USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=11 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+ 131:sc= 0.0897 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -123:sc= 0.183 (180deg=-0.452) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0945 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= -0.175 X(o=-0.18,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.6!) USER MOD Single : A 32 THR OG1 : rot -85:sc= 1.28 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -2.295 15.904 18.257 1.00 0.00 N ATOM 2 CA TYR A 1 -1.787 16.922 17.310 1.00 0.00 C ATOM 3 C TYR A 1 -1.023 16.254 16.167 1.00 0.00 C ATOM 4 O TYR A 1 -0.450 15.190 16.399 1.00 0.00 O ATOM 5 CB TYR A 1 -0.885 17.941 18.021 1.00 0.00 C ATOM 6 CG TYR A 1 -1.663 18.885 18.917 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.566 19.802 18.338 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.492 18.850 20.314 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.326 20.655 19.160 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.251 19.703 21.141 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.178 20.601 20.563 1.00 0.00 C ATOM 12 OH TYR A 1 -3.954 21.394 21.347 1.00 0.00 O ATOM 0 H1 TYR A 1 -2.048 16.180 19.229 1.00 0.00 H new ATOM 0 H2 TYR A 1 -3.329 15.833 18.169 1.00 0.00 H new ATOM 0 H3 TYR A 1 -1.865 14.982 18.039 1.00 0.00 H new ATOM 0 HA TYR A 1 -2.646 17.454 16.900 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.143 17.410 18.617 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.340 18.520 17.276 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.674 19.849 17.264 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -0.778 18.169 20.753 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.023 21.351 18.717 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.125 19.671 22.213 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.733 21.239 22.289 1.00 0.00 H new ATOM 24 N PRO A 2 -0.991 16.857 14.964 1.00 0.00 N ATOM 25 CA PRO A 2 -0.239 16.364 13.807 1.00 0.00 C ATOM 26 C PRO A 2 1.282 16.591 13.965 1.00 0.00 C ATOM 27 O PRO A 2 1.903 17.351 13.218 1.00 0.00 O ATOM 28 CB PRO A 2 -0.860 17.077 12.597 1.00 0.00 C ATOM 29 CG PRO A 2 -1.444 18.379 13.150 1.00 0.00 C ATOM 30 CD PRO A 2 -1.673 18.108 14.637 1.00 0.00 C ATOM 0 HA PRO A 2 -0.315 15.283 13.689 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.111 17.276 11.831 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.634 16.464 12.134 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.759 19.214 13.002 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.376 18.639 12.648 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.283 18.927 15.241 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.739 18.032 14.854 1.00 0.00 H new ATOM 38 N ALA A 3 1.874 15.931 14.972 1.00 0.00 N ATOM 39 CA ALA A 3 3.300 15.977 15.300 1.00 0.00 C ATOM 40 C ALA A 3 3.694 14.768 16.166 1.00 0.00 C ATOM 41 O ALA A 3 3.124 14.580 17.254 1.00 0.00 O ATOM 42 CB ALA A 3 3.607 17.295 16.032 1.00 0.00 C ATOM 0 H ALA A 3 1.348 15.327 15.603 1.00 0.00 H new ATOM 0 HA ALA A 3 3.885 15.933 14.381 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.668 17.335 16.279 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.352 18.137 15.388 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.019 17.348 16.948 1.00 0.00 H new ATOM 48 N LYS A 4 4.646 13.960 15.656 1.00 0.00 N ATOM 49 CA LYS A 4 5.142 12.657 16.159 1.00 0.00 C ATOM 50 C LYS A 4 5.900 11.854 15.087 1.00 0.00 C ATOM 51 O LYS A 4 7.041 11.482 15.358 1.00 0.00 O ATOM 52 CB LYS A 4 4.025 11.789 16.791 1.00 0.00 C ATOM 53 CG LYS A 4 4.015 11.906 18.319 1.00 0.00 C ATOM 54 CD LYS A 4 2.591 11.715 18.880 1.00 0.00 C ATOM 55 CE LYS A 4 2.502 12.270 20.300 1.00 0.00 C ATOM 56 NZ LYS A 4 2.584 13.750 20.275 1.00 0.00 N ATOM 0 H LYS A 4 5.135 14.226 14.801 1.00 0.00 H new ATOM 0 HA LYS A 4 5.849 12.912 16.948 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.057 12.097 16.396 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.169 10.747 16.506 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.682 11.159 18.749 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.398 12.883 18.615 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.869 12.221 18.239 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.331 10.656 18.879 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.566 11.958 20.763 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.310 11.864 20.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.377 14.064 20.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.735 14.073 19.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.697 14.153 20.640 1.00 0.00 H new ATOM 70 N PRO A 5 5.300 11.527 13.920 1.00 0.00 N ATOM 71 CA PRO A 5 5.973 10.769 12.867 1.00 0.00 C ATOM 72 C PRO A 5 6.972 11.657 12.099 1.00 0.00 C ATOM 73 O PRO A 5 6.757 12.023 10.946 1.00 0.00 O ATOM 74 CB PRO A 5 4.855 10.178 12.000 1.00 0.00 C ATOM 75 CG PRO A 5 3.659 11.106 12.205 1.00 0.00 C ATOM 76 CD PRO A 5 3.924 11.821 13.529 1.00 0.00 C ATOM 0 HA PRO A 5 6.590 9.960 13.258 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.149 10.139 10.951 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.619 9.158 12.303 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.569 11.818 11.385 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.726 10.543 12.242 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.778 12.896 13.420 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.227 11.480 14.295 1.00 0.00 H new ATOM 84 N GLU A 6 8.089 11.998 12.750 1.00 0.00 N ATOM 85 CA GLU A 6 9.176 12.788 12.174 1.00 0.00 C ATOM 86 C GLU A 6 10.081 11.924 11.269 1.00 0.00 C ATOM 87 O GLU A 6 11.246 11.671 11.569 1.00 0.00 O ATOM 88 CB GLU A 6 9.938 13.532 13.300 1.00 0.00 C ATOM 89 CG GLU A 6 9.739 15.055 13.208 1.00 0.00 C ATOM 90 CD GLU A 6 8.298 15.493 13.539 1.00 0.00 C ATOM 91 OE1 GLU A 6 7.801 15.158 14.641 1.00 0.00 O ATOM 92 OE2 GLU A 6 7.703 16.176 12.676 1.00 0.00 O ATOM 0 H GLU A 6 8.264 11.724 13.717 1.00 0.00 H new ATOM 0 HA GLU A 6 8.764 13.552 11.515 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.591 13.177 14.271 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.001 13.299 13.236 1.00 0.00 H new ATOM 0 HG2 GLU A 6 10.430 15.549 13.892 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.993 15.389 12.202 1.00 0.00 H new ATOM 99 N ALA A 7 9.523 11.438 10.152 1.00 0.00 N ATOM 100 CA ALA A 7 10.245 10.656 9.149 1.00 0.00 C ATOM 101 C ALA A 7 9.522 10.656 7.785 1.00 0.00 C ATOM 102 O ALA A 7 8.300 10.816 7.742 1.00 0.00 O ATOM 103 CB ALA A 7 10.425 9.226 9.679 1.00 0.00 C ATOM 0 H ALA A 7 8.540 11.582 9.920 1.00 0.00 H new ATOM 0 HA ALA A 7 11.220 11.113 8.979 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.962 8.630 8.942 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.993 9.251 10.609 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.447 8.781 9.863 1.00 0.00 H new ATOM 109 N PRO A 8 10.240 10.438 6.664 1.00 0.00 N ATOM 110 CA PRO A 8 9.637 10.319 5.343 1.00 0.00 C ATOM 111 C PRO A 8 8.918 8.969 5.177 1.00 0.00 C ATOM 112 O PRO A 8 9.510 7.900 5.340 1.00 0.00 O ATOM 113 CB PRO A 8 10.773 10.494 4.340 1.00 0.00 C ATOM 114 CG PRO A 8 12.046 10.133 5.109 1.00 0.00 C ATOM 115 CD PRO A 8 11.682 10.268 6.591 1.00 0.00 C ATOM 0 HA PRO A 8 8.869 11.076 5.186 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.638 9.845 3.475 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.815 11.517 3.967 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.371 9.119 4.876 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.867 10.800 4.844 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.994 9.383 7.146 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.193 11.121 7.037 1.00 0.00 H new ATOM 123 N GLY A 9 7.633 9.038 4.823 1.00 0.00 N ATOM 124 CA GLY A 9 6.769 7.886 4.575 1.00 0.00 C ATOM 125 C GLY A 9 5.351 8.345 4.249 1.00 0.00 C ATOM 126 O GLY A 9 4.906 8.215 3.107 1.00 0.00 O ATOM 0 H GLY A 9 7.151 9.928 4.697 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.166 7.297 3.749 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.756 7.238 5.451 1.00 0.00 H new ATOM 130 N GLU A 10 4.679 8.924 5.248 1.00 0.00 N ATOM 131 CA GLU A 10 3.318 9.451 5.133 1.00 0.00 C ATOM 132 C GLU A 10 3.080 10.608 6.119 1.00 0.00 C ATOM 133 O GLU A 10 3.119 10.416 7.335 1.00 0.00 O ATOM 134 CB GLU A 10 2.279 8.321 5.356 1.00 0.00 C ATOM 135 CG GLU A 10 1.433 8.054 4.103 1.00 0.00 C ATOM 136 CD GLU A 10 -0.002 7.682 4.481 1.00 0.00 C ATOM 137 OE1 GLU A 10 -0.197 6.543 4.956 1.00 0.00 O ATOM 138 OE2 GLU A 10 -0.883 8.550 4.295 1.00 0.00 O ATOM 0 H GLU A 10 5.076 9.042 6.180 1.00 0.00 H new ATOM 0 HA GLU A 10 3.195 9.844 4.124 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.796 7.406 5.644 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.623 8.591 6.184 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.428 8.940 3.468 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.881 7.248 3.522 1.00 0.00 H new ATOM 145 N ASP A 11 2.826 11.802 5.580 1.00 0.00 N ATOM 146 CA ASP A 11 2.564 13.049 6.294 1.00 0.00 C ATOM 147 C ASP A 11 1.166 13.573 5.961 1.00 0.00 C ATOM 148 O ASP A 11 0.976 14.357 5.037 1.00 0.00 O ATOM 149 CB ASP A 11 3.662 14.096 6.005 1.00 0.00 C ATOM 150 CG ASP A 11 3.996 14.327 4.516 1.00 0.00 C ATOM 151 OD1 ASP A 11 4.188 13.323 3.786 1.00 0.00 O ATOM 152 OD2 ASP A 11 4.145 15.515 4.124 1.00 0.00 O ATOM 0 H ASP A 11 2.796 11.930 4.568 1.00 0.00 H new ATOM 0 HA ASP A 11 2.592 12.849 7.365 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.354 15.047 6.440 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.573 13.790 6.519 1.00 0.00 H new ATOM 157 N ALA A 12 0.168 13.125 6.727 1.00 0.00 N ATOM 158 CA ALA A 12 -1.212 13.544 6.555 1.00 0.00 C ATOM 159 C ALA A 12 -1.932 13.516 7.925 1.00 0.00 C ATOM 160 O ALA A 12 -1.509 12.796 8.832 1.00 0.00 O ATOM 161 CB ALA A 12 -1.826 12.629 5.477 1.00 0.00 C ATOM 0 H ALA A 12 0.303 12.458 7.486 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.311 14.572 6.208 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.867 12.908 5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.270 12.740 4.546 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.776 11.592 5.808 1.00 0.00 H new ATOM 167 N SER A 13 -2.963 14.352 8.105 1.00 0.00 N ATOM 168 CA SER A 13 -3.748 14.401 9.351 1.00 0.00 C ATOM 169 C SER A 13 -5.080 13.651 9.174 1.00 0.00 C ATOM 170 O SER A 13 -5.636 13.672 8.080 1.00 0.00 O ATOM 171 CB SER A 13 -3.985 15.862 9.758 1.00 0.00 C ATOM 172 OG SER A 13 -4.137 15.967 11.158 1.00 0.00 O ATOM 0 H SER A 13 -3.278 15.013 7.395 1.00 0.00 H new ATOM 0 HA SER A 13 -3.190 13.908 10.147 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.147 16.477 9.430 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.876 16.245 9.260 1.00 0.00 H new ATOM 0 HG SER A 13 -4.286 16.905 11.402 1.00 0.00 H new ATOM 178 N PRO A 14 -5.625 12.974 10.204 1.00 0.00 N ATOM 179 CA PRO A 14 -6.939 12.353 10.102 1.00 0.00 C ATOM 180 C PRO A 14 -8.052 13.409 10.089 1.00 0.00 C ATOM 181 O PRO A 14 -7.772 14.599 9.976 1.00 0.00 O ATOM 182 CB PRO A 14 -7.013 11.378 11.275 1.00 0.00 C ATOM 183 CG PRO A 14 -6.068 11.963 12.323 1.00 0.00 C ATOM 184 CD PRO A 14 -5.106 12.856 11.555 1.00 0.00 C ATOM 0 HA PRO A 14 -7.084 11.815 9.165 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.030 11.297 11.659 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.704 10.376 10.978 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.618 12.533 13.072 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.533 11.174 12.852 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.030 13.836 12.026 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.104 12.427 11.547 1.00 0.00 H new ATOM 192 N GLU A 15 -9.308 12.962 10.179 1.00 0.00 N ATOM 193 CA GLU A 15 -10.515 13.795 10.144 1.00 0.00 C ATOM 194 C GLU A 15 -10.825 14.145 8.686 1.00 0.00 C ATOM 195 O GLU A 15 -10.135 14.935 8.058 1.00 0.00 O ATOM 196 CB GLU A 15 -10.449 15.032 11.069 1.00 0.00 C ATOM 197 CG GLU A 15 -9.851 14.731 12.458 1.00 0.00 C ATOM 198 CD GLU A 15 -10.653 15.373 13.594 1.00 0.00 C ATOM 199 OE1 GLU A 15 -10.776 16.621 13.588 1.00 0.00 O ATOM 200 OE2 GLU A 15 -11.147 14.583 14.440 1.00 0.00 O ATOM 0 H GLU A 15 -9.521 11.970 10.282 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.343 13.219 10.556 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.853 15.806 10.586 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -11.454 15.436 11.195 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.815 13.652 12.608 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.823 15.093 12.494 1.00 0.00 H new ATOM 207 N GLU A 16 -11.807 13.454 8.105 1.00 0.00 N ATOM 208 CA GLU A 16 -12.255 13.599 6.706 1.00 0.00 C ATOM 209 C GLU A 16 -11.279 12.957 5.709 1.00 0.00 C ATOM 210 O GLU A 16 -11.696 12.135 4.901 1.00 0.00 O ATOM 211 CB GLU A 16 -12.577 15.073 6.372 1.00 0.00 C ATOM 212 CG GLU A 16 -13.509 15.218 5.162 1.00 0.00 C ATOM 213 CD GLU A 16 -14.012 16.663 4.971 1.00 0.00 C ATOM 214 OE1 GLU A 16 -14.752 17.141 5.859 1.00 0.00 O ATOM 215 OE2 GLU A 16 -13.713 17.270 3.915 1.00 0.00 O ATOM 0 H GLU A 16 -12.339 12.746 8.612 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.186 13.042 6.601 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -13.039 15.545 7.239 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.648 15.608 6.175 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.983 14.898 4.262 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -14.364 14.553 5.285 1.00 0.00 H new ATOM 222 N LEU A 17 -9.978 13.245 5.804 1.00 0.00 N ATOM 223 CA LEU A 17 -8.930 12.622 5.002 1.00 0.00 C ATOM 224 C LEU A 17 -8.852 11.112 5.296 1.00 0.00 C ATOM 225 O LEU A 17 -9.100 10.300 4.408 1.00 0.00 O ATOM 226 CB LEU A 17 -7.626 13.391 5.230 1.00 0.00 C ATOM 227 CG LEU A 17 -6.330 12.571 5.154 1.00 0.00 C ATOM 228 CD1 LEU A 17 -6.200 11.606 3.959 1.00 0.00 C ATOM 229 CD2 LEU A 17 -5.124 13.508 5.202 1.00 0.00 C ATOM 0 H LEU A 17 -9.618 13.938 6.460 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.151 12.683 3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.568 14.192 4.493 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.675 13.864 6.211 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.367 11.917 6.025 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.244 11.085 4.015 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.012 10.880 3.988 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.251 12.171 3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.206 12.923 5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.165 14.197 4.359 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.139 14.073 6.134 1.00 0.00 H new ATOM 241 N SER A 18 -8.512 10.724 6.532 1.00 0.00 N ATOM 242 CA SER A 18 -8.422 9.295 6.872 1.00 0.00 C ATOM 243 C SER A 18 -9.777 8.600 6.743 1.00 0.00 C ATOM 244 O SER A 18 -9.808 7.391 6.645 1.00 0.00 O ATOM 245 CB SER A 18 -7.870 9.059 8.283 1.00 0.00 C ATOM 246 OG SER A 18 -6.790 8.146 8.262 1.00 0.00 O ATOM 0 H SER A 18 -8.299 11.362 7.299 1.00 0.00 H new ATOM 0 HA SER A 18 -7.724 8.865 6.154 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.541 10.006 8.711 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.662 8.676 8.927 1.00 0.00 H new ATOM 0 HG SER A 18 -6.455 8.014 9.174 1.00 0.00 H new ATOM 252 N ARG A 19 -10.878 9.361 6.665 1.00 0.00 N ATOM 253 CA ARG A 19 -12.209 8.861 6.376 1.00 0.00 C ATOM 254 C ARG A 19 -12.281 8.178 5.011 1.00 0.00 C ATOM 255 O ARG A 19 -13.050 7.250 4.855 1.00 0.00 O ATOM 256 CB ARG A 19 -13.226 10.012 6.491 1.00 0.00 C ATOM 257 CG ARG A 19 -14.525 9.596 7.189 1.00 0.00 C ATOM 258 CD ARG A 19 -15.729 9.547 6.240 1.00 0.00 C ATOM 259 NE ARG A 19 -16.825 8.757 6.830 1.00 0.00 N ATOM 260 CZ ARG A 19 -17.651 9.122 7.801 1.00 0.00 C ATOM 261 NH1 ARG A 19 -17.629 10.316 8.336 1.00 0.00 N ATOM 262 NH2 ARG A 19 -18.533 8.265 8.262 1.00 0.00 N ATOM 0 H ARG A 19 -10.855 10.371 6.807 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.458 8.096 7.111 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.772 10.837 7.041 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.459 10.384 5.493 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.388 8.615 7.644 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.736 10.295 7.998 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -16.075 10.559 6.031 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -15.430 9.109 5.288 1.00 0.00 H new ATOM 0 HE ARG A 19 -16.964 7.822 6.447 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -16.957 11.010 8.008 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -18.284 10.553 9.081 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -18.581 7.323 7.873 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -19.170 8.541 9.009 1.00 0.00 H new ATOM 276 N TYR A 20 -11.431 8.579 4.053 1.00 0.00 N ATOM 277 CA TYR A 20 -11.296 7.900 2.769 1.00 0.00 C ATOM 278 C TYR A 20 -10.602 6.551 2.962 1.00 0.00 C ATOM 279 O TYR A 20 -11.151 5.522 2.579 1.00 0.00 O ATOM 280 CB TYR A 20 -10.542 8.790 1.785 1.00 0.00 C ATOM 281 CG TYR A 20 -11.047 10.226 1.700 1.00 0.00 C ATOM 282 CD1 TYR A 20 -12.430 10.498 1.707 1.00 0.00 C ATOM 283 CD2 TYR A 20 -10.129 11.292 1.667 1.00 0.00 C ATOM 284 CE1 TYR A 20 -12.894 11.825 1.717 1.00 0.00 C ATOM 285 CE2 TYR A 20 -10.586 12.623 1.671 1.00 0.00 C ATOM 286 CZ TYR A 20 -11.969 12.894 1.706 1.00 0.00 C ATOM 287 OH TYR A 20 -12.417 14.177 1.751 1.00 0.00 O ATOM 0 H TYR A 20 -10.818 9.388 4.155 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.284 7.708 2.351 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.489 8.807 2.066 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -10.600 8.341 0.794 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -13.138 9.682 1.705 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.069 11.088 1.638 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.955 12.027 1.733 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.877 13.437 1.647 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.653 14.791 1.737 1.00 0.00 H new ATOM 297 N TYR A 21 -9.433 6.545 3.613 1.00 0.00 N ATOM 298 CA TYR A 21 -8.650 5.334 3.850 1.00 0.00 C ATOM 299 C TYR A 21 -9.403 4.344 4.738 1.00 0.00 C ATOM 300 O TYR A 21 -9.489 3.187 4.382 1.00 0.00 O ATOM 301 CB TYR A 21 -7.280 5.678 4.451 1.00 0.00 C ATOM 302 CG TYR A 21 -6.148 4.777 3.975 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.188 3.391 4.207 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.052 5.325 3.285 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.160 2.557 3.730 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.015 4.498 2.811 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.074 3.106 3.023 1.00 0.00 C ATOM 308 OH TYR A 21 -3.112 2.274 2.543 1.00 0.00 O ATOM 0 H TYR A 21 -9.003 7.389 3.992 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.488 4.852 2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.036 6.711 4.204 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.346 5.617 5.537 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.014 2.963 4.756 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.005 6.391 3.117 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.204 1.493 3.907 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.176 4.930 2.286 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.428 2.799 2.077 1.00 0.00 H new ATOM 318 N ALA A 22 -9.963 4.788 5.861 1.00 0.00 N ATOM 319 CA ALA A 22 -10.703 3.954 6.808 1.00 0.00 C ATOM 320 C ALA A 22 -11.969 3.332 6.180 1.00 0.00 C ATOM 321 O ALA A 22 -12.220 2.143 6.355 1.00 0.00 O ATOM 322 CB ALA A 22 -11.037 4.797 8.048 1.00 0.00 C ATOM 0 H ALA A 22 -9.914 5.766 6.146 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.077 3.110 7.099 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.589 4.188 8.764 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.114 5.150 8.508 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.645 5.652 7.754 1.00 0.00 H new ATOM 328 N SER A 23 -12.732 4.123 5.406 1.00 0.00 N ATOM 329 CA SER A 23 -13.902 3.660 4.659 1.00 0.00 C ATOM 330 C SER A 23 -13.504 2.676 3.554 1.00 0.00 C ATOM 331 O SER A 23 -14.037 1.571 3.492 1.00 0.00 O ATOM 332 CB SER A 23 -14.660 4.847 4.057 1.00 0.00 C ATOM 333 OG SER A 23 -15.967 4.510 3.637 1.00 0.00 O ATOM 0 H SER A 23 -12.545 5.118 5.284 1.00 0.00 H new ATOM 0 HA SER A 23 -14.556 3.140 5.359 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.716 5.647 4.795 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.100 5.236 3.207 1.00 0.00 H new ATOM 0 HG SER A 23 -16.405 5.303 3.263 1.00 0.00 H new ATOM 339 N LEU A 24 -12.527 3.037 2.709 1.00 0.00 N ATOM 340 CA LEU A 24 -12.005 2.160 1.657 1.00 0.00 C ATOM 341 C LEU A 24 -11.396 0.881 2.255 1.00 0.00 C ATOM 342 O LEU A 24 -11.603 -0.214 1.723 1.00 0.00 O ATOM 343 CB LEU A 24 -10.994 2.948 0.816 1.00 0.00 C ATOM 344 CG LEU A 24 -10.639 2.317 -0.550 1.00 0.00 C ATOM 345 CD1 LEU A 24 -11.672 2.695 -1.631 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.204 2.685 -0.971 1.00 0.00 C ATOM 0 H LEU A 24 -12.076 3.951 2.739 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.818 1.834 1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.391 3.949 0.644 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.077 3.064 1.394 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.678 1.233 -0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.392 2.235 -2.579 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.658 2.339 -1.332 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.697 3.778 -1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.979 2.229 -1.935 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.115 3.768 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.500 2.319 -0.223 1.00 0.00 H new ATOM 358 N ARG A 25 -10.731 1.001 3.414 1.00 0.00 N ATOM 359 CA ARG A 25 -10.203 -0.103 4.215 1.00 0.00 C ATOM 360 C ARG A 25 -11.297 -1.070 4.635 1.00 0.00 C ATOM 361 O ARG A 25 -11.013 -2.255 4.665 1.00 0.00 O ATOM 362 CB ARG A 25 -9.359 0.380 5.407 1.00 0.00 C ATOM 363 CG ARG A 25 -8.891 -0.759 6.326 1.00 0.00 C ATOM 364 CD ARG A 25 -7.659 -0.400 7.165 1.00 0.00 C ATOM 365 NE ARG A 25 -7.972 0.469 8.313 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.079 0.915 9.193 1.00 0.00 C ATOM 367 NH1 ARG A 25 -5.799 0.656 9.063 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.462 1.617 10.234 1.00 0.00 N ATOM 0 H ARG A 25 -10.541 1.911 3.833 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.521 -0.657 3.570 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.487 0.915 5.032 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.943 1.091 5.991 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.707 -1.036 6.993 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.665 -1.636 5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.195 -1.317 7.528 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.927 0.098 6.529 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.944 0.749 8.443 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.469 0.101 8.273 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.135 1.010 9.751 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.451 1.825 10.373 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.771 1.955 10.904 1.00 0.00 H new ATOM 382 N HIS A 26 -12.518 -0.605 4.899 1.00 0.00 N ATOM 383 CA HIS A 26 -13.631 -1.466 5.293 1.00 0.00 C ATOM 384 C HIS A 26 -13.910 -2.526 4.227 1.00 0.00 C ATOM 385 O HIS A 26 -13.798 -3.721 4.497 1.00 0.00 O ATOM 386 CB HIS A 26 -14.876 -0.617 5.574 1.00 0.00 C ATOM 387 CG HIS A 26 -15.938 -1.372 6.318 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.232 -1.236 7.653 1.00 0.00 N ATOM 389 CD2 HIS A 26 -16.770 -2.317 5.794 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.219 -2.105 7.930 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.585 -2.787 6.832 1.00 0.00 N ATOM 0 H HIS A 26 -12.763 0.384 4.845 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.359 -1.991 6.208 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.588 0.261 6.152 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.286 -0.257 4.630 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.796 -2.644 4.765 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -17.660 -2.238 8.907 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.309 -3.502 6.767 1.00 0.00 H new ATOM 398 N TYR A 27 -14.230 -2.093 3.004 1.00 0.00 N ATOM 399 CA TYR A 27 -14.421 -2.984 1.859 1.00 0.00 C ATOM 400 C TYR A 27 -13.190 -3.866 1.636 1.00 0.00 C ATOM 401 O TYR A 27 -13.314 -5.089 1.572 1.00 0.00 O ATOM 402 CB TYR A 27 -14.759 -2.162 0.612 1.00 0.00 C ATOM 403 CG TYR A 27 -15.180 -2.982 -0.596 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.534 -3.334 -0.785 1.00 0.00 C ATOM 405 CD2 TYR A 27 -14.214 -3.392 -1.538 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.918 -4.106 -1.900 1.00 0.00 C ATOM 407 CE2 TYR A 27 -14.596 -4.154 -2.659 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.943 -4.521 -2.837 1.00 0.00 C ATOM 409 OH TYR A 27 -16.293 -5.300 -3.897 1.00 0.00 O ATOM 0 H TYR A 27 -14.364 -1.107 2.781 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.258 -3.651 2.067 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.561 -1.466 0.859 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.889 -1.563 0.342 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -17.278 -3.011 -0.073 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -13.178 -3.121 -1.399 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.953 -4.380 -2.039 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.854 -4.457 -3.383 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.499 -5.490 -4.439 1.00 0.00 H new ATOM 419 N LEU A 28 -11.993 -3.279 1.612 1.00 0.00 N ATOM 420 CA LEU A 28 -10.734 -4.026 1.493 1.00 0.00 C ATOM 421 C LEU A 28 -10.528 -5.050 2.655 1.00 0.00 C ATOM 422 O LEU A 28 -9.814 -6.039 2.506 1.00 0.00 O ATOM 423 CB LEU A 28 -9.593 -3.032 1.176 1.00 0.00 C ATOM 424 CG LEU A 28 -8.389 -3.052 2.129 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.381 -4.129 1.707 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.657 -1.707 2.247 1.00 0.00 C ATOM 0 H LEU A 28 -11.866 -2.269 1.675 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.751 -4.707 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.234 -3.234 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.009 -2.024 1.171 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.808 -3.276 3.110 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.536 -4.126 2.395 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.863 -5.107 1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.027 -3.921 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.821 -1.807 2.939 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.284 -1.409 1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.346 -0.949 2.619 1.00 0.00 H new ATOM 438 N ASN A 29 -11.207 -4.890 3.792 1.00 0.00 N ATOM 439 CA ASN A 29 -11.155 -5.789 4.946 1.00 0.00 C ATOM 440 C ASN A 29 -11.982 -7.062 4.696 1.00 0.00 C ATOM 441 O ASN A 29 -11.477 -8.179 4.794 1.00 0.00 O ATOM 442 CB ASN A 29 -11.654 -5.058 6.205 1.00 0.00 C ATOM 443 CG ASN A 29 -10.873 -5.353 7.470 1.00 0.00 C ATOM 444 OD1 ASN A 29 -9.850 -6.010 7.489 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.342 -4.838 8.587 1.00 0.00 N ATOM 0 H ASN A 29 -11.833 -4.099 3.940 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.119 -6.091 5.099 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.623 -3.984 6.019 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.698 -5.323 6.371 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.847 -4.990 9.466 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.200 -4.287 8.574 1.00 0.00 H new ATOM 452 N LEU A 30 -13.266 -6.902 4.356 1.00 0.00 N ATOM 453 CA LEU A 30 -14.121 -8.042 4.024 1.00 0.00 C ATOM 454 C LEU A 30 -13.726 -8.732 2.709 1.00 0.00 C ATOM 455 O LEU A 30 -14.049 -9.901 2.513 1.00 0.00 O ATOM 456 CB LEU A 30 -15.609 -7.671 4.134 1.00 0.00 C ATOM 457 CG LEU A 30 -16.067 -6.460 3.301 1.00 0.00 C ATOM 458 CD1 LEU A 30 -17.109 -6.844 2.250 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.646 -5.368 4.203 1.00 0.00 C ATOM 0 H LEU A 30 -13.733 -5.996 4.304 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.950 -8.813 4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.201 -8.536 3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.837 -7.473 5.181 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.182 -6.084 2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.402 -5.958 1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.684 -7.582 1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.985 -7.266 2.743 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.963 -4.522 3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.503 -5.763 4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -15.885 -5.040 4.911 1.00 0.00 H new ATOM 471 N VAL A 31 -12.948 -8.042 1.871 1.00 0.00 N ATOM 472 CA VAL A 31 -12.342 -8.560 0.641 1.00 0.00 C ATOM 473 C VAL A 31 -11.040 -9.316 0.892 1.00 0.00 C ATOM 474 O VAL A 31 -10.773 -10.315 0.233 1.00 0.00 O ATOM 475 CB VAL A 31 -12.162 -7.424 -0.363 1.00 0.00 C ATOM 476 CG1 VAL A 31 -11.328 -7.784 -1.601 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.524 -6.910 -0.841 1.00 0.00 C ATOM 0 H VAL A 31 -12.713 -7.064 2.039 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.024 -9.297 0.218 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.611 -6.660 0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.255 -6.916 -2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.329 -8.089 -1.290 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.807 -8.603 -2.137 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -13.377 -6.101 -1.556 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -14.072 -7.722 -1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -14.094 -6.541 0.012 1.00 0.00 H new ATOM 487 N THR A 32 -10.227 -8.874 1.855 1.00 0.00 N ATOM 488 CA THR A 32 -9.009 -9.579 2.245 1.00 0.00 C ATOM 489 C THR A 32 -9.341 -10.867 2.970 1.00 0.00 C ATOM 490 O THR A 32 -8.804 -11.898 2.580 1.00 0.00 O ATOM 491 CB THR A 32 -8.048 -8.721 3.067 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.697 -7.938 4.029 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.251 -7.774 2.175 1.00 0.00 C ATOM 0 H THR A 32 -10.397 -8.018 2.384 1.00 0.00 H new ATOM 0 HA THR A 32 -8.485 -9.818 1.320 1.00 0.00 H new ATOM 0 HB THR A 32 -7.392 -9.433 3.568 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.003 -7.103 3.618 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.576 -7.177 2.789 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.671 -8.353 1.456 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.935 -7.114 1.642 1.00 0.00 H new ATOM 501 N ARG A 33 -10.267 -10.849 3.949 1.00 0.00 N ATOM 502 CA ARG A 33 -10.672 -12.028 4.739 1.00 0.00 C ATOM 503 C ARG A 33 -10.897 -13.283 3.898 1.00 0.00 C ATOM 504 O ARG A 33 -10.451 -14.359 4.294 1.00 0.00 O ATOM 505 CB ARG A 33 -11.941 -11.762 5.563 1.00 0.00 C ATOM 506 CG ARG A 33 -11.653 -10.951 6.829 1.00 0.00 C ATOM 507 CD ARG A 33 -12.885 -10.965 7.741 1.00 0.00 C ATOM 508 NE ARG A 33 -12.754 -9.966 8.813 1.00 0.00 N ATOM 509 CZ ARG A 33 -13.040 -8.676 8.722 1.00 0.00 C ATOM 510 NH1 ARG A 33 -13.531 -8.148 7.623 1.00 0.00 N ATOM 511 NH2 ARG A 33 -12.824 -7.877 9.740 1.00 0.00 N ATOM 0 H ARG A 33 -10.763 -9.999 4.217 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.827 -12.210 5.403 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -12.665 -11.227 4.948 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.398 -12.712 5.839 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.795 -11.370 7.354 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.395 -9.925 6.565 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.780 -10.759 7.154 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -13.010 -11.957 8.176 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.410 -10.299 9.713 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.703 -8.736 6.807 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.740 -7.150 7.586 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.434 -8.249 10.606 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.046 -6.884 9.665 1.00 0.00 H new ATOM 525 N GLN A 34 -11.544 -13.138 2.734 1.00 0.00 N ATOM 526 CA GLN A 34 -11.760 -14.206 1.749 1.00 0.00 C ATOM 527 C GLN A 34 -10.484 -15.011 1.439 1.00 0.00 C ATOM 528 O GLN A 34 -10.565 -16.230 1.279 1.00 0.00 O ATOM 529 CB GLN A 34 -12.300 -13.593 0.446 1.00 0.00 C ATOM 530 CG GLN A 34 -13.763 -13.134 0.550 1.00 0.00 C ATOM 531 CD GLN A 34 -14.257 -12.610 -0.797 1.00 0.00 C ATOM 532 OE1 GLN A 34 -14.314 -11.419 -1.057 1.00 0.00 O ATOM 533 NE2 GLN A 34 -14.623 -13.496 -1.709 1.00 0.00 N ATOM 0 H GLN A 34 -11.944 -12.246 2.443 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.479 -14.900 2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.678 -12.742 0.168 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.213 -14.326 -0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.389 -13.965 0.875 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -13.852 -12.353 1.305 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.578 -14.493 -1.498 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.950 -13.182 -2.623 1.00 0.00 H new ATOM 542 N ARG A 35 -9.324 -14.348 1.378 1.00 0.00 N ATOM 543 CA ARG A 35 -7.988 -14.943 1.251 1.00 0.00 C ATOM 544 C ARG A 35 -6.957 -14.173 2.084 1.00 0.00 C ATOM 545 O ARG A 35 -6.019 -13.569 1.554 1.00 0.00 O ATOM 546 CB ARG A 35 -7.582 -15.045 -0.229 1.00 0.00 C ATOM 547 CG ARG A 35 -8.189 -16.272 -0.928 1.00 0.00 C ATOM 548 CD ARG A 35 -7.308 -16.673 -2.128 1.00 0.00 C ATOM 549 NE ARG A 35 -8.074 -16.867 -3.373 1.00 0.00 N ATOM 550 CZ ARG A 35 -8.692 -15.924 -4.077 1.00 0.00 C ATOM 551 NH1 ARG A 35 -8.748 -14.673 -3.675 1.00 0.00 N ATOM 552 NH2 ARG A 35 -9.266 -16.219 -5.217 1.00 0.00 N ATOM 0 H ARG A 35 -9.289 -13.329 1.418 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.020 -15.956 1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.898 -14.142 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.495 -15.092 -0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.265 -17.102 -0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.201 -16.047 -1.266 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.554 -15.903 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.777 -17.594 -1.889 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.136 -17.821 -3.730 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.308 -14.399 -2.796 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.231 -13.976 -4.242 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.240 -17.176 -5.568 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.739 -15.491 -5.753 1.00 0.00 H new ATOM 566 N TYR A 36 -7.111 -14.243 3.406 1.00 0.00 N ATOM 567 CA TYR A 36 -6.187 -13.668 4.387 1.00 0.00 C ATOM 568 C TYR A 36 -5.478 -14.793 5.161 1.00 0.00 C ATOM 569 O TYR A 36 -5.565 -14.928 6.373 1.00 0.00 O ATOM 570 CB TYR A 36 -6.958 -12.668 5.262 1.00 0.00 C ATOM 571 CG TYR A 36 -6.136 -11.954 6.317 1.00 0.00 C ATOM 572 CD1 TYR A 36 -5.140 -11.036 5.941 1.00 0.00 C ATOM 573 CD2 TYR A 36 -6.378 -12.210 7.679 1.00 0.00 C ATOM 574 CE1 TYR A 36 -4.380 -10.379 6.927 1.00 0.00 C ATOM 575 CE2 TYR A 36 -5.621 -11.562 8.669 1.00 0.00 C ATOM 576 CZ TYR A 36 -4.619 -10.636 8.293 1.00 0.00 C ATOM 577 OH TYR A 36 -3.897 -9.999 9.253 1.00 0.00 O ATOM 0 H TYR A 36 -7.905 -14.715 3.838 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.387 -13.105 3.907 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.413 -11.920 4.613 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -7.772 -13.198 5.757 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.958 -10.835 4.896 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.150 -12.909 7.965 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.612 -9.677 6.637 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.803 -11.770 9.713 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.196 -10.296 10.138 1.00 0.00 H new HETATM 587 N NH2 A 37 -4.788 -15.682 4.469 1.00 0.00 N TER 590 NH2 A 37