USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 340 hydrogens (4 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 NoAdj-H: B 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD NoAdj-H: B 206 SEP H : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: B 205 HIS : no HD1:sc= 0.628 K(o=1.5,f=-2.6) USER MOD Set 1.2: B 209 SER OG : rot -112:sc= 0.913 USER MOD Set 2.1: A 191 ASN : amide:sc= -2.86! K(o=-2.8!,f=1.1) USER MOD Set 2.2: A 198 THR OG1 : rot -140:sc= 0.0771 USER MOD Single : A 179 MET CE :methyl -145:sc= -0.323 (180deg=-0.672) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot -160:sc= -2.33! USER MOD Single : A 183 SER OG : rot -31:sc= 0.149 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= -0.547 K(o=-0.55,f=-4.6!) USER MOD Single : A 188 TYR OH : rot 100:sc= -0.102 USER MOD Single : A 192 HIS : no HD1:sc= -0.333 K(o=-0.33,f=-7.2!) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 196 THR OG1 : rot 135:sc= 1.25 USER MOD Single : A 197 THR OG1 : rot 29:sc= 0.209 USER MOD Single : A 200 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.56) USER MOD Single : A 204 LYS NZ :NH3+ -170:sc= -0.0174 (180deg=-0.114) USER MOD Single : B 201 SER OG : rot -36:sc= 0.282 USER MOD Single : B 202 THR OG1 : rot -153:sc= 1.27 USER MOD Single : B 203 TYR OH : rot 34:sc=-0.00878 USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 16.099 3.667 -3.153 1.00 15.00 N ATOM 2 CA ASP A 170 14.965 2.716 -3.260 1.00 15.00 C ATOM 3 C ASP A 170 14.356 2.420 -1.894 1.00 15.00 C ATOM 4 O ASP A 170 13.306 1.792 -1.803 1.00 15.00 O ATOM 5 CB ASP A 170 15.410 1.412 -3.930 1.00 15.00 C ATOM 6 CG ASP A 170 15.730 1.601 -5.397 1.00 15.00 C ATOM 7 OD1 ASP A 170 16.853 2.046 -5.710 1.00 15.00 O ATOM 8 OD2 ASP A 170 14.855 1.327 -6.246 1.00 15.00 O1- ATOM 0 HA ASP A 170 14.201 3.187 -3.879 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.289 1.023 -3.416 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.623 0.665 -3.825 1.00 15.00 H new ATOM 15 N VAL A 171 15.016 2.854 -0.826 1.00 15.00 N ATOM 16 CA VAL A 171 14.457 2.712 0.516 1.00 15.00 C ATOM 17 C VAL A 171 13.164 3.527 0.679 1.00 15.00 C ATOM 18 O VAL A 171 12.160 2.988 1.140 1.00 15.00 O ATOM 19 CB VAL A 171 15.472 3.111 1.612 1.00 15.00 C ATOM 20 CG1 VAL A 171 14.820 3.119 2.988 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.656 2.163 1.602 1.00 15.00 C ATOM 0 H VAL A 171 15.931 3.304 -0.861 1.00 15.00 H new ATOM 0 HA VAL A 171 14.221 1.655 0.640 1.00 15.00 H new ATOM 0 HB VAL A 171 15.822 4.120 1.396 1.00 15.00 H new ATOM 0 HG11 VAL A 171 15.558 3.403 3.739 1.00 15.00 H new ATOM 0 HG12 VAL A 171 13.999 3.835 2.997 1.00 15.00 H new ATOM 0 HG13 VAL A 171 14.436 2.124 3.215 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.363 2.455 2.379 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.310 1.147 1.790 1.00 15.00 H new ATOM 0 HG23 VAL A 171 17.147 2.205 0.630 1.00 15.00 H new ATOM 31 N PRO A 172 13.159 4.832 0.305 1.00 15.00 N ATOM 32 CA PRO A 172 11.961 5.688 0.395 1.00 15.00 C ATOM 33 C PRO A 172 10.745 5.142 -0.357 1.00 15.00 C ATOM 34 O PRO A 172 9.644 5.684 -0.239 1.00 15.00 O ATOM 35 CB PRO A 172 12.408 7.013 -0.223 1.00 15.00 C ATOM 36 CG PRO A 172 13.884 7.028 -0.048 1.00 15.00 C ATOM 37 CD PRO A 172 14.323 5.601 -0.185 1.00 15.00 C ATOM 0 HA PRO A 172 11.626 5.764 1.429 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.133 7.072 -1.276 1.00 15.00 H new ATOM 0 HB3 PRO A 172 11.941 7.861 0.277 1.00 15.00 H new ATOM 0 HG2 PRO A 172 14.361 7.658 -0.799 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.159 7.430 0.927 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.562 5.352 -1.219 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.216 5.397 0.406 1.00 15.00 H new ATOM 45 N LEU A 173 10.946 4.102 -1.156 1.00 15.00 N ATOM 46 CA LEU A 173 9.845 3.452 -1.845 1.00 15.00 C ATOM 47 C LEU A 173 10.138 1.960 -1.995 1.00 15.00 C ATOM 48 O LEU A 173 10.831 1.546 -2.924 1.00 15.00 O ATOM 49 CB LEU A 173 9.606 4.101 -3.218 1.00 15.00 C ATOM 50 CG LEU A 173 8.157 4.068 -3.728 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.688 2.642 -3.980 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.239 4.765 -2.735 1.00 15.00 C ATOM 0 H LEU A 173 11.862 3.693 -1.341 1.00 15.00 H new ATOM 0 HA LEU A 173 8.937 3.574 -1.254 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.931 5.140 -3.169 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.241 3.602 -3.950 1.00 15.00 H new ATOM 0 HG LEU A 173 8.120 4.599 -4.679 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.659 2.656 -4.340 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.328 2.175 -4.729 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.740 2.072 -3.052 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.214 4.737 -3.105 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.291 4.257 -1.772 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.553 5.802 -2.615 1.00 15.00 H new ATOM 64 N PRO A 174 9.658 1.146 -1.041 1.00 15.00 N ATOM 65 CA PRO A 174 9.880 -0.306 -1.042 1.00 15.00 C ATOM 66 C PRO A 174 9.344 -0.960 -2.319 1.00 15.00 C ATOM 67 O PRO A 174 8.209 -0.712 -2.736 1.00 15.00 O ATOM 68 CB PRO A 174 9.139 -0.787 0.223 1.00 15.00 C ATOM 69 CG PRO A 174 9.013 0.428 1.074 1.00 15.00 C ATOM 70 CD PRO A 174 8.863 1.576 0.120 1.00 15.00 C ATOM 0 HA PRO A 174 10.936 -0.575 -1.028 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.161 -1.200 -0.024 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.697 -1.572 0.734 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.151 0.354 1.737 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.891 0.556 1.706 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.820 1.746 -0.146 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.240 2.506 0.545 1.00 15.00 H new ATOM 78 N ALA A 175 10.161 -1.816 -2.925 1.00 15.00 N ATOM 79 CA ALA A 175 9.878 -2.335 -4.260 1.00 15.00 C ATOM 80 C ALA A 175 9.054 -3.614 -4.212 1.00 15.00 C ATOM 81 O ALA A 175 8.442 -4.004 -5.206 1.00 15.00 O ATOM 82 CB ALA A 175 11.176 -2.567 -5.019 1.00 15.00 C ATOM 0 H ALA A 175 11.026 -2.166 -2.512 1.00 15.00 H new ATOM 0 HA ALA A 175 9.284 -1.587 -4.785 1.00 15.00 H new ATOM 0 HB1 ALA A 175 10.952 -2.954 -6.013 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.718 -1.625 -5.110 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.790 -3.288 -4.479 1.00 15.00 H new ATOM 88 N GLY A 176 9.024 -4.260 -3.061 1.00 15.00 N ATOM 89 CA GLY A 176 8.150 -5.405 -2.887 1.00 15.00 C ATOM 90 C GLY A 176 6.749 -4.967 -2.513 1.00 15.00 C ATOM 91 O GLY A 176 5.910 -5.778 -2.112 1.00 15.00 O ATOM 0 H GLY A 176 9.585 -4.017 -2.245 1.00 15.00 H new ATOM 0 HA2 GLY A 176 8.119 -5.987 -3.808 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.550 -6.058 -2.111 1.00 15.00 H new ATOM 95 N TRP A 177 6.500 -3.674 -2.659 1.00 15.00 N ATOM 96 CA TRP A 177 5.260 -3.063 -2.221 1.00 15.00 C ATOM 97 C TRP A 177 4.562 -2.367 -3.382 1.00 15.00 C ATOM 98 O TRP A 177 5.168 -2.118 -4.423 1.00 15.00 O ATOM 99 CB TRP A 177 5.551 -2.063 -1.100 1.00 15.00 C ATOM 100 CG TRP A 177 6.129 -2.703 0.128 1.00 15.00 C ATOM 101 CD1 TRP A 177 7.316 -3.372 0.227 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.555 -2.721 1.433 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.505 -3.819 1.508 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.441 -3.431 2.268 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.378 -2.210 1.979 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.186 -3.642 3.612 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.128 -2.417 3.319 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.030 -3.129 4.119 1.00 15.00 C ATOM 0 H TRP A 177 7.156 -3.020 -3.086 1.00 15.00 H new ATOM 0 HA TRP A 177 4.596 -3.842 -1.846 1.00 15.00 H new ATOM 0 HB2 TRP A 177 6.244 -1.306 -1.468 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.628 -1.548 -0.833 1.00 15.00 H new ATOM 0 HD1 TRP A 177 8.007 -3.526 -0.589 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.308 -4.353 1.839 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.677 -1.664 1.365 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.876 -4.192 4.235 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.223 -2.024 3.758 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.804 -3.275 5.165 1.00 15.00 H new ATOM 119 N GLU A 178 3.290 -2.059 -3.193 1.00 15.00 N ATOM 120 CA GLU A 178 2.487 -1.427 -4.232 1.00 15.00 C ATOM 121 C GLU A 178 1.944 -0.088 -3.749 1.00 15.00 C ATOM 122 O GLU A 178 1.534 0.041 -2.595 1.00 15.00 O ATOM 123 CB GLU A 178 1.326 -2.343 -4.623 1.00 15.00 C ATOM 124 CG GLU A 178 0.489 -1.809 -5.772 1.00 15.00 C ATOM 125 CD GLU A 178 1.312 -1.568 -7.019 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.514 -2.527 -7.789 1.00 15.00 O ATOM 127 OE2 GLU A 178 1.770 -0.423 -7.223 1.00 15.00 O1- ATOM 0 H GLU A 178 2.786 -2.237 -2.324 1.00 15.00 H new ATOM 0 HA GLU A 178 3.121 -1.254 -5.102 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.722 -3.321 -4.897 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.683 -2.492 -3.755 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.309 -2.517 -5.997 1.00 15.00 H new ATOM 0 HG3 GLU A 178 0.012 -0.877 -5.469 1.00 15.00 H new ATOM 134 N MET A 179 1.904 0.889 -4.647 1.00 15.00 N ATOM 135 CA MET A 179 1.386 2.204 -4.308 1.00 15.00 C ATOM 136 C MET A 179 -0.104 2.270 -4.574 1.00 15.00 C ATOM 137 O MET A 179 -0.540 2.282 -5.728 1.00 15.00 O ATOM 138 CB MET A 179 2.059 3.312 -5.121 1.00 15.00 C ATOM 139 CG MET A 179 3.549 3.456 -4.895 1.00 15.00 C ATOM 140 SD MET A 179 3.955 4.018 -3.233 1.00 15.00 S ATOM 141 CE MET A 179 3.403 5.719 -3.322 1.00 15.00 C ATOM 0 H MET A 179 2.223 0.794 -5.611 1.00 15.00 H new ATOM 0 HA MET A 179 1.597 2.358 -3.250 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.884 3.122 -6.180 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.577 4.260 -4.883 1.00 15.00 H new ATOM 0 HG2 MET A 179 4.033 2.497 -5.077 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.955 4.161 -5.621 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.066 6.348 -2.729 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.418 6.053 -4.360 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.388 5.793 -2.932 1.00 15.00 H new ATOM 151 N ALA A 180 -0.888 2.291 -3.520 1.00 15.00 N ATOM 152 CA ALA A 180 -2.303 2.538 -3.659 1.00 15.00 C ATOM 153 C ALA A 180 -2.642 3.874 -3.026 1.00 15.00 C ATOM 154 O ALA A 180 -2.933 3.963 -1.831 1.00 15.00 O ATOM 155 CB ALA A 180 -3.118 1.412 -3.053 1.00 15.00 C ATOM 0 H ALA A 180 -0.571 2.141 -2.562 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.558 2.576 -4.718 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.180 1.626 -3.173 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -2.877 0.476 -3.558 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -2.883 1.323 -1.992 1.00 15.00 H new ATOM 161 N LYS A 181 -2.568 4.915 -3.834 1.00 15.00 N ATOM 162 CA LYS A 181 -2.810 6.264 -3.366 1.00 15.00 C ATOM 163 C LYS A 181 -4.196 6.716 -3.794 1.00 15.00 C ATOM 164 O LYS A 181 -4.466 6.859 -4.989 1.00 15.00 O ATOM 165 CB LYS A 181 -1.744 7.225 -3.910 1.00 15.00 C ATOM 166 CG LYS A 181 -0.324 6.917 -3.440 1.00 15.00 C ATOM 167 CD LYS A 181 0.637 8.042 -3.806 1.00 15.00 C ATOM 168 CE LYS A 181 0.177 9.386 -3.249 1.00 15.00 C ATOM 169 NZ LYS A 181 1.140 10.477 -3.560 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.340 4.849 -4.826 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.753 6.273 -2.278 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.768 7.197 -4.999 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.001 8.241 -3.611 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.320 6.770 -2.360 1.00 15.00 H new ATOM 0 HG3 LYS A 181 0.016 5.984 -3.890 1.00 15.00 H new ATOM 0 HD2 LYS A 181 1.630 7.810 -3.422 1.00 15.00 H new ATOM 0 HD3 LYS A 181 0.722 8.108 -4.891 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.800 9.635 -3.664 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.054 9.308 -2.169 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.790 11.373 -3.164 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 2.066 10.252 -3.143 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 1.238 10.570 -4.591 1.00 15.00 H new ATOM 183 N THR A 182 -5.075 6.910 -2.828 1.00 15.00 N ATOM 184 CA THR A 182 -6.438 7.311 -3.112 1.00 15.00 C ATOM 185 C THR A 182 -6.618 8.816 -2.912 1.00 15.00 C ATOM 186 O THR A 182 -6.089 9.402 -1.963 1.00 15.00 O ATOM 187 CB THR A 182 -7.430 6.518 -2.246 1.00 15.00 C ATOM 188 OG1 THR A 182 -6.713 5.665 -1.343 1.00 15.00 O ATOM 189 CG2 THR A 182 -8.332 5.666 -3.119 1.00 15.00 C ATOM 0 H THR A 182 -4.867 6.795 -1.836 1.00 15.00 H new ATOM 0 HA THR A 182 -6.647 7.086 -4.158 1.00 15.00 H new ATOM 0 HB THR A 182 -8.039 7.226 -1.683 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.305 4.950 -1.028 1.00 15.00 H new ATOM 0 HG21 THR A 182 -9.028 5.111 -2.490 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.891 6.308 -3.800 1.00 15.00 H new ATOM 0 HG23 THR A 182 -7.726 4.966 -3.695 1.00 15.00 H new ATOM 197 N SER A 183 -7.379 9.426 -3.812 1.00 15.00 N ATOM 198 CA SER A 183 -7.424 10.876 -3.942 1.00 15.00 C ATOM 199 C SER A 183 -8.300 11.547 -2.880 1.00 15.00 C ATOM 200 O SER A 183 -8.235 12.764 -2.704 1.00 15.00 O ATOM 201 CB SER A 183 -7.919 11.240 -5.349 1.00 15.00 C ATOM 202 OG SER A 183 -7.800 12.631 -5.604 1.00 15.00 O ATOM 0 H SER A 183 -7.981 8.931 -4.470 1.00 15.00 H new ATOM 0 HA SER A 183 -6.413 11.251 -3.785 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.347 10.684 -6.091 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.961 10.938 -5.458 1.00 15.00 H new ATOM 0 HG SER A 183 -7.917 13.128 -4.768 1.00 15.00 H new ATOM 208 N SER A 184 -9.135 10.781 -2.193 1.00 15.00 N ATOM 209 CA SER A 184 -10.020 11.357 -1.183 1.00 15.00 C ATOM 210 C SER A 184 -9.295 11.546 0.148 1.00 15.00 C ATOM 211 O SER A 184 -9.785 12.238 1.042 1.00 15.00 O ATOM 212 CB SER A 184 -11.267 10.492 -1.003 1.00 15.00 C ATOM 213 OG SER A 184 -11.954 10.336 -2.235 1.00 15.00 O ATOM 0 H SER A 184 -9.221 9.772 -2.312 1.00 15.00 H new ATOM 0 HA SER A 184 -10.331 12.341 -1.534 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.984 9.514 -0.613 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.929 10.949 -0.268 1.00 15.00 H new ATOM 0 HG SER A 184 -12.748 9.778 -2.098 1.00 15.00 H new ATOM 219 N GLY A 185 -8.141 10.908 0.281 1.00 15.00 N ATOM 220 CA GLY A 185 -7.346 11.060 1.488 1.00 15.00 C ATOM 221 C GLY A 185 -6.983 9.735 2.130 1.00 15.00 C ATOM 222 O GLY A 185 -7.104 9.575 3.347 1.00 15.00 O ATOM 0 H GLY A 185 -7.739 10.288 -0.423 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.432 11.604 1.248 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.898 11.666 2.206 1.00 15.00 H new ATOM 226 N GLN A 186 -6.535 8.785 1.321 1.00 15.00 N ATOM 227 CA GLN A 186 -6.114 7.486 1.823 1.00 15.00 C ATOM 228 C GLN A 186 -4.815 7.079 1.145 1.00 15.00 C ATOM 229 O GLN A 186 -4.668 7.217 -0.069 1.00 15.00 O ATOM 230 CB GLN A 186 -7.178 6.408 1.567 1.00 15.00 C ATOM 231 CG GLN A 186 -8.529 6.679 2.211 1.00 15.00 C ATOM 232 CD GLN A 186 -9.582 7.096 1.205 1.00 15.00 C ATOM 233 OE1 GLN A 186 -9.774 8.283 0.943 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.265 6.119 0.626 1.00 15.00 N ATOM 0 H GLN A 186 -6.454 8.891 0.310 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.970 7.572 2.900 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.318 6.305 0.491 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.802 5.452 1.933 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.865 5.783 2.732 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.419 7.462 2.961 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -10.074 5.148 0.872 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.982 6.338 -0.066 1.00 15.00 H new ATOM 243 N ARG A 187 -3.872 6.585 1.926 1.00 15.00 N ATOM 244 CA ARG A 187 -2.631 6.080 1.372 1.00 15.00 C ATOM 245 C ARG A 187 -2.271 4.738 2.015 1.00 15.00 C ATOM 246 O ARG A 187 -1.846 4.687 3.170 1.00 15.00 O ATOM 247 CB ARG A 187 -1.494 7.100 1.549 1.00 15.00 C ATOM 248 CG ARG A 187 -1.231 7.512 2.991 1.00 15.00 C ATOM 249 CD ARG A 187 -0.067 8.487 3.086 1.00 15.00 C ATOM 250 NE ARG A 187 1.148 7.958 2.456 1.00 15.00 N ATOM 251 CZ ARG A 187 2.354 8.519 2.565 1.00 15.00 C ATOM 252 NH1 ARG A 187 2.538 9.571 3.349 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 3.388 8.013 1.902 1.00 15.00 N ATOM 0 H ARG A 187 -3.942 6.523 2.942 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.769 5.922 0.302 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.579 6.680 1.132 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.729 7.991 0.967 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.127 7.971 3.409 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.016 6.627 3.590 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.342 9.427 2.609 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.135 8.709 4.134 1.00 15.00 H new ATOM 0 HE ARG A 187 1.066 7.107 1.899 1.00 15.00 H new ATOM 0 HH11 ARG A 187 1.755 9.958 3.875 1.00 15.00 H new ATOM 0 HH12 ARG A 187 3.463 9.994 3.427 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.261 7.194 1.308 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.309 8.444 1.987 1.00 15.00 H new ATOM 267 N TYR A 188 -2.486 3.647 1.293 1.00 15.00 N ATOM 268 CA TYR A 188 -2.153 2.337 1.815 1.00 15.00 C ATOM 269 C TYR A 188 -1.264 1.601 0.826 1.00 15.00 C ATOM 270 O TYR A 188 -1.479 1.657 -0.385 1.00 15.00 O ATOM 271 CB TYR A 188 -3.425 1.527 2.132 1.00 15.00 C ATOM 272 CG TYR A 188 -4.258 1.125 0.925 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.255 1.958 0.426 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.049 -0.097 0.292 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.016 1.584 -0.668 1.00 15.00 C ATOM 276 CE2 TYR A 188 -4.805 -0.476 -0.800 1.00 15.00 C ATOM 277 CZ TYR A 188 -5.785 0.367 -1.278 1.00 15.00 C ATOM 278 OH TYR A 188 -6.540 -0.014 -2.364 1.00 15.00 O ATOM 0 H TYR A 188 -2.885 3.646 0.354 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.607 2.460 2.750 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.136 0.624 2.670 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.050 2.113 2.805 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.438 2.911 0.900 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -3.282 -0.761 0.662 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.787 2.241 -1.043 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -4.629 -1.429 -1.277 1.00 15.00 H new ATOM 0 HH TYR A 188 -6.036 0.152 -3.188 1.00 15.00 H new ATOM 288 N PHE A 189 -0.268 0.912 1.344 1.00 15.00 N ATOM 289 CA PHE A 189 0.683 0.214 0.503 1.00 15.00 C ATOM 290 C PHE A 189 0.477 -1.290 0.618 1.00 15.00 C ATOM 291 O PHE A 189 0.316 -1.827 1.715 1.00 15.00 O ATOM 292 CB PHE A 189 2.119 0.604 0.881 1.00 15.00 C ATOM 293 CG PHE A 189 2.419 2.067 0.653 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.774 2.763 -0.362 1.00 15.00 C ATOM 295 CD2 PHE A 189 3.330 2.750 1.453 1.00 15.00 C ATOM 296 CE1 PHE A 189 2.031 4.103 -0.578 1.00 15.00 C ATOM 297 CE2 PHE A 189 3.587 4.093 1.239 1.00 15.00 C ATOM 298 CZ PHE A 189 2.937 4.768 0.223 1.00 15.00 C ATOM 0 H PHE A 189 -0.096 0.820 2.345 1.00 15.00 H new ATOM 0 HA PHE A 189 0.518 0.504 -0.535 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.289 0.364 1.931 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.817 0.002 0.299 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.062 2.249 -0.991 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.841 2.227 2.248 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.524 4.630 -1.373 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.296 4.614 1.866 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.138 5.816 0.056 1.00 15.00 H new ATOM 308 N LEU A 190 0.488 -1.969 -0.519 1.00 15.00 N ATOM 309 CA LEU A 190 0.309 -3.411 -0.537 1.00 15.00 C ATOM 310 C LEU A 190 1.643 -4.124 -0.422 1.00 15.00 C ATOM 311 O LEU A 190 2.637 -3.672 -0.978 1.00 15.00 O ATOM 312 CB LEU A 190 -0.336 -3.880 -1.845 1.00 15.00 C ATOM 313 CG LEU A 190 -1.857 -3.951 -1.882 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.283 -4.890 -3.002 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.420 -4.417 -0.550 1.00 15.00 C ATOM 0 H LEU A 190 0.619 -1.546 -1.438 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.334 -3.650 0.310 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.009 -3.212 -2.642 1.00 15.00 H new ATOM 0 HB3 LEU A 190 0.055 -4.870 -2.079 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.253 -2.953 -2.070 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.371 -4.947 -3.035 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -1.910 -4.513 -3.954 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.874 -5.884 -2.819 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.508 -4.457 -0.609 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.032 -5.409 -0.318 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.125 -3.720 0.234 1.00 15.00 H new ATOM 327 N ASN A 191 1.659 -5.263 0.255 1.00 15.00 N ATOM 328 CA ASN A 191 2.820 -6.128 0.214 1.00 15.00 C ATOM 329 C ASN A 191 2.628 -7.080 -0.947 1.00 15.00 C ATOM 330 O ASN A 191 1.787 -7.975 -0.867 1.00 15.00 O ATOM 331 CB ASN A 191 2.987 -6.952 1.501 1.00 15.00 C ATOM 332 CG ASN A 191 3.168 -6.137 2.773 1.00 15.00 C ATOM 333 OD1 ASN A 191 3.923 -6.536 3.660 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.459 -5.028 2.898 1.00 15.00 N ATOM 0 H ASN A 191 0.889 -5.603 0.831 1.00 15.00 H new ATOM 0 HA ASN A 191 3.712 -5.510 0.107 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.113 -7.592 1.620 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.849 -7.609 1.384 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.527 -4.472 3.751 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.844 -4.728 2.142 1.00 15.00 H new ATOM 341 N HIS A 192 3.367 -6.877 -2.035 1.00 15.00 N ATOM 342 CA HIS A 192 3.197 -7.708 -3.230 1.00 15.00 C ATOM 343 C HIS A 192 3.620 -9.144 -2.954 1.00 15.00 C ATOM 344 O HIS A 192 3.202 -10.069 -3.646 1.00 15.00 O ATOM 345 CB HIS A 192 3.991 -7.164 -4.425 1.00 15.00 C ATOM 346 CG HIS A 192 3.181 -6.341 -5.383 1.00 15.00 C ATOM 347 ND1 HIS A 192 2.073 -6.829 -6.046 1.00 15.00 N ATOM 348 CD2 HIS A 192 3.329 -5.060 -5.804 1.00 15.00 C ATOM 349 CE1 HIS A 192 1.578 -5.889 -6.827 1.00 15.00 C ATOM 350 NE2 HIS A 192 2.321 -4.808 -6.700 1.00 15.00 N ATOM 0 H HIS A 192 4.082 -6.154 -2.117 1.00 15.00 H new ATOM 0 HA HIS A 192 2.137 -7.683 -3.483 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.816 -6.558 -4.052 1.00 15.00 H new ATOM 0 HB3 HIS A 192 4.430 -8.002 -4.966 1.00 15.00 H new ATOM 0 HD2 HIS A 192 4.097 -4.368 -5.492 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.711 -5.988 -7.463 1.00 15.00 H new ATOM 0 HE2 HIS A 192 2.171 -3.926 -7.189 1.00 15.00 H new ATOM 359 N ILE A 193 4.469 -9.315 -1.953 1.00 15.00 N ATOM 360 CA ILE A 193 4.945 -10.640 -1.575 1.00 15.00 C ATOM 361 C ILE A 193 4.040 -11.287 -0.527 1.00 15.00 C ATOM 362 O ILE A 193 4.023 -12.505 -0.385 1.00 15.00 O ATOM 363 CB ILE A 193 6.408 -10.610 -1.059 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.859 -9.186 -0.685 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.346 -11.200 -2.101 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.331 -8.684 0.643 1.00 15.00 C ATOM 0 H ILE A 193 4.844 -8.554 -1.386 1.00 15.00 H new ATOM 0 HA ILE A 193 4.916 -11.244 -2.482 1.00 15.00 H new ATOM 0 HB ILE A 193 6.447 -11.215 -0.153 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.948 -9.159 -0.661 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.540 -8.500 -1.470 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.369 -11.173 -1.726 1.00 15.00 H new ATOM 0 HG22 ILE A 193 7.061 -12.232 -2.304 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.281 -10.618 -3.020 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.700 -7.674 0.823 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.241 -8.674 0.621 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.671 -9.342 1.442 1.00 15.00 H new ATOM 378 N ASP A 194 3.287 -10.470 0.199 1.00 15.00 N ATOM 379 CA ASP A 194 2.420 -10.982 1.255 1.00 15.00 C ATOM 380 C ASP A 194 0.973 -11.073 0.771 1.00 15.00 C ATOM 381 O ASP A 194 0.152 -11.759 1.380 1.00 15.00 O ATOM 382 CB ASP A 194 2.500 -10.087 2.502 1.00 15.00 C ATOM 383 CG ASP A 194 2.400 -10.868 3.798 1.00 15.00 C ATOM 384 OD1 ASP A 194 1.328 -11.439 4.085 1.00 15.00 O1- ATOM 385 OD2 ASP A 194 3.398 -10.902 4.549 1.00 15.00 O ATOM 0 H ASP A 194 3.258 -9.458 0.078 1.00 15.00 H new ATOM 0 HA ASP A 194 2.764 -11.982 1.517 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.440 -9.536 2.488 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.698 -9.350 2.466 1.00 15.00 H new ATOM 390 N GLN A 195 0.667 -10.344 -0.318 1.00 15.00 N ATOM 391 CA GLN A 195 -0.717 -10.155 -0.784 1.00 15.00 C ATOM 392 C GLN A 195 -1.519 -9.494 0.339 1.00 15.00 C ATOM 393 O GLN A 195 -2.746 -9.560 0.398 1.00 15.00 O ATOM 394 CB GLN A 195 -1.330 -11.503 -1.203 1.00 15.00 C ATOM 395 CG GLN A 195 -2.657 -11.380 -1.938 1.00 15.00 C ATOM 396 CD GLN A 195 -3.201 -12.722 -2.384 1.00 15.00 C ATOM 397 OE1 GLN A 195 -3.924 -13.390 -1.644 1.00 15.00 O ATOM 398 NE2 GLN A 195 -2.871 -13.124 -3.601 1.00 15.00 N ATOM 0 H GLN A 195 1.365 -9.874 -0.894 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.737 -9.509 -1.662 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.621 -12.030 -1.841 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.475 -12.116 -0.314 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -3.385 -10.895 -1.288 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -2.528 -10.737 -2.808 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -2.270 -12.543 -4.185 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -3.218 -14.015 -3.955 1.00 15.00 H new ATOM 407 N THR A 196 -0.788 -8.777 1.179 1.00 15.00 N ATOM 408 CA THR A 196 -1.317 -8.249 2.423 1.00 15.00 C ATOM 409 C THR A 196 -1.532 -6.737 2.351 1.00 15.00 C ATOM 410 O THR A 196 -0.723 -6.007 1.763 1.00 15.00 O ATOM 411 CB THR A 196 -0.375 -8.631 3.591 1.00 15.00 C ATOM 412 OG1 THR A 196 -0.766 -9.892 4.145 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.327 -7.575 4.684 1.00 15.00 C ATOM 0 H THR A 196 0.192 -8.545 1.015 1.00 15.00 H new ATOM 0 HA THR A 196 -2.296 -8.694 2.599 1.00 15.00 H new ATOM 0 HB THR A 196 0.630 -8.702 3.175 1.00 15.00 H new ATOM 0 HG1 THR A 196 0.029 -10.448 4.286 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.350 -7.900 5.474 1.00 15.00 H new ATOM 0 HG22 THR A 196 0.030 -6.634 4.265 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.326 -7.433 5.097 1.00 15.00 H new ATOM 421 N THR A 197 -2.637 -6.291 2.937 1.00 15.00 N ATOM 422 CA THR A 197 -3.009 -4.886 2.944 1.00 15.00 C ATOM 423 C THR A 197 -2.434 -4.171 4.168 1.00 15.00 C ATOM 424 O THR A 197 -2.652 -4.602 5.301 1.00 15.00 O ATOM 425 CB THR A 197 -4.545 -4.746 2.939 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.108 -5.507 4.015 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.135 -5.222 1.621 1.00 15.00 C ATOM 0 H THR A 197 -3.300 -6.897 3.421 1.00 15.00 H new ATOM 0 HA THR A 197 -2.597 -4.423 2.047 1.00 15.00 H new ATOM 0 HB THR A 197 -4.788 -3.691 3.066 1.00 15.00 H new ATOM 0 HG1 THR A 197 -4.466 -5.553 4.754 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.219 -5.111 1.647 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.729 -4.626 0.804 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.881 -6.271 1.466 1.00 15.00 H new ATOM 435 N THR A 198 -1.704 -3.083 3.939 1.00 15.00 N ATOM 436 CA THR A 198 -1.073 -2.346 5.026 1.00 15.00 C ATOM 437 C THR A 198 -1.377 -0.842 4.931 1.00 15.00 C ATOM 438 O THR A 198 -1.199 -0.235 3.875 1.00 15.00 O ATOM 439 CB THR A 198 0.457 -2.556 4.995 1.00 15.00 C ATOM 440 OG1 THR A 198 0.761 -3.955 4.972 1.00 15.00 O ATOM 441 CG2 THR A 198 1.127 -1.915 6.200 1.00 15.00 C ATOM 0 H THR A 198 -1.536 -2.694 3.011 1.00 15.00 H new ATOM 0 HA THR A 198 -1.480 -2.727 5.963 1.00 15.00 H new ATOM 0 HB THR A 198 0.840 -2.080 4.092 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.534 -4.131 5.548 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.203 -2.080 6.149 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.924 -0.844 6.202 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.735 -2.360 7.114 1.00 15.00 H new ATOM 449 N TRP A 199 -1.842 -0.241 6.032 1.00 15.00 N ATOM 450 CA TRP A 199 -2.083 1.202 6.077 1.00 15.00 C ATOM 451 C TRP A 199 -0.869 1.929 6.650 1.00 15.00 C ATOM 452 O TRP A 199 -0.763 3.155 6.570 1.00 15.00 O ATOM 453 CB TRP A 199 -3.304 1.535 6.943 1.00 15.00 C ATOM 454 CG TRP A 199 -4.625 1.115 6.372 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.312 -0.032 6.649 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.432 1.851 5.442 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.498 -0.052 5.957 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.592 1.090 5.206 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.285 3.078 4.788 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.599 1.517 4.343 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.284 3.501 3.931 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.429 2.722 3.717 1.00 15.00 C ATOM 0 H TRP A 199 -2.058 -0.731 6.900 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.267 1.531 5.054 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.180 1.060 7.916 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.326 2.611 7.114 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.972 -0.811 7.316 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.195 -0.796 5.996 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.406 3.685 4.949 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.482 0.919 4.174 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.180 4.446 3.419 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.194 3.080 3.044 1.00 15.00 H new ATOM 473 N GLN A 200 0.030 1.167 7.252 1.00 15.00 N ATOM 474 CA GLN A 200 1.184 1.732 7.935 1.00 15.00 C ATOM 475 C GLN A 200 2.375 1.849 6.996 1.00 15.00 C ATOM 476 O GLN A 200 2.653 0.937 6.218 1.00 15.00 O ATOM 477 CB GLN A 200 1.550 0.860 9.136 1.00 15.00 C ATOM 478 CG GLN A 200 1.529 1.604 10.462 1.00 15.00 C ATOM 479 CD GLN A 200 2.594 2.680 10.559 1.00 15.00 C ATOM 480 OE1 GLN A 200 3.713 2.424 11.003 1.00 15.00 O ATOM 481 NE2 GLN A 200 2.254 3.893 10.152 1.00 15.00 N ATOM 0 H GLN A 200 -0.018 0.149 7.282 1.00 15.00 H new ATOM 0 HA GLN A 200 0.923 2.734 8.277 1.00 15.00 H new ATOM 0 HB2 GLN A 200 0.856 0.021 9.189 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.544 0.442 8.980 1.00 15.00 H new ATOM 0 HG2 GLN A 200 0.548 2.059 10.601 1.00 15.00 H new ATOM 0 HG3 GLN A 200 1.667 0.890 11.274 1.00 15.00 H new ATOM 0 HE21 GLN A 200 1.316 4.065 9.790 1.00 15.00 H new ATOM 0 HE22 GLN A 200 2.930 4.655 10.200 1.00 15.00 H new ATOM 490 N ASP A 201 3.076 2.974 7.084 1.00 15.00 N ATOM 491 CA ASP A 201 4.290 3.189 6.305 1.00 15.00 C ATOM 492 C ASP A 201 5.341 2.143 6.659 1.00 15.00 C ATOM 493 O ASP A 201 5.762 2.036 7.813 1.00 15.00 O ATOM 494 CB ASP A 201 4.842 4.596 6.550 1.00 15.00 C ATOM 495 CG ASP A 201 6.220 4.795 5.945 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.357 4.665 4.713 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 7.170 5.066 6.707 1.00 15.00 O ATOM 0 H ASP A 201 2.823 3.754 7.690 1.00 15.00 H new ATOM 0 HA ASP A 201 4.042 3.092 5.248 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.155 5.330 6.129 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.890 4.782 7.623 1.00 15.00 H new ATOM 502 N PRO A 202 5.782 1.359 5.662 1.00 15.00 N ATOM 503 CA PRO A 202 6.724 0.258 5.873 1.00 15.00 C ATOM 504 C PRO A 202 8.088 0.716 6.371 1.00 15.00 C ATOM 505 O PRO A 202 8.893 -0.093 6.826 1.00 15.00 O ATOM 506 CB PRO A 202 6.858 -0.384 4.492 1.00 15.00 C ATOM 507 CG PRO A 202 6.389 0.643 3.522 1.00 15.00 C ATOM 508 CD PRO A 202 5.379 1.481 4.251 1.00 15.00 C ATOM 0 HA PRO A 202 6.360 -0.420 6.645 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.891 -0.669 4.291 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.258 -1.291 4.422 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.220 1.254 3.171 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.944 0.174 2.644 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.401 2.518 3.916 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.364 1.116 4.091 1.00 15.00 H new ATOM 516 N ARG A 203 8.352 2.006 6.260 1.00 15.00 N ATOM 517 CA ARG A 203 9.629 2.551 6.682 1.00 15.00 C ATOM 518 C ARG A 203 9.558 3.061 8.111 1.00 15.00 C ATOM 519 O ARG A 203 10.580 3.339 8.735 1.00 15.00 O ATOM 520 CB ARG A 203 10.058 3.677 5.752 1.00 15.00 C ATOM 521 CG ARG A 203 10.298 3.223 4.326 1.00 15.00 C ATOM 522 CD ARG A 203 10.774 4.377 3.474 1.00 15.00 C ATOM 523 NE ARG A 203 11.961 5.011 4.050 1.00 15.00 N ATOM 524 CZ ARG A 203 12.245 6.307 3.953 1.00 15.00 C ATOM 525 NH1 ARG A 203 11.409 7.137 3.339 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 13.364 6.772 4.490 1.00 15.00 N ATOM 0 H ARG A 203 7.700 2.694 5.882 1.00 15.00 H new ATOM 0 HA ARG A 203 10.367 1.750 6.637 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.291 4.452 5.754 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.970 4.130 6.139 1.00 15.00 H new ATOM 0 HG2 ARG A 203 11.039 2.424 4.313 1.00 15.00 H new ATOM 0 HG3 ARG A 203 9.378 2.812 3.910 1.00 15.00 H new ATOM 0 HD2 ARG A 203 11.001 4.020 2.469 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.976 5.114 3.378 1.00 15.00 H new ATOM 0 HE ARG A 203 12.615 4.418 4.561 1.00 15.00 H new ATOM 0 HH11 ARG A 203 10.541 6.782 2.937 1.00 15.00 H new ATOM 0 HH12 ARG A 203 11.635 8.129 3.269 1.00 15.00 H new ATOM 0 HH21 ARG A 203 14.000 6.137 4.973 1.00 15.00 H new ATOM 0 HH22 ARG A 203 13.589 7.764 4.420 1.00 15.00 H new ATOM 540 N LYS A 204 8.344 3.211 8.617 1.00 15.00 N ATOM 541 CA LYS A 204 8.143 3.686 9.975 1.00 15.00 C ATOM 542 C LYS A 204 8.161 2.511 10.942 1.00 15.00 C ATOM 543 O LYS A 204 8.266 2.682 12.156 1.00 15.00 O ATOM 544 CB LYS A 204 6.828 4.458 10.078 1.00 15.00 C ATOM 545 CG LYS A 204 6.804 5.478 11.204 1.00 15.00 C ATOM 546 CD LYS A 204 5.581 6.379 11.117 1.00 15.00 C ATOM 547 CE LYS A 204 5.491 7.089 9.772 1.00 15.00 C ATOM 548 NZ LYS A 204 6.727 7.858 9.455 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.484 3.010 8.107 1.00 15.00 H new ATOM 0 HA LYS A 204 8.954 4.364 10.240 1.00 15.00 H new ATOM 0 HB2 LYS A 204 6.642 4.969 9.133 1.00 15.00 H new ATOM 0 HB3 LYS A 204 6.012 3.750 10.224 1.00 15.00 H new ATOM 0 HG2 LYS A 204 6.809 4.961 12.164 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.708 6.086 11.165 1.00 15.00 H new ATOM 0 HD2 LYS A 204 4.681 5.785 11.274 1.00 15.00 H new ATOM 0 HD3 LYS A 204 5.618 7.119 11.916 1.00 15.00 H new ATOM 0 HE2 LYS A 204 5.312 6.354 8.987 1.00 15.00 H new ATOM 0 HE3 LYS A 204 4.636 7.765 9.777 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 6.559 8.456 8.621 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 6.980 8.458 10.266 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 7.505 7.198 9.256 1.00 15.00 H new ATOM 562 N ALA A 205 8.037 1.317 10.387 1.00 15.00 N ATOM 563 CA ALA A 205 8.111 0.097 11.166 1.00 15.00 C ATOM 564 C ALA A 205 9.465 -0.565 10.956 1.00 15.00 C ATOM 565 O ALA A 205 10.365 -0.353 11.793 1.00 15.00 O ATOM 566 CB ALA A 205 6.982 -0.849 10.785 1.00 15.00 C ATOM 567 OXT ALA A 205 9.632 -1.268 9.938 1.00 15.00 O ATOM 0 H ALA A 205 7.883 1.169 9.390 1.00 15.00 H new ATOM 0 HA ALA A 205 8.001 0.342 12.222 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.054 -1.759 11.380 1.00 15.00 H new ATOM 0 HB2 ALA A 205 6.023 -0.366 10.974 1.00 15.00 H new ATOM 0 HB3 ALA A 205 7.059 -1.100 9.727 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -4.817 -2.974 -13.103 1.00 15.00 N ATOM 575 CA SER B 201 -5.233 -4.273 -12.541 1.00 15.00 C ATOM 576 C SER B 201 -4.568 -4.544 -11.189 1.00 15.00 C ATOM 577 O SER B 201 -4.907 -5.512 -10.510 1.00 15.00 O ATOM 578 CB SER B 201 -4.887 -5.384 -13.530 1.00 15.00 C ATOM 579 OG SER B 201 -3.552 -5.252 -13.987 1.00 15.00 O ATOM 0 HA SER B 201 -6.310 -4.246 -12.375 1.00 15.00 H new ATOM 0 HB2 SER B 201 -5.019 -6.355 -13.054 1.00 15.00 H new ATOM 0 HB3 SER B 201 -5.572 -5.349 -14.377 1.00 15.00 H new ATOM 0 HG SER B 201 -3.331 -4.302 -14.080 1.00 15.00 H new ATOM 587 N THR B 202 -3.622 -3.693 -10.796 1.00 15.00 N ATOM 588 CA THR B 202 -2.904 -3.893 -9.543 1.00 15.00 C ATOM 589 C THR B 202 -3.619 -3.191 -8.385 1.00 15.00 C ATOM 590 O THR B 202 -3.342 -3.460 -7.217 1.00 15.00 O ATOM 591 CB THR B 202 -1.439 -3.398 -9.648 1.00 15.00 C ATOM 592 OG1 THR B 202 -0.656 -3.919 -8.565 1.00 15.00 O ATOM 593 CG2 THR B 202 -1.364 -1.876 -9.637 1.00 15.00 C ATOM 0 H THR B 202 -3.338 -2.867 -11.323 1.00 15.00 H new ATOM 0 HA THR B 202 -2.887 -4.964 -9.343 1.00 15.00 H new ATOM 0 HB THR B 202 -1.039 -3.759 -10.596 1.00 15.00 H new ATOM 0 HG1 THR B 202 0.089 -3.311 -8.378 1.00 15.00 H new ATOM 0 HG21 THR B 202 -0.323 -1.562 -9.712 1.00 15.00 H new ATOM 0 HG22 THR B 202 -1.925 -1.478 -10.483 1.00 15.00 H new ATOM 0 HG23 THR B 202 -1.791 -1.497 -8.708 1.00 15.00 H new ATOM 601 N TYR B 203 -4.561 -2.314 -8.715 1.00 15.00 N ATOM 602 CA TYR B 203 -5.313 -1.590 -7.702 1.00 15.00 C ATOM 603 C TYR B 203 -6.564 -2.377 -7.316 1.00 15.00 C ATOM 604 O TYR B 203 -7.435 -2.624 -8.151 1.00 15.00 O ATOM 605 CB TYR B 203 -5.690 -0.195 -8.220 1.00 15.00 C ATOM 606 CG TYR B 203 -6.421 0.668 -7.212 1.00 15.00 C ATOM 607 CD1 TYR B 203 -7.798 0.583 -7.071 1.00 15.00 C ATOM 608 CD2 TYR B 203 -5.732 1.565 -6.403 1.00 15.00 C ATOM 609 CE1 TYR B 203 -8.470 1.364 -6.154 1.00 15.00 C ATOM 610 CE2 TYR B 203 -6.399 2.350 -5.486 1.00 15.00 C ATOM 611 CZ TYR B 203 -7.766 2.243 -5.365 1.00 15.00 C ATOM 612 OH TYR B 203 -8.430 3.016 -4.451 1.00 15.00 O ATOM 0 H TYR B 203 -4.820 -2.089 -9.675 1.00 15.00 H new ATOM 0 HA TYR B 203 -4.691 -1.472 -6.815 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -4.782 0.321 -8.532 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.315 -0.306 -9.106 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -8.354 -0.106 -7.690 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -4.659 1.648 -6.494 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -9.543 1.286 -6.056 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -5.852 3.045 -4.866 1.00 15.00 H new ATOM 0 HH TYR B 203 -9.192 2.515 -4.091 1.00 15.00 H new ATOM 622 N PRO B 204 -6.653 -2.791 -6.042 1.00 15.00 N ATOM 623 CA PRO B 204 -7.762 -3.592 -5.517 1.00 15.00 C ATOM 624 C PRO B 204 -8.969 -2.736 -5.127 1.00 15.00 C ATOM 625 O PRO B 204 -9.410 -1.878 -5.891 1.00 15.00 O ATOM 626 CB PRO B 204 -7.150 -4.264 -4.269 1.00 15.00 C ATOM 627 CG PRO B 204 -5.723 -3.821 -4.227 1.00 15.00 C ATOM 628 CD PRO B 204 -5.664 -2.540 -4.999 1.00 15.00 C ATOM 0 HA PRO B 204 -8.144 -4.296 -6.256 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.679 -3.965 -3.364 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -7.221 -5.350 -4.335 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.391 -3.673 -3.199 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.068 -4.573 -4.668 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.923 -1.677 -4.385 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.672 -2.352 -5.409 1.00 15.00 H new ATOM 636 N HIS B 205 -9.517 -2.996 -3.949 1.00 15.00 N ATOM 637 CA HIS B 205 -10.683 -2.268 -3.463 1.00 15.00 C ATOM 638 C HIS B 205 -10.441 -1.812 -2.026 1.00 15.00 C ATOM 639 O HIS B 205 -11.374 -1.729 -1.226 1.00 15.00 O ATOM 640 CB HIS B 205 -11.923 -3.167 -3.538 1.00 15.00 C ATOM 641 CG HIS B 205 -13.219 -2.428 -3.366 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.995 -2.509 -2.229 1.00 15.00 N ATOM 643 CD2 HIS B 205 -13.877 -1.597 -4.207 1.00 15.00 C ATOM 644 CE1 HIS B 205 -15.073 -1.763 -2.380 1.00 15.00 C ATOM 645 NE2 HIS B 205 -15.025 -1.199 -3.572 1.00 15.00 N ATOM 0 H HIS B 205 -9.171 -3.710 -3.308 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.850 -1.390 -4.087 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.932 -3.678 -4.501 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.849 -3.936 -2.769 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.557 -1.302 -5.195 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -15.860 -1.636 -1.652 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -15.728 -0.569 -3.958 1.00 15.00 H new HETATM 654 N SEP B 206 -9.175 -1.483 -1.736 1.00 15.00 N HETATM 655 CA SEP B 206 -8.711 -1.081 -0.400 1.00 15.00 C HETATM 656 CB SEP B 206 -9.199 0.336 -0.017 1.00 15.00 C HETATM 657 OG SEP B 206 -10.429 0.685 -0.620 1.00 15.00 O HETATM 658 C SEP B 206 -9.052 -2.109 0.693 1.00 15.00 C HETATM 659 O SEP B 206 -9.919 -2.969 0.531 1.00 15.00 O HETATM 660 P SEP B 206 -10.544 1.774 -1.815 1.00 15.00 P HETATM 661 O1P SEP B 206 -9.579 1.420 -2.861 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.252 3.105 -1.274 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.906 1.738 -2.365 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.303 0.397 1.066 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.441 1.064 -0.306 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.623 -1.049 -0.463 1.00 15.00 H new ATOM 668 N PRO B 207 -8.326 -2.056 1.826 1.00 15.00 N ATOM 669 CA PRO B 207 -8.574 -2.941 2.966 1.00 15.00 C ATOM 670 C PRO B 207 -9.912 -2.646 3.639 1.00 15.00 C ATOM 671 O PRO B 207 -10.401 -3.432 4.448 1.00 15.00 O ATOM 672 CB PRO B 207 -7.407 -2.663 3.925 1.00 15.00 C ATOM 673 CG PRO B 207 -6.413 -1.882 3.130 1.00 15.00 C ATOM 674 CD PRO B 207 -7.194 -1.154 2.078 1.00 15.00 C ATOM 0 HA PRO B 207 -8.630 -3.986 2.660 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.741 -2.100 4.797 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -6.972 -3.592 4.293 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.871 -1.182 3.766 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.672 -2.542 2.678 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.527 -0.176 2.426 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.602 -0.988 1.178 1.00 15.00 H new ATOM 682 N THR B 208 -10.482 -1.495 3.318 1.00 15.00 N ATOM 683 CA THR B 208 -11.760 -1.095 3.871 1.00 15.00 C ATOM 684 C THR B 208 -12.819 -1.057 2.773 1.00 15.00 C ATOM 685 O THR B 208 -12.515 -0.781 1.613 1.00 15.00 O ATOM 686 CB THR B 208 -11.667 0.285 4.563 1.00 15.00 C ATOM 687 OG1 THR B 208 -12.935 0.647 5.127 1.00 15.00 O ATOM 688 CG2 THR B 208 -11.218 1.365 3.588 1.00 15.00 C ATOM 0 H THR B 208 -10.074 -0.819 2.672 1.00 15.00 H new ATOM 0 HA THR B 208 -12.045 -1.832 4.622 1.00 15.00 H new ATOM 0 HB THR B 208 -10.925 0.206 5.357 1.00 15.00 H new ATOM 0 HG1 THR B 208 -12.861 1.521 5.563 1.00 15.00 H new ATOM 0 HG21 THR B 208 -11.163 2.323 4.106 1.00 15.00 H new ATOM 0 HG22 THR B 208 -10.236 1.110 3.190 1.00 15.00 H new ATOM 0 HG23 THR B 208 -11.934 1.436 2.769 1.00 15.00 H new ATOM 696 N SER B 209 -14.052 -1.360 3.140 1.00 15.00 N ATOM 697 CA SER B 209 -15.167 -1.327 2.208 1.00 15.00 C ATOM 698 C SER B 209 -16.464 -1.088 2.974 1.00 15.00 C ATOM 699 O SER B 209 -17.066 -2.071 3.452 1.00 15.00 O ATOM 700 CB SER B 209 -15.241 -2.638 1.411 1.00 15.00 C ATOM 701 OG SER B 209 -14.050 -2.854 0.663 1.00 15.00 O ATOM 702 OXT SER B 209 -16.857 0.085 3.130 1.00 15.00 O ATOM 0 H SER B 209 -14.308 -1.635 4.088 1.00 15.00 H new ATOM 0 HA SER B 209 -15.018 -0.512 1.500 1.00 15.00 H new ATOM 0 HB2 SER B 209 -15.401 -3.473 2.093 1.00 15.00 H new ATOM 0 HB3 SER B 209 -16.097 -2.609 0.737 1.00 15.00 H new ATOM 0 HG SER B 209 -14.248 -2.786 -0.294 1.00 15.00 H new TER 708 SER B 209