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 191 ASN : amide:sc= -1.82 K(o=-0.69,f=-5) USER MOD Set 1.2: A 198 THR OG1 : rot 153:sc= 1.13 USER MOD Set 2.1: A 188 TYR OH : rot 52:sc= 0.704 USER MOD Set 2.2: B 203 TYR OH : rot -122:sc= 1.26 USER MOD Single : A 179 MET CE :methyl -157:sc= -0.0689 (180deg=-0.565) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot -70:sc= -0.323! 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 186 GLN : amide:sc= -0.711 K(o=-0.71,f=0) USER MOD Single : A 192 HIS : no HD1:sc= -6.68! C(o=-6.7!,f=-4.9!) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 43:sc= 0.313 USER MOD Single : A 200 GLN : amide:sc= -0.534 K(o=-0.53,f=-4.8!) USER MOD Single : A 204 LYS NZ :NH3+ -162:sc= -0.0294 (180deg=-0.276) USER MOD Single : B 201 SER OG : rot -35:sc= 0.281 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 205 HIS : no HD1:sc= -0.508 K(o=-0.51,f=-1.1) USER MOD Single : B 208 THR OG1 : rot -102:sc= 0.783 USER MOD Single : B 209 SER OG : rot 49:sc= 0.385 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 15.239 4.364 -2.618 1.00 15.00 N ATOM 2 CA ASP A 170 15.147 2.902 -2.378 1.00 15.00 C ATOM 3 C ASP A 170 14.495 2.594 -1.032 1.00 15.00 C ATOM 4 O ASP A 170 13.575 1.781 -0.954 1.00 15.00 O ATOM 5 CB ASP A 170 16.541 2.261 -2.454 1.00 15.00 C ATOM 6 CG ASP A 170 17.630 3.142 -1.870 1.00 15.00 C ATOM 7 OD1 ASP A 170 17.426 3.715 -0.784 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 18.683 3.301 -2.519 1.00 15.00 O ATOM 0 HA ASP A 170 14.516 2.476 -3.158 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.527 1.309 -1.923 1.00 15.00 H new ATOM 0 HB3 ASP A 170 16.778 2.041 -3.495 1.00 15.00 H new ATOM 15 N VAL A 171 14.984 3.228 0.026 1.00 15.00 N ATOM 16 CA VAL A 171 14.423 3.043 1.359 1.00 15.00 C ATOM 17 C VAL A 171 13.135 3.856 1.636 1.00 15.00 C ATOM 18 O VAL A 171 12.323 3.412 2.445 1.00 15.00 O ATOM 19 CB VAL A 171 15.470 3.295 2.475 1.00 15.00 C ATOM 20 CG1 VAL A 171 16.607 2.293 2.372 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.015 4.713 2.433 1.00 15.00 C ATOM 0 H VAL A 171 15.770 3.877 -0.013 1.00 15.00 H new ATOM 0 HA VAL A 171 14.129 1.993 1.379 1.00 15.00 H new ATOM 0 HB VAL A 171 14.963 3.165 3.431 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.333 2.484 3.162 1.00 15.00 H new ATOM 0 HG12 VAL A 171 16.212 1.283 2.478 1.00 15.00 H new ATOM 0 HG13 VAL A 171 17.093 2.393 1.401 1.00 15.00 H new ATOM 0 HG21 VAL A 171 16.745 4.846 3.232 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.494 4.890 1.470 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.197 5.421 2.567 1.00 15.00 H new ATOM 31 N PRO A 172 12.893 5.046 1.008 1.00 15.00 N ATOM 32 CA PRO A 172 11.678 5.821 1.297 1.00 15.00 C ATOM 33 C PRO A 172 10.425 5.190 0.702 1.00 15.00 C ATOM 34 O PRO A 172 9.306 5.531 1.081 1.00 15.00 O ATOM 35 CB PRO A 172 11.947 7.178 0.653 1.00 15.00 C ATOM 36 CG PRO A 172 12.875 6.874 -0.465 1.00 15.00 C ATOM 37 CD PRO A 172 13.742 5.748 0.021 1.00 15.00 C ATOM 0 HA PRO A 172 11.486 5.876 2.369 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.026 7.637 0.293 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.394 7.874 1.363 1.00 15.00 H new ATOM 0 HG2 PRO A 172 12.326 6.587 -1.362 1.00 15.00 H new ATOM 0 HG3 PRO A 172 13.475 7.746 -0.724 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.035 5.088 -0.796 1.00 15.00 H new ATOM 0 HD3 PRO A 172 14.661 6.119 0.476 1.00 15.00 H new ATOM 45 N LEU A 173 10.612 4.311 -0.264 1.00 15.00 N ATOM 46 CA LEU A 173 9.504 3.593 -0.858 1.00 15.00 C ATOM 47 C LEU A 173 9.993 2.233 -1.332 1.00 15.00 C ATOM 48 O LEU A 173 10.840 2.157 -2.222 1.00 15.00 O ATOM 49 CB LEU A 173 8.907 4.407 -2.016 1.00 15.00 C ATOM 50 CG LEU A 173 7.411 4.180 -2.304 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.168 2.821 -2.939 1.00 15.00 C ATOM 52 CD2 LEU A 173 6.595 4.321 -1.025 1.00 15.00 C ATOM 0 H LEU A 173 11.525 4.077 -0.654 1.00 15.00 H new ATOM 0 HA LEU A 173 8.717 3.445 -0.119 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.059 5.466 -1.805 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.469 4.178 -2.921 1.00 15.00 H new ATOM 0 HG LEU A 173 7.090 4.943 -3.013 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.102 2.693 -3.129 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.715 2.756 -3.880 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.513 2.037 -2.264 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.540 4.158 -1.246 1.00 15.00 H new ATOM 0 HD22 LEU A 173 6.931 3.584 -0.296 1.00 15.00 H new ATOM 0 HD23 LEU A 173 6.729 5.323 -0.616 1.00 15.00 H new ATOM 64 N PRO A 174 9.498 1.148 -0.711 1.00 15.00 N ATOM 65 CA PRO A 174 9.853 -0.217 -1.111 1.00 15.00 C ATOM 66 C PRO A 174 9.629 -0.431 -2.610 1.00 15.00 C ATOM 67 O PRO A 174 8.657 0.058 -3.184 1.00 15.00 O ATOM 68 CB PRO A 174 8.918 -1.099 -0.271 1.00 15.00 C ATOM 69 CG PRO A 174 8.506 -0.253 0.890 1.00 15.00 C ATOM 70 CD PRO A 174 8.564 1.176 0.426 1.00 15.00 C ATOM 0 HA PRO A 174 10.905 -0.446 -0.943 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.052 -1.417 -0.852 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.427 -2.003 0.063 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.500 -0.512 1.220 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.171 -0.411 1.739 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.581 1.537 0.125 1.00 15.00 H new ATOM 0 HD3 PRO A 174 8.918 1.837 1.217 1.00 15.00 H new ATOM 78 N ALA A 175 10.522 -1.172 -3.244 1.00 15.00 N ATOM 79 CA ALA A 175 10.485 -1.307 -4.692 1.00 15.00 C ATOM 80 C ALA A 175 9.626 -2.485 -5.127 1.00 15.00 C ATOM 81 O ALA A 175 9.008 -2.450 -6.191 1.00 15.00 O ATOM 82 CB ALA A 175 11.897 -1.456 -5.240 1.00 15.00 C ATOM 0 H ALA A 175 11.275 -1.685 -2.785 1.00 15.00 H new ATOM 0 HA ALA A 175 10.034 -0.402 -5.098 1.00 15.00 H new ATOM 0 HB1 ALA A 175 11.858 -1.556 -6.325 1.00 15.00 H new ATOM 0 HB2 ALA A 175 12.484 -0.576 -4.978 1.00 15.00 H new ATOM 0 HB3 ALA A 175 12.362 -2.343 -4.810 1.00 15.00 H new ATOM 88 N GLY A 176 9.558 -3.507 -4.290 1.00 15.00 N ATOM 89 CA GLY A 176 8.841 -4.714 -4.656 1.00 15.00 C ATOM 90 C GLY A 176 7.405 -4.718 -4.188 1.00 15.00 C ATOM 91 O GLY A 176 6.924 -5.736 -3.696 1.00 15.00 O ATOM 0 H GLY A 176 9.985 -3.525 -3.364 1.00 15.00 H new ATOM 0 HA2 GLY A 176 8.863 -4.828 -5.740 1.00 15.00 H new ATOM 0 HA3 GLY A 176 9.356 -5.577 -4.234 1.00 15.00 H new ATOM 95 N TRP A 177 6.693 -3.605 -4.345 1.00 15.00 N ATOM 96 CA TRP A 177 5.339 -3.549 -3.830 1.00 15.00 C ATOM 97 C TRP A 177 4.488 -2.438 -4.481 1.00 15.00 C ATOM 98 O TRP A 177 4.888 -1.862 -5.494 1.00 15.00 O ATOM 99 CB TRP A 177 5.401 -3.453 -2.300 1.00 15.00 C ATOM 100 CG TRP A 177 5.455 -2.076 -1.728 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.286 -1.044 -2.030 1.00 15.00 C ATOM 102 CD2 TRP A 177 4.630 -1.615 -0.699 1.00 15.00 C ATOM 103 NE1 TRP A 177 5.982 0.043 -1.268 1.00 15.00 N ATOM 104 CE2 TRP A 177 4.966 -0.293 -0.439 1.00 15.00 C ATOM 105 CE3 TRP A 177 3.624 -2.204 0.015 1.00 15.00 C ATOM 106 CZ2 TRP A 177 4.325 0.441 0.514 1.00 15.00 C ATOM 107 CZ3 TRP A 177 2.977 -1.482 0.963 1.00 15.00 C ATOM 108 CH2 TRP A 177 3.332 -0.170 1.206 1.00 15.00 C ATOM 0 H TRP A 177 7.022 -2.758 -4.810 1.00 15.00 H new ATOM 0 HA TRP A 177 4.817 -4.467 -4.102 1.00 15.00 H new ATOM 0 HB2 TRP A 177 4.528 -3.961 -1.889 1.00 15.00 H new ATOM 0 HB3 TRP A 177 6.279 -4.001 -1.958 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.074 -1.081 -2.768 1.00 15.00 H new ATOM 0 HE1 TRP A 177 6.441 0.953 -1.314 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.348 -3.231 -0.174 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 4.597 1.468 0.710 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 2.179 -1.936 1.532 1.00 15.00 H new ATOM 0 HH2 TRP A 177 2.804 0.385 1.968 1.00 15.00 H new ATOM 119 N GLU A 178 3.306 -2.170 -3.911 1.00 15.00 N ATOM 120 CA GLU A 178 2.274 -1.362 -4.575 1.00 15.00 C ATOM 121 C GLU A 178 1.936 -0.089 -3.800 1.00 15.00 C ATOM 122 O GLU A 178 1.778 -0.116 -2.577 1.00 15.00 O ATOM 123 CB GLU A 178 0.985 -2.181 -4.695 1.00 15.00 C ATOM 124 CG GLU A 178 -0.007 -1.653 -5.716 1.00 15.00 C ATOM 125 CD GLU A 178 0.494 -1.819 -7.133 1.00 15.00 C ATOM 126 OE1 GLU A 178 0.372 -2.936 -7.675 1.00 15.00 O ATOM 127 OE2 GLU A 178 1.020 -0.840 -7.700 1.00 15.00 O1- ATOM 0 H GLU A 178 3.039 -2.504 -2.985 1.00 15.00 H new ATOM 0 HA GLU A 178 2.673 -1.083 -5.550 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.245 -3.207 -4.957 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.499 -2.215 -3.720 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.956 -2.177 -5.604 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.200 -0.598 -5.521 1.00 15.00 H new ATOM 134 N MET A 179 1.778 1.005 -4.536 1.00 15.00 N ATOM 135 CA MET A 179 1.205 2.230 -3.991 1.00 15.00 C ATOM 136 C MET A 179 -0.221 2.394 -4.495 1.00 15.00 C ATOM 137 O MET A 179 -0.445 2.489 -5.703 1.00 15.00 O ATOM 138 CB MET A 179 2.001 3.466 -4.420 1.00 15.00 C ATOM 139 CG MET A 179 3.411 3.529 -3.878 1.00 15.00 C ATOM 140 SD MET A 179 3.465 3.825 -2.105 1.00 15.00 S ATOM 141 CE MET A 179 3.060 5.569 -2.059 1.00 15.00 C ATOM 0 H MET A 179 2.041 1.068 -5.519 1.00 15.00 H new ATOM 0 HA MET A 179 1.232 2.148 -2.904 1.00 15.00 H new ATOM 0 HB2 MET A 179 2.043 3.494 -5.509 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.463 4.358 -4.099 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.923 2.593 -4.101 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.957 4.321 -4.391 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.436 6.005 -1.133 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.520 6.072 -2.910 1.00 15.00 H new ATOM 0 HE3 MET A 179 1.978 5.693 -2.106 1.00 15.00 H new ATOM 151 N ALA A 180 -1.184 2.424 -3.591 1.00 15.00 N ATOM 152 CA ALA A 180 -2.552 2.709 -3.981 1.00 15.00 C ATOM 153 C ALA A 180 -3.023 3.995 -3.315 1.00 15.00 C ATOM 154 O ALA A 180 -3.555 3.988 -2.204 1.00 15.00 O ATOM 155 CB ALA A 180 -3.469 1.545 -3.650 1.00 15.00 C ATOM 0 H ALA A 180 -1.047 2.257 -2.594 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.587 2.848 -5.062 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.488 1.787 -3.953 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.134 0.655 -4.182 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.445 1.357 -2.577 1.00 15.00 H new ATOM 161 N LYS A 181 -2.801 5.101 -3.998 1.00 15.00 N ATOM 162 CA LYS A 181 -3.127 6.407 -3.461 1.00 15.00 C ATOM 163 C LYS A 181 -4.418 6.926 -4.080 1.00 15.00 C ATOM 164 O LYS A 181 -4.475 7.188 -5.283 1.00 15.00 O ATOM 165 CB LYS A 181 -1.989 7.392 -3.747 1.00 15.00 C ATOM 166 CG LYS A 181 -0.615 6.950 -3.245 1.00 15.00 C ATOM 167 CD LYS A 181 0.442 7.987 -3.588 1.00 15.00 C ATOM 168 CE LYS A 181 0.562 8.169 -5.092 1.00 15.00 C ATOM 169 NZ LYS A 181 1.440 9.311 -5.449 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.393 5.120 -4.933 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.261 6.315 -2.383 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.931 7.556 -4.823 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.235 8.351 -3.291 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.648 6.800 -2.166 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.350 5.992 -3.692 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.186 8.939 -3.123 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.404 7.680 -3.178 1.00 15.00 H new ATOM 0 HE2 LYS A 181 0.957 7.256 -5.537 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.429 8.328 -5.518 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 1.493 9.398 -6.484 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.050 10.188 -5.047 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 2.393 9.149 -5.066 1.00 15.00 H new ATOM 183 N THR A 182 -5.460 7.061 -3.274 1.00 15.00 N ATOM 184 CA THR A 182 -6.716 7.600 -3.767 1.00 15.00 C ATOM 185 C THR A 182 -6.818 9.089 -3.418 1.00 15.00 C ATOM 186 O THR A 182 -6.641 9.470 -2.252 1.00 15.00 O ATOM 187 CB THR A 182 -7.935 6.843 -3.197 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.972 6.961 -1.772 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.890 5.372 -3.583 1.00 15.00 C ATOM 0 H THR A 182 -5.461 6.808 -2.286 1.00 15.00 H new ATOM 0 HA THR A 182 -6.726 7.473 -4.849 1.00 15.00 H new ATOM 0 HB THR A 182 -8.835 7.290 -3.620 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.233 6.449 -1.382 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.759 4.861 -3.170 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.898 5.280 -4.669 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.981 4.920 -3.187 1.00 15.00 H new ATOM 197 N SER A 183 -7.117 9.921 -4.423 1.00 15.00 N ATOM 198 CA SER A 183 -7.164 11.373 -4.257 1.00 15.00 C ATOM 199 C SER A 183 -8.202 11.805 -3.220 1.00 15.00 C ATOM 200 O SER A 183 -8.204 12.951 -2.766 1.00 15.00 O ATOM 201 CB SER A 183 -7.450 12.027 -5.609 1.00 15.00 C ATOM 202 OG SER A 183 -6.519 11.576 -6.580 1.00 15.00 O ATOM 0 H SER A 183 -7.332 9.605 -5.369 1.00 15.00 H new ATOM 0 HA SER A 183 -6.194 11.702 -3.885 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.464 11.788 -5.929 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.392 13.111 -5.516 1.00 15.00 H new ATOM 0 HG SER A 183 -6.714 12.000 -7.442 1.00 15.00 H new ATOM 208 N SER A 184 -9.090 10.888 -2.861 1.00 15.00 N ATOM 209 CA SER A 184 -10.082 11.134 -1.827 1.00 15.00 C ATOM 210 C SER A 184 -9.408 11.326 -0.466 1.00 15.00 C ATOM 211 O SER A 184 -10.031 11.800 0.486 1.00 15.00 O ATOM 212 CB SER A 184 -11.065 9.971 -1.776 1.00 15.00 C ATOM 213 OG SER A 184 -11.541 9.664 -3.078 1.00 15.00 O ATOM 0 H SER A 184 -9.142 9.958 -3.277 1.00 15.00 H new ATOM 0 HA SER A 184 -10.623 12.049 -2.067 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.580 9.096 -1.344 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.903 10.224 -1.126 1.00 15.00 H new ATOM 0 HG SER A 184 -12.170 8.914 -3.028 1.00 15.00 H new ATOM 219 N GLY A 185 -8.139 10.940 -0.380 1.00 15.00 N ATOM 220 CA GLY A 185 -7.385 11.125 0.843 1.00 15.00 C ATOM 221 C GLY A 185 -6.967 9.818 1.485 1.00 15.00 C ATOM 222 O GLY A 185 -6.368 9.817 2.559 1.00 15.00 O ATOM 0 H GLY A 185 -7.619 10.501 -1.140 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.496 11.719 0.629 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.986 11.695 1.551 1.00 15.00 H new ATOM 226 N GLN A 186 -7.255 8.701 0.827 1.00 15.00 N ATOM 227 CA GLN A 186 -6.943 7.399 1.400 1.00 15.00 C ATOM 228 C GLN A 186 -5.719 6.799 0.734 1.00 15.00 C ATOM 229 O GLN A 186 -5.761 6.388 -0.428 1.00 15.00 O ATOM 230 CB GLN A 186 -8.127 6.435 1.284 1.00 15.00 C ATOM 231 CG GLN A 186 -9.324 6.835 2.128 1.00 15.00 C ATOM 232 CD GLN A 186 -10.462 5.830 2.065 1.00 15.00 C ATOM 233 OE1 GLN A 186 -11.223 5.688 3.019 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.594 5.129 0.946 1.00 15.00 N ATOM 0 H GLN A 186 -7.698 8.670 -0.091 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.732 7.552 2.459 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.434 6.374 0.240 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.802 5.437 1.579 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -9.007 6.951 3.164 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.687 7.807 1.795 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.943 5.273 0.174 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.346 4.446 0.858 1.00 15.00 H new ATOM 243 N ARG A 187 -4.625 6.773 1.465 1.00 15.00 N ATOM 244 CA ARG A 187 -3.403 6.174 0.970 1.00 15.00 C ATOM 245 C ARG A 187 -3.221 4.787 1.574 1.00 15.00 C ATOM 246 O ARG A 187 -2.691 4.637 2.674 1.00 15.00 O ATOM 247 CB ARG A 187 -2.198 7.075 1.266 1.00 15.00 C ATOM 248 CG ARG A 187 -2.102 7.517 2.720 1.00 15.00 C ATOM 249 CD ARG A 187 -0.984 8.523 2.926 1.00 15.00 C ATOM 250 NE ARG A 187 0.323 7.988 2.546 1.00 15.00 N ATOM 251 CZ ARG A 187 1.365 8.752 2.216 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.244 10.072 2.212 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.527 8.198 1.887 1.00 15.00 N ATOM 0 H ARG A 187 -4.556 7.160 2.406 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.474 6.068 -0.113 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.285 6.544 0.997 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.252 7.959 0.630 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -3.050 7.957 3.030 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.931 6.647 3.355 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -1.192 9.418 2.340 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.959 8.826 3.973 1.00 15.00 H new ATOM 0 HE ARG A 187 0.444 6.975 2.533 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.354 10.503 2.461 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.041 10.656 1.960 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.626 7.183 1.886 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.320 8.788 1.636 1.00 15.00 H new ATOM 267 N TYR A 188 -3.722 3.779 0.883 1.00 15.00 N ATOM 268 CA TYR A 188 -3.600 2.418 1.362 1.00 15.00 C ATOM 269 C TYR A 188 -2.602 1.670 0.505 1.00 15.00 C ATOM 270 O TYR A 188 -2.504 1.895 -0.699 1.00 15.00 O ATOM 271 CB TYR A 188 -4.959 1.711 1.382 1.00 15.00 C ATOM 272 CG TYR A 188 -5.563 1.420 0.026 1.00 15.00 C ATOM 273 CD1 TYR A 188 -6.394 2.338 -0.601 1.00 15.00 C ATOM 274 CD2 TYR A 188 -5.323 0.209 -0.609 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.965 2.058 -1.828 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.893 -0.079 -1.830 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.710 0.847 -2.436 1.00 15.00 C ATOM 278 OH TYR A 188 -7.289 0.548 -3.648 1.00 15.00 O ATOM 0 H TYR A 188 -4.214 3.878 -0.005 1.00 15.00 H new ATOM 0 HA TYR A 188 -3.238 2.436 2.390 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -4.851 0.770 1.922 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -5.660 2.325 1.948 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -6.597 3.285 -0.123 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.679 -0.519 -0.138 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.606 2.783 -2.307 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.699 -1.027 -2.309 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.123 1.279 -4.279 1.00 15.00 H new ATOM 288 N PHE A 189 -1.871 0.777 1.120 1.00 15.00 N ATOM 289 CA PHE A 189 -0.738 0.170 0.466 1.00 15.00 C ATOM 290 C PHE A 189 -0.867 -1.358 0.383 1.00 15.00 C ATOM 291 O PHE A 189 -1.360 -2.003 1.313 1.00 15.00 O ATOM 292 CB PHE A 189 0.519 0.541 1.239 1.00 15.00 C ATOM 293 CG PHE A 189 0.918 1.998 1.196 1.00 15.00 C ATOM 294 CD1 PHE A 189 0.519 2.816 0.150 1.00 15.00 C ATOM 295 CD2 PHE A 189 1.712 2.545 2.205 1.00 15.00 C ATOM 296 CE1 PHE A 189 0.896 4.144 0.109 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.088 3.873 2.163 1.00 15.00 C ATOM 298 CZ PHE A 189 1.681 4.672 1.115 1.00 15.00 C ATOM 0 H PHE A 189 -2.039 0.453 2.073 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.689 0.542 -0.557 1.00 15.00 H new ATOM 0 HB2 PHE A 189 0.379 0.254 2.281 1.00 15.00 H new ATOM 0 HB3 PHE A 189 1.347 -0.053 0.853 1.00 15.00 H new ATOM 0 HD1 PHE A 189 -0.093 2.410 -0.642 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.036 1.923 3.027 1.00 15.00 H new ATOM 0 HE1 PHE A 189 0.577 4.770 -0.711 1.00 15.00 H new ATOM 0 HE2 PHE A 189 2.701 4.286 2.951 1.00 15.00 H new ATOM 0 HZ PHE A 189 1.976 5.710 1.081 1.00 15.00 H new ATOM 308 N LEU A 190 -0.400 -1.930 -0.730 1.00 15.00 N ATOM 309 CA LEU A 190 -0.309 -3.385 -0.878 1.00 15.00 C ATOM 310 C LEU A 190 1.142 -3.820 -0.955 1.00 15.00 C ATOM 311 O LEU A 190 1.850 -3.407 -1.870 1.00 15.00 O ATOM 312 CB LEU A 190 -0.964 -3.894 -2.168 1.00 15.00 C ATOM 313 CG LEU A 190 -2.439 -4.259 -2.101 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.746 -5.247 -3.212 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.803 -4.847 -0.746 1.00 15.00 C ATOM 0 H LEU A 190 -0.078 -1.406 -1.544 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.823 -3.796 -0.009 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.840 -3.129 -2.935 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.413 -4.773 -2.503 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.037 -3.357 -2.231 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.801 -5.518 -3.176 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.521 -4.792 -4.176 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.137 -6.142 -3.082 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.864 -5.097 -0.731 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.215 -5.748 -0.571 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.591 -4.118 0.036 1.00 15.00 H new ATOM 327 N ASN A 191 1.599 -4.690 -0.067 1.00 15.00 N ATOM 328 CA ASN A 191 2.933 -5.230 -0.240 1.00 15.00 C ATOM 329 C ASN A 191 2.801 -6.477 -1.087 1.00 15.00 C ATOM 330 O ASN A 191 2.367 -7.517 -0.601 1.00 15.00 O ATOM 331 CB ASN A 191 3.633 -5.567 1.088 1.00 15.00 C ATOM 332 CG ASN A 191 3.498 -4.493 2.153 1.00 15.00 C ATOM 333 OD1 ASN A 191 2.468 -4.378 2.808 1.00 15.00 O ATOM 334 ND2 ASN A 191 4.561 -3.724 2.361 1.00 15.00 N ATOM 0 H ASN A 191 1.087 -5.025 0.749 1.00 15.00 H new ATOM 0 HA ASN A 191 3.556 -4.474 -0.717 1.00 15.00 H new ATOM 0 HB2 ASN A 191 3.224 -6.500 1.475 1.00 15.00 H new ATOM 0 HB3 ASN A 191 4.692 -5.740 0.894 1.00 15.00 H new ATOM 0 HD21 ASN A 191 4.538 -3.008 3.087 1.00 15.00 H new ATOM 0 HD22 ASN A 191 5.400 -3.850 1.795 1.00 15.00 H new ATOM 341 N HIS A 192 3.136 -6.344 -2.370 1.00 15.00 N ATOM 342 CA HIS A 192 2.883 -7.386 -3.371 1.00 15.00 C ATOM 343 C HIS A 192 3.777 -8.603 -3.192 1.00 15.00 C ATOM 344 O HIS A 192 3.721 -9.542 -3.981 1.00 15.00 O ATOM 345 CB HIS A 192 3.065 -6.828 -4.782 1.00 15.00 C ATOM 346 CG HIS A 192 1.803 -6.320 -5.408 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.171 -6.966 -6.434 1.00 15.00 N ATOM 348 CD2 HIS A 192 1.083 -5.207 -5.175 1.00 15.00 C ATOM 349 CE1 HIS A 192 0.119 -6.271 -6.814 1.00 15.00 C ATOM 350 NE2 HIS A 192 0.038 -5.190 -6.066 1.00 15.00 N ATOM 0 H HIS A 192 3.590 -5.512 -2.747 1.00 15.00 H new ATOM 0 HA HIS A 192 1.852 -7.709 -3.227 1.00 15.00 H new ATOM 0 HB2 HIS A 192 3.793 -6.017 -4.749 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.485 -7.608 -5.418 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.290 -4.461 -4.422 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -0.563 -6.542 -7.606 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.677 -4.466 -6.136 1.00 15.00 H new ATOM 359 N ILE A 193 4.579 -8.599 -2.147 1.00 15.00 N ATOM 360 CA ILE A 193 5.420 -9.741 -1.844 1.00 15.00 C ATOM 361 C ILE A 193 4.648 -10.683 -0.936 1.00 15.00 C ATOM 362 O ILE A 193 4.696 -11.904 -1.086 1.00 15.00 O ATOM 363 CB ILE A 193 6.727 -9.323 -1.136 1.00 15.00 C ATOM 364 CG1 ILE A 193 7.097 -7.880 -1.482 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.857 -10.267 -1.519 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.999 -6.932 -0.308 1.00 15.00 C ATOM 0 H ILE A 193 4.667 -7.820 -1.494 1.00 15.00 H new ATOM 0 HA ILE A 193 5.688 -10.226 -2.783 1.00 15.00 H new ATOM 0 HB ILE A 193 6.568 -9.383 -0.059 1.00 15.00 H new ATOM 0 HG12 ILE A 193 8.115 -7.858 -1.872 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.443 -7.527 -2.279 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.773 -9.962 -1.013 1.00 15.00 H new ATOM 0 HG22 ILE A 193 7.599 -11.283 -1.221 1.00 15.00 H new ATOM 0 HG23 ILE A 193 8.009 -10.233 -2.598 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.276 -5.927 -0.628 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.976 -6.924 0.069 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.674 -7.260 0.482 1.00 15.00 H new ATOM 378 N ASP A 194 3.924 -10.090 0.001 1.00 15.00 N ATOM 379 CA ASP A 194 3.097 -10.842 0.930 1.00 15.00 C ATOM 380 C ASP A 194 1.627 -10.824 0.499 1.00 15.00 C ATOM 381 O ASP A 194 0.824 -11.632 0.967 1.00 15.00 O ATOM 382 CB ASP A 194 3.242 -10.264 2.339 1.00 15.00 C ATOM 383 CG ASP A 194 2.643 -11.168 3.401 1.00 15.00 C ATOM 384 OD1 ASP A 194 3.270 -12.195 3.733 1.00 15.00 O1- ATOM 385 OD2 ASP A 194 1.542 -10.865 3.900 1.00 15.00 O ATOM 0 H ASP A 194 3.893 -9.080 0.138 1.00 15.00 H new ATOM 0 HA ASP A 194 3.435 -11.878 0.929 1.00 15.00 H new ATOM 0 HB2 ASP A 194 4.298 -10.104 2.556 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.757 -9.289 2.380 1.00 15.00 H new ATOM 390 N GLN A 195 1.290 -9.880 -0.393 1.00 15.00 N ATOM 391 CA GLN A 195 -0.097 -9.636 -0.818 1.00 15.00 C ATOM 392 C GLN A 195 -0.924 -9.209 0.394 1.00 15.00 C ATOM 393 O GLN A 195 -2.119 -9.489 0.494 1.00 15.00 O ATOM 394 CB GLN A 195 -0.687 -10.885 -1.491 1.00 15.00 C ATOM 395 CG GLN A 195 -1.996 -10.623 -2.225 1.00 15.00 C ATOM 396 CD GLN A 195 -2.512 -11.840 -2.964 1.00 15.00 C ATOM 397 OE1 GLN A 195 -3.257 -12.649 -2.413 1.00 15.00 O ATOM 398 NE2 GLN A 195 -2.130 -11.973 -4.224 1.00 15.00 N ATOM 0 H GLN A 195 1.970 -9.265 -0.840 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.117 -8.834 -1.556 1.00 15.00 H new ATOM 0 HB2 GLN A 195 0.041 -11.285 -2.196 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -0.852 -11.651 -0.734 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.748 -10.293 -1.509 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -1.852 -9.808 -2.934 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -1.511 -11.280 -4.645 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -2.455 -12.768 -4.774 1.00 15.00 H new ATOM 407 N THR A 196 -0.276 -8.475 1.291 1.00 15.00 N ATOM 408 CA THR A 196 -0.901 -8.059 2.537 1.00 15.00 C ATOM 409 C THR A 196 -1.429 -6.628 2.430 1.00 15.00 C ATOM 410 O THR A 196 -0.885 -5.806 1.683 1.00 15.00 O ATOM 411 CB THR A 196 0.083 -8.169 3.726 1.00 15.00 C ATOM 412 OG1 THR A 196 -0.608 -7.976 4.970 1.00 15.00 O ATOM 413 CG2 THR A 196 1.212 -7.150 3.605 1.00 15.00 C ATOM 0 H THR A 196 0.686 -8.156 1.176 1.00 15.00 H new ATOM 0 HA THR A 196 -1.738 -8.732 2.721 1.00 15.00 H new ATOM 0 HB THR A 196 0.515 -9.170 3.705 1.00 15.00 H new ATOM 0 HG1 THR A 196 0.028 -8.050 5.712 1.00 15.00 H new ATOM 0 HG21 THR A 196 1.887 -7.252 4.455 1.00 15.00 H new ATOM 0 HG22 THR A 196 1.763 -7.325 2.681 1.00 15.00 H new ATOM 0 HG23 THR A 196 0.794 -6.143 3.592 1.00 15.00 H new ATOM 421 N THR A 197 -2.495 -6.351 3.169 1.00 15.00 N ATOM 422 CA THR A 197 -3.109 -5.033 3.190 1.00 15.00 C ATOM 423 C THR A 197 -2.514 -4.184 4.312 1.00 15.00 C ATOM 424 O THR A 197 -2.711 -4.483 5.491 1.00 15.00 O ATOM 425 CB THR A 197 -4.631 -5.154 3.392 1.00 15.00 C ATOM 426 OG1 THR A 197 -4.904 -6.043 4.486 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.309 -5.669 2.129 1.00 15.00 C ATOM 0 H THR A 197 -2.957 -7.034 3.770 1.00 15.00 H new ATOM 0 HA THR A 197 -2.911 -4.550 2.233 1.00 15.00 H new ATOM 0 HB THR A 197 -5.029 -4.164 3.616 1.00 15.00 H new ATOM 0 HG1 THR A 197 -4.292 -5.848 5.226 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.383 -5.745 2.298 1.00 15.00 H new ATOM 0 HG22 THR A 197 -5.119 -4.979 1.307 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.911 -6.652 1.877 1.00 15.00 H new ATOM 435 N THR A 198 -1.803 -3.126 3.951 1.00 15.00 N ATOM 436 CA THR A 198 -1.070 -2.344 4.933 1.00 15.00 C ATOM 437 C THR A 198 -1.405 -0.844 4.842 1.00 15.00 C ATOM 438 O THR A 198 -1.391 -0.264 3.758 1.00 15.00 O ATOM 439 CB THR A 198 0.448 -2.547 4.736 1.00 15.00 C ATOM 440 OG1 THR A 198 0.760 -3.945 4.793 1.00 15.00 O ATOM 441 CG2 THR A 198 1.251 -1.813 5.796 1.00 15.00 C ATOM 0 H THR A 198 -1.719 -2.791 2.991 1.00 15.00 H new ATOM 0 HA THR A 198 -1.369 -2.693 5.921 1.00 15.00 H new ATOM 0 HB THR A 198 0.715 -2.141 3.760 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.564 -4.123 4.262 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.315 -1.978 5.626 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.036 -0.746 5.741 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.979 -2.187 6.783 1.00 15.00 H new ATOM 449 N TRP A 199 -1.734 -0.227 5.982 1.00 15.00 N ATOM 450 CA TRP A 199 -1.856 1.230 6.062 1.00 15.00 C ATOM 451 C TRP A 199 -0.657 1.784 6.833 1.00 15.00 C ATOM 452 O TRP A 199 -0.546 2.985 7.075 1.00 15.00 O ATOM 453 CB TRP A 199 -3.148 1.643 6.784 1.00 15.00 C ATOM 454 CG TRP A 199 -4.415 1.211 6.104 1.00 15.00 C ATOM 455 CD1 TRP A 199 -4.999 -0.019 6.178 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.267 2.013 5.269 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.154 -0.038 5.437 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.341 1.195 4.869 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.229 3.340 4.816 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.362 1.655 4.041 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.248 3.795 3.994 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.301 2.953 3.614 1.00 15.00 C ATOM 0 H TRP A 199 -1.920 -0.714 6.859 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.885 1.631 5.049 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.133 1.228 7.792 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.159 2.728 6.887 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.609 -0.856 6.738 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.774 -0.841 5.327 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.420 3.996 5.103 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.175 1.008 3.746 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.230 4.815 3.641 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.080 3.336 2.971 1.00 15.00 H new ATOM 473 N GLN A 200 0.242 0.877 7.200 1.00 15.00 N ATOM 474 CA GLN A 200 1.338 1.168 8.121 1.00 15.00 C ATOM 475 C GLN A 200 2.629 1.478 7.369 1.00 15.00 C ATOM 476 O GLN A 200 2.858 0.957 6.280 1.00 15.00 O ATOM 477 CB GLN A 200 1.557 -0.040 9.039 1.00 15.00 C ATOM 478 CG GLN A 200 0.282 -0.536 9.712 1.00 15.00 C ATOM 479 CD GLN A 200 -0.235 0.405 10.782 1.00 15.00 C ATOM 480 OE1 GLN A 200 -0.014 1.615 10.733 1.00 15.00 O ATOM 481 NE2 GLN A 200 -0.943 -0.145 11.755 1.00 15.00 N ATOM 0 H GLN A 200 0.232 -0.087 6.866 1.00 15.00 H new ATOM 0 HA GLN A 200 1.071 2.046 8.708 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.991 -0.854 8.457 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.283 0.225 9.807 1.00 15.00 H new ATOM 0 HG2 GLN A 200 -0.490 -0.674 8.955 1.00 15.00 H new ATOM 0 HG3 GLN A 200 0.471 -1.513 10.157 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -1.105 -1.152 11.761 1.00 15.00 H new ATOM 0 HE22 GLN A 200 -1.327 0.438 12.499 1.00 15.00 H new ATOM 490 N ASP A 201 3.468 2.314 7.976 1.00 15.00 N ATOM 491 CA ASP A 201 4.763 2.710 7.406 1.00 15.00 C ATOM 492 C ASP A 201 5.755 1.546 7.419 1.00 15.00 C ATOM 493 O ASP A 201 6.235 1.107 8.469 1.00 15.00 O ATOM 494 CB ASP A 201 5.322 3.897 8.196 1.00 15.00 C ATOM 495 CG ASP A 201 6.475 4.591 7.507 1.00 15.00 C ATOM 496 OD1 ASP A 201 7.256 3.915 6.808 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 6.605 5.824 7.666 1.00 15.00 O ATOM 0 H ASP A 201 3.272 2.740 8.882 1.00 15.00 H new ATOM 0 HA ASP A 201 4.612 3.001 6.366 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.523 4.619 8.366 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.651 3.549 9.175 1.00 15.00 H new ATOM 502 N PRO A 202 6.038 1.050 6.214 1.00 15.00 N ATOM 503 CA PRO A 202 6.945 -0.075 5.948 1.00 15.00 C ATOM 504 C PRO A 202 8.413 0.272 6.186 1.00 15.00 C ATOM 505 O PRO A 202 9.268 -0.611 6.252 1.00 15.00 O ATOM 506 CB PRO A 202 6.721 -0.374 4.451 1.00 15.00 C ATOM 507 CG PRO A 202 5.477 0.348 4.078 1.00 15.00 C ATOM 508 CD PRO A 202 5.427 1.558 4.996 1.00 15.00 C ATOM 0 HA PRO A 202 6.736 -0.913 6.613 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.566 -0.033 3.853 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.619 -1.445 4.277 1.00 15.00 H new ATOM 0 HG2 PRO A 202 5.496 0.649 3.031 1.00 15.00 H new ATOM 0 HG3 PRO A 202 4.599 -0.284 4.212 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.980 2.403 4.586 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.405 1.898 5.165 1.00 15.00 H new ATOM 516 N ARG A 203 8.705 1.561 6.287 1.00 15.00 N ATOM 517 CA ARG A 203 10.083 2.027 6.383 1.00 15.00 C ATOM 518 C ARG A 203 10.484 2.195 7.840 1.00 15.00 C ATOM 519 O ARG A 203 11.665 2.252 8.176 1.00 15.00 O ATOM 520 CB ARG A 203 10.225 3.362 5.657 1.00 15.00 C ATOM 521 CG ARG A 203 9.431 3.424 4.363 1.00 15.00 C ATOM 522 CD ARG A 203 9.090 4.855 3.999 1.00 15.00 C ATOM 523 NE ARG A 203 8.551 5.586 5.142 1.00 15.00 N ATOM 524 CZ ARG A 203 8.948 6.801 5.518 1.00 15.00 C ATOM 525 NH1 ARG A 203 9.949 7.408 4.898 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 8.360 7.389 6.546 1.00 15.00 N ATOM 0 H ARG A 203 8.006 2.304 6.305 1.00 15.00 H new ATOM 0 HA ARG A 203 10.737 1.288 5.920 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.896 4.165 6.317 1.00 15.00 H new ATOM 0 HB3 ARG A 203 11.278 3.540 5.439 1.00 15.00 H new ATOM 0 HG2 ARG A 203 10.007 2.968 3.557 1.00 15.00 H new ATOM 0 HG3 ARG A 203 8.514 2.844 4.467 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.983 5.360 3.631 1.00 15.00 H new ATOM 0 HD3 ARG A 203 8.363 4.861 3.187 1.00 15.00 H new ATOM 0 HE ARG A 203 7.819 5.135 5.691 1.00 15.00 H new ATOM 0 HH11 ARG A 203 10.425 6.945 4.124 1.00 15.00 H new ATOM 0 HH12 ARG A 203 10.244 8.338 5.195 1.00 15.00 H new ATOM 0 HH21 ARG A 203 7.609 6.913 7.045 1.00 15.00 H new ATOM 0 HH22 ARG A 203 8.658 8.319 6.840 1.00 15.00 H new ATOM 540 N LYS A 204 9.481 2.298 8.698 1.00 15.00 N ATOM 541 CA LYS A 204 9.702 2.516 10.121 1.00 15.00 C ATOM 542 C LYS A 204 9.585 1.209 10.894 1.00 15.00 C ATOM 543 O LYS A 204 9.964 1.129 12.064 1.00 15.00 O ATOM 544 CB LYS A 204 8.709 3.548 10.652 1.00 15.00 C ATOM 545 CG LYS A 204 8.807 4.890 9.946 1.00 15.00 C ATOM 546 CD LYS A 204 10.108 5.606 10.267 1.00 15.00 C ATOM 547 CE LYS A 204 10.089 6.161 11.679 1.00 15.00 C ATOM 548 NZ LYS A 204 9.117 7.280 11.823 1.00 15.00 N1+ ATOM 0 H LYS A 204 8.498 2.234 8.432 1.00 15.00 H new ATOM 0 HA LYS A 204 10.713 2.898 10.261 1.00 15.00 H new ATOM 0 HB2 LYS A 204 7.697 3.159 10.541 1.00 15.00 H new ATOM 0 HB3 LYS A 204 8.880 3.692 11.719 1.00 15.00 H new ATOM 0 HG2 LYS A 204 8.732 4.740 8.869 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.965 5.517 10.240 1.00 15.00 H new ATOM 0 HD2 LYS A 204 10.944 4.916 10.155 1.00 15.00 H new ATOM 0 HD3 LYS A 204 10.266 6.417 9.556 1.00 15.00 H new ATOM 0 HE2 LYS A 204 9.833 5.365 12.378 1.00 15.00 H new ATOM 0 HE3 LYS A 204 11.087 6.510 11.945 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 9.339 7.825 12.681 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 9.178 7.902 10.992 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 8.154 6.896 11.897 1.00 15.00 H new ATOM 562 N ALA A 205 9.019 0.203 10.244 1.00 15.00 N ATOM 563 CA ALA A 205 8.853 -1.105 10.853 1.00 15.00 C ATOM 564 C ALA A 205 9.959 -2.054 10.398 1.00 15.00 C ATOM 565 O ALA A 205 9.747 -2.801 9.416 1.00 15.00 O ATOM 566 CB ALA A 205 7.483 -1.675 10.514 1.00 15.00 C ATOM 567 OXT ALA A 205 11.042 -2.050 11.021 1.00 15.00 O ATOM 0 H ALA A 205 8.666 0.270 9.290 1.00 15.00 H new ATOM 0 HA ALA A 205 8.924 -0.995 11.935 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.372 -2.656 10.977 1.00 15.00 H new ATOM 0 HB2 ALA A 205 6.708 -1.007 10.889 1.00 15.00 H new ATOM 0 HB3 ALA A 205 7.386 -1.771 9.433 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -4.181 -8.791 -8.575 1.00 15.00 N ATOM 575 CA SER B 201 -4.152 -7.764 -9.631 1.00 15.00 C ATOM 576 C SER B 201 -3.390 -6.537 -9.140 1.00 15.00 C ATOM 577 O SER B 201 -2.637 -6.623 -8.169 1.00 15.00 O ATOM 578 CB SER B 201 -5.585 -7.400 -10.022 1.00 15.00 C ATOM 579 OG SER B 201 -6.377 -7.172 -8.868 1.00 15.00 O ATOM 0 HA SER B 201 -3.638 -8.152 -10.511 1.00 15.00 H new ATOM 0 HB2 SER B 201 -5.581 -6.508 -10.648 1.00 15.00 H new ATOM 0 HB3 SER B 201 -6.021 -8.204 -10.615 1.00 15.00 H new ATOM 0 HG SER B 201 -6.092 -7.776 -8.151 1.00 15.00 H new ATOM 587 N THR B 202 -3.569 -5.410 -9.813 1.00 15.00 N ATOM 588 CA THR B 202 -2.865 -4.191 -9.452 1.00 15.00 C ATOM 589 C THR B 202 -3.666 -3.381 -8.434 1.00 15.00 C ATOM 590 O THR B 202 -3.191 -3.109 -7.331 1.00 15.00 O ATOM 591 CB THR B 202 -2.598 -3.328 -10.699 1.00 15.00 C ATOM 592 OG1 THR B 202 -2.126 -4.161 -11.767 1.00 15.00 O ATOM 593 CG2 THR B 202 -1.573 -2.244 -10.406 1.00 15.00 C ATOM 0 H THR B 202 -4.196 -5.315 -10.612 1.00 15.00 H new ATOM 0 HA THR B 202 -1.913 -4.478 -9.005 1.00 15.00 H new ATOM 0 HB THR B 202 -3.532 -2.846 -10.989 1.00 15.00 H new ATOM 0 HG1 THR B 202 -1.958 -3.611 -12.561 1.00 15.00 H new ATOM 0 HG21 THR B 202 -1.404 -1.650 -11.304 1.00 15.00 H new ATOM 0 HG22 THR B 202 -1.943 -1.599 -9.609 1.00 15.00 H new ATOM 0 HG23 THR B 202 -0.636 -2.704 -10.094 1.00 15.00 H new ATOM 601 N TYR B 203 -4.889 -3.019 -8.797 1.00 15.00 N ATOM 602 CA TYR B 203 -5.728 -2.209 -7.926 1.00 15.00 C ATOM 603 C TYR B 203 -6.763 -3.081 -7.223 1.00 15.00 C ATOM 604 O TYR B 203 -7.539 -3.779 -7.877 1.00 15.00 O ATOM 605 CB TYR B 203 -6.425 -1.110 -8.735 1.00 15.00 C ATOM 606 CG TYR B 203 -7.157 -0.095 -7.880 1.00 15.00 C ATOM 607 CD1 TYR B 203 -6.483 0.986 -7.329 1.00 15.00 C ATOM 608 CD2 TYR B 203 -8.518 -0.219 -7.623 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.141 1.914 -6.545 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.184 0.705 -6.838 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.491 1.769 -6.302 1.00 15.00 C ATOM 612 OH TYR B 203 -9.147 2.693 -5.523 1.00 15.00 O ATOM 0 H TYR B 203 -5.321 -3.273 -9.686 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.096 -1.742 -7.171 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.683 -0.592 -9.342 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -7.134 -1.571 -9.422 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.426 1.104 -7.516 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -9.064 -1.051 -8.043 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -6.601 2.749 -6.124 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.241 0.593 -6.646 1.00 15.00 H new ATOM 0 HH TYR B 203 -9.566 2.240 -4.761 1.00 15.00 H new ATOM 622 N PRO B 204 -6.778 -3.061 -5.883 1.00 15.00 N ATOM 623 CA PRO B 204 -7.747 -3.814 -5.097 1.00 15.00 C ATOM 624 C PRO B 204 -9.067 -3.054 -4.914 1.00 15.00 C ATOM 625 O PRO B 204 -9.648 -2.564 -5.881 1.00 15.00 O ATOM 626 CB PRO B 204 -7.025 -4.011 -3.763 1.00 15.00 C ATOM 627 CG PRO B 204 -6.071 -2.865 -3.644 1.00 15.00 C ATOM 628 CD PRO B 204 -5.843 -2.310 -5.031 1.00 15.00 C ATOM 0 HA PRO B 204 -8.040 -4.749 -5.575 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.732 -4.019 -2.933 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -6.496 -4.964 -3.741 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.477 -2.096 -2.987 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.130 -3.195 -3.205 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -6.043 -1.239 -5.069 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.811 -2.453 -5.352 1.00 15.00 H new ATOM 636 N HIS B 205 -9.556 -2.988 -3.681 1.00 15.00 N ATOM 637 CA HIS B 205 -10.820 -2.314 -3.393 1.00 15.00 C ATOM 638 C HIS B 205 -10.733 -1.595 -2.046 1.00 15.00 C ATOM 639 O HIS B 205 -11.751 -1.349 -1.406 1.00 15.00 O ATOM 640 CB HIS B 205 -11.962 -3.344 -3.383 1.00 15.00 C ATOM 641 CG HIS B 205 -13.340 -2.738 -3.367 1.00 15.00 C ATOM 642 ND1 HIS B 205 -14.100 -2.623 -2.221 1.00 15.00 N ATOM 643 CD2 HIS B 205 -14.091 -2.211 -4.364 1.00 15.00 C ATOM 644 CE1 HIS B 205 -15.254 -2.058 -2.515 1.00 15.00 C ATOM 645 NE2 HIS B 205 -15.276 -1.796 -3.806 1.00 15.00 N ATOM 0 H HIS B 205 -9.098 -3.392 -2.864 1.00 15.00 H new ATOM 0 HA HIS B 205 -11.021 -1.573 -4.167 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.868 -3.982 -4.262 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.850 -3.986 -2.509 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.810 -2.132 -5.404 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -16.048 -1.845 -1.815 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -16.047 -1.357 -4.309 1.00 15.00 H new HETATM 654 N SEP B 206 -9.503 -1.215 -1.675 1.00 15.00 N HETATM 655 CA SEP B 206 -9.184 -0.601 -0.372 1.00 15.00 C HETATM 656 CB SEP B 206 -9.670 0.864 -0.281 1.00 15.00 C HETATM 657 OG SEP B 206 -10.907 1.079 -0.937 1.00 15.00 O HETATM 658 C SEP B 206 -9.680 -1.434 0.825 1.00 15.00 C HETATM 659 O SEP B 206 -10.824 -1.880 0.879 1.00 15.00 O HETATM 660 P SEP B 206 -11.088 1.984 -2.274 1.00 15.00 P HETATM 661 O1P SEP B 206 -12.513 1.963 -2.639 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.667 3.353 -1.971 1.00 15.00 O HETATM 663 O3P SEP B 206 -10.279 1.415 -3.363 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.768 1.144 0.768 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.915 1.519 -0.717 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.096 -0.589 -0.312 1.00 15.00 H new ATOM 668 N PRO B 207 -8.799 -1.645 1.820 1.00 15.00 N ATOM 669 CA PRO B 207 -9.122 -2.421 3.026 1.00 15.00 C ATOM 670 C PRO B 207 -10.264 -1.804 3.841 1.00 15.00 C ATOM 671 O PRO B 207 -10.813 -2.442 4.738 1.00 15.00 O ATOM 672 CB PRO B 207 -7.819 -2.414 3.837 1.00 15.00 C ATOM 673 CG PRO B 207 -6.751 -2.026 2.868 1.00 15.00 C ATOM 674 CD PRO B 207 -7.416 -1.146 1.849 1.00 15.00 C ATOM 0 HA PRO B 207 -9.468 -3.422 2.769 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.875 -1.706 4.664 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.620 -3.395 4.269 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.941 -1.497 3.371 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.313 -2.906 2.397 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.374 -0.095 2.136 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.938 -1.229 0.873 1.00 15.00 H new ATOM 682 N THR B 208 -10.582 -0.551 3.548 1.00 15.00 N ATOM 683 CA THR B 208 -11.674 0.142 4.208 1.00 15.00 C ATOM 684 C THR B 208 -12.948 0.074 3.370 1.00 15.00 C ATOM 685 O THR B 208 -12.992 0.575 2.246 1.00 15.00 O ATOM 686 CB THR B 208 -11.303 1.613 4.468 1.00 15.00 C ATOM 687 OG1 THR B 208 -10.573 2.136 3.347 1.00 15.00 O ATOM 688 CG2 THR B 208 -10.471 1.745 5.732 1.00 15.00 C ATOM 0 H THR B 208 -10.092 0.009 2.850 1.00 15.00 H new ATOM 0 HA THR B 208 -11.855 -0.354 5.162 1.00 15.00 H new ATOM 0 HB THR B 208 -12.223 2.183 4.600 1.00 15.00 H new ATOM 0 HG1 THR B 208 -9.617 2.164 3.563 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.221 2.793 5.895 1.00 15.00 H new ATOM 0 HG22 THR B 208 -11.040 1.371 6.583 1.00 15.00 H new ATOM 0 HG23 THR B 208 -9.554 1.165 5.626 1.00 15.00 H new ATOM 696 N SER B 209 -13.974 -0.560 3.912 1.00 15.00 N ATOM 697 CA SER B 209 -15.240 -0.682 3.215 1.00 15.00 C ATOM 698 C SER B 209 -16.262 0.295 3.794 1.00 15.00 C ATOM 699 O SER B 209 -17.079 -0.122 4.644 1.00 15.00 O ATOM 700 CB SER B 209 -15.745 -2.125 3.308 1.00 15.00 C ATOM 701 OG SER B 209 -15.774 -2.569 4.657 1.00 15.00 O ATOM 702 OXT SER B 209 -16.229 1.486 3.417 1.00 15.00 O ATOM 0 H SER B 209 -13.954 -0.998 4.833 1.00 15.00 H new ATOM 0 HA SER B 209 -15.096 -0.432 2.164 1.00 15.00 H new ATOM 0 HB2 SER B 209 -16.744 -2.193 2.878 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.100 -2.778 2.720 1.00 15.00 H new ATOM 0 HG SER B 209 -16.222 -1.898 5.213 1.00 15.00 H new TER 708 SER B 209