USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 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 191 ASN : amide:sc= -2.88! K(o=-2.9!,f=-0.084) USER MOD Set 1.2: A 198 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 182 THR OG1 : rot 111:sc= -1.47! USER MOD Set 2.2: A 184 SER OG : rot 180:sc= 0.599 USER MOD Single : A 179 MET CE :methyl -164:sc= -0.115 (180deg=-0.387) USER MOD Single : A 181 LYS NZ :NH3+ 138:sc= -0.947 (180deg=-3.24!) USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= 0.168 X(o=0.17,f=0) USER MOD Single : A 188 TYR OH : rot 180:sc= -0.387 USER MOD Single : A 192 HIS : no HD1:sc= -1.5! C(o=-1.5!,f=-8.4!) USER MOD Single : A 195 GLN : amide:sc= -0.742 X(o=-0.74,f=-0.74) USER MOD Single : A 196 THR OG1 : rot -171:sc= -5.01! USER MOD Single : A 197 THR OG1 : rot 46:sc= 0.27 USER MOD Single : A 200 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.032) USER MOD Single : A 204 LYS NZ :NH3+ 171:sc= 1.24 (180deg=1.04) USER MOD Single : B 201 SER OG : rot -23:sc= 0.177 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0.0397 USER MOD Single : B 203 TYR OH : rot -70:sc= -1.4! USER MOD Single : B 205 HIS : no HD1:sc= -0.0353 X(o=-0.035,f=-0.00093) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD Single : B 209 SER OG : rot -60:sc= 0.245 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 17.478 2.884 -2.539 1.00 15.00 N ATOM 2 CA ASP A 170 16.328 2.241 -3.222 1.00 15.00 C ATOM 3 C ASP A 170 15.242 1.838 -2.220 1.00 15.00 C ATOM 4 O ASP A 170 14.095 1.599 -2.597 1.00 15.00 O ATOM 5 CB ASP A 170 16.803 1.011 -4.001 1.00 15.00 C ATOM 6 CG ASP A 170 15.762 0.497 -4.974 1.00 15.00 C ATOM 7 OD1 ASP A 170 15.666 1.052 -6.091 1.00 15.00 O ATOM 8 OD2 ASP A 170 15.046 -0.466 -4.637 1.00 15.00 O1- ATOM 0 HA ASP A 170 15.898 2.965 -3.915 1.00 15.00 H new ATOM 0 HB2 ASP A 170 17.713 1.261 -4.547 1.00 15.00 H new ATOM 0 HB3 ASP A 170 17.061 0.218 -3.299 1.00 15.00 H new ATOM 15 N VAL A 171 15.606 1.755 -0.942 1.00 15.00 N ATOM 16 CA VAL A 171 14.663 1.348 0.099 1.00 15.00 C ATOM 17 C VAL A 171 13.705 2.477 0.576 1.00 15.00 C ATOM 18 O VAL A 171 12.672 2.161 1.165 1.00 15.00 O ATOM 19 CB VAL A 171 15.397 0.727 1.315 1.00 15.00 C ATOM 20 CG1 VAL A 171 16.070 1.790 2.170 1.00 15.00 C ATOM 21 CG2 VAL A 171 14.446 -0.121 2.147 1.00 15.00 C ATOM 0 H VAL A 171 16.545 1.964 -0.602 1.00 15.00 H new ATOM 0 HA VAL A 171 14.035 0.594 -0.375 1.00 15.00 H new ATOM 0 HB VAL A 171 16.182 0.078 0.927 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.573 1.315 3.012 1.00 15.00 H new ATOM 0 HG12 VAL A 171 16.801 2.332 1.569 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.319 2.487 2.543 1.00 15.00 H new ATOM 0 HG21 VAL A 171 14.984 -0.546 2.994 1.00 15.00 H new ATOM 0 HG22 VAL A 171 13.628 0.501 2.511 1.00 15.00 H new ATOM 0 HG23 VAL A 171 14.044 -0.926 1.532 1.00 15.00 H new ATOM 31 N PRO A 172 13.993 3.806 0.362 1.00 15.00 N ATOM 32 CA PRO A 172 13.033 4.877 0.709 1.00 15.00 C ATOM 33 C PRO A 172 11.636 4.664 0.110 1.00 15.00 C ATOM 34 O PRO A 172 10.678 5.339 0.487 1.00 15.00 O ATOM 35 CB PRO A 172 13.675 6.138 0.132 1.00 15.00 C ATOM 36 CG PRO A 172 15.130 5.850 0.160 1.00 15.00 C ATOM 37 CD PRO A 172 15.258 4.385 -0.148 1.00 15.00 C ATOM 0 HA PRO A 172 12.863 4.917 1.785 1.00 15.00 H new ATOM 0 HB2 PRO A 172 13.327 6.334 -0.882 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.431 7.018 0.728 1.00 15.00 H new ATOM 0 HG2 PRO A 172 15.663 6.453 -0.575 1.00 15.00 H new ATOM 0 HG3 PRO A 172 15.557 6.084 1.135 1.00 15.00 H new ATOM 0 HD2 PRO A 172 15.376 4.210 -1.217 1.00 15.00 H new ATOM 0 HD3 PRO A 172 16.126 3.947 0.345 1.00 15.00 H new ATOM 45 N LEU A 173 11.540 3.761 -0.852 1.00 15.00 N ATOM 46 CA LEU A 173 10.258 3.297 -1.351 1.00 15.00 C ATOM 47 C LEU A 173 10.356 1.794 -1.601 1.00 15.00 C ATOM 48 O LEU A 173 11.017 1.361 -2.544 1.00 15.00 O ATOM 49 CB LEU A 173 9.858 4.055 -2.632 1.00 15.00 C ATOM 50 CG LEU A 173 8.368 3.991 -3.029 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.999 2.627 -3.595 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.480 4.331 -1.837 1.00 15.00 C ATOM 0 H LEU A 173 12.345 3.331 -1.307 1.00 15.00 H new ATOM 0 HA LEU A 173 9.479 3.493 -0.614 1.00 15.00 H new ATOM 0 HB2 LEU A 173 10.135 5.102 -2.510 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.449 3.663 -3.460 1.00 15.00 H new ATOM 0 HG LEU A 173 8.203 4.732 -3.811 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.943 2.618 -3.864 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.601 2.426 -4.481 1.00 15.00 H new ATOM 0 HD13 LEU A 173 8.189 1.859 -2.846 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.433 4.280 -2.137 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.662 3.618 -1.033 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.709 5.338 -1.488 1.00 15.00 H new ATOM 64 N PRO A 174 9.762 0.980 -0.708 1.00 15.00 N ATOM 65 CA PRO A 174 9.778 -0.481 -0.839 1.00 15.00 C ATOM 66 C PRO A 174 9.124 -0.932 -2.143 1.00 15.00 C ATOM 67 O PRO A 174 7.985 -0.573 -2.437 1.00 15.00 O ATOM 68 CB PRO A 174 8.987 -0.967 0.388 1.00 15.00 C ATOM 69 CG PRO A 174 8.995 0.178 1.339 1.00 15.00 C ATOM 70 CD PRO A 174 9.042 1.419 0.498 1.00 15.00 C ATOM 0 HA PRO A 174 10.788 -0.889 -0.874 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.969 -1.244 0.115 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.450 -1.849 0.830 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.105 0.168 1.968 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.857 0.126 2.004 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.042 1.783 0.260 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.564 2.230 1.006 1.00 15.00 H new ATOM 78 N ALA A 175 9.842 -1.739 -2.911 1.00 15.00 N ATOM 79 CA ALA A 175 9.441 -2.050 -4.276 1.00 15.00 C ATOM 80 C ALA A 175 8.541 -3.276 -4.348 1.00 15.00 C ATOM 81 O ALA A 175 7.983 -3.583 -5.408 1.00 15.00 O ATOM 82 CB ALA A 175 10.674 -2.252 -5.139 1.00 15.00 C ATOM 0 H ALA A 175 10.706 -2.191 -2.612 1.00 15.00 H new ATOM 0 HA ALA A 175 8.863 -1.206 -4.651 1.00 15.00 H new ATOM 0 HB1 ALA A 175 10.370 -2.485 -6.160 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.272 -1.341 -5.137 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.266 -3.076 -4.740 1.00 15.00 H new ATOM 88 N GLY A 176 8.393 -3.973 -3.232 1.00 15.00 N ATOM 89 CA GLY A 176 7.476 -5.095 -3.182 1.00 15.00 C ATOM 90 C GLY A 176 6.084 -4.650 -2.784 1.00 15.00 C ATOM 91 O GLY A 176 5.169 -5.467 -2.641 1.00 15.00 O ATOM 0 H GLY A 176 8.890 -3.784 -2.361 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.440 -5.582 -4.157 1.00 15.00 H new ATOM 0 HA3 GLY A 176 7.841 -5.835 -2.470 1.00 15.00 H new ATOM 95 N TRP A 177 5.927 -3.343 -2.621 1.00 15.00 N ATOM 96 CA TRP A 177 4.693 -2.768 -2.118 1.00 15.00 C ATOM 97 C TRP A 177 3.987 -1.974 -3.218 1.00 15.00 C ATOM 98 O TRP A 177 4.606 -1.193 -3.937 1.00 15.00 O ATOM 99 CB TRP A 177 4.991 -1.873 -0.904 1.00 15.00 C ATOM 100 CG TRP A 177 5.672 -2.598 0.229 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.848 -3.291 0.169 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.232 -2.688 1.590 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.159 -3.812 1.396 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.186 -3.458 2.286 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.128 -2.198 2.289 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.068 -3.746 3.639 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.013 -2.486 3.636 1.00 15.00 C ATOM 108 CH2 TRP A 177 4.978 -3.253 4.296 1.00 15.00 C ATOM 0 H TRP A 177 6.651 -2.656 -2.834 1.00 15.00 H new ATOM 0 HA TRP A 177 4.028 -3.573 -1.803 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.620 -1.042 -1.222 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.057 -1.445 -0.541 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.448 -3.411 -0.721 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.983 -4.373 1.610 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.378 -1.605 1.787 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.811 -4.338 4.153 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.163 -2.112 4.188 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.858 -3.460 5.349 1.00 15.00 H new ATOM 119 N GLU A 178 2.688 -2.194 -3.330 1.00 15.00 N ATOM 120 CA GLU A 178 1.861 -1.533 -4.326 1.00 15.00 C ATOM 121 C GLU A 178 1.308 -0.236 -3.750 1.00 15.00 C ATOM 122 O GLU A 178 0.712 -0.238 -2.671 1.00 15.00 O ATOM 123 CB GLU A 178 0.703 -2.459 -4.727 1.00 15.00 C ATOM 124 CG GLU A 178 -0.150 -1.934 -5.874 1.00 15.00 C ATOM 125 CD GLU A 178 0.537 -2.058 -7.220 1.00 15.00 C ATOM 126 OE1 GLU A 178 0.421 -3.130 -7.854 1.00 15.00 O1- ATOM 127 OE2 GLU A 178 1.200 -1.098 -7.649 1.00 15.00 O ATOM 0 H GLU A 178 2.175 -2.839 -2.730 1.00 15.00 H new ATOM 0 HA GLU A 178 2.462 -1.307 -5.206 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.110 -3.430 -5.007 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.064 -2.620 -3.859 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.092 -2.481 -5.900 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.394 -0.888 -5.690 1.00 15.00 H new ATOM 134 N MET A 179 1.486 0.863 -4.474 1.00 15.00 N ATOM 135 CA MET A 179 0.975 2.146 -4.022 1.00 15.00 C ATOM 136 C MET A 179 -0.434 2.349 -4.534 1.00 15.00 C ATOM 137 O MET A 179 -0.631 2.639 -5.713 1.00 15.00 O ATOM 138 CB MET A 179 1.817 3.324 -4.522 1.00 15.00 C ATOM 139 CG MET A 179 3.294 3.257 -4.202 1.00 15.00 C ATOM 140 SD MET A 179 3.655 3.471 -2.450 1.00 15.00 S ATOM 141 CE MET A 179 3.332 5.223 -2.257 1.00 15.00 C ATOM 0 H MET A 179 1.976 0.890 -5.368 1.00 15.00 H new ATOM 0 HA MET A 179 1.009 2.123 -2.933 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.701 3.396 -5.603 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.413 4.242 -4.096 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.687 2.295 -4.532 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.817 4.026 -4.770 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.772 5.573 -1.323 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.772 5.768 -3.092 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.256 5.395 -2.238 1.00 15.00 H new ATOM 151 N ALA A 180 -1.413 2.173 -3.669 1.00 15.00 N ATOM 152 CA ALA A 180 -2.776 2.496 -4.022 1.00 15.00 C ATOM 153 C ALA A 180 -3.196 3.754 -3.287 1.00 15.00 C ATOM 154 O ALA A 180 -3.677 3.705 -2.153 1.00 15.00 O ATOM 155 CB ALA A 180 -3.703 1.336 -3.722 1.00 15.00 C ATOM 0 H ALA A 180 -1.289 1.811 -2.724 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.839 2.681 -5.094 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.723 1.605 -3.997 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.391 0.463 -4.295 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.663 1.104 -2.658 1.00 15.00 H new ATOM 161 N LYS A 181 -2.958 4.889 -3.924 1.00 15.00 N ATOM 162 CA LYS A 181 -3.227 6.174 -3.313 1.00 15.00 C ATOM 163 C LYS A 181 -4.540 6.739 -3.841 1.00 15.00 C ATOM 164 O LYS A 181 -4.619 7.182 -4.988 1.00 15.00 O ATOM 165 CB LYS A 181 -2.073 7.151 -3.585 1.00 15.00 C ATOM 166 CG LYS A 181 -0.699 6.645 -3.138 1.00 15.00 C ATOM 167 CD LYS A 181 0.352 7.752 -3.166 1.00 15.00 C ATOM 168 CE LYS A 181 0.796 8.117 -4.582 1.00 15.00 C ATOM 169 NZ LYS A 181 -0.242 8.861 -5.347 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.577 4.943 -4.869 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.313 6.038 -2.235 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.038 7.365 -4.653 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.283 8.093 -3.078 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.772 6.239 -2.129 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.384 5.829 -3.788 1.00 15.00 H new ATOM 0 HD2 LYS A 181 -0.050 8.639 -2.677 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.221 7.436 -2.589 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.701 8.721 -4.528 1.00 15.00 H new ATOM 0 HE3 LYS A 181 1.053 7.206 -5.122 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.206 9.636 -5.877 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -0.714 8.214 -6.011 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.944 9.254 -4.688 1.00 15.00 H new ATOM 183 N THR A 182 -5.574 6.699 -3.015 1.00 15.00 N ATOM 184 CA THR A 182 -6.891 7.149 -3.430 1.00 15.00 C ATOM 185 C THR A 182 -7.077 8.633 -3.138 1.00 15.00 C ATOM 186 O THR A 182 -6.648 9.128 -2.084 1.00 15.00 O ATOM 187 CB THR A 182 -7.998 6.349 -2.722 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.891 6.534 -1.310 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.899 4.867 -3.053 1.00 15.00 C ATOM 0 H THR A 182 -5.526 6.360 -2.054 1.00 15.00 H new ATOM 0 HA THR A 182 -6.966 6.984 -4.505 1.00 15.00 H new ATOM 0 HB THR A 182 -8.964 6.713 -3.072 1.00 15.00 H new ATOM 0 HG1 THR A 182 -8.650 7.066 -0.991 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.693 4.326 -2.539 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.001 4.727 -4.129 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.931 4.485 -2.728 1.00 15.00 H new ATOM 197 N SER A 183 -7.740 9.327 -4.063 1.00 15.00 N ATOM 198 CA SER A 183 -7.909 10.775 -3.996 1.00 15.00 C ATOM 199 C SER A 183 -8.719 11.203 -2.773 1.00 15.00 C ATOM 200 O SER A 183 -8.732 12.379 -2.409 1.00 15.00 O ATOM 201 CB SER A 183 -8.575 11.280 -5.276 1.00 15.00 C ATOM 202 OG SER A 183 -9.767 10.562 -5.542 1.00 15.00 O ATOM 0 H SER A 183 -8.175 8.899 -4.880 1.00 15.00 H new ATOM 0 HA SER A 183 -6.919 11.220 -3.899 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.799 12.342 -5.179 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.887 11.174 -6.115 1.00 15.00 H new ATOM 0 HG SER A 183 -10.177 10.903 -6.364 1.00 15.00 H new ATOM 208 N SER A 184 -9.397 10.245 -2.148 1.00 15.00 N ATOM 209 CA SER A 184 -10.139 10.501 -0.924 1.00 15.00 C ATOM 210 C SER A 184 -9.182 10.790 0.230 1.00 15.00 C ATOM 211 O SER A 184 -9.583 11.276 1.288 1.00 15.00 O ATOM 212 CB SER A 184 -11.030 9.302 -0.596 1.00 15.00 C ATOM 213 OG SER A 184 -10.312 8.087 -0.749 1.00 15.00 O ATOM 0 H SER A 184 -9.446 9.280 -2.474 1.00 15.00 H new ATOM 0 HA SER A 184 -10.770 11.378 -1.070 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.399 9.386 0.426 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.901 9.300 -1.251 1.00 15.00 H new ATOM 0 HG SER A 184 -10.898 7.331 -0.533 1.00 15.00 H new ATOM 219 N GLY A 185 -7.913 10.463 0.017 1.00 15.00 N ATOM 220 CA GLY A 185 -6.905 10.688 1.027 1.00 15.00 C ATOM 221 C GLY A 185 -6.518 9.410 1.732 1.00 15.00 C ATOM 222 O GLY A 185 -5.915 9.443 2.805 1.00 15.00 O ATOM 0 H GLY A 185 -7.566 10.043 -0.845 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.022 11.130 0.566 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.277 11.407 1.757 1.00 15.00 H new ATOM 226 N GLN A 186 -6.843 8.275 1.128 1.00 15.00 N ATOM 227 CA GLN A 186 -6.575 6.994 1.762 1.00 15.00 C ATOM 228 C GLN A 186 -5.358 6.338 1.130 1.00 15.00 C ATOM 229 O GLN A 186 -5.307 6.113 -0.078 1.00 15.00 O ATOM 230 CB GLN A 186 -7.801 6.072 1.699 1.00 15.00 C ATOM 231 CG GLN A 186 -8.994 6.621 2.468 1.00 15.00 C ATOM 232 CD GLN A 186 -10.090 5.595 2.706 1.00 15.00 C ATOM 233 OE1 GLN A 186 -10.784 5.650 3.719 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.263 4.659 1.785 1.00 15.00 N ATOM 0 H GLN A 186 -7.287 8.216 0.212 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.360 7.172 2.816 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.084 5.923 0.657 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.535 5.094 2.100 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.651 7.003 3.429 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.411 7.466 1.920 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.669 4.643 0.956 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.990 3.954 1.905 1.00 15.00 H new ATOM 243 N ARG A 187 -4.369 6.066 1.957 1.00 15.00 N ATOM 244 CA ARG A 187 -3.120 5.484 1.500 1.00 15.00 C ATOM 245 C ARG A 187 -2.956 4.073 2.055 1.00 15.00 C ATOM 246 O ARG A 187 -2.676 3.896 3.240 1.00 15.00 O ATOM 247 CB ARG A 187 -1.941 6.381 1.917 1.00 15.00 C ATOM 248 CG ARG A 187 -1.962 6.773 3.391 1.00 15.00 C ATOM 249 CD ARG A 187 -0.980 7.893 3.702 1.00 15.00 C ATOM 250 NE ARG A 187 0.419 7.464 3.632 1.00 15.00 N ATOM 251 CZ ARG A 187 1.450 8.312 3.617 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.232 9.624 3.612 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.698 7.851 3.608 1.00 15.00 N ATOM 0 H ARG A 187 -4.406 6.241 2.961 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.135 5.417 0.412 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.007 5.862 1.701 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.951 7.286 1.309 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.968 7.087 3.667 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.722 5.902 4.000 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -1.138 8.713 3.001 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -1.185 8.282 4.699 1.00 15.00 H new ATOM 0 HE ARG A 187 0.616 6.464 3.593 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.277 9.982 3.620 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.020 10.272 3.601 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.870 6.846 3.613 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.482 8.503 3.597 1.00 15.00 H new ATOM 267 N TYR A 188 -3.183 3.065 1.221 1.00 15.00 N ATOM 268 CA TYR A 188 -2.983 1.697 1.650 1.00 15.00 C ATOM 269 C TYR A 188 -1.993 1.004 0.726 1.00 15.00 C ATOM 270 O TYR A 188 -2.037 1.172 -0.497 1.00 15.00 O ATOM 271 CB TYR A 188 -4.320 0.926 1.734 1.00 15.00 C ATOM 272 CG TYR A 188 -5.044 0.713 0.416 1.00 15.00 C ATOM 273 CD1 TYR A 188 -4.705 -0.344 -0.420 1.00 15.00 C ATOM 274 CD2 TYR A 188 -6.080 1.554 0.014 1.00 15.00 C ATOM 275 CE1 TYR A 188 -5.365 -0.554 -1.613 1.00 15.00 C ATOM 276 CE2 TYR A 188 -6.740 1.351 -1.178 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.380 0.299 -1.990 1.00 15.00 C ATOM 278 OH TYR A 188 -7.049 0.089 -3.175 1.00 15.00 O ATOM 0 H TYR A 188 -3.501 3.172 0.258 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.565 1.708 2.657 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -4.128 -0.048 2.183 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.986 1.463 2.410 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -3.909 -1.014 -0.130 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -6.370 2.379 0.648 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -5.088 -1.382 -2.248 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -7.538 2.015 -1.475 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.735 0.779 -3.290 1.00 15.00 H new ATOM 288 N PHE A 189 -1.095 0.233 1.314 1.00 15.00 N ATOM 289 CA PHE A 189 -0.070 -0.441 0.548 1.00 15.00 C ATOM 290 C PHE A 189 -0.323 -1.941 0.513 1.00 15.00 C ATOM 291 O PHE A 189 -0.574 -2.570 1.547 1.00 15.00 O ATOM 292 CB PHE A 189 1.322 -0.177 1.131 1.00 15.00 C ATOM 293 CG PHE A 189 1.691 1.278 1.242 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.493 2.134 0.176 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.228 1.787 2.415 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.828 3.472 0.267 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.563 3.125 2.514 1.00 15.00 C ATOM 298 CZ PHE A 189 2.363 3.969 1.439 1.00 15.00 C ATOM 0 H PHE A 189 -1.058 0.060 2.319 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.108 -0.044 -0.466 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.378 -0.629 2.121 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.063 -0.679 0.509 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.070 1.752 -0.742 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.386 1.132 3.259 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.672 4.127 -0.577 1.00 15.00 H new ATOM 0 HE2 PHE A 189 2.981 3.510 3.432 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.624 5.014 1.515 1.00 15.00 H new ATOM 308 N LEU A 190 -0.236 -2.510 -0.675 1.00 15.00 N ATOM 309 CA LEU A 190 -0.303 -3.952 -0.836 1.00 15.00 C ATOM 310 C LEU A 190 1.088 -4.561 -0.752 1.00 15.00 C ATOM 311 O LEU A 190 1.998 -4.100 -1.424 1.00 15.00 O ATOM 312 CB LEU A 190 -0.887 -4.337 -2.194 1.00 15.00 C ATOM 313 CG LEU A 190 -2.398 -4.517 -2.265 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.727 -5.449 -3.417 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.948 -5.067 -0.958 1.00 15.00 C ATOM 0 H LEU A 190 -0.118 -1.994 -1.547 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.942 -4.328 -0.037 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.602 -3.572 -2.916 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.418 -5.268 -2.514 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.866 -3.547 -2.431 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.807 -5.585 -3.478 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.363 -5.018 -4.349 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.248 -6.414 -3.252 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.029 -5.185 -1.039 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.492 -6.035 -0.750 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.718 -4.376 -0.147 1.00 15.00 H new ATOM 327 N ASN A 191 1.265 -5.610 0.033 1.00 15.00 N ATOM 328 CA ASN A 191 2.515 -6.342 -0.027 1.00 15.00 C ATOM 329 C ASN A 191 2.348 -7.425 -1.071 1.00 15.00 C ATOM 330 O ASN A 191 1.686 -8.423 -0.814 1.00 15.00 O ATOM 331 CB ASN A 191 2.903 -6.985 1.317 1.00 15.00 C ATOM 332 CG ASN A 191 3.086 -6.004 2.464 1.00 15.00 C ATOM 333 OD1 ASN A 191 3.921 -6.219 3.341 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.294 -4.947 2.495 1.00 15.00 N ATOM 0 H ASN A 191 0.580 -5.965 0.700 1.00 15.00 H new ATOM 0 HA ASN A 191 3.315 -5.645 -0.276 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.134 -7.707 1.594 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.830 -7.542 1.183 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.365 -4.279 3.263 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.612 -4.799 1.751 1.00 15.00 H new ATOM 341 N HIS A 192 2.912 -7.212 -2.260 1.00 15.00 N ATOM 342 CA HIS A 192 2.722 -8.141 -3.385 1.00 15.00 C ATOM 343 C HIS A 192 3.430 -9.464 -3.139 1.00 15.00 C ATOM 344 O HIS A 192 3.360 -10.379 -3.954 1.00 15.00 O ATOM 345 CB HIS A 192 3.230 -7.537 -4.698 1.00 15.00 C ATOM 346 CG HIS A 192 2.196 -6.765 -5.459 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.067 -7.347 -5.993 1.00 15.00 N ATOM 348 CD2 HIS A 192 2.134 -5.456 -5.791 1.00 15.00 C ATOM 349 CE1 HIS A 192 0.358 -6.430 -6.623 1.00 15.00 C ATOM 350 NE2 HIS A 192 0.982 -5.275 -6.515 1.00 15.00 N ATOM 0 H HIS A 192 3.503 -6.409 -2.473 1.00 15.00 H new ATOM 0 HA HIS A 192 1.650 -8.321 -3.465 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.072 -6.879 -4.481 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.608 -8.339 -5.332 1.00 15.00 H new ATOM 0 HD2 HIS A 192 2.856 -4.695 -5.534 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -0.575 -6.598 -7.140 1.00 15.00 H new ATOM 0 HE2 HIS A 192 0.661 -4.389 -6.906 1.00 15.00 H new ATOM 359 N ILE A 193 4.112 -9.551 -2.014 1.00 15.00 N ATOM 360 CA ILE A 193 4.837 -10.751 -1.647 1.00 15.00 C ATOM 361 C ILE A 193 3.926 -11.675 -0.851 1.00 15.00 C ATOM 362 O ILE A 193 3.789 -12.858 -1.153 1.00 15.00 O ATOM 363 CB ILE A 193 6.067 -10.399 -0.785 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.657 -9.056 -1.221 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.116 -11.495 -0.880 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.857 -8.091 -0.072 1.00 15.00 C ATOM 0 H ILE A 193 4.179 -8.796 -1.332 1.00 15.00 H new ATOM 0 HA ILE A 193 5.169 -11.246 -2.560 1.00 15.00 H new ATOM 0 HB ILE A 193 5.748 -10.317 0.254 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.615 -9.229 -1.712 1.00 15.00 H new ATOM 0 HG13 ILE A 193 5.998 -8.600 -1.960 1.00 15.00 H new ATOM 0 HG21 ILE A 193 7.976 -11.229 -0.266 1.00 15.00 H new ATOM 0 HG22 ILE A 193 6.693 -12.435 -0.525 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.432 -11.608 -1.917 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.278 -7.159 -0.449 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.898 -7.889 0.405 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.539 -8.529 0.656 1.00 15.00 H new ATOM 378 N ASP A 194 3.295 -11.109 0.167 1.00 15.00 N ATOM 379 CA ASP A 194 2.456 -11.874 1.079 1.00 15.00 C ATOM 380 C ASP A 194 0.970 -11.724 0.737 1.00 15.00 C ATOM 381 O ASP A 194 0.138 -12.485 1.235 1.00 15.00 O ATOM 382 CB ASP A 194 2.721 -11.432 2.520 1.00 15.00 C ATOM 383 CG ASP A 194 2.145 -12.385 3.546 1.00 15.00 C ATOM 384 OD1 ASP A 194 2.699 -13.492 3.710 1.00 15.00 O1- ATOM 385 OD2 ASP A 194 1.143 -12.034 4.197 1.00 15.00 O ATOM 0 H ASP A 194 3.349 -10.114 0.384 1.00 15.00 H new ATOM 0 HA ASP A 194 2.711 -12.928 0.972 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.796 -11.345 2.676 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.296 -10.440 2.674 1.00 15.00 H new ATOM 390 N GLN A 195 0.652 -10.718 -0.091 1.00 15.00 N ATOM 391 CA GLN A 195 -0.733 -10.354 -0.422 1.00 15.00 C ATOM 392 C GLN A 195 -1.373 -9.766 0.837 1.00 15.00 C ATOM 393 O GLN A 195 -2.555 -9.944 1.118 1.00 15.00 O ATOM 394 CB GLN A 195 -1.502 -11.586 -0.939 1.00 15.00 C ATOM 395 CG GLN A 195 -2.613 -11.284 -1.947 1.00 15.00 C ATOM 396 CD GLN A 195 -3.795 -10.524 -1.372 1.00 15.00 C ATOM 397 OE1 GLN A 195 -4.735 -11.122 -0.844 1.00 15.00 O ATOM 398 NE2 GLN A 195 -3.775 -9.208 -1.500 1.00 15.00 N ATOM 0 H GLN A 195 1.350 -10.133 -0.551 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.761 -9.612 -1.220 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.791 -12.271 -1.401 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.938 -12.106 -0.086 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.192 -10.707 -2.771 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -2.971 -12.224 -2.367 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -2.978 -8.751 -1.943 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.556 -8.650 -1.156 1.00 15.00 H new ATOM 407 N THR A 196 -0.560 -9.028 1.577 1.00 15.00 N ATOM 408 CA THR A 196 -0.992 -8.418 2.822 1.00 15.00 C ATOM 409 C THR A 196 -1.564 -7.023 2.583 1.00 15.00 C ATOM 410 O THR A 196 -1.088 -6.281 1.715 1.00 15.00 O ATOM 411 CB THR A 196 0.180 -8.326 3.815 1.00 15.00 C ATOM 412 OG1 THR A 196 1.369 -8.829 3.198 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.103 -9.128 5.074 1.00 15.00 C ATOM 0 H THR A 196 0.412 -8.837 1.332 1.00 15.00 H new ATOM 0 HA THR A 196 -1.774 -9.050 3.243 1.00 15.00 H new ATOM 0 HB THR A 196 0.310 -7.280 4.091 1.00 15.00 H new ATOM 0 HG1 THR A 196 2.079 -8.904 3.869 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.743 -9.044 5.757 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.000 -8.741 5.558 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.255 -10.175 4.812 1.00 15.00 H new ATOM 421 N THR A 197 -2.588 -6.679 3.351 1.00 15.00 N ATOM 422 CA THR A 197 -3.262 -5.397 3.227 1.00 15.00 C ATOM 423 C THR A 197 -2.879 -4.474 4.386 1.00 15.00 C ATOM 424 O THR A 197 -3.373 -4.638 5.503 1.00 15.00 O ATOM 425 CB THR A 197 -4.790 -5.609 3.201 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.177 -6.488 4.267 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.234 -6.196 1.867 1.00 15.00 C ATOM 0 H THR A 197 -2.974 -7.282 4.078 1.00 15.00 H new ATOM 0 HA THR A 197 -2.950 -4.927 2.294 1.00 15.00 H new ATOM 0 HB THR A 197 -5.273 -4.641 3.331 1.00 15.00 H new ATOM 0 HG1 THR A 197 -4.727 -6.217 5.094 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.315 -6.336 1.873 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.961 -5.515 1.061 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.744 -7.157 1.711 1.00 15.00 H new ATOM 435 N THR A 198 -1.988 -3.521 4.132 1.00 15.00 N ATOM 436 CA THR A 198 -1.440 -2.688 5.198 1.00 15.00 C ATOM 437 C THR A 198 -1.842 -1.213 5.032 1.00 15.00 C ATOM 438 O THR A 198 -1.833 -0.682 3.920 1.00 15.00 O ATOM 439 CB THR A 198 0.099 -2.802 5.222 1.00 15.00 C ATOM 440 OG1 THR A 198 0.483 -4.183 5.135 1.00 15.00 O ATOM 441 CG2 THR A 198 0.681 -2.197 6.492 1.00 15.00 C ATOM 0 H THR A 198 -1.631 -3.306 3.201 1.00 15.00 H new ATOM 0 HA THR A 198 -1.853 -3.048 6.140 1.00 15.00 H new ATOM 0 HB THR A 198 0.490 -2.249 4.368 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.460 -4.252 5.149 1.00 15.00 H new ATOM 0 HG21 THR A 198 1.767 -2.294 6.477 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.412 -1.142 6.549 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.282 -2.721 7.361 1.00 15.00 H new ATOM 449 N TRP A 199 -2.199 -0.560 6.143 1.00 15.00 N ATOM 450 CA TRP A 199 -2.550 0.861 6.133 1.00 15.00 C ATOM 451 C TRP A 199 -1.467 1.696 6.815 1.00 15.00 C ATOM 452 O TRP A 199 -1.542 2.923 6.851 1.00 15.00 O ATOM 453 CB TRP A 199 -3.887 1.097 6.844 1.00 15.00 C ATOM 454 CG TRP A 199 -5.085 0.678 6.049 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.702 -0.539 6.069 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.819 1.488 5.122 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.778 -0.535 5.212 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.869 0.700 4.618 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.690 2.806 4.673 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.782 1.187 3.685 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.595 3.288 3.748 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.631 2.481 3.264 1.00 15.00 C ATOM 0 H TRP A 199 -2.252 -0.997 7.063 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.636 1.168 5.091 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.884 0.555 7.790 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.976 2.156 7.084 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.391 -1.381 6.669 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.406 -1.321 5.045 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.896 3.437 5.044 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.581 0.566 3.307 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.502 4.304 3.393 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.326 2.887 2.544 1.00 15.00 H new ATOM 473 N GLN A 200 -0.473 1.021 7.371 1.00 15.00 N ATOM 474 CA GLN A 200 0.613 1.693 8.074 1.00 15.00 C ATOM 475 C GLN A 200 1.834 1.820 7.173 1.00 15.00 C ATOM 476 O GLN A 200 2.222 0.858 6.508 1.00 15.00 O ATOM 477 CB GLN A 200 0.974 0.917 9.343 1.00 15.00 C ATOM 478 CG GLN A 200 -0.156 0.847 10.360 1.00 15.00 C ATOM 479 CD GLN A 200 -0.504 2.201 10.951 1.00 15.00 C ATOM 480 OE1 GLN A 200 0.049 2.605 11.973 1.00 15.00 O ATOM 481 NE2 GLN A 200 -1.420 2.914 10.314 1.00 15.00 N ATOM 0 H GLN A 200 -0.394 0.004 7.350 1.00 15.00 H new ATOM 0 HA GLN A 200 0.282 2.694 8.351 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.266 -0.096 9.068 1.00 15.00 H new ATOM 0 HB3 GLN A 200 1.842 1.384 9.809 1.00 15.00 H new ATOM 0 HG2 GLN A 200 -1.041 0.426 9.883 1.00 15.00 H new ATOM 0 HG3 GLN A 200 0.127 0.167 11.164 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -1.857 2.545 9.469 1.00 15.00 H new ATOM 0 HE22 GLN A 200 -1.689 3.832 10.668 1.00 15.00 H new ATOM 490 N ASP A 201 2.442 3.000 7.164 1.00 15.00 N ATOM 491 CA ASP A 201 3.622 3.243 6.341 1.00 15.00 C ATOM 492 C ASP A 201 4.839 2.549 6.953 1.00 15.00 C ATOM 493 O ASP A 201 5.266 2.879 8.060 1.00 15.00 O ATOM 494 CB ASP A 201 3.882 4.744 6.198 1.00 15.00 C ATOM 495 CG ASP A 201 4.789 5.074 5.026 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.000 4.771 5.094 1.00 15.00 O ATOM 497 OD2 ASP A 201 4.295 5.653 4.034 1.00 15.00 O1- ATOM 0 H ASP A 201 2.139 3.803 7.716 1.00 15.00 H new ATOM 0 HA ASP A 201 3.443 2.832 5.348 1.00 15.00 H new ATOM 0 HB2 ASP A 201 2.931 5.263 6.073 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.332 5.120 7.117 1.00 15.00 H new ATOM 502 N PRO A 202 5.413 1.581 6.223 1.00 15.00 N ATOM 503 CA PRO A 202 6.473 0.708 6.741 1.00 15.00 C ATOM 504 C PRO A 202 7.831 1.400 6.845 1.00 15.00 C ATOM 505 O PRO A 202 8.746 0.903 7.504 1.00 15.00 O ATOM 506 CB PRO A 202 6.530 -0.421 5.710 1.00 15.00 C ATOM 507 CG PRO A 202 6.034 0.187 4.438 1.00 15.00 C ATOM 508 CD PRO A 202 5.064 1.267 4.826 1.00 15.00 C ATOM 0 HA PRO A 202 6.257 0.379 7.758 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.546 -0.800 5.596 1.00 15.00 H new ATOM 0 HB3 PRO A 202 5.908 -1.263 6.013 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.860 0.599 3.858 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.549 -0.563 3.814 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.165 2.142 4.184 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.032 0.926 4.740 1.00 15.00 H new ATOM 516 N ARG A 203 7.944 2.547 6.195 1.00 15.00 N ATOM 517 CA ARG A 203 9.207 3.259 6.068 1.00 15.00 C ATOM 518 C ARG A 203 9.642 3.899 7.381 1.00 15.00 C ATOM 519 O ARG A 203 10.779 4.353 7.502 1.00 15.00 O ATOM 520 CB ARG A 203 9.108 4.297 4.958 1.00 15.00 C ATOM 521 CG ARG A 203 8.876 3.664 3.597 1.00 15.00 C ATOM 522 CD ARG A 203 8.619 4.701 2.526 1.00 15.00 C ATOM 523 NE ARG A 203 7.327 5.359 2.687 1.00 15.00 N ATOM 524 CZ ARG A 203 6.852 6.259 1.833 1.00 15.00 C ATOM 525 NH1 ARG A 203 7.603 6.670 0.816 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 5.633 6.750 2.004 1.00 15.00 N ATOM 0 H ARG A 203 7.160 3.013 5.739 1.00 15.00 H new ATOM 0 HA ARG A 203 9.976 2.532 5.807 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.293 4.986 5.180 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.025 4.886 4.931 1.00 15.00 H new ATOM 0 HG2 ARG A 203 9.745 3.067 3.322 1.00 15.00 H new ATOM 0 HG3 ARG A 203 8.027 2.983 3.654 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.411 5.450 2.552 1.00 15.00 H new ATOM 0 HD3 ARG A 203 8.662 4.226 1.546 1.00 15.00 H new ATOM 0 HE ARG A 203 6.758 5.115 3.498 1.00 15.00 H new ATOM 0 HH11 ARG A 203 8.543 6.294 0.692 1.00 15.00 H new ATOM 0 HH12 ARG A 203 7.239 7.361 0.160 1.00 15.00 H new ATOM 0 HH21 ARG A 203 5.063 6.437 2.789 1.00 15.00 H new ATOM 0 HH22 ARG A 203 5.265 7.441 1.350 1.00 15.00 H new ATOM 540 N LYS A 204 8.711 3.980 8.336 1.00 15.00 N ATOM 541 CA LYS A 204 8.972 4.555 9.661 1.00 15.00 C ATOM 542 C LYS A 204 10.326 4.114 10.238 1.00 15.00 C ATOM 543 O LYS A 204 10.992 4.877 10.941 1.00 15.00 O ATOM 544 CB LYS A 204 7.828 4.179 10.623 1.00 15.00 C ATOM 545 CG LYS A 204 7.592 2.672 10.779 1.00 15.00 C ATOM 546 CD LYS A 204 8.460 2.065 11.880 1.00 15.00 C ATOM 547 CE LYS A 204 8.309 0.550 11.974 1.00 15.00 C ATOM 548 NZ LYS A 204 8.793 -0.151 10.750 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.754 3.649 8.213 1.00 15.00 H new ATOM 0 HA LYS A 204 9.018 5.638 9.547 1.00 15.00 H new ATOM 0 HB2 LYS A 204 8.042 4.603 11.604 1.00 15.00 H new ATOM 0 HB3 LYS A 204 6.907 4.643 10.270 1.00 15.00 H new ATOM 0 HG2 LYS A 204 6.541 2.492 11.006 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.804 2.173 9.834 1.00 15.00 H new ATOM 0 HD2 LYS A 204 9.505 2.312 11.692 1.00 15.00 H new ATOM 0 HD3 LYS A 204 8.194 2.514 12.837 1.00 15.00 H new ATOM 0 HE2 LYS A 204 8.863 0.186 12.840 1.00 15.00 H new ATOM 0 HE3 LYS A 204 7.260 0.303 12.139 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 8.811 -1.177 10.922 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 8.154 0.056 9.956 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 9.752 0.178 10.518 1.00 15.00 H new ATOM 562 N ALA A 205 10.716 2.881 9.932 1.00 15.00 N ATOM 563 CA ALA A 205 11.965 2.307 10.402 1.00 15.00 C ATOM 564 C ALA A 205 12.179 0.969 9.724 1.00 15.00 C ATOM 565 O ALA A 205 13.090 0.867 8.879 1.00 15.00 O ATOM 566 CB ALA A 205 11.966 2.139 11.917 1.00 15.00 C ATOM 567 OXT ALA A 205 11.399 0.036 10.007 1.00 15.00 O ATOM 0 H ALA A 205 10.168 2.250 9.347 1.00 15.00 H new ATOM 0 HA ALA A 205 12.780 2.986 10.149 1.00 15.00 H new ATOM 0 HB1 ALA A 205 12.915 1.707 12.235 1.00 15.00 H new ATOM 0 HB2 ALA A 205 11.833 3.112 12.391 1.00 15.00 H new ATOM 0 HB3 ALA A 205 11.150 1.478 12.210 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 1.055 -2.790 -10.371 1.00 15.00 N ATOM 575 CA SER B 201 0.393 -1.648 -11.031 1.00 15.00 C ATOM 576 C SER B 201 -1.123 -1.844 -11.067 1.00 15.00 C ATOM 577 O SER B 201 -1.845 -1.070 -11.701 1.00 15.00 O ATOM 578 CB SER B 201 0.949 -1.479 -12.447 1.00 15.00 C ATOM 579 OG SER B 201 0.908 -2.700 -13.172 1.00 15.00 O ATOM 0 HA SER B 201 0.598 -0.744 -10.458 1.00 15.00 H new ATOM 0 HB2 SER B 201 0.373 -0.721 -12.977 1.00 15.00 H new ATOM 0 HB3 SER B 201 1.977 -1.120 -12.395 1.00 15.00 H new ATOM 0 HG SER B 201 0.892 -3.453 -12.545 1.00 15.00 H new ATOM 587 N THR B 202 -1.608 -2.861 -10.364 1.00 15.00 N ATOM 588 CA THR B 202 -3.030 -3.164 -10.345 1.00 15.00 C ATOM 589 C THR B 202 -3.732 -2.418 -9.216 1.00 15.00 C ATOM 590 O THR B 202 -3.094 -1.985 -8.255 1.00 15.00 O ATOM 591 CB THR B 202 -3.273 -4.679 -10.210 1.00 15.00 C ATOM 592 OG1 THR B 202 -2.294 -5.258 -9.330 1.00 15.00 O ATOM 593 CG2 THR B 202 -3.214 -5.358 -11.569 1.00 15.00 C ATOM 0 H THR B 202 -1.035 -3.489 -9.800 1.00 15.00 H new ATOM 0 HA THR B 202 -3.449 -2.831 -11.295 1.00 15.00 H new ATOM 0 HB THR B 202 -4.268 -4.831 -9.791 1.00 15.00 H new ATOM 0 HG1 THR B 202 -2.457 -6.221 -9.248 1.00 15.00 H new ATOM 0 HG21 THR B 202 -3.388 -6.427 -11.449 1.00 15.00 H new ATOM 0 HG22 THR B 202 -3.980 -4.936 -12.220 1.00 15.00 H new ATOM 0 HG23 THR B 202 -2.232 -5.198 -12.013 1.00 15.00 H new ATOM 601 N TYR B 203 -5.044 -2.275 -9.329 1.00 15.00 N ATOM 602 CA TYR B 203 -5.793 -1.443 -8.404 1.00 15.00 C ATOM 603 C TYR B 203 -6.943 -2.229 -7.781 1.00 15.00 C ATOM 604 O TYR B 203 -7.849 -2.679 -8.485 1.00 15.00 O ATOM 605 CB TYR B 203 -6.330 -0.215 -9.143 1.00 15.00 C ATOM 606 CG TYR B 203 -6.474 1.013 -8.277 1.00 15.00 C ATOM 607 CD1 TYR B 203 -5.419 1.906 -8.142 1.00 15.00 C ATOM 608 CD2 TYR B 203 -7.658 1.287 -7.605 1.00 15.00 C ATOM 609 CE1 TYR B 203 -5.539 3.036 -7.362 1.00 15.00 C ATOM 610 CE2 TYR B 203 -7.784 2.416 -6.821 1.00 15.00 C ATOM 611 CZ TYR B 203 -6.721 3.287 -6.704 1.00 15.00 C ATOM 612 OH TYR B 203 -6.843 4.412 -5.928 1.00 15.00 O ATOM 0 H TYR B 203 -5.609 -2.723 -10.050 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.129 -1.121 -7.602 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.663 0.016 -9.974 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -7.302 -0.459 -9.573 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -4.489 1.712 -8.657 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -8.492 0.607 -7.697 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -4.709 3.721 -7.268 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -8.710 2.616 -6.302 1.00 15.00 H new ATOM 0 HH TYR B 203 -6.287 4.318 -5.126 1.00 15.00 H new ATOM 622 N PRO B 204 -6.909 -2.424 -6.453 1.00 15.00 N ATOM 623 CA PRO B 204 -7.960 -3.132 -5.736 1.00 15.00 C ATOM 624 C PRO B 204 -9.141 -2.224 -5.369 1.00 15.00 C ATOM 625 O PRO B 204 -9.505 -1.327 -6.129 1.00 15.00 O ATOM 626 CB PRO B 204 -7.248 -3.651 -4.483 1.00 15.00 C ATOM 627 CG PRO B 204 -6.052 -2.772 -4.285 1.00 15.00 C ATOM 628 CD PRO B 204 -5.830 -1.984 -5.556 1.00 15.00 C ATOM 0 HA PRO B 204 -8.406 -3.922 -6.340 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.908 -3.611 -3.616 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -6.949 -4.692 -4.608 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.210 -2.098 -3.443 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.173 -3.373 -4.052 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.879 -0.911 -5.372 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.849 -2.189 -5.984 1.00 15.00 H new ATOM 636 N HIS B 205 -9.755 -2.487 -4.220 1.00 15.00 N ATOM 637 CA HIS B 205 -10.962 -1.773 -3.807 1.00 15.00 C ATOM 638 C HIS B 205 -10.794 -1.234 -2.385 1.00 15.00 C ATOM 639 O HIS B 205 -11.762 -0.834 -1.742 1.00 15.00 O ATOM 640 CB HIS B 205 -12.146 -2.742 -3.877 1.00 15.00 C ATOM 641 CG HIS B 205 -13.493 -2.089 -3.978 1.00 15.00 C ATOM 642 ND1 HIS B 205 -14.088 -1.781 -5.181 1.00 15.00 N ATOM 643 CD2 HIS B 205 -14.378 -1.718 -3.021 1.00 15.00 C ATOM 644 CE1 HIS B 205 -15.274 -1.250 -4.959 1.00 15.00 C ATOM 645 NE2 HIS B 205 -15.477 -1.200 -3.659 1.00 15.00 N ATOM 0 H HIS B 205 -9.437 -3.192 -3.555 1.00 15.00 H new ATOM 0 HA HIS B 205 -11.141 -0.926 -4.469 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -12.010 -3.396 -4.738 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -12.131 -3.375 -2.990 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -14.243 -1.813 -1.954 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -15.965 -0.912 -5.718 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -16.313 -0.836 -3.202 1.00 15.00 H new HETATM 654 N SEP B 206 -9.536 -1.190 -1.941 1.00 15.00 N HETATM 655 CA SEP B 206 -9.165 -0.848 -0.562 1.00 15.00 C HETATM 656 CB SEP B 206 -9.648 0.555 -0.147 1.00 15.00 C HETATM 657 OG SEP B 206 -9.856 1.405 -1.260 1.00 15.00 O HETATM 658 C SEP B 206 -9.685 -1.900 0.425 1.00 15.00 C HETATM 659 O SEP B 206 -10.785 -2.427 0.278 1.00 15.00 O HETATM 660 P SEP B 206 -10.786 2.734 -1.197 1.00 15.00 P HETATM 661 O1P SEP B 206 -11.429 2.923 -2.503 1.00 15.00 O HETATM 662 O2P SEP B 206 -9.941 3.887 -0.885 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.802 2.559 -0.156 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.577 0.465 0.416 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.913 1.007 0.520 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.075 -0.838 -0.531 1.00 15.00 H new ATOM 668 N PRO B 207 -8.886 -2.215 1.455 1.00 15.00 N ATOM 669 CA PRO B 207 -9.265 -3.180 2.490 1.00 15.00 C ATOM 670 C PRO B 207 -10.393 -2.664 3.387 1.00 15.00 C ATOM 671 O PRO B 207 -10.990 -3.422 4.150 1.00 15.00 O ATOM 672 CB PRO B 207 -7.982 -3.379 3.310 1.00 15.00 C ATOM 673 CG PRO B 207 -6.890 -2.722 2.526 1.00 15.00 C ATOM 674 CD PRO B 207 -7.547 -1.665 1.689 1.00 15.00 C ATOM 0 HA PRO B 207 -9.645 -4.102 2.050 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -8.077 -2.931 4.299 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.773 -4.438 3.459 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.145 -2.284 3.190 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.372 -3.447 1.899 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.589 -0.707 2.208 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -7.010 -1.498 0.755 1.00 15.00 H new ATOM 682 N THR B 208 -10.649 -1.365 3.320 1.00 15.00 N ATOM 683 CA THR B 208 -11.647 -0.742 4.174 1.00 15.00 C ATOM 684 C THR B 208 -13.014 -0.720 3.486 1.00 15.00 C ATOM 685 O THR B 208 -13.116 -0.956 2.282 1.00 15.00 O ATOM 686 CB THR B 208 -11.225 0.698 4.556 1.00 15.00 C ATOM 687 OG1 THR B 208 -11.978 1.155 5.686 1.00 15.00 O ATOM 688 CG2 THR B 208 -11.417 1.661 3.391 1.00 15.00 C ATOM 0 H THR B 208 -10.178 -0.723 2.682 1.00 15.00 H new ATOM 0 HA THR B 208 -11.723 -1.336 5.085 1.00 15.00 H new ATOM 0 HB THR B 208 -10.166 0.674 4.811 1.00 15.00 H new ATOM 0 HG1 THR B 208 -11.700 2.066 5.918 1.00 15.00 H new ATOM 0 HG21 THR B 208 -11.111 2.663 3.693 1.00 15.00 H new ATOM 0 HG22 THR B 208 -10.810 1.336 2.546 1.00 15.00 H new ATOM 0 HG23 THR B 208 -12.467 1.675 3.099 1.00 15.00 H new ATOM 696 N SER B 209 -14.053 -0.451 4.262 1.00 15.00 N ATOM 697 CA SER B 209 -15.407 -0.370 3.739 1.00 15.00 C ATOM 698 C SER B 209 -16.239 0.565 4.610 1.00 15.00 C ATOM 699 O SER B 209 -17.115 0.077 5.351 1.00 15.00 O ATOM 700 CB SER B 209 -16.037 -1.770 3.685 1.00 15.00 C ATOM 701 OG SER B 209 -17.402 -1.714 3.299 1.00 15.00 O ATOM 702 OXT SER B 209 -15.983 1.786 4.580 1.00 15.00 O ATOM 0 H SER B 209 -13.982 -0.284 5.266 1.00 15.00 H new ATOM 0 HA SER B 209 -15.379 0.030 2.726 1.00 15.00 H new ATOM 0 HB2 SER B 209 -15.484 -2.391 2.980 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.954 -2.245 4.663 1.00 15.00 H new ATOM 0 HG SER B 209 -17.903 -1.175 3.946 1.00 15.00 H new TER 708 SER B 209