USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=13 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: A 186 GLN : amide:sc= -1.39 K(o=-0.34,f=0.61) USER MOD Set 1.2: B 209 SER OG : rot 2:sc= 1.04 USER MOD Set 2.1: A 182 THR OG1 : rot -84:sc= 1.37 USER MOD Set 2.2: B 203 TYR OH : rot -172:sc= 1.16 USER MOD Set 3.1: A 191 ASN : amide:sc= -3.26! K(o=-2.9!,f=0.28) USER MOD Set 3.2: A 198 THR OG1 : rot -140:sc= 0.364 USER MOD Single : A 179 MET CE :methyl -160:sc= -6.12! (180deg=-7.37!) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 188 TYR OH : rot -138:sc= -0.556 USER MOD Single : A 192 HIS : no HD1:sc= -0.821! C(o=-0.82!,f=-6.9!) USER MOD Single : A 195 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 196 THR OG1 : rot -172:sc= -4.46! USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.0591 USER MOD Single : A 200 GLN : amide:sc= -1.7 K(o=-1.7,f=-4.8!) USER MOD Single : A 204 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 201 SER OG : rot 180:sc= 0 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 205 HIS : no HD1:sc= -0.21 X(o=-0.21,f=-0.34) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0.349 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 6.822 1.141 -8.264 1.00 15.00 N ATOM 2 CA ASP A 170 5.980 1.381 -7.062 1.00 15.00 C ATOM 3 C ASP A 170 6.778 1.152 -5.782 1.00 15.00 C ATOM 4 O ASP A 170 6.313 1.459 -4.684 1.00 15.00 O ATOM 5 CB ASP A 170 4.754 0.471 -7.093 1.00 15.00 C ATOM 6 CG ASP A 170 4.072 0.496 -8.446 1.00 15.00 C ATOM 7 OD1 ASP A 170 3.404 1.500 -8.766 1.00 15.00 O ATOM 8 OD2 ASP A 170 4.246 -0.469 -9.218 1.00 15.00 O1- ATOM 0 HA ASP A 170 5.652 2.420 -7.074 1.00 15.00 H new ATOM 0 HB2 ASP A 170 5.052 -0.550 -6.855 1.00 15.00 H new ATOM 0 HB3 ASP A 170 4.048 0.785 -6.324 1.00 15.00 H new ATOM 15 N VAL A 171 7.982 0.595 -5.928 1.00 15.00 N ATOM 16 CA VAL A 171 8.851 0.307 -4.785 1.00 15.00 C ATOM 17 C VAL A 171 9.663 1.518 -4.216 1.00 15.00 C ATOM 18 O VAL A 171 10.274 1.356 -3.168 1.00 15.00 O ATOM 19 CB VAL A 171 9.830 -0.846 -5.118 1.00 15.00 C ATOM 20 CG1 VAL A 171 10.953 -0.372 -6.028 1.00 15.00 C ATOM 21 CG2 VAL A 171 10.385 -1.472 -3.842 1.00 15.00 C ATOM 0 H VAL A 171 8.379 0.333 -6.831 1.00 15.00 H new ATOM 0 HA VAL A 171 8.155 0.025 -3.995 1.00 15.00 H new ATOM 0 HB VAL A 171 9.272 -1.613 -5.656 1.00 15.00 H new ATOM 0 HG11 VAL A 171 11.623 -1.204 -6.243 1.00 15.00 H new ATOM 0 HG12 VAL A 171 10.532 0.005 -6.960 1.00 15.00 H new ATOM 0 HG13 VAL A 171 11.510 0.424 -5.534 1.00 15.00 H new ATOM 0 HG21 VAL A 171 11.070 -2.279 -4.101 1.00 15.00 H new ATOM 0 HG22 VAL A 171 10.918 -0.715 -3.267 1.00 15.00 H new ATOM 0 HG23 VAL A 171 9.564 -1.870 -3.245 1.00 15.00 H new ATOM 31 N PRO A 172 9.729 2.735 -4.853 1.00 15.00 N ATOM 32 CA PRO A 172 10.563 3.851 -4.331 1.00 15.00 C ATOM 33 C PRO A 172 10.359 4.190 -2.847 1.00 15.00 C ATOM 34 O PRO A 172 11.115 4.987 -2.288 1.00 15.00 O ATOM 35 CB PRO A 172 10.153 5.044 -5.195 1.00 15.00 C ATOM 36 CG PRO A 172 9.717 4.439 -6.475 1.00 15.00 C ATOM 37 CD PRO A 172 9.066 3.138 -6.112 1.00 15.00 C ATOM 0 HA PRO A 172 11.616 3.576 -4.386 1.00 15.00 H new ATOM 0 HB2 PRO A 172 9.348 5.613 -4.730 1.00 15.00 H new ATOM 0 HB3 PRO A 172 10.985 5.732 -5.344 1.00 15.00 H new ATOM 0 HG2 PRO A 172 9.019 5.093 -6.999 1.00 15.00 H new ATOM 0 HG3 PRO A 172 10.565 4.279 -7.141 1.00 15.00 H new ATOM 0 HD2 PRO A 172 7.991 3.256 -5.975 1.00 15.00 H new ATOM 0 HD3 PRO A 172 9.208 2.391 -6.893 1.00 15.00 H new ATOM 45 N LEU A 173 9.342 3.626 -2.212 1.00 15.00 N ATOM 46 CA LEU A 173 9.132 3.864 -0.793 1.00 15.00 C ATOM 47 C LEU A 173 9.703 2.697 0.048 1.00 15.00 C ATOM 48 O LEU A 173 10.736 2.873 0.694 1.00 15.00 O ATOM 49 CB LEU A 173 7.649 4.147 -0.506 1.00 15.00 C ATOM 50 CG LEU A 173 7.341 4.725 0.876 1.00 15.00 C ATOM 51 CD1 LEU A 173 6.367 5.879 0.752 1.00 15.00 C ATOM 52 CD2 LEU A 173 6.765 3.655 1.791 1.00 15.00 C ATOM 0 H LEU A 173 8.658 3.009 -2.650 1.00 15.00 H new ATOM 0 HA LEU A 173 9.682 4.757 -0.494 1.00 15.00 H new ATOM 0 HB2 LEU A 173 7.277 4.840 -1.261 1.00 15.00 H new ATOM 0 HB3 LEU A 173 7.091 3.218 -0.624 1.00 15.00 H new ATOM 0 HG LEU A 173 8.272 5.088 1.312 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.154 6.283 1.742 1.00 15.00 H new ATOM 0 HD12 LEU A 173 6.804 6.658 0.128 1.00 15.00 H new ATOM 0 HD13 LEU A 173 5.441 5.526 0.297 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.553 4.088 2.769 1.00 15.00 H new ATOM 0 HD22 LEU A 173 5.843 3.265 1.359 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.485 2.844 1.901 1.00 15.00 H new ATOM 64 N PRO A 174 9.077 1.489 0.076 1.00 15.00 N ATOM 65 CA PRO A 174 9.602 0.341 0.826 1.00 15.00 C ATOM 66 C PRO A 174 10.530 -0.551 -0.024 1.00 15.00 C ATOM 67 O PRO A 174 11.008 -0.125 -1.069 1.00 15.00 O ATOM 68 CB PRO A 174 8.312 -0.397 1.237 1.00 15.00 C ATOM 69 CG PRO A 174 7.190 0.400 0.658 1.00 15.00 C ATOM 70 CD PRO A 174 7.792 1.120 -0.511 1.00 15.00 C ATOM 0 HA PRO A 174 10.230 0.632 1.668 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.306 -1.418 0.854 1.00 15.00 H new ATOM 0 HB3 PRO A 174 8.227 -0.463 2.322 1.00 15.00 H new ATOM 0 HG2 PRO A 174 6.368 -0.244 0.345 1.00 15.00 H new ATOM 0 HG3 PRO A 174 6.785 1.101 1.388 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.899 0.481 -1.388 1.00 15.00 H new ATOM 0 HD3 PRO A 174 7.206 1.987 -0.817 1.00 15.00 H new ATOM 78 N ALA A 175 10.822 -1.770 0.441 1.00 15.00 N ATOM 79 CA ALA A 175 11.761 -2.646 -0.266 1.00 15.00 C ATOM 80 C ALA A 175 11.090 -3.853 -0.947 1.00 15.00 C ATOM 81 O ALA A 175 11.722 -4.896 -1.114 1.00 15.00 O ATOM 82 CB ALA A 175 12.828 -3.129 0.705 1.00 15.00 C ATOM 0 H ALA A 175 10.427 -2.169 1.293 1.00 15.00 H new ATOM 0 HA ALA A 175 12.203 -2.052 -1.066 1.00 15.00 H new ATOM 0 HB1 ALA A 175 13.528 -3.781 0.182 1.00 15.00 H new ATOM 0 HB2 ALA A 175 13.365 -2.272 1.111 1.00 15.00 H new ATOM 0 HB3 ALA A 175 12.357 -3.681 1.518 1.00 15.00 H new ATOM 88 N GLY A 176 9.837 -3.708 -1.365 1.00 15.00 N ATOM 89 CA GLY A 176 9.155 -4.794 -2.069 1.00 15.00 C ATOM 90 C GLY A 176 7.646 -4.684 -1.965 1.00 15.00 C ATOM 91 O GLY A 176 6.960 -5.658 -1.643 1.00 15.00 O ATOM 0 H GLY A 176 9.278 -2.865 -1.233 1.00 15.00 H new ATOM 0 HA2 GLY A 176 9.447 -4.784 -3.119 1.00 15.00 H new ATOM 0 HA3 GLY A 176 9.477 -5.751 -1.658 1.00 15.00 H new ATOM 95 N TRP A 177 7.125 -3.496 -2.237 1.00 15.00 N ATOM 96 CA TRP A 177 5.734 -3.194 -1.928 1.00 15.00 C ATOM 97 C TRP A 177 5.035 -2.481 -3.091 1.00 15.00 C ATOM 98 O TRP A 177 5.655 -2.157 -4.103 1.00 15.00 O ATOM 99 CB TRP A 177 5.661 -2.317 -0.675 1.00 15.00 C ATOM 100 CG TRP A 177 6.218 -2.938 0.582 1.00 15.00 C ATOM 101 CD1 TRP A 177 7.479 -3.427 0.788 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.538 -3.072 1.825 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.613 -3.864 2.081 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.435 -3.652 2.739 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.256 -2.756 2.251 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.083 -3.915 4.055 1.00 15.00 C ATOM 107 CZ3 TRP A 177 3.904 -3.013 3.556 1.00 15.00 C ATOM 108 CH2 TRP A 177 4.817 -3.585 4.445 1.00 15.00 C ATOM 0 H TRP A 177 7.641 -2.729 -2.669 1.00 15.00 H new ATOM 0 HA TRP A 177 5.220 -4.140 -1.754 1.00 15.00 H new ATOM 0 HB2 TRP A 177 6.198 -1.389 -0.870 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.619 -2.052 -0.498 1.00 15.00 H new ATOM 0 HD1 TRP A 177 8.257 -3.464 0.040 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.453 -4.279 2.484 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.545 -2.315 1.568 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.783 -4.363 4.744 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 2.909 -2.769 3.897 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.514 -3.771 5.465 1.00 15.00 H new ATOM 119 N GLU A 178 3.738 -2.244 -2.919 1.00 15.00 N ATOM 120 CA GLU A 178 2.913 -1.543 -3.902 1.00 15.00 C ATOM 121 C GLU A 178 2.240 -0.345 -3.232 1.00 15.00 C ATOM 122 O GLU A 178 1.591 -0.504 -2.194 1.00 15.00 O ATOM 123 CB GLU A 178 1.843 -2.505 -4.440 1.00 15.00 C ATOM 124 CG GLU A 178 0.892 -1.903 -5.467 1.00 15.00 C ATOM 125 CD GLU A 178 1.476 -1.854 -6.864 1.00 15.00 C ATOM 126 OE1 GLU A 178 2.059 -2.866 -7.304 1.00 15.00 O1- ATOM 127 OE2 GLU A 178 1.344 -0.815 -7.536 1.00 15.00 O ATOM 0 H GLU A 178 3.224 -2.535 -2.087 1.00 15.00 H new ATOM 0 HA GLU A 178 3.534 -1.194 -4.727 1.00 15.00 H new ATOM 0 HB2 GLU A 178 2.341 -3.364 -4.889 1.00 15.00 H new ATOM 0 HB3 GLU A 178 1.257 -2.879 -3.600 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.029 -2.486 -5.485 1.00 15.00 H new ATOM 0 HG3 GLU A 178 0.624 -0.893 -5.156 1.00 15.00 H new ATOM 134 N MET A 179 2.385 0.847 -3.807 1.00 15.00 N ATOM 135 CA MET A 179 1.733 2.024 -3.243 1.00 15.00 C ATOM 136 C MET A 179 0.359 2.189 -3.849 1.00 15.00 C ATOM 137 O MET A 179 0.232 2.570 -5.013 1.00 15.00 O ATOM 138 CB MET A 179 2.506 3.326 -3.499 1.00 15.00 C ATOM 139 CG MET A 179 3.978 3.261 -3.174 1.00 15.00 C ATOM 140 SD MET A 179 4.842 4.816 -3.490 1.00 15.00 S ATOM 141 CE MET A 179 4.169 5.861 -2.202 1.00 15.00 C ATOM 0 H MET A 179 2.937 1.021 -4.647 1.00 15.00 H new ATOM 0 HA MET A 179 1.687 1.855 -2.167 1.00 15.00 H new ATOM 0 HB2 MET A 179 2.391 3.600 -4.548 1.00 15.00 H new ATOM 0 HB3 MET A 179 2.053 4.123 -2.910 1.00 15.00 H new ATOM 0 HG2 MET A 179 4.101 2.990 -2.125 1.00 15.00 H new ATOM 0 HG3 MET A 179 4.440 2.469 -3.764 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.317 6.908 -2.468 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.103 5.662 -2.092 1.00 15.00 H new ATOM 0 HE3 MET A 179 4.676 5.651 -1.261 1.00 15.00 H new ATOM 151 N ALA A 180 -0.669 1.899 -3.081 1.00 15.00 N ATOM 152 CA ALA A 180 -2.002 2.234 -3.511 1.00 15.00 C ATOM 153 C ALA A 180 -2.315 3.626 -3.013 1.00 15.00 C ATOM 154 O ALA A 180 -2.798 3.828 -1.895 1.00 15.00 O ATOM 155 CB ALA A 180 -3.013 1.225 -3.015 1.00 15.00 C ATOM 0 H ALA A 180 -0.607 1.440 -2.172 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.059 2.210 -4.599 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.008 1.508 -3.358 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -2.763 0.238 -3.404 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -2.998 1.200 -1.925 1.00 15.00 H new ATOM 161 N LYS A 181 -1.980 4.583 -3.850 1.00 15.00 N ATOM 162 CA LYS A 181 -2.064 5.976 -3.496 1.00 15.00 C ATOM 163 C LYS A 181 -3.390 6.560 -3.969 1.00 15.00 C ATOM 164 O LYS A 181 -3.593 6.778 -5.166 1.00 15.00 O ATOM 165 CB LYS A 181 -0.877 6.734 -4.105 1.00 15.00 C ATOM 166 CG LYS A 181 0.496 6.305 -3.568 1.00 15.00 C ATOM 167 CD LYS A 181 1.609 7.093 -4.235 1.00 15.00 C ATOM 168 CE LYS A 181 1.810 6.655 -5.678 1.00 15.00 C ATOM 169 NZ LYS A 181 2.748 7.547 -6.404 1.00 15.00 N1+ ATOM 0 H LYS A 181 -1.641 4.413 -4.797 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.021 6.079 -2.412 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -0.890 6.595 -5.186 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.009 7.800 -3.919 1.00 15.00 H new ATOM 0 HG2 LYS A 181 0.533 6.458 -2.489 1.00 15.00 H new ATOM 0 HG3 LYS A 181 0.643 5.239 -3.744 1.00 15.00 H new ATOM 0 HD2 LYS A 181 1.372 8.157 -4.205 1.00 15.00 H new ATOM 0 HD3 LYS A 181 2.537 6.957 -3.679 1.00 15.00 H new ATOM 0 HE2 LYS A 181 2.192 5.634 -5.697 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.848 6.645 -6.191 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 2.857 7.213 -7.383 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 2.372 8.517 -6.409 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 3.674 7.537 -5.930 1.00 15.00 H new ATOM 183 N THR A 182 -4.303 6.764 -3.031 1.00 15.00 N ATOM 184 CA THR A 182 -5.624 7.275 -3.346 1.00 15.00 C ATOM 185 C THR A 182 -5.652 8.798 -3.238 1.00 15.00 C ATOM 186 O THR A 182 -5.403 9.350 -2.161 1.00 15.00 O ATOM 187 CB THR A 182 -6.675 6.704 -2.380 1.00 15.00 C ATOM 188 OG1 THR A 182 -6.254 5.420 -1.909 1.00 15.00 O ATOM 189 CG2 THR A 182 -8.029 6.583 -3.071 1.00 15.00 C ATOM 0 H THR A 182 -4.149 6.581 -2.039 1.00 15.00 H new ATOM 0 HA THR A 182 -5.856 6.970 -4.366 1.00 15.00 H new ATOM 0 HB THR A 182 -6.776 7.384 -1.534 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.511 4.733 -2.559 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.760 6.177 -2.371 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.356 7.567 -3.406 1.00 15.00 H new ATOM 0 HG23 THR A 182 -7.941 5.918 -3.930 1.00 15.00 H new ATOM 197 N SER A 183 -5.976 9.475 -4.335 1.00 15.00 N ATOM 198 CA SER A 183 -6.051 10.929 -4.347 1.00 15.00 C ATOM 199 C SER A 183 -7.181 11.418 -3.434 1.00 15.00 C ATOM 200 O SER A 183 -7.236 12.591 -3.067 1.00 15.00 O ATOM 201 CB SER A 183 -6.260 11.428 -5.781 1.00 15.00 C ATOM 202 OG SER A 183 -6.183 12.841 -5.865 1.00 15.00 O ATOM 0 H SER A 183 -6.191 9.036 -5.230 1.00 15.00 H new ATOM 0 HA SER A 183 -5.112 11.333 -3.968 1.00 15.00 H new ATOM 0 HB2 SER A 183 -5.508 10.984 -6.433 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.233 11.095 -6.143 1.00 15.00 H new ATOM 0 HG SER A 183 -6.320 13.121 -6.794 1.00 15.00 H new ATOM 208 N SER A 184 -8.076 10.505 -3.071 1.00 15.00 N ATOM 209 CA SER A 184 -9.183 10.816 -2.178 1.00 15.00 C ATOM 210 C SER A 184 -8.694 11.065 -0.750 1.00 15.00 C ATOM 211 O SER A 184 -9.429 11.592 0.083 1.00 15.00 O ATOM 212 CB SER A 184 -10.197 9.678 -2.191 1.00 15.00 C ATOM 213 OG SER A 184 -10.591 9.367 -3.518 1.00 15.00 O ATOM 0 H SER A 184 -8.054 9.535 -3.386 1.00 15.00 H new ATOM 0 HA SER A 184 -9.658 11.730 -2.535 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.765 8.795 -1.719 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.072 9.958 -1.604 1.00 15.00 H new ATOM 0 HG SER A 184 -11.240 8.633 -3.503 1.00 15.00 H new ATOM 219 N GLY A 185 -7.456 10.676 -0.466 1.00 15.00 N ATOM 220 CA GLY A 185 -6.912 10.874 0.865 1.00 15.00 C ATOM 221 C GLY A 185 -6.634 9.581 1.615 1.00 15.00 C ATOM 222 O GLY A 185 -6.606 9.571 2.845 1.00 15.00 O ATOM 0 H GLY A 185 -6.822 10.230 -1.129 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.986 11.444 0.787 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.610 11.477 1.446 1.00 15.00 H new ATOM 226 N GLN A 186 -6.432 8.486 0.891 1.00 15.00 N ATOM 227 CA GLN A 186 -6.041 7.227 1.518 1.00 15.00 C ATOM 228 C GLN A 186 -4.719 6.761 0.949 1.00 15.00 C ATOM 229 O GLN A 186 -4.393 7.046 -0.205 1.00 15.00 O ATOM 230 CB GLN A 186 -7.100 6.130 1.325 1.00 15.00 C ATOM 231 CG GLN A 186 -8.434 6.450 1.980 1.00 15.00 C ATOM 232 CD GLN A 186 -9.352 5.245 2.089 1.00 15.00 C ATOM 233 OE1 GLN A 186 -10.167 5.161 3.011 1.00 15.00 O ATOM 234 NE2 GLN A 186 -9.227 4.307 1.162 1.00 15.00 N ATOM 0 H GLN A 186 -6.531 8.443 -0.123 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.946 7.410 2.588 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.257 5.972 0.258 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.720 5.194 1.733 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.254 6.853 2.977 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.935 7.230 1.406 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.540 4.416 0.416 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -9.818 3.476 1.194 1.00 15.00 H new ATOM 243 N ARG A 187 -3.951 6.058 1.758 1.00 15.00 N ATOM 244 CA ARG A 187 -2.730 5.451 1.281 1.00 15.00 C ATOM 245 C ARG A 187 -2.524 4.091 1.958 1.00 15.00 C ATOM 246 O ARG A 187 -2.036 4.004 3.083 1.00 15.00 O ATOM 247 CB ARG A 187 -1.523 6.399 1.480 1.00 15.00 C ATOM 248 CG ARG A 187 -1.131 6.670 2.929 1.00 15.00 C ATOM 249 CD ARG A 187 0.067 7.608 3.031 1.00 15.00 C ATOM 250 NE ARG A 187 1.338 6.943 2.710 1.00 15.00 N ATOM 251 CZ ARG A 187 2.353 7.536 2.082 1.00 15.00 C ATOM 252 NH1 ARG A 187 2.237 8.782 1.640 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 3.495 6.885 1.907 1.00 15.00 N ATOM 0 H ARG A 187 -4.152 5.895 2.745 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.812 5.277 0.208 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.662 5.976 0.962 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.748 7.351 0.999 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.978 7.105 3.458 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.896 5.727 3.423 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.078 8.451 2.355 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.120 8.015 4.041 1.00 15.00 H new ATOM 0 HE ARG A 187 1.450 5.967 2.985 1.00 15.00 H new ATOM 0 HH11 ARG A 187 1.366 9.294 1.780 1.00 15.00 H new ATOM 0 HH12 ARG A 187 3.019 9.228 1.160 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.596 5.931 2.253 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.272 7.338 1.426 1.00 15.00 H new ATOM 267 N TYR A 188 -2.975 3.029 1.301 1.00 15.00 N ATOM 268 CA TYR A 188 -2.786 1.686 1.827 1.00 15.00 C ATOM 269 C TYR A 188 -1.756 0.961 0.972 1.00 15.00 C ATOM 270 O TYR A 188 -1.736 1.100 -0.250 1.00 15.00 O ATOM 271 CB TYR A 188 -4.121 0.909 1.908 1.00 15.00 C ATOM 272 CG TYR A 188 -4.791 0.619 0.578 1.00 15.00 C ATOM 273 CD1 TYR A 188 -4.408 -0.477 -0.183 1.00 15.00 C ATOM 274 CD2 TYR A 188 -5.816 1.426 0.088 1.00 15.00 C ATOM 275 CE1 TYR A 188 -5.015 -0.753 -1.391 1.00 15.00 C ATOM 276 CE2 TYR A 188 -6.414 1.157 -1.116 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.011 0.073 -1.856 1.00 15.00 C ATOM 278 OH TYR A 188 -6.638 -0.206 -3.047 1.00 15.00 O ATOM 0 H TYR A 188 -3.470 3.072 0.410 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.414 1.751 2.850 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.940 -0.037 2.417 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.815 1.477 2.528 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -3.622 -1.124 0.176 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -6.145 2.277 0.666 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -4.709 -1.613 -1.968 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -7.202 1.798 -1.482 1.00 15.00 H new ATOM 0 HH TYR A 188 -6.757 0.623 -3.556 1.00 15.00 H new ATOM 288 N PHE A 189 -0.900 0.194 1.612 1.00 15.00 N ATOM 289 CA PHE A 189 0.236 -0.397 0.928 1.00 15.00 C ATOM 290 C PHE A 189 0.145 -1.917 0.889 1.00 15.00 C ATOM 291 O PHE A 189 -0.133 -2.567 1.896 1.00 15.00 O ATOM 292 CB PHE A 189 1.531 0.048 1.607 1.00 15.00 C ATOM 293 CG PHE A 189 2.064 1.354 1.097 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.248 2.466 1.005 1.00 15.00 C ATOM 295 CD2 PHE A 189 3.383 1.466 0.689 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.737 3.656 0.522 1.00 15.00 C ATOM 297 CE2 PHE A 189 3.868 2.664 0.203 1.00 15.00 C ATOM 298 CZ PHE A 189 3.033 3.759 0.125 1.00 15.00 C ATOM 0 H PHE A 189 -0.966 -0.036 2.603 1.00 15.00 H new ATOM 0 HA PHE A 189 0.230 -0.049 -0.105 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.358 0.131 2.680 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.288 -0.723 1.465 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.216 2.399 1.316 1.00 15.00 H new ATOM 0 HD2 PHE A 189 4.037 0.609 0.752 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.087 4.516 0.457 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.897 2.743 -0.115 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.409 4.699 -0.252 1.00 15.00 H new ATOM 308 N LEU A 190 0.388 -2.477 -0.290 1.00 15.00 N ATOM 309 CA LEU A 190 0.422 -3.923 -0.459 1.00 15.00 C ATOM 310 C LEU A 190 1.831 -4.462 -0.234 1.00 15.00 C ATOM 311 O LEU A 190 2.806 -3.856 -0.684 1.00 15.00 O ATOM 312 CB LEU A 190 0.000 -4.330 -1.872 1.00 15.00 C ATOM 313 CG LEU A 190 -1.486 -4.594 -2.094 1.00 15.00 C ATOM 314 CD1 LEU A 190 -1.671 -5.369 -3.390 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.082 -5.359 -0.922 1.00 15.00 C ATOM 0 H LEU A 190 0.565 -1.949 -1.145 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.271 -4.337 0.273 1.00 15.00 H new ATOM 0 HB2 LEU A 190 0.312 -3.544 -2.560 1.00 15.00 H new ATOM 0 HB3 LEU A 190 0.550 -5.230 -2.145 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.009 -3.641 -2.167 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -2.732 -5.559 -3.552 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -1.276 -4.786 -4.222 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.138 -6.318 -3.326 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.142 -5.535 -1.104 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -1.569 -6.314 -0.813 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -1.962 -4.776 -0.009 1.00 15.00 H new ATOM 327 N ASN A 191 1.947 -5.615 0.420 1.00 15.00 N ATOM 328 CA ASN A 191 3.209 -6.322 0.449 1.00 15.00 C ATOM 329 C ASN A 191 3.215 -7.254 -0.743 1.00 15.00 C ATOM 330 O ASN A 191 2.473 -8.234 -0.753 1.00 15.00 O ATOM 331 CB ASN A 191 3.404 -7.161 1.724 1.00 15.00 C ATOM 332 CG ASN A 191 3.244 -6.405 3.035 1.00 15.00 C ATOM 333 OD1 ASN A 191 4.011 -6.622 3.971 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.227 -5.563 3.140 1.00 15.00 N ATOM 0 H ASN A 191 1.189 -6.069 0.929 1.00 15.00 H new ATOM 0 HA ASN A 191 4.016 -5.590 0.426 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.689 -7.984 1.710 1.00 15.00 H new ATOM 0 HB3 ASN A 191 4.400 -7.603 1.699 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.061 -5.071 4.018 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.610 -5.407 2.343 1.00 15.00 H new ATOM 341 N HIS A 192 4.028 -6.957 -1.747 1.00 15.00 N ATOM 342 CA HIS A 192 4.004 -7.714 -2.999 1.00 15.00 C ATOM 343 C HIS A 192 4.645 -9.078 -2.822 1.00 15.00 C ATOM 344 O HIS A 192 4.667 -9.891 -3.743 1.00 15.00 O ATOM 345 CB HIS A 192 4.729 -6.962 -4.112 1.00 15.00 C ATOM 346 CG HIS A 192 3.820 -6.435 -5.172 1.00 15.00 C ATOM 347 ND1 HIS A 192 2.857 -7.199 -5.800 1.00 15.00 N ATOM 348 CD2 HIS A 192 3.722 -5.200 -5.707 1.00 15.00 C ATOM 349 CE1 HIS A 192 2.209 -6.450 -6.672 1.00 15.00 C ATOM 350 NE2 HIS A 192 2.715 -5.235 -6.633 1.00 15.00 N ATOM 0 H HIS A 192 4.712 -6.200 -1.723 1.00 15.00 H new ATOM 0 HA HIS A 192 2.958 -7.841 -3.277 1.00 15.00 H new ATOM 0 HB2 HIS A 192 5.283 -6.131 -3.675 1.00 15.00 H new ATOM 0 HB3 HIS A 192 5.460 -7.627 -4.571 1.00 15.00 H new ATOM 0 HD2 HIS A 192 4.327 -4.342 -5.452 1.00 15.00 H new ATOM 0 HE1 HIS A 192 1.401 -6.778 -7.309 1.00 15.00 H new ATOM 0 HE2 HIS A 192 2.406 -4.447 -7.202 1.00 15.00 H new ATOM 359 N ILE A 193 5.175 -9.316 -1.641 1.00 15.00 N ATOM 360 CA ILE A 193 5.848 -10.563 -1.348 1.00 15.00 C ATOM 361 C ILE A 193 4.849 -11.579 -0.807 1.00 15.00 C ATOM 362 O ILE A 193 4.809 -12.724 -1.246 1.00 15.00 O ATOM 363 CB ILE A 193 6.988 -10.362 -0.321 1.00 15.00 C ATOM 364 CG1 ILE A 193 7.448 -8.895 -0.294 1.00 15.00 C ATOM 365 CG2 ILE A 193 8.156 -11.280 -0.646 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.950 -8.131 0.913 1.00 15.00 C ATOM 0 H ILE A 193 5.152 -8.657 -0.863 1.00 15.00 H new ATOM 0 HA ILE A 193 6.284 -10.933 -2.276 1.00 15.00 H new ATOM 0 HB ILE A 193 6.608 -10.616 0.668 1.00 15.00 H new ATOM 0 HG12 ILE A 193 8.537 -8.863 -0.311 1.00 15.00 H new ATOM 0 HG13 ILE A 193 7.101 -8.396 -1.199 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.951 -11.129 0.084 1.00 15.00 H new ATOM 0 HG22 ILE A 193 7.824 -12.318 -0.611 1.00 15.00 H new ATOM 0 HG23 ILE A 193 8.531 -11.052 -1.644 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.312 -7.104 0.868 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.860 -8.132 0.920 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.319 -8.606 1.822 1.00 15.00 H new ATOM 378 N ASP A 194 4.033 -11.140 0.143 1.00 15.00 N ATOM 379 CA ASP A 194 3.045 -12.010 0.775 1.00 15.00 C ATOM 380 C ASP A 194 1.646 -11.789 0.183 1.00 15.00 C ATOM 381 O ASP A 194 0.744 -12.599 0.391 1.00 15.00 O ATOM 382 CB ASP A 194 3.032 -11.760 2.285 1.00 15.00 C ATOM 383 CG ASP A 194 2.299 -12.832 3.063 1.00 15.00 C ATOM 384 OD1 ASP A 194 1.058 -12.769 3.155 1.00 15.00 O1- ATOM 385 OD2 ASP A 194 2.966 -13.736 3.605 1.00 15.00 O ATOM 0 H ASP A 194 4.035 -10.183 0.495 1.00 15.00 H new ATOM 0 HA ASP A 194 3.324 -13.046 0.582 1.00 15.00 H new ATOM 0 HB2 ASP A 194 4.059 -11.698 2.645 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.566 -10.795 2.482 1.00 15.00 H new ATOM 390 N GLN A 195 1.482 -10.674 -0.543 1.00 15.00 N ATOM 391 CA GLN A 195 0.173 -10.220 -1.041 1.00 15.00 C ATOM 392 C GLN A 195 -0.679 -9.748 0.141 1.00 15.00 C ATOM 393 O GLN A 195 -1.909 -9.798 0.121 1.00 15.00 O ATOM 394 CB GLN A 195 -0.535 -11.327 -1.837 1.00 15.00 C ATOM 395 CG GLN A 195 -1.790 -10.853 -2.559 1.00 15.00 C ATOM 396 CD GLN A 195 -2.479 -11.955 -3.330 1.00 15.00 C ATOM 397 OE1 GLN A 195 -1.836 -12.878 -3.827 1.00 15.00 O ATOM 398 NE2 GLN A 195 -3.793 -11.870 -3.430 1.00 15.00 N ATOM 0 H GLN A 195 2.254 -10.060 -0.803 1.00 15.00 H new ATOM 0 HA GLN A 195 0.321 -9.385 -1.726 1.00 15.00 H new ATOM 0 HB2 GLN A 195 0.161 -11.739 -2.568 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -0.801 -12.137 -1.158 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.486 -10.436 -1.831 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -1.526 -10.048 -3.244 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -4.287 -11.087 -3.002 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.314 -12.587 -3.935 1.00 15.00 H new ATOM 407 N THR A 196 0.000 -9.226 1.150 1.00 15.00 N ATOM 408 CA THR A 196 -0.657 -8.792 2.374 1.00 15.00 C ATOM 409 C THR A 196 -1.080 -7.329 2.292 1.00 15.00 C ATOM 410 O THR A 196 -0.371 -6.496 1.719 1.00 15.00 O ATOM 411 CB THR A 196 0.271 -8.981 3.584 1.00 15.00 C ATOM 412 OG1 THR A 196 1.591 -9.299 3.129 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.238 -10.087 4.497 1.00 15.00 C ATOM 0 H THR A 196 1.011 -9.092 1.146 1.00 15.00 H new ATOM 0 HA THR A 196 -1.548 -9.408 2.497 1.00 15.00 H new ATOM 0 HB THR A 196 0.290 -8.051 4.153 1.00 15.00 H new ATOM 0 HG1 THR A 196 2.151 -9.543 3.895 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.438 -10.199 5.345 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.234 -9.831 4.858 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.283 -11.024 3.943 1.00 15.00 H new ATOM 421 N THR A 197 -2.242 -7.034 2.857 1.00 15.00 N ATOM 422 CA THR A 197 -2.767 -5.682 2.895 1.00 15.00 C ATOM 423 C THR A 197 -2.306 -4.954 4.159 1.00 15.00 C ATOM 424 O THR A 197 -2.253 -5.542 5.238 1.00 15.00 O ATOM 425 CB THR A 197 -4.306 -5.716 2.843 1.00 15.00 C ATOM 426 OG1 THR A 197 -4.786 -6.835 3.602 1.00 15.00 O ATOM 427 CG2 THR A 197 -4.800 -5.820 1.408 1.00 15.00 C ATOM 0 H THR A 197 -2.845 -7.727 3.301 1.00 15.00 H new ATOM 0 HA THR A 197 -2.387 -5.141 2.028 1.00 15.00 H new ATOM 0 HB THR A 197 -4.688 -4.789 3.270 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.765 -6.856 3.570 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.890 -5.842 1.399 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.450 -4.958 0.839 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.415 -6.734 0.956 1.00 15.00 H new ATOM 435 N THR A 198 -1.944 -3.685 4.023 1.00 15.00 N ATOM 436 CA THR A 198 -1.466 -2.907 5.159 1.00 15.00 C ATOM 437 C THR A 198 -1.937 -1.451 5.061 1.00 15.00 C ATOM 438 O THR A 198 -1.957 -0.873 3.975 1.00 15.00 O ATOM 439 CB THR A 198 0.076 -2.956 5.230 1.00 15.00 C ATOM 440 OG1 THR A 198 0.517 -4.317 5.133 1.00 15.00 O ATOM 441 CG2 THR A 198 0.591 -2.359 6.530 1.00 15.00 C ATOM 0 H THR A 198 -1.972 -3.174 3.141 1.00 15.00 H new ATOM 0 HA THR A 198 -1.880 -3.344 6.067 1.00 15.00 H new ATOM 0 HB THR A 198 0.470 -2.369 4.400 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.262 -4.464 5.752 1.00 15.00 H new ATOM 0 HG21 THR A 198 1.680 -2.409 6.547 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.275 -1.318 6.603 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.188 -2.921 7.373 1.00 15.00 H new ATOM 449 N TRP A 199 -2.334 -0.871 6.192 1.00 15.00 N ATOM 450 CA TRP A 199 -2.763 0.525 6.228 1.00 15.00 C ATOM 451 C TRP A 199 -1.676 1.427 6.796 1.00 15.00 C ATOM 452 O TRP A 199 -1.743 2.650 6.664 1.00 15.00 O ATOM 453 CB TRP A 199 -4.038 0.698 7.056 1.00 15.00 C ATOM 454 CG TRP A 199 -5.304 0.505 6.280 1.00 15.00 C ATOM 455 CD1 TRP A 199 -6.164 -0.549 6.365 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.856 1.400 5.306 1.00 15.00 C ATOM 457 NE1 TRP A 199 -7.224 -0.360 5.514 1.00 15.00 N ATOM 458 CE2 TRP A 199 -7.054 0.826 4.846 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.454 2.634 4.778 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.852 1.441 3.884 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.250 3.241 3.823 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.435 2.643 3.387 1.00 15.00 C ATOM 0 H TRP A 199 -2.367 -1.346 7.094 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.965 0.815 5.197 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -4.020 -0.012 7.883 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -4.041 1.697 7.493 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -6.031 -1.407 7.008 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -8.011 -0.998 5.397 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.540 3.103 5.110 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.769 0.983 3.543 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.951 4.192 3.408 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.035 3.142 2.640 1.00 15.00 H new ATOM 473 N GLN A 200 -0.699 0.830 7.461 1.00 15.00 N ATOM 474 CA GLN A 200 0.390 1.599 8.040 1.00 15.00 C ATOM 475 C GLN A 200 1.566 1.642 7.072 1.00 15.00 C ATOM 476 O GLN A 200 1.953 0.621 6.503 1.00 15.00 O ATOM 477 CB GLN A 200 0.791 1.025 9.412 1.00 15.00 C ATOM 478 CG GLN A 200 1.449 -0.348 9.389 1.00 15.00 C ATOM 479 CD GLN A 200 2.964 -0.271 9.299 1.00 15.00 C ATOM 480 OE1 GLN A 200 3.572 0.693 9.758 1.00 15.00 O ATOM 481 NE2 GLN A 200 3.584 -1.292 8.729 1.00 15.00 N ATOM 0 H GLN A 200 -0.638 -0.177 7.612 1.00 15.00 H new ATOM 0 HA GLN A 200 0.058 2.624 8.208 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.473 1.726 9.893 1.00 15.00 H new ATOM 0 HB3 GLN A 200 -0.101 0.969 10.036 1.00 15.00 H new ATOM 0 HG2 GLN A 200 1.170 -0.895 10.289 1.00 15.00 H new ATOM 0 HG3 GLN A 200 1.067 -0.915 8.540 1.00 15.00 H new ATOM 0 HE21 GLN A 200 3.044 -2.075 8.359 1.00 15.00 H new ATOM 0 HE22 GLN A 200 4.602 -1.296 8.659 1.00 15.00 H new ATOM 490 N ASP A 201 2.108 2.834 6.873 1.00 15.00 N ATOM 491 CA ASP A 201 3.233 3.021 5.966 1.00 15.00 C ATOM 492 C ASP A 201 4.452 2.253 6.472 1.00 15.00 C ATOM 493 O ASP A 201 4.955 2.518 7.561 1.00 15.00 O ATOM 494 CB ASP A 201 3.557 4.508 5.823 1.00 15.00 C ATOM 495 CG ASP A 201 4.585 4.776 4.744 1.00 15.00 C ATOM 496 OD1 ASP A 201 4.194 4.886 3.561 1.00 15.00 O ATOM 497 OD2 ASP A 201 5.786 4.891 5.075 1.00 15.00 O1- ATOM 0 H ASP A 201 1.787 3.689 7.328 1.00 15.00 H new ATOM 0 HA ASP A 201 2.961 2.632 4.985 1.00 15.00 H new ATOM 0 HB2 ASP A 201 2.643 5.055 5.593 1.00 15.00 H new ATOM 0 HB3 ASP A 201 3.926 4.889 6.775 1.00 15.00 H new ATOM 502 N PRO A 202 4.951 1.303 5.670 1.00 15.00 N ATOM 503 CA PRO A 202 5.993 0.351 6.090 1.00 15.00 C ATOM 504 C PRO A 202 7.308 1.000 6.522 1.00 15.00 C ATOM 505 O PRO A 202 8.158 0.345 7.124 1.00 15.00 O ATOM 506 CB PRO A 202 6.222 -0.514 4.849 1.00 15.00 C ATOM 507 CG PRO A 202 5.672 0.277 3.715 1.00 15.00 C ATOM 508 CD PRO A 202 4.533 1.072 4.278 1.00 15.00 C ATOM 0 HA PRO A 202 5.665 -0.198 6.973 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.282 -0.724 4.705 1.00 15.00 H new ATOM 0 HB3 PRO A 202 5.716 -1.475 4.940 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.433 0.932 3.291 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.332 -0.377 2.912 1.00 15.00 H new ATOM 0 HD2 PRO A 202 4.388 2.008 3.739 1.00 15.00 H new ATOM 0 HD3 PRO A 202 3.592 0.524 4.224 1.00 15.00 H new ATOM 516 N ARG A 203 7.494 2.274 6.200 1.00 15.00 N ATOM 517 CA ARG A 203 8.737 2.946 6.540 1.00 15.00 C ATOM 518 C ARG A 203 8.730 3.418 7.990 1.00 15.00 C ATOM 519 O ARG A 203 9.773 3.780 8.531 1.00 15.00 O ATOM 520 CB ARG A 203 8.999 4.144 5.624 1.00 15.00 C ATOM 521 CG ARG A 203 9.022 3.825 4.133 1.00 15.00 C ATOM 522 CD ARG A 203 10.046 2.755 3.761 1.00 15.00 C ATOM 523 NE ARG A 203 11.305 2.908 4.489 1.00 15.00 N ATOM 524 CZ ARG A 203 12.509 2.705 3.957 1.00 15.00 C ATOM 525 NH1 ARG A 203 12.640 2.480 2.655 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 13.583 2.767 4.730 1.00 15.00 N ATOM 0 H ARG A 203 6.811 2.853 5.712 1.00 15.00 H new ATOM 0 HA ARG A 203 9.535 2.216 6.403 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.232 4.896 5.807 1.00 15.00 H new ATOM 0 HB3 ARG A 203 9.955 4.590 5.899 1.00 15.00 H new ATOM 0 HG2 ARG A 203 8.031 3.493 3.824 1.00 15.00 H new ATOM 0 HG3 ARG A 203 9.240 4.736 3.577 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.628 1.770 3.967 1.00 15.00 H new ATOM 0 HD3 ARG A 203 10.242 2.801 2.690 1.00 15.00 H new ATOM 0 HE ARG A 203 11.258 3.189 5.469 1.00 15.00 H new ATOM 0 HH11 ARG A 203 11.815 2.462 2.055 1.00 15.00 H new ATOM 0 HH12 ARG A 203 13.565 2.325 2.255 1.00 15.00 H new ATOM 0 HH21 ARG A 203 13.484 2.969 5.725 1.00 15.00 H new ATOM 0 HH22 ARG A 203 14.509 2.613 4.330 1.00 15.00 H new ATOM 540 N LYS A 204 7.557 3.439 8.617 1.00 15.00 N ATOM 541 CA LYS A 204 7.456 3.924 9.992 1.00 15.00 C ATOM 542 C LYS A 204 7.478 2.767 10.989 1.00 15.00 C ATOM 543 O LYS A 204 7.675 2.976 12.187 1.00 15.00 O ATOM 544 CB LYS A 204 6.190 4.766 10.195 1.00 15.00 C ATOM 545 CG LYS A 204 4.901 3.960 10.179 1.00 15.00 C ATOM 546 CD LYS A 204 3.675 4.849 10.322 1.00 15.00 C ATOM 547 CE LYS A 204 3.569 5.839 9.175 1.00 15.00 C ATOM 548 NZ LYS A 204 2.313 6.632 9.233 1.00 15.00 N1+ ATOM 0 H LYS A 204 6.676 3.132 8.204 1.00 15.00 H new ATOM 0 HA LYS A 204 8.325 4.557 10.174 1.00 15.00 H new ATOM 0 HB2 LYS A 204 6.265 5.293 11.146 1.00 15.00 H new ATOM 0 HB3 LYS A 204 6.142 5.525 9.414 1.00 15.00 H new ATOM 0 HG2 LYS A 204 4.836 3.398 9.247 1.00 15.00 H new ATOM 0 HG3 LYS A 204 4.918 3.232 10.990 1.00 15.00 H new ATOM 0 HD2 LYS A 204 2.778 4.231 10.355 1.00 15.00 H new ATOM 0 HD3 LYS A 204 3.724 5.389 11.267 1.00 15.00 H new ATOM 0 HE2 LYS A 204 4.424 6.514 9.200 1.00 15.00 H new ATOM 0 HE3 LYS A 204 3.614 5.302 8.228 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 2.283 7.294 8.432 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 1.495 5.991 9.183 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 2.281 7.166 10.125 1.00 15.00 H new ATOM 562 N ALA A 205 7.269 1.555 10.493 1.00 15.00 N ATOM 563 CA ALA A 205 7.239 0.381 11.350 1.00 15.00 C ATOM 564 C ALA A 205 7.660 -0.860 10.579 1.00 15.00 C ATOM 565 O ALA A 205 6.787 -1.514 9.972 1.00 15.00 O ATOM 566 CB ALA A 205 5.855 0.197 11.952 1.00 15.00 C ATOM 567 OXT ALA A 205 8.869 -1.178 10.586 1.00 15.00 O ATOM 0 H ALA A 205 7.118 1.361 9.503 1.00 15.00 H new ATOM 0 HA ALA A 205 7.950 0.531 12.163 1.00 15.00 H new ATOM 0 HB1 ALA A 205 5.851 -0.686 12.591 1.00 15.00 H new ATOM 0 HB2 ALA A 205 5.596 1.075 12.545 1.00 15.00 H new ATOM 0 HB3 ALA A 205 5.125 0.071 11.153 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 1.459 0.835 -10.848 1.00 15.00 N ATOM 575 CA SER B 201 0.334 1.230 -9.979 1.00 15.00 C ATOM 576 C SER B 201 -0.801 0.217 -10.087 1.00 15.00 C ATOM 577 O SER B 201 -1.592 0.240 -11.033 1.00 15.00 O ATOM 578 CB SER B 201 -0.160 2.632 -10.353 1.00 15.00 C ATOM 579 OG SER B 201 -1.190 3.073 -9.479 1.00 15.00 O ATOM 0 HA SER B 201 0.681 1.250 -8.946 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.673 3.334 -10.318 1.00 15.00 H new ATOM 0 HB3 SER B 201 -0.529 2.627 -11.379 1.00 15.00 H new ATOM 0 HG SER B 201 -1.482 3.970 -9.744 1.00 15.00 H new ATOM 587 N THR B 202 -0.844 -0.703 -9.138 1.00 15.00 N ATOM 588 CA THR B 202 -1.900 -1.696 -9.083 1.00 15.00 C ATOM 589 C THR B 202 -2.813 -1.396 -7.905 1.00 15.00 C ATOM 590 O THR B 202 -2.483 -1.697 -6.760 1.00 15.00 O ATOM 591 CB THR B 202 -1.322 -3.119 -8.951 1.00 15.00 C ATOM 592 OG1 THR B 202 -0.359 -3.353 -9.989 1.00 15.00 O ATOM 593 CG2 THR B 202 -2.423 -4.166 -9.039 1.00 15.00 C ATOM 0 H THR B 202 -0.154 -0.782 -8.391 1.00 15.00 H new ATOM 0 HA THR B 202 -2.468 -1.649 -10.012 1.00 15.00 H new ATOM 0 HB THR B 202 -0.841 -3.200 -7.976 1.00 15.00 H new ATOM 0 HG1 THR B 202 0.006 -4.258 -9.899 1.00 15.00 H new ATOM 0 HG21 THR B 202 -1.988 -5.161 -8.943 1.00 15.00 H new ATOM 0 HG22 THR B 202 -3.143 -4.006 -8.236 1.00 15.00 H new ATOM 0 HG23 THR B 202 -2.928 -4.083 -10.001 1.00 15.00 H new ATOM 601 N TYR B 203 -3.950 -0.775 -8.187 1.00 15.00 N ATOM 602 CA TYR B 203 -4.843 -0.315 -7.136 1.00 15.00 C ATOM 603 C TYR B 203 -6.003 -1.290 -6.929 1.00 15.00 C ATOM 604 O TYR B 203 -6.884 -1.407 -7.782 1.00 15.00 O ATOM 605 CB TYR B 203 -5.367 1.087 -7.469 1.00 15.00 C ATOM 606 CG TYR B 203 -6.012 1.783 -6.295 1.00 15.00 C ATOM 607 CD1 TYR B 203 -5.238 2.307 -5.274 1.00 15.00 C ATOM 608 CD2 TYR B 203 -7.388 1.912 -6.205 1.00 15.00 C ATOM 609 CE1 TYR B 203 -5.819 2.934 -4.193 1.00 15.00 C ATOM 610 CE2 TYR B 203 -7.977 2.539 -5.133 1.00 15.00 C ATOM 611 CZ TYR B 203 -7.190 3.045 -4.129 1.00 15.00 C ATOM 612 OH TYR B 203 -7.770 3.658 -3.052 1.00 15.00 O ATOM 0 H TYR B 203 -4.274 -0.579 -9.134 1.00 15.00 H new ATOM 0 HA TYR B 203 -4.280 -0.269 -6.204 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -4.541 1.698 -7.834 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.092 1.012 -8.280 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -4.162 2.223 -5.325 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -8.010 1.512 -6.992 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -5.203 3.335 -3.402 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -9.052 2.633 -5.081 1.00 15.00 H new ATOM 0 HH TYR B 203 -8.742 3.544 -3.095 1.00 15.00 H new ATOM 622 N PRO B 204 -5.978 -2.035 -5.809 1.00 15.00 N ATOM 623 CA PRO B 204 -7.054 -2.959 -5.422 1.00 15.00 C ATOM 624 C PRO B 204 -8.343 -2.236 -5.005 1.00 15.00 C ATOM 625 O PRO B 204 -8.876 -1.414 -5.752 1.00 15.00 O ATOM 626 CB PRO B 204 -6.463 -3.734 -4.231 1.00 15.00 C ATOM 627 CG PRO B 204 -5.007 -3.421 -4.223 1.00 15.00 C ATOM 628 CD PRO B 204 -4.868 -2.068 -4.853 1.00 15.00 C ATOM 0 HA PRO B 204 -7.349 -3.595 -6.257 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -6.933 -3.431 -3.296 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -6.632 -4.805 -4.340 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -4.615 -3.419 -3.206 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.445 -4.170 -4.781 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -4.946 -1.269 -4.115 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -3.904 -1.951 -5.349 1.00 15.00 H new ATOM 636 N HIS B 205 -8.854 -2.557 -3.815 1.00 15.00 N ATOM 637 CA HIS B 205 -10.142 -2.032 -3.362 1.00 15.00 C ATOM 638 C HIS B 205 -10.064 -1.592 -1.895 1.00 15.00 C ATOM 639 O HIS B 205 -11.085 -1.472 -1.222 1.00 15.00 O ATOM 640 CB HIS B 205 -11.211 -3.123 -3.532 1.00 15.00 C ATOM 641 CG HIS B 205 -12.621 -2.627 -3.420 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.444 -2.918 -2.353 1.00 15.00 N ATOM 643 CD2 HIS B 205 -13.359 -1.868 -4.262 1.00 15.00 C ATOM 644 CE1 HIS B 205 -14.623 -2.362 -2.545 1.00 15.00 C ATOM 645 NE2 HIS B 205 -14.597 -1.720 -3.695 1.00 15.00 N ATOM 0 H HIS B 205 -8.395 -3.178 -3.148 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.405 -1.160 -3.960 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.080 -3.595 -4.506 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.049 -3.895 -2.780 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.033 -1.456 -5.205 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -15.467 -2.422 -1.874 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -15.374 -1.197 -4.098 1.00 15.00 H new HETATM 654 N SEP B 206 -8.842 -1.304 -1.438 1.00 15.00 N HETATM 655 CA SEP B 206 -8.556 -0.973 -0.033 1.00 15.00 C HETATM 656 CB SEP B 206 -9.259 0.333 0.414 1.00 15.00 C HETATM 657 OG SEP B 206 -9.043 1.407 -0.486 1.00 15.00 O HETATM 658 C SEP B 206 -8.944 -2.132 0.904 1.00 15.00 C HETATM 659 O SEP B 206 -9.968 -2.793 0.723 1.00 15.00 O HETATM 660 P SEP B 206 -10.065 1.855 -1.669 1.00 15.00 P HETATM 661 O1P SEP B 206 -11.417 1.370 -1.368 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.072 3.320 -1.759 1.00 15.00 O HETATM 663 O3P SEP B 206 -9.587 1.287 -2.934 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.330 0.151 0.506 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.898 0.615 1.403 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.480 -0.812 0.036 1.00 15.00 H new ATOM 668 N PRO B 207 -8.119 -2.406 1.926 1.00 15.00 N ATOM 669 CA PRO B 207 -8.410 -3.458 2.904 1.00 15.00 C ATOM 670 C PRO B 207 -9.723 -3.206 3.640 1.00 15.00 C ATOM 671 O PRO B 207 -10.485 -4.134 3.907 1.00 15.00 O ATOM 672 CB PRO B 207 -7.229 -3.391 3.880 1.00 15.00 C ATOM 673 CG PRO B 207 -6.149 -2.685 3.133 1.00 15.00 C ATOM 674 CD PRO B 207 -6.843 -1.731 2.206 1.00 15.00 C ATOM 0 HA PRO B 207 -8.524 -4.433 2.429 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.498 -2.852 4.788 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -6.911 -4.388 4.184 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.486 -2.153 3.815 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.533 -3.392 2.576 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.996 -0.757 2.671 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.268 -1.563 1.296 1.00 15.00 H new ATOM 682 N THR B 208 -9.975 -1.944 3.966 1.00 15.00 N ATOM 683 CA THR B 208 -11.195 -1.553 4.655 1.00 15.00 C ATOM 684 C THR B 208 -11.598 -0.129 4.277 1.00 15.00 C ATOM 685 O THR B 208 -10.754 0.763 4.218 1.00 15.00 O ATOM 686 CB THR B 208 -11.032 -1.649 6.185 1.00 15.00 C ATOM 687 OG1 THR B 208 -9.668 -1.398 6.557 1.00 15.00 O ATOM 688 CG2 THR B 208 -11.467 -3.011 6.700 1.00 15.00 C ATOM 0 H THR B 208 -9.344 -1.169 3.761 1.00 15.00 H new ATOM 0 HA THR B 208 -11.978 -2.244 4.343 1.00 15.00 H new ATOM 0 HB THR B 208 -11.673 -0.892 6.638 1.00 15.00 H new ATOM 0 HG1 THR B 208 -9.578 -1.460 7.531 1.00 15.00 H new ATOM 0 HG21 THR B 208 -11.340 -3.048 7.782 1.00 15.00 H new ATOM 0 HG22 THR B 208 -12.515 -3.176 6.451 1.00 15.00 H new ATOM 0 HG23 THR B 208 -10.858 -3.787 6.237 1.00 15.00 H new ATOM 696 N SER B 209 -12.880 0.069 4.009 1.00 15.00 N ATOM 697 CA SER B 209 -13.419 1.385 3.682 1.00 15.00 C ATOM 698 C SER B 209 -14.928 1.400 3.900 1.00 15.00 C ATOM 699 O SER B 209 -15.371 1.852 4.977 1.00 15.00 O ATOM 700 CB SER B 209 -13.088 1.774 2.235 1.00 15.00 C ATOM 701 OG SER B 209 -11.706 2.056 2.077 1.00 15.00 O ATOM 702 OXT SER B 209 -15.663 0.932 3.009 1.00 15.00 O ATOM 0 H SER B 209 -13.577 -0.676 4.011 1.00 15.00 H new ATOM 0 HA SER B 209 -12.955 2.117 4.343 1.00 15.00 H new ATOM 0 HB2 SER B 209 -13.374 0.964 1.564 1.00 15.00 H new ATOM 0 HB3 SER B 209 -13.674 2.647 1.948 1.00 15.00 H new ATOM 0 HG SER B 209 -11.244 1.916 2.930 1.00 15.00 H new TER 708 SER B 209