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: A 200 GLN : amide:sc= 1.01 K(o=2.3,f=-9.2!) USER MOD Set 1.2: A 204 LYS NZ :NH3+ -167:sc= 1.27 (180deg=0) USER MOD Set 2.1: A 191 ASN : amide:sc= -3.2! K(o=-3.1!,f=0.7) USER MOD Set 2.2: A 198 THR OG1 : rot -150:sc= 0.131 USER MOD Single : A 179 MET CE :methyl -159:sc= -0.973 (180deg=-1.95) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot -64:sc= -0.545! USER MOD Single : A 183 SER OG : rot -35:sc= 0.0142 USER MOD Single : A 184 SER OG : rot -30:sc= 0.137 USER MOD Single : A 186 GLN : amide:sc= -0.384 X(o=-0.38,f=0) USER MOD Single : A 188 TYR OH : rot 180:sc= -0.62 USER MOD Single : A 192 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-8.1!) USER MOD Single : A 195 GLN : amide:sc= -2.41! C(o=-2.4!,f=-7.1!) USER MOD Single : A 196 THR OG1 : rot 180:sc= -2.07 USER MOD Single : A 197 THR OG1 : rot 43:sc= 0.1 USER MOD Single : B 201 SER OG : rot 37:sc= 0.114 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 203 TYR OH : rot -145:sc= 0.798 USER MOD Single : B 205 HIS : no HD1:sc= -0.481 X(o=-0.48,f=-0.52) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD Single : B 209 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 16.788 4.245 -3.095 1.00 15.00 N ATOM 2 CA ASP A 170 15.418 3.731 -3.326 1.00 15.00 C ATOM 3 C ASP A 170 14.793 3.223 -2.031 1.00 15.00 C ATOM 4 O ASP A 170 13.602 2.929 -1.987 1.00 15.00 O ATOM 5 CB ASP A 170 15.439 2.617 -4.374 1.00 15.00 C ATOM 6 CG ASP A 170 15.976 3.105 -5.703 1.00 15.00 C ATOM 7 OD1 ASP A 170 17.187 3.405 -5.779 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 15.190 3.222 -6.665 1.00 15.00 O ATOM 0 HA ASP A 170 14.808 4.555 -3.695 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.054 1.792 -4.015 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.430 2.227 -4.511 1.00 15.00 H new ATOM 15 N VAL A 171 15.602 3.124 -0.974 1.00 15.00 N ATOM 16 CA VAL A 171 15.158 2.550 0.298 1.00 15.00 C ATOM 17 C VAL A 171 13.932 3.264 0.932 1.00 15.00 C ATOM 18 O VAL A 171 13.159 2.606 1.630 1.00 15.00 O ATOM 19 CB VAL A 171 16.329 2.446 1.317 1.00 15.00 C ATOM 20 CG1 VAL A 171 16.853 3.812 1.730 1.00 15.00 C ATOM 21 CG2 VAL A 171 15.918 1.637 2.540 1.00 15.00 C ATOM 0 H VAL A 171 16.573 3.436 -0.974 1.00 15.00 H new ATOM 0 HA VAL A 171 14.816 1.545 0.049 1.00 15.00 H new ATOM 0 HB VAL A 171 17.143 1.925 0.813 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.669 3.689 2.442 1.00 15.00 H new ATOM 0 HG12 VAL A 171 17.216 4.344 0.850 1.00 15.00 H new ATOM 0 HG13 VAL A 171 16.050 4.385 2.194 1.00 15.00 H new ATOM 0 HG21 VAL A 171 16.755 1.580 3.236 1.00 15.00 H new ATOM 0 HG22 VAL A 171 15.072 2.120 3.028 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.633 0.631 2.232 1.00 15.00 H new ATOM 31 N PRO A 172 13.693 4.593 0.721 1.00 15.00 N ATOM 32 CA PRO A 172 12.466 5.237 1.221 1.00 15.00 C ATOM 33 C PRO A 172 11.188 4.643 0.619 1.00 15.00 C ATOM 34 O PRO A 172 10.085 4.955 1.065 1.00 15.00 O ATOM 35 CB PRO A 172 12.612 6.703 0.799 1.00 15.00 C ATOM 36 CG PRO A 172 13.624 6.688 -0.288 1.00 15.00 C ATOM 37 CD PRO A 172 14.571 5.582 0.062 1.00 15.00 C ATOM 0 HA PRO A 172 12.365 5.096 2.297 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.663 7.110 0.450 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.938 7.324 1.634 1.00 15.00 H new ATOM 0 HG2 PRO A 172 13.157 6.512 -1.257 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.144 7.644 -0.353 1.00 15.00 H new ATOM 0 HD2 PRO A 172 15.053 5.168 -0.823 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.364 5.924 0.726 1.00 15.00 H new ATOM 45 N LEU A 173 11.333 3.807 -0.403 1.00 15.00 N ATOM 46 CA LEU A 173 10.187 3.164 -1.029 1.00 15.00 C ATOM 47 C LEU A 173 10.514 1.699 -1.328 1.00 15.00 C ATOM 48 O LEU A 173 11.235 1.395 -2.276 1.00 15.00 O ATOM 49 CB LEU A 173 9.785 3.919 -2.309 1.00 15.00 C ATOM 50 CG LEU A 173 8.365 3.653 -2.846 1.00 15.00 C ATOM 51 CD1 LEU A 173 8.254 2.279 -3.491 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.338 3.796 -1.733 1.00 15.00 C ATOM 0 H LEU A 173 12.233 3.560 -0.814 1.00 15.00 H new ATOM 0 HA LEU A 173 9.339 3.193 -0.345 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.884 4.988 -2.120 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.499 3.667 -3.093 1.00 15.00 H new ATOM 0 HG LEU A 173 8.162 4.398 -3.615 1.00 15.00 H new ATOM 0 HD11 LEU A 173 7.238 2.130 -3.857 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.953 2.211 -4.324 1.00 15.00 H new ATOM 0 HD13 LEU A 173 8.491 1.511 -2.755 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.341 3.605 -2.131 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.557 3.079 -0.942 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.379 4.807 -1.328 1.00 15.00 H new ATOM 64 N PRO A 174 10.022 0.782 -0.483 1.00 15.00 N ATOM 65 CA PRO A 174 10.223 -0.659 -0.670 1.00 15.00 C ATOM 66 C PRO A 174 9.625 -1.149 -1.992 1.00 15.00 C ATOM 67 O PRO A 174 8.475 -0.850 -2.313 1.00 15.00 O ATOM 68 CB PRO A 174 9.507 -1.277 0.540 1.00 15.00 C ATOM 69 CG PRO A 174 9.425 -0.178 1.537 1.00 15.00 C ATOM 70 CD PRO A 174 9.250 1.072 0.730 1.00 15.00 C ATOM 0 HA PRO A 174 11.276 -0.935 -0.725 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.515 -1.640 0.269 1.00 15.00 H new ATOM 0 HB3 PRO A 174 10.061 -2.128 0.935 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.588 -0.327 2.219 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.328 -0.130 2.146 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.201 1.266 0.506 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.632 1.949 1.253 1.00 15.00 H new ATOM 78 N ALA A 175 10.397 -1.932 -2.736 1.00 15.00 N ATOM 79 CA ALA A 175 10.042 -2.274 -4.110 1.00 15.00 C ATOM 80 C ALA A 175 9.196 -3.542 -4.192 1.00 15.00 C ATOM 81 O ALA A 175 8.896 -4.027 -5.283 1.00 15.00 O ATOM 82 CB ALA A 175 11.305 -2.426 -4.943 1.00 15.00 C ATOM 0 H ALA A 175 11.273 -2.342 -2.412 1.00 15.00 H new ATOM 0 HA ALA A 175 9.435 -1.460 -4.507 1.00 15.00 H new ATOM 0 HB1 ALA A 175 11.036 -2.681 -5.968 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.860 -1.488 -4.936 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.925 -3.218 -4.523 1.00 15.00 H new ATOM 88 N GLY A 176 8.812 -4.073 -3.043 1.00 15.00 N ATOM 89 CA GLY A 176 7.886 -5.188 -3.016 1.00 15.00 C ATOM 90 C GLY A 176 6.492 -4.732 -2.638 1.00 15.00 C ATOM 91 O GLY A 176 5.597 -5.546 -2.392 1.00 15.00 O ATOM 0 H GLY A 176 9.124 -3.753 -2.126 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.862 -5.668 -3.994 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.233 -5.935 -2.303 1.00 15.00 H new ATOM 95 N TRP A 177 6.313 -3.418 -2.607 1.00 15.00 N ATOM 96 CA TRP A 177 5.081 -2.813 -2.126 1.00 15.00 C ATOM 97 C TRP A 177 4.405 -2.015 -3.240 1.00 15.00 C ATOM 98 O TRP A 177 5.067 -1.363 -4.050 1.00 15.00 O ATOM 99 CB TRP A 177 5.382 -1.916 -0.915 1.00 15.00 C ATOM 100 CG TRP A 177 6.006 -2.653 0.241 1.00 15.00 C ATOM 101 CD1 TRP A 177 7.186 -3.340 0.231 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.494 -2.768 1.574 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.437 -3.877 1.466 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.415 -3.541 2.308 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.351 -2.296 2.217 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.223 -3.849 3.651 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.160 -2.605 3.552 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.094 -3.375 4.253 1.00 15.00 C ATOM 0 H TRP A 177 7.016 -2.745 -2.914 1.00 15.00 H new ATOM 0 HA TRP A 177 4.395 -3.601 -1.816 1.00 15.00 H new ATOM 0 HB2 TRP A 177 6.050 -1.112 -1.226 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.456 -1.449 -0.580 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.831 -3.445 -0.629 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.253 -4.436 1.716 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.627 -1.699 1.682 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.942 -4.442 4.197 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.277 -2.247 4.060 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.917 -3.599 5.295 1.00 15.00 H new ATOM 119 N GLU A 178 3.085 -2.075 -3.267 1.00 15.00 N ATOM 120 CA GLU A 178 2.289 -1.422 -4.291 1.00 15.00 C ATOM 121 C GLU A 178 1.704 -0.122 -3.755 1.00 15.00 C ATOM 122 O GLU A 178 1.140 -0.099 -2.660 1.00 15.00 O ATOM 123 CB GLU A 178 1.157 -2.350 -4.737 1.00 15.00 C ATOM 124 CG GLU A 178 0.464 -1.886 -6.006 1.00 15.00 C ATOM 125 CD GLU A 178 1.413 -1.865 -7.185 1.00 15.00 C ATOM 126 OE1 GLU A 178 2.135 -0.861 -7.357 1.00 15.00 O ATOM 127 OE2 GLU A 178 1.465 -2.871 -7.924 1.00 15.00 O1- ATOM 0 H GLU A 178 2.532 -2.581 -2.575 1.00 15.00 H new ATOM 0 HA GLU A 178 2.930 -1.196 -5.143 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.558 -3.351 -4.896 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.421 -2.425 -3.936 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.375 -2.547 -6.225 1.00 15.00 H new ATOM 0 HG3 GLU A 178 0.052 -0.889 -5.852 1.00 15.00 H new ATOM 134 N MET A 179 1.811 0.945 -4.535 1.00 15.00 N ATOM 135 CA MET A 179 1.286 2.234 -4.116 1.00 15.00 C ATOM 136 C MET A 179 -0.157 2.390 -4.565 1.00 15.00 C ATOM 137 O MET A 179 -0.427 2.595 -5.748 1.00 15.00 O ATOM 138 CB MET A 179 2.098 3.396 -4.694 1.00 15.00 C ATOM 139 CG MET A 179 3.592 3.325 -4.437 1.00 15.00 C ATOM 140 SD MET A 179 4.024 3.636 -2.717 1.00 15.00 S ATOM 141 CE MET A 179 3.569 5.362 -2.574 1.00 15.00 C ATOM 0 H MET A 179 2.253 0.943 -5.454 1.00 15.00 H new ATOM 0 HA MET A 179 1.352 2.262 -3.028 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.931 3.436 -5.770 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.717 4.328 -4.278 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.959 2.340 -4.726 1.00 15.00 H new ATOM 0 HG3 MET A 179 4.099 4.052 -5.071 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.095 5.808 -1.730 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.840 5.887 -3.490 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.494 5.443 -2.415 1.00 15.00 H new ATOM 151 N ALA A 180 -1.082 2.265 -3.633 1.00 15.00 N ATOM 152 CA ALA A 180 -2.472 2.555 -3.913 1.00 15.00 C ATOM 153 C ALA A 180 -2.829 3.907 -3.321 1.00 15.00 C ATOM 154 O ALA A 180 -3.182 4.013 -2.144 1.00 15.00 O ATOM 155 CB ALA A 180 -3.378 1.463 -3.374 1.00 15.00 C ATOM 0 H ALA A 180 -0.895 1.965 -2.676 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.620 2.589 -4.992 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.416 1.708 -3.599 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.120 0.513 -3.841 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.250 1.384 -2.295 1.00 15.00 H new ATOM 161 N LYS A 181 -2.688 4.944 -4.131 1.00 15.00 N ATOM 162 CA LYS A 181 -2.895 6.302 -3.668 1.00 15.00 C ATOM 163 C LYS A 181 -4.162 6.882 -4.280 1.00 15.00 C ATOM 164 O LYS A 181 -4.199 7.182 -5.473 1.00 15.00 O ATOM 165 CB LYS A 181 -1.695 7.182 -4.037 1.00 15.00 C ATOM 166 CG LYS A 181 -0.354 6.668 -3.521 1.00 15.00 C ATOM 167 CD LYS A 181 0.753 7.677 -3.780 1.00 15.00 C ATOM 168 CE LYS A 181 0.956 7.920 -5.269 1.00 15.00 C ATOM 169 NZ LYS A 181 1.959 8.986 -5.521 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.430 4.868 -5.115 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.000 6.281 -2.583 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.644 7.269 -5.122 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.861 8.185 -3.644 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.425 6.467 -2.452 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.111 5.723 -4.008 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.510 8.618 -3.287 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.683 7.318 -3.340 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.280 6.996 -5.748 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.006 8.199 -5.725 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 2.070 9.123 -6.546 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.638 9.874 -5.086 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 2.872 8.708 -5.108 1.00 15.00 H new ATOM 183 N THR A 182 -5.205 7.007 -3.475 1.00 15.00 N ATOM 184 CA THR A 182 -6.450 7.588 -3.944 1.00 15.00 C ATOM 185 C THR A 182 -6.549 9.045 -3.503 1.00 15.00 C ATOM 186 O THR A 182 -6.219 9.385 -2.359 1.00 15.00 O ATOM 187 CB THR A 182 -7.674 6.806 -3.427 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.733 6.874 -2.000 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.612 5.349 -3.865 1.00 15.00 C ATOM 0 H THR A 182 -5.213 6.715 -2.498 1.00 15.00 H new ATOM 0 HA THR A 182 -6.449 7.533 -5.033 1.00 15.00 H new ATOM 0 HB THR A 182 -8.570 7.260 -3.850 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.951 6.423 -1.618 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.486 4.818 -3.488 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.597 5.297 -4.954 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.708 4.888 -3.467 1.00 15.00 H new ATOM 197 N SER A 183 -7.024 9.897 -4.401 1.00 15.00 N ATOM 198 CA SER A 183 -7.090 11.329 -4.148 1.00 15.00 C ATOM 199 C SER A 183 -8.152 11.636 -3.093 1.00 15.00 C ATOM 200 O SER A 183 -8.192 12.734 -2.536 1.00 15.00 O ATOM 201 CB SER A 183 -7.385 12.082 -5.452 1.00 15.00 C ATOM 202 OG SER A 183 -7.244 13.484 -5.287 1.00 15.00 O ATOM 0 H SER A 183 -7.372 9.618 -5.318 1.00 15.00 H new ATOM 0 HA SER A 183 -6.125 11.664 -3.766 1.00 15.00 H new ATOM 0 HB2 SER A 183 -6.708 11.737 -6.234 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.398 11.854 -5.784 1.00 15.00 H new ATOM 0 HG SER A 183 -7.538 13.739 -4.388 1.00 15.00 H new ATOM 208 N SER A 184 -9.011 10.655 -2.826 1.00 15.00 N ATOM 209 CA SER A 184 -10.047 10.788 -1.813 1.00 15.00 C ATOM 210 C SER A 184 -9.433 10.875 -0.416 1.00 15.00 C ATOM 211 O SER A 184 -10.114 11.228 0.550 1.00 15.00 O ATOM 212 CB SER A 184 -11.027 9.613 -1.891 1.00 15.00 C ATOM 213 OG SER A 184 -12.139 9.812 -1.032 1.00 15.00 O ATOM 0 H SER A 184 -9.007 9.754 -3.303 1.00 15.00 H new ATOM 0 HA SER A 184 -10.593 11.711 -2.005 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.374 9.494 -2.917 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.515 8.690 -1.618 1.00 15.00 H new ATOM 0 HG SER A 184 -11.865 10.354 -0.263 1.00 15.00 H new ATOM 219 N GLY A 185 -8.156 10.518 -0.310 1.00 15.00 N ATOM 220 CA GLY A 185 -7.469 10.581 0.963 1.00 15.00 C ATOM 221 C GLY A 185 -7.225 9.212 1.563 1.00 15.00 C ATOM 222 O GLY A 185 -7.171 9.063 2.784 1.00 15.00 O ATOM 0 H GLY A 185 -7.585 10.185 -1.087 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.515 11.091 0.832 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -8.057 11.179 1.659 1.00 15.00 H new ATOM 226 N GLN A 186 -7.076 8.209 0.709 1.00 15.00 N ATOM 227 CA GLN A 186 -6.798 6.856 1.167 1.00 15.00 C ATOM 228 C GLN A 186 -5.539 6.328 0.500 1.00 15.00 C ATOM 229 O GLN A 186 -5.533 6.007 -0.688 1.00 15.00 O ATOM 230 CB GLN A 186 -7.990 5.931 0.892 1.00 15.00 C ATOM 231 CG GLN A 186 -9.204 6.243 1.751 1.00 15.00 C ATOM 232 CD GLN A 186 -10.467 5.530 1.294 1.00 15.00 C ATOM 233 OE1 GLN A 186 -11.572 6.033 1.487 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.320 4.368 0.677 1.00 15.00 N ATOM 0 H GLN A 186 -7.143 8.307 -0.304 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.637 6.880 2.245 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.267 6.010 -0.159 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.687 4.898 1.065 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.991 5.964 2.783 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.379 7.319 1.742 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.387 3.981 0.534 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.140 3.860 0.344 1.00 15.00 H new ATOM 243 N ARG A 187 -4.463 6.286 1.261 1.00 15.00 N ATOM 244 CA ARG A 187 -3.193 5.800 0.759 1.00 15.00 C ATOM 245 C ARG A 187 -2.792 4.529 1.509 1.00 15.00 C ATOM 246 O ARG A 187 -2.492 4.579 2.701 1.00 15.00 O ATOM 247 CB ARG A 187 -2.113 6.885 0.892 1.00 15.00 C ATOM 248 CG ARG A 187 -1.991 7.472 2.293 1.00 15.00 C ATOM 249 CD ARG A 187 -1.084 8.694 2.323 1.00 15.00 C ATOM 250 NE ARG A 187 0.313 8.379 2.013 1.00 15.00 N ATOM 251 CZ ARG A 187 1.294 9.288 2.014 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.036 10.552 2.321 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.538 8.934 1.724 1.00 15.00 N ATOM 0 H ARG A 187 -4.444 6.585 2.236 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.295 5.559 -0.299 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.151 6.463 0.601 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.333 7.690 0.190 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.981 7.746 2.658 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.600 6.713 2.971 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -1.452 9.430 1.608 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -1.136 9.154 3.310 1.00 15.00 H new ATOM 0 HE ARG A 187 0.550 7.414 1.784 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.085 10.835 2.558 1.00 15.00 H new ATOM 0 HH12 ARG A 187 1.788 11.241 2.320 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.752 7.963 1.498 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.281 9.633 1.727 1.00 15.00 H new ATOM 267 N TYR A 188 -2.826 3.387 0.834 1.00 15.00 N ATOM 268 CA TYR A 188 -2.469 2.133 1.471 1.00 15.00 C ATOM 269 C TYR A 188 -1.518 1.346 0.587 1.00 15.00 C ATOM 270 O TYR A 188 -1.569 1.444 -0.641 1.00 15.00 O ATOM 271 CB TYR A 188 -3.722 1.304 1.801 1.00 15.00 C ATOM 272 CG TYR A 188 -4.594 0.958 0.611 1.00 15.00 C ATOM 273 CD1 TYR A 188 -4.348 -0.178 -0.150 1.00 15.00 C ATOM 274 CD2 TYR A 188 -5.676 1.758 0.260 1.00 15.00 C ATOM 275 CE1 TYR A 188 -5.151 -0.506 -1.222 1.00 15.00 C ATOM 276 CE2 TYR A 188 -6.478 1.438 -0.816 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.212 0.308 -1.554 1.00 15.00 C ATOM 278 OH TYR A 188 -7.024 -0.025 -2.612 1.00 15.00 O ATOM 0 H TYR A 188 -3.095 3.306 -0.146 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.963 2.358 2.410 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.410 0.378 2.285 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.323 1.855 2.525 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -3.513 -0.815 0.102 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -5.892 2.644 0.839 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -4.949 -1.397 -1.799 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -7.312 2.072 -1.078 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.725 0.652 -2.712 1.00 15.00 H new ATOM 288 N PHE A 189 -0.664 0.559 1.212 1.00 15.00 N ATOM 289 CA PHE A 189 0.361 -0.166 0.492 1.00 15.00 C ATOM 290 C PHE A 189 0.070 -1.660 0.480 1.00 15.00 C ATOM 291 O PHE A 189 -0.233 -2.259 1.514 1.00 15.00 O ATOM 292 CB PHE A 189 1.731 0.101 1.119 1.00 15.00 C ATOM 293 CG PHE A 189 2.076 1.560 1.198 1.00 15.00 C ATOM 294 CD1 PHE A 189 2.082 2.335 0.054 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.374 2.160 2.411 1.00 15.00 C ATOM 296 CE1 PHE A 189 2.382 3.680 0.109 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.675 3.508 2.477 1.00 15.00 C ATOM 298 CZ PHE A 189 2.680 4.270 1.323 1.00 15.00 C ATOM 0 H PHE A 189 -0.661 0.406 2.220 1.00 15.00 H new ATOM 0 HA PHE A 189 0.366 0.185 -0.540 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.752 -0.325 2.122 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.495 -0.415 0.537 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.848 1.881 -0.897 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.371 1.568 3.315 1.00 15.00 H new ATOM 0 HE1 PHE A 189 2.384 4.271 -0.795 1.00 15.00 H new ATOM 0 HE2 PHE A 189 2.906 3.965 3.428 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.916 5.323 1.370 1.00 15.00 H new ATOM 308 N LEU A 190 0.162 -2.252 -0.696 1.00 15.00 N ATOM 309 CA LEU A 190 0.039 -3.693 -0.842 1.00 15.00 C ATOM 310 C LEU A 190 1.397 -4.362 -0.705 1.00 15.00 C ATOM 311 O LEU A 190 2.363 -3.910 -1.305 1.00 15.00 O ATOM 312 CB LEU A 190 -0.521 -4.068 -2.215 1.00 15.00 C ATOM 313 CG LEU A 190 -2.037 -4.185 -2.344 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.358 -5.156 -3.471 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.668 -4.651 -1.040 1.00 15.00 C ATOM 0 H LEU A 190 0.323 -1.754 -1.571 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.639 -4.032 -0.059 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.178 -3.324 -2.934 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.083 -5.022 -2.509 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.453 -3.204 -2.571 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.439 -5.249 -3.574 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -1.935 -4.783 -4.404 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.930 -6.132 -3.243 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.748 -4.724 -1.164 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.267 -5.628 -0.770 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.442 -3.935 -0.250 1.00 15.00 H new ATOM 327 N ASN A 191 1.491 -5.445 0.042 1.00 15.00 N ATOM 328 CA ASN A 191 2.698 -6.250 -0.002 1.00 15.00 C ATOM 329 C ASN A 191 2.491 -7.299 -1.068 1.00 15.00 C ATOM 330 O ASN A 191 1.703 -8.211 -0.862 1.00 15.00 O ATOM 331 CB ASN A 191 3.004 -6.954 1.329 1.00 15.00 C ATOM 332 CG ASN A 191 3.159 -6.026 2.526 1.00 15.00 C ATOM 333 OD1 ASN A 191 3.950 -6.297 3.426 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.389 -4.952 2.569 1.00 15.00 N ATOM 0 H ASN A 191 0.765 -5.783 0.673 1.00 15.00 H new ATOM 0 HA ASN A 191 3.542 -5.593 -0.211 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.204 -7.664 1.540 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.921 -7.532 1.215 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.441 -4.319 3.367 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.743 -4.757 1.804 1.00 15.00 H new ATOM 341 N HIS A 192 3.156 -7.168 -2.211 1.00 15.00 N ATOM 342 CA HIS A 192 2.960 -8.120 -3.310 1.00 15.00 C ATOM 343 C HIS A 192 3.560 -9.478 -2.972 1.00 15.00 C ATOM 344 O HIS A 192 3.406 -10.442 -3.716 1.00 15.00 O ATOM 345 CB HIS A 192 3.579 -7.612 -4.613 1.00 15.00 C ATOM 346 CG HIS A 192 2.689 -6.712 -5.414 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.562 -7.157 -6.075 1.00 15.00 N ATOM 348 CD2 HIS A 192 2.778 -5.390 -5.679 1.00 15.00 C ATOM 349 CE1 HIS A 192 1.002 -6.147 -6.710 1.00 15.00 C ATOM 350 NE2 HIS A 192 1.718 -5.064 -6.490 1.00 15.00 N ATOM 0 H HIS A 192 3.827 -6.425 -2.404 1.00 15.00 H new ATOM 0 HA HIS A 192 1.884 -8.223 -3.447 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.499 -7.077 -4.379 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.856 -8.469 -5.227 1.00 15.00 H new ATOM 0 HD2 HIS A 192 3.541 -4.715 -5.320 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.106 -6.199 -7.310 1.00 15.00 H new ATOM 0 HE2 HIS A 192 1.518 -4.135 -6.861 1.00 15.00 H new ATOM 359 N ILE A 193 4.248 -9.536 -1.846 1.00 15.00 N ATOM 360 CA ILE A 193 4.907 -10.754 -1.410 1.00 15.00 C ATOM 361 C ILE A 193 3.956 -11.580 -0.556 1.00 15.00 C ATOM 362 O ILE A 193 3.763 -12.773 -0.782 1.00 15.00 O ATOM 363 CB ILE A 193 6.167 -10.430 -0.581 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.773 -9.095 -1.029 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.189 -11.549 -0.711 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.784 -8.044 0.059 1.00 15.00 C ATOM 0 H ILE A 193 4.365 -8.746 -1.212 1.00 15.00 H new ATOM 0 HA ILE A 193 5.198 -11.317 -2.297 1.00 15.00 H new ATOM 0 HB ILE A 193 5.880 -10.344 0.467 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.794 -9.265 -1.370 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.210 -8.717 -1.883 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.072 -11.306 -0.120 1.00 15.00 H new ATOM 0 HG22 ILE A 193 6.756 -12.481 -0.349 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.472 -11.663 -1.757 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.226 -7.125 -0.327 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.763 -7.846 0.384 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.371 -8.402 0.905 1.00 15.00 H new ATOM 378 N ASP A 194 3.358 -10.919 0.422 1.00 15.00 N ATOM 379 CA ASP A 194 2.430 -11.569 1.336 1.00 15.00 C ATOM 380 C ASP A 194 0.997 -11.434 0.831 1.00 15.00 C ATOM 381 O ASP A 194 0.092 -12.121 1.315 1.00 15.00 O ATOM 382 CB ASP A 194 2.534 -10.942 2.730 1.00 15.00 C ATOM 383 CG ASP A 194 3.898 -11.104 3.367 1.00 15.00 C ATOM 384 OD1 ASP A 194 4.835 -10.378 2.974 1.00 15.00 O ATOM 385 OD2 ASP A 194 4.037 -11.942 4.284 1.00 15.00 O1- ATOM 0 H ASP A 194 3.500 -9.926 0.605 1.00 15.00 H new ATOM 0 HA ASP A 194 2.692 -12.626 1.391 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.299 -9.880 2.660 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.783 -11.393 3.379 1.00 15.00 H new ATOM 390 N GLN A 195 0.810 -10.525 -0.129 1.00 15.00 N ATOM 391 CA GLN A 195 -0.509 -10.155 -0.651 1.00 15.00 C ATOM 392 C GLN A 195 -1.332 -9.514 0.461 1.00 15.00 C ATOM 393 O GLN A 195 -2.562 -9.585 0.478 1.00 15.00 O ATOM 394 CB GLN A 195 -1.220 -11.374 -1.248 1.00 15.00 C ATOM 395 CG GLN A 195 -2.179 -11.031 -2.381 1.00 15.00 C ATOM 396 CD GLN A 195 -1.487 -10.394 -3.580 1.00 15.00 C ATOM 397 OE1 GLN A 195 -0.481 -9.693 -3.448 1.00 15.00 O ATOM 398 NE2 GLN A 195 -2.016 -10.646 -4.767 1.00 15.00 N ATOM 0 H GLN A 195 1.578 -10.019 -0.571 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.389 -9.429 -1.455 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.471 -12.075 -1.617 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.772 -11.884 -0.459 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.689 -11.938 -2.704 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -2.944 -10.351 -2.007 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -2.849 -11.230 -4.841 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -1.591 -10.256 -5.608 1.00 15.00 H new ATOM 407 N THR A 196 -0.626 -8.826 1.349 1.00 15.00 N ATOM 408 CA THR A 196 -1.232 -8.223 2.528 1.00 15.00 C ATOM 409 C THR A 196 -1.566 -6.754 2.313 1.00 15.00 C ATOM 410 O THR A 196 -0.897 -6.049 1.551 1.00 15.00 O ATOM 411 CB THR A 196 -0.312 -8.344 3.752 1.00 15.00 C ATOM 412 OG1 THR A 196 1.049 -8.156 3.360 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.472 -9.690 4.426 1.00 15.00 C ATOM 0 H THR A 196 0.379 -8.671 1.272 1.00 15.00 H new ATOM 0 HA THR A 196 -2.156 -8.772 2.707 1.00 15.00 H new ATOM 0 HB THR A 196 -0.595 -7.570 4.466 1.00 15.00 H new ATOM 0 HG1 THR A 196 1.629 -8.233 4.146 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.192 -9.746 5.289 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.504 -9.812 4.754 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.219 -10.482 3.721 1.00 15.00 H new ATOM 421 N THR A 197 -2.604 -6.308 2.998 1.00 15.00 N ATOM 422 CA THR A 197 -3.056 -4.933 2.926 1.00 15.00 C ATOM 423 C THR A 197 -2.555 -4.127 4.130 1.00 15.00 C ATOM 424 O THR A 197 -2.930 -4.412 5.268 1.00 15.00 O ATOM 425 CB THR A 197 -4.594 -4.904 2.873 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.132 -5.826 3.835 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.098 -5.266 1.486 1.00 15.00 C ATOM 0 H THR A 197 -3.159 -6.894 3.622 1.00 15.00 H new ATOM 0 HA THR A 197 -2.649 -4.477 2.023 1.00 15.00 H new ATOM 0 HB THR A 197 -4.924 -3.892 3.108 1.00 15.00 H new ATOM 0 HG1 THR A 197 -4.630 -5.754 4.673 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.188 -5.238 1.476 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.710 -4.552 0.760 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.758 -6.269 1.226 1.00 15.00 H new ATOM 435 N THR A 198 -1.708 -3.132 3.882 1.00 15.00 N ATOM 436 CA THR A 198 -1.116 -2.344 4.961 1.00 15.00 C ATOM 437 C THR A 198 -1.528 -0.862 4.878 1.00 15.00 C ATOM 438 O THR A 198 -1.513 -0.272 3.797 1.00 15.00 O ATOM 439 CB THR A 198 0.424 -2.439 4.906 1.00 15.00 C ATOM 440 OG1 THR A 198 0.825 -3.809 4.769 1.00 15.00 O ATOM 441 CG2 THR A 198 1.060 -1.850 6.157 1.00 15.00 C ATOM 0 H THR A 198 -1.416 -2.852 2.946 1.00 15.00 H new ATOM 0 HA THR A 198 -1.485 -2.754 5.901 1.00 15.00 H new ATOM 0 HB THR A 198 0.763 -1.865 4.044 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.699 -3.938 5.193 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.145 -1.932 6.087 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.781 -0.800 6.247 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.711 -2.395 7.034 1.00 15.00 H new ATOM 449 N TRP A 199 -1.901 -0.269 6.017 1.00 15.00 N ATOM 450 CA TRP A 199 -2.207 1.168 6.077 1.00 15.00 C ATOM 451 C TRP A 199 -1.036 1.962 6.653 1.00 15.00 C ATOM 452 O TRP A 199 -1.049 3.194 6.649 1.00 15.00 O ATOM 453 CB TRP A 199 -3.437 1.439 6.951 1.00 15.00 C ATOM 454 CG TRP A 199 -4.754 1.140 6.308 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.565 0.075 6.569 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.428 1.927 5.317 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.702 0.152 5.803 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.640 1.277 5.024 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.125 3.120 4.650 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.546 1.779 4.090 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.026 3.614 3.724 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.224 2.944 3.453 1.00 15.00 C ATOM 0 H TRP A 199 -1.999 -0.757 6.907 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.402 1.485 5.053 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.353 0.847 7.862 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.426 2.487 7.250 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.345 -0.713 7.274 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.469 -0.520 5.813 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.204 3.645 4.855 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.471 1.264 3.877 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.801 4.532 3.202 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.908 3.356 2.726 1.00 15.00 H new ATOM 473 N GLN A 200 -0.037 1.258 7.162 1.00 15.00 N ATOM 474 CA GLN A 200 1.041 1.897 7.904 1.00 15.00 C ATOM 475 C GLN A 200 2.291 2.049 7.054 1.00 15.00 C ATOM 476 O GLN A 200 2.566 1.223 6.182 1.00 15.00 O ATOM 477 CB GLN A 200 1.372 1.079 9.149 1.00 15.00 C ATOM 478 CG GLN A 200 0.204 0.924 10.107 1.00 15.00 C ATOM 479 CD GLN A 200 0.585 0.168 11.362 1.00 15.00 C ATOM 480 OE1 GLN A 200 1.731 0.235 11.819 1.00 15.00 O ATOM 481 NE2 GLN A 200 -0.365 -0.561 11.924 1.00 15.00 N ATOM 0 H GLN A 200 0.051 0.245 7.076 1.00 15.00 H new ATOM 0 HA GLN A 200 0.700 2.892 8.192 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.713 0.090 8.843 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.201 1.553 9.675 1.00 15.00 H new ATOM 0 HG2 GLN A 200 -0.172 1.910 10.380 1.00 15.00 H new ATOM 0 HG3 GLN A 200 -0.609 0.401 9.603 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -1.298 -0.588 11.513 1.00 15.00 H new ATOM 0 HE22 GLN A 200 -0.164 -1.097 12.769 1.00 15.00 H new ATOM 490 N ASP A 201 3.056 3.097 7.340 1.00 15.00 N ATOM 491 CA ASP A 201 4.323 3.344 6.658 1.00 15.00 C ATOM 492 C ASP A 201 5.329 2.244 7.003 1.00 15.00 C ATOM 493 O ASP A 201 5.692 2.060 8.166 1.00 15.00 O ATOM 494 CB ASP A 201 4.885 4.713 7.062 1.00 15.00 C ATOM 495 CG ASP A 201 6.094 5.126 6.242 1.00 15.00 C ATOM 496 OD1 ASP A 201 7.164 4.493 6.373 1.00 15.00 O ATOM 497 OD2 ASP A 201 5.984 6.096 5.464 1.00 15.00 O1- ATOM 0 H ASP A 201 2.819 3.795 8.045 1.00 15.00 H new ATOM 0 HA ASP A 201 4.147 3.339 5.582 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.105 5.466 6.952 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.160 4.690 8.117 1.00 15.00 H new ATOM 502 N PRO A 202 5.784 1.487 5.996 1.00 15.00 N ATOM 503 CA PRO A 202 6.696 0.363 6.202 1.00 15.00 C ATOM 504 C PRO A 202 8.103 0.782 6.637 1.00 15.00 C ATOM 505 O PRO A 202 8.888 -0.053 7.089 1.00 15.00 O ATOM 506 CB PRO A 202 6.734 -0.346 4.848 1.00 15.00 C ATOM 507 CG PRO A 202 6.267 0.654 3.847 1.00 15.00 C ATOM 508 CD PRO A 202 5.411 1.652 4.581 1.00 15.00 C ATOM 0 HA PRO A 202 6.345 -0.271 7.016 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.742 -0.689 4.616 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.090 -1.226 4.850 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.115 1.149 3.373 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.698 0.168 3.054 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.602 2.668 4.236 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.350 1.456 4.425 1.00 15.00 H new ATOM 516 N ARG A 203 8.433 2.061 6.484 1.00 15.00 N ATOM 517 CA ARG A 203 9.784 2.536 6.779 1.00 15.00 C ATOM 518 C ARG A 203 9.898 3.019 8.221 1.00 15.00 C ATOM 519 O ARG A 203 10.999 3.109 8.764 1.00 15.00 O ATOM 520 CB ARG A 203 10.211 3.673 5.838 1.00 15.00 C ATOM 521 CG ARG A 203 10.427 3.267 4.385 1.00 15.00 C ATOM 522 CD ARG A 203 9.125 2.910 3.683 1.00 15.00 C ATOM 523 NE ARG A 203 8.115 3.963 3.806 1.00 15.00 N ATOM 524 CZ ARG A 203 7.343 4.387 2.803 1.00 15.00 C ATOM 525 NH1 ARG A 203 7.488 3.881 1.585 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 6.430 5.320 3.023 1.00 15.00 N ATOM 0 H ARG A 203 7.790 2.784 6.160 1.00 15.00 H new ATOM 0 HA ARG A 203 10.448 1.685 6.626 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.452 4.455 5.871 1.00 15.00 H new ATOM 0 HB3 ARG A 203 11.135 4.110 6.218 1.00 15.00 H new ATOM 0 HG2 ARG A 203 10.913 4.084 3.851 1.00 15.00 H new ATOM 0 HG3 ARG A 203 11.104 2.413 4.346 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.324 2.723 2.628 1.00 15.00 H new ATOM 0 HD3 ARG A 203 8.732 1.983 4.102 1.00 15.00 H new ATOM 0 HE ARG A 203 7.993 4.402 4.719 1.00 15.00 H new ATOM 0 HH11 ARG A 203 8.192 3.164 1.411 1.00 15.00 H new ATOM 0 HH12 ARG A 203 6.895 4.209 0.823 1.00 15.00 H new ATOM 0 HH21 ARG A 203 6.318 5.713 3.957 1.00 15.00 H new ATOM 0 HH22 ARG A 203 5.839 5.646 2.258 1.00 15.00 H new ATOM 540 N LYS A 204 8.769 3.364 8.832 1.00 15.00 N ATOM 541 CA LYS A 204 8.775 3.822 10.220 1.00 15.00 C ATOM 542 C LYS A 204 8.748 2.636 11.180 1.00 15.00 C ATOM 543 O LYS A 204 8.993 2.786 12.379 1.00 15.00 O ATOM 544 CB LYS A 204 7.616 4.803 10.498 1.00 15.00 C ATOM 545 CG LYS A 204 6.217 4.256 10.235 1.00 15.00 C ATOM 546 CD LYS A 204 5.726 3.363 11.365 1.00 15.00 C ATOM 547 CE LYS A 204 4.365 2.767 11.060 1.00 15.00 C ATOM 548 NZ LYS A 204 3.934 1.816 12.117 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.848 3.336 8.396 1.00 15.00 H new ATOM 0 HA LYS A 204 9.703 4.368 10.389 1.00 15.00 H new ATOM 0 HB2 LYS A 204 7.673 5.121 11.539 1.00 15.00 H new ATOM 0 HB3 LYS A 204 7.761 5.693 9.885 1.00 15.00 H new ATOM 0 HG2 LYS A 204 5.523 5.086 10.103 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.219 3.691 9.303 1.00 15.00 H new ATOM 0 HD2 LYS A 204 6.445 2.561 11.533 1.00 15.00 H new ATOM 0 HD3 LYS A 204 5.671 3.941 12.288 1.00 15.00 H new ATOM 0 HE2 LYS A 204 3.630 3.566 10.967 1.00 15.00 H new ATOM 0 HE3 LYS A 204 4.399 2.253 10.099 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 3.118 1.267 11.778 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 4.717 1.169 12.342 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 3.665 2.345 12.971 1.00 15.00 H new ATOM 562 N ALA A 205 8.422 1.466 10.647 1.00 15.00 N ATOM 563 CA ALA A 205 8.380 0.245 11.436 1.00 15.00 C ATOM 564 C ALA A 205 9.789 -0.289 11.658 1.00 15.00 C ATOM 565 O ALA A 205 10.322 -0.962 10.752 1.00 15.00 O ATOM 566 CB ALA A 205 7.506 -0.797 10.752 1.00 15.00 C ATOM 567 OXT ALA A 205 10.367 -0.013 12.728 1.00 15.00 O ATOM 0 H ALA A 205 8.181 1.338 9.664 1.00 15.00 H new ATOM 0 HA ALA A 205 7.943 0.470 12.409 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.484 -1.705 11.354 1.00 15.00 H new ATOM 0 HB2 ALA A 205 6.493 -0.408 10.644 1.00 15.00 H new ATOM 0 HB3 ALA A 205 7.914 -1.024 9.767 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -5.443 -3.602 -14.204 1.00 15.00 N ATOM 575 CA SER B 201 -5.166 -4.354 -12.964 1.00 15.00 C ATOM 576 C SER B 201 -4.092 -3.648 -12.141 1.00 15.00 C ATOM 577 O SER B 201 -2.930 -4.063 -12.115 1.00 15.00 O ATOM 578 CB SER B 201 -4.734 -5.783 -13.299 1.00 15.00 C ATOM 579 OG SER B 201 -5.697 -6.423 -14.124 1.00 15.00 O ATOM 0 HA SER B 201 -6.079 -4.397 -12.370 1.00 15.00 H new ATOM 0 HB2 SER B 201 -3.769 -5.766 -13.805 1.00 15.00 H new ATOM 0 HB3 SER B 201 -4.601 -6.352 -12.379 1.00 15.00 H new ATOM 0 HG SER B 201 -6.067 -5.774 -14.759 1.00 15.00 H new ATOM 587 N THR B 202 -4.479 -2.546 -11.513 1.00 15.00 N ATOM 588 CA THR B 202 -3.571 -1.753 -10.698 1.00 15.00 C ATOM 589 C THR B 202 -4.281 -1.245 -9.449 1.00 15.00 C ATOM 590 O THR B 202 -3.793 -0.346 -8.767 1.00 15.00 O ATOM 591 CB THR B 202 -3.035 -0.543 -11.495 1.00 15.00 C ATOM 592 OG1 THR B 202 -4.105 0.053 -12.249 1.00 15.00 O ATOM 593 CG2 THR B 202 -1.907 -0.952 -12.433 1.00 15.00 C ATOM 0 H THR B 202 -5.429 -2.178 -11.554 1.00 15.00 H new ATOM 0 HA THR B 202 -2.738 -2.394 -10.410 1.00 15.00 H new ATOM 0 HB THR B 202 -2.637 0.182 -10.785 1.00 15.00 H new ATOM 0 HG1 THR B 202 -3.762 0.821 -12.752 1.00 15.00 H new ATOM 0 HG21 THR B 202 -1.552 -0.078 -12.979 1.00 15.00 H new ATOM 0 HG22 THR B 202 -1.087 -1.375 -11.853 1.00 15.00 H new ATOM 0 HG23 THR B 202 -2.273 -1.697 -13.140 1.00 15.00 H new ATOM 601 N TYR B 203 -5.427 -1.839 -9.140 1.00 15.00 N ATOM 602 CA TYR B 203 -6.273 -1.323 -8.077 1.00 15.00 C ATOM 603 C TYR B 203 -7.022 -2.455 -7.378 1.00 15.00 C ATOM 604 O TYR B 203 -7.787 -3.182 -8.012 1.00 15.00 O ATOM 605 CB TYR B 203 -7.265 -0.319 -8.673 1.00 15.00 C ATOM 606 CG TYR B 203 -8.021 0.496 -7.649 1.00 15.00 C ATOM 607 CD1 TYR B 203 -7.483 1.673 -7.144 1.00 15.00 C ATOM 608 CD2 TYR B 203 -9.270 0.095 -7.196 1.00 15.00 C ATOM 609 CE1 TYR B 203 -8.168 2.425 -6.211 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.960 0.842 -6.266 1.00 15.00 C ATOM 611 CZ TYR B 203 -9.405 2.005 -5.777 1.00 15.00 C ATOM 612 OH TYR B 203 -10.093 2.750 -4.851 1.00 15.00 O ATOM 0 H TYR B 203 -5.788 -2.671 -9.607 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.649 -0.828 -7.333 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -6.724 0.360 -9.332 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -7.982 -0.859 -9.291 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -6.514 2.005 -7.487 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -9.708 -0.816 -7.578 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -7.737 3.336 -5.824 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.931 0.518 -5.922 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.594 2.152 -4.257 1.00 15.00 H new ATOM 622 N PRO B 204 -6.787 -2.642 -6.069 1.00 15.00 N ATOM 623 CA PRO B 204 -7.529 -3.617 -5.275 1.00 15.00 C ATOM 624 C PRO B 204 -8.920 -3.105 -4.865 1.00 15.00 C ATOM 625 O PRO B 204 -9.724 -2.724 -5.716 1.00 15.00 O ATOM 626 CB PRO B 204 -6.636 -3.852 -4.052 1.00 15.00 C ATOM 627 CG PRO B 204 -5.712 -2.679 -3.966 1.00 15.00 C ATOM 628 CD PRO B 204 -5.760 -1.940 -5.281 1.00 15.00 C ATOM 0 HA PRO B 204 -7.730 -4.530 -5.836 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.235 -3.940 -3.146 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -6.075 -4.781 -4.155 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.009 -2.021 -3.150 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.696 -3.011 -3.754 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -6.020 -0.891 -5.136 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.793 -1.962 -5.783 1.00 15.00 H new ATOM 636 N HIS B 205 -9.213 -3.130 -3.569 1.00 15.00 N ATOM 637 CA HIS B 205 -10.515 -2.690 -3.060 1.00 15.00 C ATOM 638 C HIS B 205 -10.355 -2.126 -1.646 1.00 15.00 C ATOM 639 O HIS B 205 -11.312 -2.061 -0.874 1.00 15.00 O ATOM 640 CB HIS B 205 -11.503 -3.872 -3.082 1.00 15.00 C ATOM 641 CG HIS B 205 -12.893 -3.535 -2.627 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.531 -2.354 -2.946 1.00 15.00 N ATOM 643 CD2 HIS B 205 -13.759 -4.227 -1.850 1.00 15.00 C ATOM 644 CE1 HIS B 205 -14.724 -2.338 -2.385 1.00 15.00 C ATOM 645 NE2 HIS B 205 -14.889 -3.460 -1.712 1.00 15.00 N ATOM 0 H HIS B 205 -8.567 -3.450 -2.847 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.913 -1.899 -3.696 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.553 -4.267 -4.097 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.111 -4.668 -2.449 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.592 -5.203 -1.418 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -15.446 -1.539 -2.464 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -15.719 -3.716 -1.177 1.00 15.00 H new HETATM 654 N SEP B 206 -9.139 -1.650 -1.359 1.00 15.00 N HETATM 655 CA SEP B 206 -8.745 -1.153 -0.034 1.00 15.00 C HETATM 656 CB SEP B 206 -9.405 0.206 0.294 1.00 15.00 C HETATM 657 OG SEP B 206 -10.490 0.513 -0.562 1.00 15.00 O HETATM 658 C SEP B 206 -8.986 -2.169 1.093 1.00 15.00 C HETATM 659 O SEP B 206 -9.880 -3.013 1.035 1.00 15.00 O HETATM 660 P SEP B 206 -10.404 1.588 -1.775 1.00 15.00 P HETATM 661 O1P SEP B 206 -11.669 2.330 -1.833 1.00 15.00 O HETATM 662 O2P SEP B 206 -9.284 2.497 -1.523 1.00 15.00 O HETATM 663 O3P SEP B 206 -10.199 0.856 -3.030 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.755 0.194 1.326 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.656 0.995 0.220 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.667 -1.000 -0.089 1.00 15.00 H new ATOM 668 N PRO B 207 -8.158 -2.103 2.146 1.00 15.00 N ATOM 669 CA PRO B 207 -8.289 -2.969 3.318 1.00 15.00 C ATOM 670 C PRO B 207 -9.530 -2.627 4.138 1.00 15.00 C ATOM 671 O PRO B 207 -9.931 -3.372 5.032 1.00 15.00 O ATOM 672 CB PRO B 207 -7.015 -2.699 4.130 1.00 15.00 C ATOM 673 CG PRO B 207 -6.119 -1.912 3.230 1.00 15.00 C ATOM 674 CD PRO B 207 -7.017 -1.188 2.278 1.00 15.00 C ATOM 0 HA PRO B 207 -8.402 -4.016 3.038 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.241 -2.143 5.040 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -6.541 -3.632 4.436 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.511 -1.211 3.802 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.431 -2.567 2.695 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.321 -0.217 2.668 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.530 -1.008 1.320 1.00 15.00 H new ATOM 682 N THR B 208 -10.094 -1.460 3.862 1.00 15.00 N ATOM 683 CA THR B 208 -11.267 -0.985 4.570 1.00 15.00 C ATOM 684 C THR B 208 -12.476 -0.989 3.635 1.00 15.00 C ATOM 685 O THR B 208 -12.323 -1.048 2.413 1.00 15.00 O ATOM 686 CB THR B 208 -11.030 0.439 5.133 1.00 15.00 C ATOM 687 OG1 THR B 208 -12.050 0.781 6.085 1.00 15.00 O ATOM 688 CG2 THR B 208 -11.006 1.478 4.017 1.00 15.00 C ATOM 0 H THR B 208 -9.751 -0.821 3.145 1.00 15.00 H new ATOM 0 HA THR B 208 -11.461 -1.655 5.408 1.00 15.00 H new ATOM 0 HB THR B 208 -10.059 0.439 5.629 1.00 15.00 H new ATOM 0 HG1 THR B 208 -11.885 1.682 6.432 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.838 2.467 4.444 1.00 15.00 H new ATOM 0 HG22 THR B 208 -10.203 1.243 3.318 1.00 15.00 H new ATOM 0 HG23 THR B 208 -11.960 1.468 3.490 1.00 15.00 H new ATOM 696 N SER B 209 -13.665 -0.950 4.210 1.00 15.00 N ATOM 697 CA SER B 209 -14.891 -0.907 3.434 1.00 15.00 C ATOM 698 C SER B 209 -15.747 0.261 3.904 1.00 15.00 C ATOM 699 O SER B 209 -16.161 1.080 3.058 1.00 15.00 O ATOM 700 CB SER B 209 -15.655 -2.227 3.562 1.00 15.00 C ATOM 701 OG SER B 209 -16.769 -2.269 2.680 1.00 15.00 O ATOM 702 OXT SER B 209 -15.956 0.388 5.129 1.00 15.00 O ATOM 0 H SER B 209 -13.807 -0.947 5.220 1.00 15.00 H new ATOM 0 HA SER B 209 -14.645 -0.765 2.382 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.985 -3.059 3.345 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.997 -2.353 4.589 1.00 15.00 H new ATOM 0 HG SER B 209 -17.236 -3.124 2.783 1.00 15.00 H new TER 708 SER B 209