 -2.608 6.883 -6.119 1.00 0.00 O ATOM 88 CB GLU A 6 -3.684 5.425 -3.033 1.00 0.00 C ATOM 89 CG GLU A 6 -4.936 5.061 -2.234 1.00 0.00 C ATOM 90 CD GLU A 6 -4.681 5.286 -0.738 1.00 0.00 C ATOM 91 OE1 GLU A 6 -3.816 4.575 -0.174 1.00 0.00 O ATOM 92 OE2 GLU A 6 -5.325 6.208 -0.186 1.00 0.00 O ATOM 0 H GLU A 6 -4.428 3.906 -5.608 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.041 5.789 -4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.941 4.637 -2.913 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.250 6.337 -2.624 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.779 5.669 -2.564 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.204 4.020 -2.414 1.00 0.00 H new ATOM 99 N ALA A 7 -3.647 8.068 -4.515 1.00 0.00 N ATOM 100 CA ALA A 7 -2.992 9.338 -4.827 1.00 0.00 C ATOM 101 C ALA A 7 -3.124 10.310 -3.638 1.00 0.00 C ATOM 102 O ALA A 7 -4.095 11.064 -3.578 1.00 0.00 O ATOM 103 CB ALA A 7 -3.553 9.912 -6.146 1.00 0.00 C ATOM 0 H ALA A 7 -4.371 8.145 -3.800 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.925 9.179 -4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.059 10.858 -6.370 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.371 9.206 -6.957 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.625 10.078 -6.044 1.00 0.00 H new ATOM 109 N PRO A 8 -2.199 10.271 -2.660 1.00 0.00 N ATOM 110 CA PRO A 8 -2.217 11.204 -1.531 1.00 0.00 C ATOM 111 C PRO A 8 -1.787 12.620 -1.959 1.00 0.00 C ATOM 112 O PRO A 8 -1.349 12.845 -3.095 1.00 0.00 O ATOM 113 CB PRO A 8 -1.276 10.595 -0.488 1.00 0.00 C ATOM 114 CG PRO A 8 -0.321 9.704 -1.275 1.00 0.00 C ATOM 115 CD PRO A 8 -1.032 9.413 -2.595 1.00 0.00 C ATOM 0 HA PRO A 8 -3.220 11.332 -1.124 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.734 11.371 0.053 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.831 10.019 0.253 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.633 10.204 -1.444 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.106 8.783 -0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.368 9.604 -3.438 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.324 8.364 -2.650 1.00 0.00 H new ATOM 123 N GLY A 9 -1.884 13.577 -1.037 1.00 0.00 N ATOM 124 CA GLY A 9 -1.531 14.976 -1.280 1.00 0.00 C ATOM 125 C GLY A 9 -2.289 15.923 -0.355 1.00 0.00 C ATOM 126 O GLY A 9 -3.159 16.651 -0.823 1.00 0.00 O ATOM 0 H GLY A 9 -2.214 13.401 -0.088 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.459 15.110 -1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.749 15.230 -2.317 1.00 0.00 H new ATOM 130 N GLU A 10 -1.973 15.883 0.946 1.00 0.00 N ATOM 131 CA GLU A 10 -2.554 16.751 1.968 1.00 0.00 C ATOM 132 C GLU A 10 -1.743 16.639 3.268 1.00 0.00 C ATOM 133 O GLU A 10 -1.381 15.540 3.695 1.00 0.00 O ATOM 134 CB GLU A 10 -4.024 16.363 2.221 1.00 0.00 C ATOM 135 CG GLU A 10 -4.917 17.602 2.344 1.00 0.00 C ATOM 136 CD GLU A 10 -6.341 17.160 2.668 1.00 0.00 C ATOM 137 OE1 GLU A 10 -6.623 16.976 3.880 1.00 0.00 O ATOM 138 OE2 GLU A 10 -7.112 16.944 1.711 1.00 0.00 O ATOM 0 H GLU A 10 -1.288 15.228 1.322 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.522 17.783 1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.381 15.735 1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.094 15.771 3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.540 18.261 3.126 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.902 18.170 1.414 1.00 0.00 H new ATOM 145 N ASP A 11 -1.476 17.775 3.916 1.00 0.00 N ATOM 146 CA ASP A 11 -0.725 17.902 5.165 1.00 0.00 C ATOM 147 C ASP A 11 -1.576 18.559 6.252 1.00 0.00 C ATOM 148 O ASP A 11 -1.306 19.669 6.726 1.00 0.00 O ATOM 149 CB ASP A 11 0.613 18.625 4.914 1.00 0.00 C ATOM 150 CG ASP A 11 0.546 19.902 4.053 1.00 0.00 C ATOM 151 OD1 ASP A 11 -0.566 20.353 3.682 1.00 0.00 O ATOM 152 OD2 ASP A 11 1.650 20.404 3.739 1.00 0.00 O ATOM 0 H ASP A 11 -1.795 18.678 3.564 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.478 16.908 5.539 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.048 18.885 5.879 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.296 17.924 4.435 1.00 0.00 H new ATOM 157 N ALA A 12 -2.611 17.837 6.696 1.00 0.00 N ATOM 158 CA ALA A 12 -3.529 18.289 7.739 1.00 0.00 C ATOM 159 C ALA A 12 -3.973 17.128 8.641 1.00 0.00 C ATOM 160 O ALA A 12 -3.563 15.980 8.463 1.00 0.00 O ATOM 161 CB ALA A 12 -4.710 19.025 7.083 1.00 0.00 C ATOM 0 H ALA A 12 -2.835 16.910 6.334 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.018 18.990 8.399 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.400 19.366 7.855 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.338 19.884 6.524 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.229 18.348 6.405 1.00 0.00 H new ATOM 167 N SER A 13 -4.796 17.447 9.641 1.00 0.00 N ATOM 168 CA SER A 13 -5.356 16.457 10.564 1.00 0.00 C ATOM 169 C SER A 13 -6.245 15.438 9.820 1.00 0.00 C ATOM 170 O SER A 13 -6.829 15.779 8.785 1.00 0.00 O ATOM 171 CB SER A 13 -6.147 17.171 11.676 1.00 0.00 C ATOM 172 OG SER A 13 -5.842 16.583 12.919 1.00 0.00 O ATOM 0 H SER A 13 -5.094 18.403 9.835 1.00 0.00 H new ATOM 0 HA SER A 13 -4.535 15.901 11.017 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.896 18.232 11.692 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.217 17.099 11.480 1.00 0.00 H new ATOM 0 HG SER A 13 -6.343 17.038 13.628 1.00 0.00 H new ATOM 178 N PRO A 14 -6.391 14.193 10.316 1.00 0.00 N ATOM 179 CA PRO A 14 -7.192 13.158 9.665 1.00 0.00 C ATOM 180 C PRO A 14 -8.707 13.390 9.860 1.00 0.00 C ATOM 181 O PRO A 14 -9.404 12.588 10.480 1.00 0.00 O ATOM 182 CB PRO A 14 -6.671 11.837 10.245 1.00 0.00 C ATOM 183 CG PRO A 14 -6.079 12.189 11.605 1.00 0.00 C ATOM 184 CD PRO A 14 -5.742 13.675 11.513 1.00 0.00 C ATOM 0 HA PRO A 14 -7.086 13.161 8.580 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.476 11.109 10.345 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.918 11.393 9.593 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.790 11.994 12.408 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.190 11.594 11.815 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.092 14.204 12.399 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.663 13.822 11.459 1.00 0.00 H new ATOM 192 N GLU A 15 -9.223 14.476 9.269 1.00 0.00 N ATOM 193 CA GLU A 15 -10.625 14.925 9.354 1.00 0.00 C ATOM 194 C GLU A 15 -11.381 14.843 8.010 1.00 0.00 C ATOM 195 O GLU A 15 -12.541 15.234 7.920 1.00 0.00 O ATOM 196 CB GLU A 15 -10.708 16.316 10.013 1.00 0.00 C ATOM 197 CG GLU A 15 -9.946 17.459 9.318 1.00 0.00 C ATOM 198 CD GLU A 15 -10.604 18.813 9.638 1.00 0.00 C ATOM 199 OE1 GLU A 15 -11.632 19.133 9.001 1.00 0.00 O ATOM 200 OE2 GLU A 15 -10.134 19.496 10.582 1.00 0.00 O ATOM 0 H GLU A 15 -8.652 15.095 8.693 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.151 14.222 10.000 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.759 16.599 10.079 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.336 16.231 11.034 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.907 17.465 9.647 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.938 17.297 8.240 1.00 0.00 H new ATOM 207 N GLU A 16 -10.739 14.277 6.978 1.00 0.00 N ATOM 208 CA GLU A 16 -11.269 14.107 5.620 1.00 0.00 C ATOM 209 C GLU A 16 -10.428 13.078 4.851 1.00 0.00 C ATOM 210 O GLU A 16 -10.982 12.100 4.362 1.00 0.00 O ATOM 211 CB GLU A 16 -11.327 15.463 4.879 1.00 0.00 C ATOM 212 CG GLU A 16 -12.770 15.928 4.606 1.00 0.00 C ATOM 213 CD GLU A 16 -12.816 17.237 3.792 1.00 0.00 C ATOM 214 OE1 GLU A 16 -12.570 17.145 2.561 1.00 0.00 O ATOM 215 OE2 GLU A 16 -13.116 18.316 4.352 1.00 0.00 O ATOM 0 H GLU A 16 -9.793 13.909 7.073 1.00 0.00 H new ATOM 0 HA GLU A 16 -12.289 13.729 5.684 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.812 16.219 5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.791 15.379 3.933 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.305 15.147 4.066 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.289 16.073 5.554 1.00 0.00 H new ATOM 222 N LEU A 17 -9.093 13.228 4.794 1.00 0.00 N ATOM 223 CA LEU A 17 -8.189 12.299 4.108 1.00 0.00 C ATOM 224 C LEU A 17 -8.338 10.878 4.675 1.00 0.00 C ATOM 225 O LEU A 17 -8.752 9.956 3.975 1.00 0.00 O ATOM 226 CB LEU A 17 -6.756 12.884 4.149 1.00 0.00 C ATOM 227 CG LEU A 17 -5.598 11.880 4.284 1.00 0.00 C ATOM 228 CD1 LEU A 17 -5.655 10.702 3.290 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.237 12.578 4.189 1.00 0.00 C ATOM 0 H LEU A 17 -8.608 14.012 5.231 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.448 12.193 3.055 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.599 13.462 3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.698 13.583 4.984 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.721 11.449 5.278 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.802 10.044 3.456 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.578 10.143 3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.625 11.085 2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.442 11.839 4.288 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.151 13.077 3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.150 13.315 4.987 1.00 0.00 H new ATOM 241 N SER A 18 -8.024 10.685 5.961 1.00 0.00 N ATOM 242 CA SER A 18 -8.075 9.354 6.574 1.00 0.00 C ATOM 243 C SER A 18 -9.499 8.802 6.631 1.00 0.00 C ATOM 244 O SER A 18 -9.670 7.592 6.761 1.00 0.00 O ATOM 245 CB SER A 18 -7.488 9.387 7.987 1.00 0.00 C ATOM 246 OG SER A 18 -6.818 8.176 8.263 1.00 0.00 O ATOM 0 H SER A 18 -7.733 11.430 6.594 1.00 0.00 H new ATOM 0 HA SER A 18 -7.479 8.694 5.944 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.796 10.224 8.082 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.283 9.546 8.716 1.00 0.00 H new ATOM 0 HG SER A 18 -6.445 8.208 9.169 1.00 0.00 H new ATOM 252 N ARG A 19 -10.507 9.671 6.481 1.00 0.00 N ATOM 253 CA ARG A 19 -11.926 9.333 6.354 1.00 0.00 C ATOM 254 C ARG A 19 -12.178 8.459 5.122 1.00 0.00 C ATOM 255 O ARG A 19 -13.036 7.579 5.169 1.00 0.00 O ATOM 256 CB ARG A 19 -12.738 10.645 6.301 1.00 0.00 C ATOM 257 CG ARG A 19 -14.035 10.631 7.118 1.00 0.00 C ATOM 258 CD ARG A 19 -15.271 10.617 6.220 1.00 0.00 C ATOM 259 NE ARG A 19 -16.487 10.681 7.044 1.00 0.00 N ATOM 260 CZ ARG A 19 -17.712 10.326 6.695 1.00 0.00 C ATOM 261 NH1 ARG A 19 -17.987 9.866 5.497 1.00 0.00 N ATOM 262 NH2 ARG A 19 -18.679 10.448 7.578 1.00 0.00 N ATOM 0 H ARG A 19 -10.345 10.677 6.443 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.246 8.748 7.217 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.109 11.460 6.658 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.982 10.863 5.261 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.047 9.755 7.766 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.066 11.507 7.766 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -15.242 11.462 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -15.280 9.712 5.612 1.00 0.00 H new ATOM 0 HE ARG A 19 -16.373 11.040 7.992 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -17.245 9.774 4.803 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -18.943 9.601 5.260 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -18.476 10.810 8.510 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -19.632 10.180 7.331 1.00 0.00 H new ATOM 276 N TYR A 20 -11.396 8.656 4.048 1.00 0.00 N ATOM 277 CA TYR A 20 -11.415 7.825 2.850 1.00 0.00 C ATOM 278 C TYR A 20 -10.788 6.464 3.136 1.00 0.00 C ATOM 279 O TYR A 20 -11.405 5.439 2.859 1.00 0.00 O ATOM 280 CB TYR A 20 -10.677 8.534 1.702 1.00 0.00 C ATOM 281 CG TYR A 20 -11.023 10.003 1.511 1.00 0.00 C ATOM 282 CD1 TYR A 20 -12.352 10.445 1.668 1.00 0.00 C ATOM 283 CD2 TYR A 20 -10.007 10.939 1.239 1.00 0.00 C ATOM 284 CE1 TYR A 20 -12.659 11.816 1.593 1.00 0.00 C ATOM 285 CE2 TYR A 20 -10.308 12.312 1.142 1.00 0.00 C ATOM 286 CZ TYR A 20 -11.637 12.754 1.334 1.00 0.00 C ATOM 287 OH TYR A 20 -11.956 14.073 1.256 1.00 0.00 O ATOM 0 H TYR A 20 -10.720 9.418 3.995 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.451 7.666 2.549 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.604 8.451 1.877 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -10.891 8.004 0.774 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -13.139 9.727 1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.990 10.602 1.104 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.676 12.150 1.734 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.526 13.024 0.922 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.147 14.595 1.074 1.00 0.00 H new ATOM 297 N TYR A 21 -9.602 6.459 3.762 1.00 0.00 N ATOM 298 CA TYR A 21 -8.885 5.243 4.143 1.00 0.00 C ATOM 299 C TYR A 21 -9.737 4.387 5.081 1.00 0.00 C ATOM 300 O TYR A 21 -9.880 3.200 4.828 1.00 0.00 O ATOM 301 CB TYR A 21 -7.536 5.590 4.796 1.00 0.00 C ATOM 302 CG TYR A 21 -6.413 4.599 4.508 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.540 3.237 4.852 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.223 5.048 3.895 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.487 2.335 4.586 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.160 4.154 3.644 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.289 2.792 3.998 1.00 0.00 C ATOM 308 OH TYR A 21 -3.263 1.919 3.802 1.00 0.00 O ATOM 0 H TYR A 21 -9.110 7.315 4.020 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.687 4.665 3.240 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.226 6.578 4.455 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.676 5.655 5.875 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.446 2.883 5.321 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.125 6.087 3.615 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.599 1.290 4.834 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.251 4.510 3.183 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.509 2.388 3.387 1.00 0.00 H new ATOM 318 N ALA A 22 -10.339 4.968 6.128 1.00 0.00 N ATOM 319 CA ALA A 22 -11.177 4.246 7.081 1.00 0.00 C ATOM 320 C ALA A 22 -12.424 3.626 6.429 1.00 0.00 C ATOM 321 O ALA A 22 -12.825 2.517 6.785 1.00 0.00 O ATOM 322 CB ALA A 22 -11.580 5.195 8.224 1.00 0.00 C ATOM 0 H ALA A 22 -10.254 5.963 6.335 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.591 3.415 7.473 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.206 4.660 8.938 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.684 5.559 8.728 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.135 6.040 7.817 1.00 0.00 H new ATOM 328 N SER A 23 -13.019 4.323 5.449 1.00 0.00 N ATOM 329 CA SER A 23 -14.145 3.804 4.679 1.00 0.00 C ATOM 330 C SER A 23 -13.704 2.695 3.725 1.00 0.00 C ATOM 331 O SER A 23 -14.258 1.597 3.763 1.00 0.00 O ATOM 332 CB SER A 23 -14.840 4.937 3.918 1.00 0.00 C ATOM 333 OG SER A 23 -16.205 4.617 3.755 1.00 0.00 O ATOM 0 H SER A 23 -12.729 5.261 5.173 1.00 0.00 H new ATOM 0 HA SER A 23 -14.859 3.369 5.378 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.737 5.875 4.464 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.369 5.081 2.946 1.00 0.00 H new ATOM 0 HG SER A 23 -16.655 5.340 3.270 1.00 0.00 H new ATOM 339 N LEU A 24 -12.667 2.941 2.910 1.00 0.00 N ATOM 340 CA LEU A 24 -12.113 1.961 1.976 1.00 0.00 C ATOM 341 C LEU A 24 -11.538 0.737 2.703 1.00 0.00 C ATOM 342 O LEU A 24 -11.677 -0.388 2.217 1.00 0.00 O ATOM 343 CB LEU A 24 -11.102 2.677 1.063 1.00 0.00 C ATOM 344 CG LEU A 24 -10.849 1.925 -0.266 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.644 2.903 -1.439 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.679 0.934 -0.164 1.00 0.00 C ATOM 0 H LEU A 24 -12.186 3.840 2.884 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.904 1.551 1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.467 3.680 0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.158 2.791 1.595 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.747 1.341 -0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.469 2.340 -2.356 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.534 3.521 -1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.784 3.541 -1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.543 0.432 -1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.768 1.472 0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.896 0.193 0.606 1.00 0.00 H new ATOM 358 N ARG A 25 -11.012 0.938 3.924 1.00 0.00 N ATOM 359 CA ARG A 25 -10.617 -0.101 4.880 1.00 0.00 C ATOM 360 C ARG A 25 -11.735 -1.092 5.129 1.00 0.00 C ATOM 361 O ARG A 25 -11.420 -2.238 5.386 1.00 0.00 O ATOM 362 CB ARG A 25 -10.017 0.505 6.161 1.00 0.00 C ATOM 363 CG ARG A 25 -9.745 -0.481 7.317 1.00 0.00 C ATOM 364 CD ARG A 25 -10.996 -0.777 8.166 1.00 0.00 C ATOM 365 NE ARG A 25 -10.929 -0.170 9.509 1.00 0.00 N ATOM 366 CZ ARG A 25 -11.914 -0.110 10.400 1.00 0.00 C ATOM 367 NH1 ARG A 25 -13.099 -0.610 10.134 1.00 0.00 N ATOM 368 NH2 ARG A 25 -11.725 0.448 11.574 1.00 0.00 N ATOM 0 H ARG A 25 -10.844 1.877 4.285 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.813 -0.684 4.431 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.079 0.996 5.901 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.693 1.280 6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.362 -1.416 6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.966 -0.072 7.960 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.879 -0.404 7.647 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.116 -1.856 8.265 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.038 0.245 9.781 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.275 -1.053 9.232 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.843 -0.555 10.829 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.814 0.842 11.811 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.489 0.488 12.249 1.00 0.00 H new ATOM 382 N HIS A 26 -13.012 -0.695 5.049 1.00 0.00 N ATOM 383 CA HIS A 26 -14.146 -1.593 5.253 1.00 0.00 C ATOM 384 C HIS A 26 -14.197 -2.668 4.164 1.00 0.00 C ATOM 385 O HIS A 26 -14.010 -3.850 4.450 1.00 0.00 O ATOM 386 CB HIS A 26 -15.444 -0.782 5.310 1.00 0.00 C ATOM 387 CG HIS A 26 -16.593 -1.562 5.887 1.00 0.00 C ATOM 388 ND1 HIS A 26 -17.064 -1.459 7.177 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.349 -2.503 5.243 1.00 0.00 C ATOM 390 CE1 HIS A 26 -18.074 -2.337 7.298 1.00 0.00 C ATOM 391 NE2 HIS A 26 -18.290 -2.988 6.148 1.00 0.00 N ATOM 0 H HIS A 26 -13.284 0.265 4.839 1.00 0.00 H new ATOM 0 HA HIS A 26 -14.024 -2.110 6.205 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.281 0.114 5.909 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.704 -0.450 4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.236 -2.815 4.215 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.638 -2.497 8.205 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -19.001 -3.697 5.970 1.00 0.00 H new ATOM 398 N TYR A 27 -14.409 -2.264 2.903 1.00 0.00 N ATOM 399 CA TYR A 27 -14.418 -3.169 1.753 1.00 0.00 C ATOM 400 C TYR A 27 -13.130 -3.992 1.694 1.00 0.00 C ATOM 401 O TYR A 27 -13.186 -5.214 1.632 1.00 0.00 O ATOM 402 CB TYR A 27 -14.623 -2.370 0.465 1.00 0.00 C ATOM 403 CG TYR A 27 -14.824 -3.231 -0.780 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.079 -3.825 -1.031 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.760 -3.439 -1.671 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.269 -4.628 -2.171 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.942 -4.240 -2.820 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.196 -4.839 -3.069 1.00 0.00 C ATOM 409 OH TYR A 27 -15.355 -5.619 -4.178 1.00 0.00 O ATOM 0 H TYR A 27 -14.580 -1.290 2.654 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.247 -3.868 1.863 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.490 -1.720 0.588 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.759 -1.723 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.897 -3.663 -0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.799 -2.985 -1.478 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.231 -5.082 -2.360 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.123 -4.394 -3.507 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.513 -5.650 -4.679 1.00 0.00 H new ATOM 419 N LEU A 28 -11.970 -3.340 1.824 1.00 0.00 N ATOM 420 CA LEU A 28 -10.687 -4.046 1.845 1.00 0.00 C ATOM 421 C LEU A 28 -10.614 -5.106 2.982 1.00 0.00 C ATOM 422 O LEU A 28 -9.977 -6.140 2.779 1.00 0.00 O ATOM 423 CB LEU A 28 -9.527 -3.024 1.711 1.00 0.00 C ATOM 424 CG LEU A 28 -8.523 -3.002 2.871 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.416 -4.043 2.659 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.882 -1.621 3.095 1.00 0.00 C ATOM 0 H LEU A 28 -11.894 -2.327 1.916 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.574 -4.685 0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.985 -3.236 0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.956 -2.027 1.607 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.100 -3.246 3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.718 -4.007 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.858 -5.037 2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.884 -3.825 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.183 -1.675 3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.349 -1.317 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.660 -0.891 3.320 1.00 0.00 H new ATOM 438 N ASN A 29 -11.344 -4.937 4.093 1.00 0.00 N ATOM 439 CA ASN A 29 -11.437 -5.885 5.209 1.00 0.00 C ATOM 440 C ASN A 29 -12.180 -7.168 4.794 1.00 0.00 C ATOM 441 O ASN A 29 -11.658 -8.281 4.936 1.00 0.00 O ATOM 442 CB ASN A 29 -12.135 -5.226 6.416 1.00 0.00 C ATOM 443 CG ASN A 29 -11.436 -5.488 7.737 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.326 -5.044 7.970 1.00 0.00 O ATOM 445 ND2 ASN A 29 -12.072 -6.193 8.646 1.00 0.00 N ATOM 0 H ASN A 29 -11.909 -4.101 4.244 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.423 -6.164 5.497 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.190 -4.150 6.251 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.160 -5.592 6.477 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.636 -6.370 9.551 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.001 -6.563 8.446 1.00 0.00 H new ATOM 452 N LEU A 30 -13.408 -7.004 4.275 1.00 0.00 N ATOM 453 CA LEU A 30 -14.224 -8.121 3.800 1.00 0.00 C ATOM 454 C LEU A 30 -13.706 -8.747 2.496 1.00 0.00 C ATOM 455 O LEU A 30 -14.122 -9.844 2.131 1.00 0.00 O ATOM 456 CB LEU A 30 -15.723 -7.773 3.763 1.00 0.00 C ATOM 457 CG LEU A 30 -16.118 -6.587 2.859 1.00 0.00 C ATOM 458 CD1 LEU A 30 -17.009 -7.009 1.694 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.831 -5.512 3.690 1.00 0.00 C ATOM 0 H LEU A 30 -13.857 -6.094 4.175 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.117 -8.911 4.543 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.273 -8.655 3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.051 -7.555 4.779 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.197 -6.186 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.257 -6.136 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.482 -7.738 1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.926 -7.455 2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.107 -4.677 3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.729 -5.936 4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.164 -5.158 4.476 1.00 0.00 H new ATOM 471 N VAL A 31 -12.749 -8.085 1.848 1.00 0.00 N ATOM 472 CA VAL A 31 -11.989 -8.583 0.706 1.00 0.00 C ATOM 473 C VAL A 31 -10.748 -9.359 1.150 1.00 0.00 C ATOM 474 O VAL A 31 -10.427 -10.387 0.551 1.00 0.00 O ATOM 475 CB VAL A 31 -11.677 -7.428 -0.258 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.726 -7.783 -1.404 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.971 -6.852 -0.856 1.00 0.00 C ATOM 0 H VAL A 31 -12.470 -7.142 2.119 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.596 -9.303 0.158 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.164 -6.691 0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.567 -6.905 -2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.772 -8.115 -0.995 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.162 -8.582 -2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.726 -6.036 -1.535 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.498 -7.633 -1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.607 -6.478 -0.054 1.00 0.00 H new ATOM 487 N THR A 32 -10.091 -8.949 2.239 1.00 0.00 N ATOM 488 CA THR A 32 -8.930 -9.647 2.795 1.00 0.00 C ATOM 489 C THR A 32 -9.263 -11.026 3.341 1.00 0.00 C ATOM 490 O THR A 32 -8.541 -11.979 3.043 1.00 0.00 O ATOM 491 CB THR A 32 -8.212 -8.816 3.864 1.00 0.00 C ATOM 492 OG1 THR A 32 -9.039 -8.167 4.805 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.306 -7.770 3.209 1.00 0.00 C ATOM 0 H THR A 32 -10.354 -8.115 2.764 1.00 0.00 H new ATOM 0 HA THR A 32 -8.253 -9.786 1.952 1.00 0.00 H new ATOM 0 HB THR A 32 -7.643 -9.555 4.428 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.932 -8.571 4.789 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.804 -7.189 3.982 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.561 -8.270 2.590 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.907 -7.106 2.588 1.00 0.00 H new ATOM 501 N ARG A 33 -10.384 -11.168 4.050 1.00 0.00 N ATOM 502 CA ARG A 33 -10.869 -12.469 4.557 1.00 0.00 C ATOM 503 C ARG A 33 -11.023 -13.531 3.461 1.00 0.00 C ATOM 504 O ARG A 33 -10.937 -14.723 3.746 1.00 0.00 O ATOM 505 CB ARG A 33 -12.202 -12.318 5.323 1.00 0.00 C ATOM 506 CG ARG A 33 -13.345 -11.820 4.419 1.00 0.00 C ATOM 507 CD ARG A 33 -14.744 -12.315 4.817 1.00 0.00 C ATOM 508 NE ARG A 33 -15.539 -11.266 5.477 1.00 0.00 N ATOM 509 CZ ARG A 33 -15.498 -10.919 6.753 1.00 0.00 C ATOM 510 NH1 ARG A 33 -14.691 -11.512 7.600 1.00 0.00 N ATOM 511 NH2 ARG A 33 -16.282 -9.961 7.192 1.00 0.00 N ATOM 0 H ARG A 33 -10.990 -10.384 4.294 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.095 -12.817 5.241 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -12.479 -13.278 5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.066 -11.621 6.150 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -13.345 -10.730 4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -13.142 -12.133 3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -15.271 -12.663 3.928 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -14.648 -13.170 5.486 1.00 0.00 H new ATOM 0 HE ARG A 33 -16.192 -10.751 4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.076 -12.260 7.280 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.679 -11.225 8.579 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -16.918 -9.488 6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.254 -9.690 8.175 1.00 0.00 H new ATOM 525 N GLN A 34 -11.251 -13.095 2.218 1.00 0.00 N ATOM 526 CA GLN A 34 -11.420 -13.962 1.059 1.00 0.00 C ATOM 527 C GLN A 34 -10.084 -14.585 0.612 1.00 0.00 C ATOM 528 O GLN A 34 -10.079 -15.580 -0.104 1.00 0.00 O ATOM 529 CB GLN A 34 -12.057 -13.150 -0.088 1.00 0.00 C ATOM 530 CG GLN A 34 -13.066 -14.003 -0.868 1.00 0.00 C ATOM 531 CD GLN A 34 -13.173 -13.582 -2.324 1.00 0.00 C ATOM 532 OE1 GLN A 34 -12.208 -13.619 -3.070 1.00 0.00 O ATOM 533 NE2 GLN A 34 -14.343 -13.209 -2.804 1.00 0.00 N ATOM 0 H GLN A 34 -11.324 -12.104 1.990 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.077 -14.787 1.333 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.556 -12.270 0.318 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.278 -12.793 -0.762 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.770 -15.051 -0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -14.046 -13.925 -0.397 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -15.158 -13.174 -2.191 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.433 -12.956 -3.788 1.00 0.00 H new ATOM 542 N ARG A 35 -8.963 -13.998 1.063 1.00 0.00 N ATOM 543 CA ARG A 35 -7.588 -14.321 0.700 1.00 0.00 C ATOM 544 C ARG A 35 -6.622 -14.120 1.871 1.00 0.00 C ATOM 545 O ARG A 35 -5.658 -13.357 1.795 1.00 0.00 O ATOM 546 CB ARG A 35 -7.187 -13.523 -0.557 1.00 0.00 C ATOM 547 CG ARG A 35 -7.493 -12.011 -0.488 1.00 0.00 C ATOM 548 CD ARG A 35 -7.175 -11.301 -1.817 1.00 0.00 C ATOM 549 NE ARG A 35 -5.756 -10.914 -1.922 1.00 0.00 N ATOM 550 CZ ARG A 35 -4.751 -11.625 -2.426 1.00 0.00 C ATOM 551 NH1 ARG A 35 -4.912 -12.848 -2.873 1.00 0.00 N ATOM 552 NH2 ARG A 35 -3.546 -11.111 -2.510 1.00 0.00 N ATOM 0 H ARG A 35 -9.005 -13.234 1.737 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.525 -15.382 0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.119 -13.656 -0.729 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.704 -13.945 -1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.544 -11.864 -0.240 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.910 -11.559 0.314 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.432 -11.958 -2.648 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.799 -10.412 -1.909 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.516 -9.989 -1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.833 -13.286 -2.841 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.116 -13.361 -3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.374 -10.159 -2.187 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.782 -11.664 -2.898 1.00 0.00 H new ATOM 566 N TYR A 36 -6.876 -14.856 2.953 1.00 0.00 N ATOM 567 CA TYR A 36 -6.116 -14.803 4.204 1.00 0.00 C ATOM 568 C TYR A 36 -5.448 -16.163 4.475 1.00 0.00 C ATOM 569 O TYR A 36 -5.836 -16.936 5.341 1.00 0.00 O ATOM 570 CB TYR A 36 -7.036 -14.311 5.327 1.00 0.00 C ATOM 571 CG TYR A 36 -6.304 -13.879 6.584 1.00 0.00 C ATOM 572 CD1 TYR A 36 -5.850 -12.551 6.719 1.00 0.00 C ATOM 573 CD2 TYR A 36 -6.087 -14.802 7.626 1.00 0.00 C ATOM 574 CE1 TYR A 36 -5.198 -12.140 7.897 1.00 0.00 C ATOM 575 CE2 TYR A 36 -5.414 -14.404 8.795 1.00 0.00 C ATOM 576 CZ TYR A 36 -4.981 -13.069 8.941 1.00 0.00 C ATOM 577 OH TYR A 36 -4.397 -12.676 10.102 1.00 0.00 O ATOM 0 H TYR A 36 -7.642 -15.529 2.985 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.297 -14.087 4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.626 -13.473 4.957 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -7.736 -15.106 5.583 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.003 -11.846 5.915 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.439 -15.818 7.527 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.864 -11.118 8.003 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.228 -15.121 9.581 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.327 -13.442 10.709 1.00 0.00 H new HETATM 587 N NH2 A 37 -4.442 -16.516 3.699 1.00 0.00 N TER 590 NH2 A 37