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= -3.12! K(o=-4.9!,f=-2.3) USER MOD Set 1.2: A 196 THR OG1 : rot 180:sc= -1.77 USER MOD Set 1.3: A 198 THR OG1 : rot -170:sc= 0 USER MOD Set 2.1: A 182 THR OG1 : rot 107:sc= -2.69! USER MOD Set 2.2: A 184 SER OG : rot 180:sc= 0.17 USER MOD Set 2.3: A 186 GLN : amide:sc= -0.363 X(o=-2.9,f=-2.8) USER MOD Single : A 179 MET CE :methyl -162:sc= -0.0347 (180deg=-0.362) USER MOD Single : A 181 LYS NZ :NH3+ 153:sc= -2.78! (180deg=-4.55!) USER MOD Single : A 183 SER OG : rot -32:sc= 0.147 USER MOD Single : A 188 TYR OH : rot 179:sc= 0.982 USER MOD Single : A 192 HIS : no HD1:sc= -0.836! C(o=-0.84!,f=-7!) USER MOD Single : A 195 GLN : amide:sc= -0.242 X(o=-0.24,f=-0.54) USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -1.46! K(o=-1.5!,f=-0.043) USER MOD Single : A 204 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 201 SER OG : rot 34:sc= 0.101 USER MOD Single : B 202 THR OG1 : rot -25:sc= 0.0506 USER MOD Single : B 203 TYR OH : rot 56:sc= 1.25 USER MOD Single : B 205 HIS : no HE2:sc= -0.224 K(o=-0.22,f=-1.9) 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 17.345 3.633 -2.436 1.00 15.00 N ATOM 2 CA ASP A 170 16.184 2.872 -2.956 1.00 15.00 C ATOM 3 C ASP A 170 15.223 2.492 -1.827 1.00 15.00 C ATOM 4 O ASP A 170 14.120 2.017 -2.081 1.00 15.00 O ATOM 5 CB ASP A 170 16.652 1.602 -3.677 1.00 15.00 C ATOM 6 CG ASP A 170 17.608 1.887 -4.816 1.00 15.00 C ATOM 7 OD1 ASP A 170 18.828 1.969 -4.562 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 17.150 2.032 -5.967 1.00 15.00 O ATOM 0 HA ASP A 170 15.658 3.515 -3.662 1.00 15.00 H new ATOM 0 HB2 ASP A 170 17.138 0.941 -2.959 1.00 15.00 H new ATOM 0 HB3 ASP A 170 15.783 1.069 -4.064 1.00 15.00 H new ATOM 15 N VAL A 171 15.645 2.699 -0.579 1.00 15.00 N ATOM 16 CA VAL A 171 14.861 2.262 0.580 1.00 15.00 C ATOM 17 C VAL A 171 13.652 3.157 0.964 1.00 15.00 C ATOM 18 O VAL A 171 12.755 2.656 1.641 1.00 15.00 O ATOM 19 CB VAL A 171 15.750 2.081 1.830 1.00 15.00 C ATOM 20 CG1 VAL A 171 16.769 0.975 1.607 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.439 3.383 2.202 1.00 15.00 C ATOM 0 H VAL A 171 16.522 3.165 -0.344 1.00 15.00 H new ATOM 0 HA VAL A 171 14.445 1.312 0.246 1.00 15.00 H new ATOM 0 HB VAL A 171 15.108 1.792 2.662 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.386 0.863 2.499 1.00 15.00 H new ATOM 0 HG12 VAL A 171 16.250 0.038 1.404 1.00 15.00 H new ATOM 0 HG13 VAL A 171 17.403 1.230 0.758 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.058 3.227 3.085 1.00 15.00 H new ATOM 0 HG22 VAL A 171 17.065 3.713 1.373 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.688 4.144 2.415 1.00 15.00 H new ATOM 31 N PRO A 172 13.568 4.469 0.583 1.00 15.00 N ATOM 32 CA PRO A 172 12.445 5.327 1.013 1.00 15.00 C ATOM 33 C PRO A 172 11.076 4.826 0.546 1.00 15.00 C ATOM 34 O PRO A 172 10.044 5.307 1.007 1.00 15.00 O ATOM 35 CB PRO A 172 12.747 6.690 0.382 1.00 15.00 C ATOM 36 CG PRO A 172 14.202 6.659 0.088 1.00 15.00 C ATOM 37 CD PRO A 172 14.520 5.231 -0.242 1.00 15.00 C ATOM 0 HA PRO A 172 12.377 5.347 2.101 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.163 6.843 -0.526 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.498 7.504 1.062 1.00 15.00 H new ATOM 0 HG2 PRO A 172 14.447 7.317 -0.746 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.782 7.001 0.945 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.386 5.025 -1.304 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.553 4.982 0.003 1.00 15.00 H new ATOM 45 N LEU A 173 11.074 3.879 -0.378 1.00 15.00 N ATOM 46 CA LEU A 173 9.840 3.278 -0.851 1.00 15.00 C ATOM 47 C LEU A 173 10.076 1.789 -1.083 1.00 15.00 C ATOM 48 O LEU A 173 10.803 1.412 -2.003 1.00 15.00 O ATOM 49 CB LEU A 173 9.373 3.966 -2.144 1.00 15.00 C ATOM 50 CG LEU A 173 7.853 3.996 -2.391 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.278 2.593 -2.530 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.144 4.752 -1.274 1.00 15.00 C ATOM 0 H LEU A 173 11.918 3.509 -0.816 1.00 15.00 H new ATOM 0 HA LEU A 173 9.056 3.406 -0.105 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.739 4.993 -2.136 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.847 3.465 -2.988 1.00 15.00 H new ATOM 0 HG LEU A 173 7.684 4.518 -3.333 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.204 2.656 -2.703 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.752 2.087 -3.371 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.466 2.031 -1.615 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.071 4.763 -1.466 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.337 4.259 -0.321 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.516 5.776 -1.235 1.00 15.00 H new ATOM 64 N PRO A 174 9.510 0.927 -0.219 1.00 15.00 N ATOM 65 CA PRO A 174 9.669 -0.527 -0.336 1.00 15.00 C ATOM 66 C PRO A 174 9.280 -1.032 -1.730 1.00 15.00 C ATOM 67 O PRO A 174 8.286 -0.591 -2.310 1.00 15.00 O ATOM 68 CB PRO A 174 8.740 -1.074 0.757 1.00 15.00 C ATOM 69 CG PRO A 174 8.619 0.034 1.743 1.00 15.00 C ATOM 70 CD PRO A 174 8.681 1.303 0.943 1.00 15.00 C ATOM 0 HA PRO A 174 10.702 -0.853 -0.210 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.767 -1.348 0.349 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.156 -1.970 1.218 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.682 -0.035 2.295 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.424 -0.006 2.476 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.689 1.637 0.639 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.130 2.117 1.512 1.00 15.00 H new ATOM 78 N ALA A 175 10.054 -1.977 -2.254 1.00 15.00 N ATOM 79 CA ALA A 175 9.959 -2.355 -3.662 1.00 15.00 C ATOM 80 C ALA A 175 8.949 -3.474 -3.890 1.00 15.00 C ATOM 81 O ALA A 175 8.445 -3.646 -4.999 1.00 15.00 O ATOM 82 CB ALA A 175 11.328 -2.768 -4.181 1.00 15.00 C ATOM 0 H ALA A 175 10.755 -2.496 -1.725 1.00 15.00 H new ATOM 0 HA ALA A 175 9.606 -1.484 -4.214 1.00 15.00 H new ATOM 0 HB1 ALA A 175 11.249 -3.049 -5.231 1.00 15.00 H new ATOM 0 HB2 ALA A 175 12.023 -1.934 -4.079 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.694 -3.618 -3.605 1.00 15.00 H new ATOM 88 N GLY A 176 8.652 -4.228 -2.846 1.00 15.00 N ATOM 89 CA GLY A 176 7.627 -5.252 -2.945 1.00 15.00 C ATOM 90 C GLY A 176 6.252 -4.686 -2.657 1.00 15.00 C ATOM 91 O GLY A 176 5.285 -5.428 -2.485 1.00 15.00 O ATOM 0 H GLY A 176 9.099 -4.153 -1.932 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.641 -5.688 -3.944 1.00 15.00 H new ATOM 0 HA3 GLY A 176 7.845 -6.057 -2.243 1.00 15.00 H new ATOM 95 N TRP A 177 6.167 -3.363 -2.629 1.00 15.00 N ATOM 96 CA TRP A 177 4.962 -2.675 -2.197 1.00 15.00 C ATOM 97 C TRP A 177 4.399 -1.795 -3.310 1.00 15.00 C ATOM 98 O TRP A 177 5.131 -1.320 -4.179 1.00 15.00 O ATOM 99 CB TRP A 177 5.264 -1.842 -0.948 1.00 15.00 C ATOM 100 CG TRP A 177 5.686 -2.668 0.235 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.789 -3.469 0.327 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.021 -2.765 1.497 1.00 15.00 C ATOM 103 NE1 TRP A 177 6.850 -4.056 1.562 1.00 15.00 N ATOM 104 CE2 TRP A 177 5.779 -3.642 2.300 1.00 15.00 C ATOM 105 CE3 TRP A 177 3.861 -2.199 2.031 1.00 15.00 C ATOM 106 CZ2 TRP A 177 5.415 -3.961 3.600 1.00 15.00 C ATOM 107 CZ3 TRP A 177 3.502 -2.518 3.325 1.00 15.00 C ATOM 108 CH2 TRP A 177 4.279 -3.392 4.095 1.00 15.00 C ATOM 0 H TRP A 177 6.927 -2.741 -2.904 1.00 15.00 H new ATOM 0 HA TRP A 177 4.205 -3.420 -1.954 1.00 15.00 H new ATOM 0 HB2 TRP A 177 6.052 -1.125 -1.180 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.378 -1.266 -0.682 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.510 -3.618 -0.463 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.577 -4.698 1.879 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.257 -1.525 1.443 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.010 -4.635 4.198 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 2.608 -2.087 3.750 1.00 15.00 H new ATOM 0 HH2 TRP A 177 3.971 -3.621 5.105 1.00 15.00 H new ATOM 119 N GLU A 178 3.096 -1.572 -3.257 1.00 15.00 N ATOM 120 CA GLU A 178 2.383 -0.827 -4.285 1.00 15.00 C ATOM 121 C GLU A 178 1.733 0.412 -3.682 1.00 15.00 C ATOM 122 O GLU A 178 1.135 0.338 -2.606 1.00 15.00 O ATOM 123 CB GLU A 178 1.305 -1.722 -4.897 1.00 15.00 C ATOM 124 CG GLU A 178 0.587 -1.109 -6.085 1.00 15.00 C ATOM 125 CD GLU A 178 1.515 -0.860 -7.251 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.886 -1.838 -7.933 1.00 15.00 O1- ATOM 127 OE2 GLU A 178 1.887 0.308 -7.478 1.00 15.00 O ATOM 0 H GLU A 178 2.500 -1.903 -2.498 1.00 15.00 H new ATOM 0 HA GLU A 178 3.088 -0.515 -5.056 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.762 -2.661 -5.208 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.571 -1.964 -4.129 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.219 -1.771 -6.400 1.00 15.00 H new ATOM 0 HG3 GLU A 178 0.127 -0.168 -5.783 1.00 15.00 H new ATOM 134 N MET A 179 1.808 1.531 -4.391 1.00 15.00 N ATOM 135 CA MET A 179 1.184 2.764 -3.922 1.00 15.00 C ATOM 136 C MET A 179 -0.243 2.854 -4.429 1.00 15.00 C ATOM 137 O MET A 179 -0.476 3.114 -5.613 1.00 15.00 O ATOM 138 CB MET A 179 1.927 4.008 -4.412 1.00 15.00 C ATOM 139 CG MET A 179 3.384 4.098 -4.008 1.00 15.00 C ATOM 140 SD MET A 179 3.614 4.417 -2.253 1.00 15.00 S ATOM 141 CE MET A 179 3.086 6.127 -2.159 1.00 15.00 C ATOM 0 H MET A 179 2.290 1.612 -5.286 1.00 15.00 H new ATOM 0 HA MET A 179 1.214 2.733 -2.833 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.867 4.041 -5.500 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.409 4.891 -4.037 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.885 3.166 -4.270 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.865 4.891 -4.581 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.457 6.572 -1.236 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.482 6.678 -3.012 1.00 15.00 H new ATOM 0 HE3 MET A 179 1.997 6.173 -2.172 1.00 15.00 H new ATOM 151 N ALA A 180 -1.197 2.616 -3.552 1.00 15.00 N ATOM 152 CA ALA A 180 -2.586 2.821 -3.901 1.00 15.00 C ATOM 153 C ALA A 180 -3.083 4.105 -3.259 1.00 15.00 C ATOM 154 O ALA A 180 -3.544 4.113 -2.117 1.00 15.00 O ATOM 155 CB ALA A 180 -3.437 1.634 -3.488 1.00 15.00 C ATOM 0 H ALA A 180 -1.038 2.283 -2.601 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.670 2.912 -4.984 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.476 1.818 -3.763 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.080 0.737 -3.994 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.367 1.494 -2.409 1.00 15.00 H new ATOM 161 N LYS A 181 -2.935 5.194 -3.991 1.00 15.00 N ATOM 162 CA LYS A 181 -3.345 6.499 -3.513 1.00 15.00 C ATOM 163 C LYS A 181 -4.678 6.877 -4.148 1.00 15.00 C ATOM 164 O LYS A 181 -4.764 7.052 -5.365 1.00 15.00 O ATOM 165 CB LYS A 181 -2.285 7.550 -3.866 1.00 15.00 C ATOM 166 CG LYS A 181 -0.862 7.217 -3.407 1.00 15.00 C ATOM 167 CD LYS A 181 0.120 8.322 -3.793 1.00 15.00 C ATOM 168 CE LYS A 181 0.477 8.299 -5.280 1.00 15.00 C ATOM 169 NZ LYS A 181 -0.702 8.528 -6.162 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.530 5.198 -4.927 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.455 6.463 -2.429 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.278 7.688 -4.947 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.579 8.502 -3.425 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.850 7.078 -2.326 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.545 6.274 -3.853 1.00 15.00 H new ATOM 0 HD2 LYS A 181 -0.312 9.291 -3.542 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.030 8.216 -3.203 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.228 9.063 -5.480 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.927 7.337 -5.526 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -0.388 8.949 -7.060 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -1.175 7.621 -6.352 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -1.367 9.174 -5.691 1.00 15.00 H new ATOM 183 N THR A 182 -5.720 6.972 -3.338 1.00 15.00 N ATOM 184 CA THR A 182 -7.036 7.329 -3.841 1.00 15.00 C ATOM 185 C THR A 182 -7.314 8.816 -3.636 1.00 15.00 C ATOM 186 O THR A 182 -6.863 9.409 -2.647 1.00 15.00 O ATOM 187 CB THR A 182 -8.135 6.485 -3.168 1.00 15.00 C ATOM 188 OG1 THR A 182 -8.013 6.567 -1.746 1.00 15.00 O ATOM 189 CG2 THR A 182 -8.038 5.030 -3.598 1.00 15.00 C ATOM 0 H THR A 182 -5.680 6.807 -2.332 1.00 15.00 H new ATOM 0 HA THR A 182 -7.048 7.118 -4.910 1.00 15.00 H new ATOM 0 HB THR A 182 -9.103 6.880 -3.477 1.00 15.00 H new ATOM 0 HG1 THR A 182 -8.734 7.125 -1.387 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.824 4.453 -3.110 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.156 4.962 -4.679 1.00 15.00 H new ATOM 0 HG23 THR A 182 -7.065 4.630 -3.313 1.00 15.00 H new ATOM 197 N SER A 183 -8.074 9.408 -4.558 1.00 15.00 N ATOM 198 CA SER A 183 -8.311 10.850 -4.569 1.00 15.00 C ATOM 199 C SER A 183 -9.134 11.290 -3.359 1.00 15.00 C ATOM 200 O SER A 183 -9.208 12.477 -3.045 1.00 15.00 O ATOM 201 CB SER A 183 -9.008 11.268 -5.869 1.00 15.00 C ATOM 202 OG SER A 183 -9.075 12.682 -5.997 1.00 15.00 O ATOM 0 H SER A 183 -8.539 8.904 -5.313 1.00 15.00 H new ATOM 0 HA SER A 183 -7.342 11.347 -4.512 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.471 10.850 -6.721 1.00 15.00 H new ATOM 0 HB3 SER A 183 -10.015 10.852 -5.892 1.00 15.00 H new ATOM 0 HG SER A 183 -9.157 13.087 -5.109 1.00 15.00 H new ATOM 208 N SER A 184 -9.754 10.333 -2.682 1.00 15.00 N ATOM 209 CA SER A 184 -10.495 10.619 -1.465 1.00 15.00 C ATOM 210 C SER A 184 -9.539 10.996 -0.332 1.00 15.00 C ATOM 211 O SER A 184 -9.954 11.514 0.705 1.00 15.00 O ATOM 212 CB SER A 184 -11.351 9.417 -1.076 1.00 15.00 C ATOM 213 OG SER A 184 -10.603 8.216 -1.155 1.00 15.00 O ATOM 0 H SER A 184 -9.757 9.351 -2.957 1.00 15.00 H new ATOM 0 HA SER A 184 -11.155 11.467 -1.647 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.730 9.548 -0.062 1.00 15.00 H new ATOM 0 HB3 SER A 184 -12.217 9.354 -1.734 1.00 15.00 H new ATOM 0 HG SER A 184 -11.171 7.459 -0.900 1.00 15.00 H new ATOM 219 N GLY A 185 -8.257 10.710 -0.535 1.00 15.00 N ATOM 220 CA GLY A 185 -7.256 11.036 0.457 1.00 15.00 C ATOM 221 C GLY A 185 -6.857 9.828 1.269 1.00 15.00 C ATOM 222 O GLY A 185 -6.461 9.949 2.427 1.00 15.00 O ATOM 0 H GLY A 185 -7.895 10.256 -1.374 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.376 11.449 -0.037 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.641 11.809 1.121 1.00 15.00 H new ATOM 226 N GLN A 186 -6.960 8.657 0.658 1.00 15.00 N ATOM 227 CA GLN A 186 -6.660 7.414 1.346 1.00 15.00 C ATOM 228 C GLN A 186 -5.414 6.773 0.752 1.00 15.00 C ATOM 229 O GLN A 186 -5.376 6.451 -0.437 1.00 15.00 O ATOM 230 CB GLN A 186 -7.854 6.462 1.255 1.00 15.00 C ATOM 231 CG GLN A 186 -9.100 7.010 1.932 1.00 15.00 C ATOM 232 CD GLN A 186 -10.382 6.349 1.463 1.00 15.00 C ATOM 233 OE1 GLN A 186 -11.447 6.967 1.469 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.304 5.100 1.037 1.00 15.00 N ATOM 0 H GLN A 186 -7.249 8.543 -0.313 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.468 7.627 2.398 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.074 6.263 0.206 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.588 5.509 1.712 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -9.006 6.879 3.010 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.164 8.082 1.746 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.407 4.614 1.044 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.140 4.622 0.701 1.00 15.00 H new ATOM 243 N ARG A 187 -4.396 6.603 1.577 1.00 15.00 N ATOM 244 CA ARG A 187 -3.146 6.017 1.128 1.00 15.00 C ATOM 245 C ARG A 187 -2.912 4.667 1.807 1.00 15.00 C ATOM 246 O ARG A 187 -2.589 4.608 2.993 1.00 15.00 O ATOM 247 CB ARG A 187 -1.968 6.971 1.396 1.00 15.00 C ATOM 248 CG ARG A 187 -1.905 7.496 2.824 1.00 15.00 C ATOM 249 CD ARG A 187 -0.722 8.431 3.034 1.00 15.00 C ATOM 250 NE ARG A 187 0.567 7.736 2.950 1.00 15.00 N ATOM 251 CZ ARG A 187 1.747 8.362 2.891 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.802 9.688 2.879 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.876 7.663 2.847 1.00 15.00 N ATOM 0 H ARG A 187 -4.411 6.863 2.563 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.212 5.854 0.052 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.036 6.453 1.169 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.037 7.817 0.712 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.830 8.023 3.058 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.832 6.657 3.516 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.753 9.224 2.286 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.810 8.909 4.010 1.00 15.00 H new ATOM 0 HE ARG A 187 0.563 6.716 2.936 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.941 10.234 2.915 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.705 10.161 2.834 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.845 6.644 2.858 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.773 8.146 2.802 1.00 15.00 H new ATOM 267 N TYR A 188 -3.125 3.584 1.073 1.00 15.00 N ATOM 268 CA TYR A 188 -2.814 2.264 1.583 1.00 15.00 C ATOM 269 C TYR A 188 -1.850 1.573 0.628 1.00 15.00 C ATOM 270 O TYR A 188 -1.926 1.753 -0.589 1.00 15.00 O ATOM 271 CB TYR A 188 -4.094 1.433 1.807 1.00 15.00 C ATOM 272 CG TYR A 188 -4.896 1.106 0.561 1.00 15.00 C ATOM 273 CD1 TYR A 188 -4.471 0.120 -0.313 1.00 15.00 C ATOM 274 CD2 TYR A 188 -6.092 1.761 0.275 1.00 15.00 C ATOM 275 CE1 TYR A 188 -5.199 -0.206 -1.435 1.00 15.00 C ATOM 276 CE2 TYR A 188 -6.823 1.444 -0.852 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.371 0.459 -1.705 1.00 15.00 C ATOM 278 OH TYR A 188 -7.103 0.109 -2.816 1.00 15.00 O ATOM 0 H TYR A 188 -3.510 3.597 0.128 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.334 2.359 2.557 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.817 0.498 2.293 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.739 1.974 2.500 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -3.549 -0.404 -0.110 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -6.452 2.528 0.945 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -4.850 -0.982 -2.101 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -7.745 1.965 -1.065 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.913 0.658 -2.860 1.00 15.00 H new ATOM 288 N PHE A 189 -0.938 0.794 1.175 1.00 15.00 N ATOM 289 CA PHE A 189 0.096 0.165 0.374 1.00 15.00 C ATOM 290 C PHE A 189 -0.146 -1.337 0.267 1.00 15.00 C ATOM 291 O PHE A 189 -0.467 -1.998 1.255 1.00 15.00 O ATOM 292 CB PHE A 189 1.480 0.443 0.981 1.00 15.00 C ATOM 293 CG PHE A 189 1.822 1.911 1.062 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.297 2.805 0.143 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.658 2.398 2.060 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.595 4.150 0.213 1.00 15.00 C ATOM 297 CE2 PHE A 189 2.957 3.744 2.134 1.00 15.00 C ATOM 298 CZ PHE A 189 2.427 4.622 1.208 1.00 15.00 C ATOM 0 H PHE A 189 -0.891 0.581 2.171 1.00 15.00 H new ATOM 0 HA PHE A 189 0.062 0.589 -0.630 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.521 0.013 1.982 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.238 -0.065 0.385 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.645 2.444 -0.639 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.078 1.717 2.785 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.177 4.834 -0.511 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.605 4.111 2.916 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.663 5.674 1.263 1.00 15.00 H new ATOM 308 N LEU A 190 0.025 -1.867 -0.935 1.00 15.00 N ATOM 309 CA LEU A 190 -0.084 -3.303 -1.159 1.00 15.00 C ATOM 310 C LEU A 190 1.264 -3.971 -0.978 1.00 15.00 C ATOM 311 O LEU A 190 2.292 -3.386 -1.288 1.00 15.00 O ATOM 312 CB LEU A 190 -0.545 -3.627 -2.585 1.00 15.00 C ATOM 313 CG LEU A 190 -2.047 -3.744 -2.819 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.293 -4.397 -4.171 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.710 -4.555 -1.713 1.00 15.00 C ATOM 0 H LEU A 190 0.240 -1.325 -1.772 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.814 -3.669 -0.437 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.158 -2.854 -3.249 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.082 -4.567 -2.885 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.485 -2.746 -2.809 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.366 -4.483 -4.344 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -1.847 -3.787 -4.956 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.843 -5.390 -4.183 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.781 -4.623 -1.904 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.281 -5.557 -1.689 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.543 -4.066 -0.753 1.00 15.00 H new ATOM 327 N ASN A 191 1.263 -5.201 -0.498 1.00 15.00 N ATOM 328 CA ASN A 191 2.446 -6.027 -0.565 1.00 15.00 C ATOM 329 C ASN A 191 2.243 -6.988 -1.714 1.00 15.00 C ATOM 330 O ASN A 191 1.415 -7.888 -1.605 1.00 15.00 O ATOM 331 CB ASN A 191 2.682 -6.847 0.713 1.00 15.00 C ATOM 332 CG ASN A 191 2.793 -6.032 1.997 1.00 15.00 C ATOM 333 OD1 ASN A 191 3.559 -6.383 2.891 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.006 -4.977 2.125 1.00 15.00 N ATOM 0 H ASN A 191 0.457 -5.646 -0.059 1.00 15.00 H new ATOM 0 HA ASN A 191 3.313 -5.379 -0.693 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.865 -7.560 0.824 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.597 -7.427 0.590 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.024 -4.429 2.985 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.381 -4.712 1.364 1.00 15.00 H new ATOM 341 N HIS A 192 2.962 -6.790 -2.816 1.00 15.00 N ATOM 342 CA HIS A 192 2.797 -7.640 -3.999 1.00 15.00 C ATOM 343 C HIS A 192 3.312 -9.047 -3.731 1.00 15.00 C ATOM 344 O HIS A 192 3.091 -9.967 -4.516 1.00 15.00 O ATOM 345 CB HIS A 192 3.527 -7.060 -5.216 1.00 15.00 C ATOM 346 CG HIS A 192 2.727 -6.073 -6.009 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.757 -6.446 -6.913 1.00 15.00 N ATOM 348 CD2 HIS A 192 2.776 -4.723 -6.052 1.00 15.00 C ATOM 349 CE1 HIS A 192 1.246 -5.369 -7.477 1.00 15.00 C ATOM 350 NE2 HIS A 192 1.846 -4.307 -6.973 1.00 15.00 N ATOM 0 H HIS A 192 3.661 -6.054 -2.918 1.00 15.00 H new ATOM 0 HA HIS A 192 1.730 -7.679 -4.217 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.444 -6.577 -4.878 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.822 -7.880 -5.871 1.00 15.00 H new ATOM 0 HD2 HIS A 192 3.427 -4.088 -5.469 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.467 -5.358 -8.225 1.00 15.00 H new ATOM 0 HE2 HIS A 192 1.651 -3.338 -7.226 1.00 15.00 H new ATOM 359 N ILE A 193 4.001 -9.208 -2.613 1.00 15.00 N ATOM 360 CA ILE A 193 4.571 -10.494 -2.252 1.00 15.00 C ATOM 361 C ILE A 193 3.573 -11.298 -1.432 1.00 15.00 C ATOM 362 O ILE A 193 3.415 -12.500 -1.631 1.00 15.00 O ATOM 363 CB ILE A 193 5.882 -10.339 -1.437 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.390 -8.890 -1.463 1.00 15.00 C ATOM 365 CG2 ILE A 193 6.952 -11.277 -1.976 1.00 15.00 C ATOM 366 CD1 ILE A 193 5.869 -8.033 -0.330 1.00 15.00 C ATOM 0 H ILE A 193 4.179 -8.463 -1.940 1.00 15.00 H new ATOM 0 HA ILE A 193 4.803 -11.015 -3.181 1.00 15.00 H new ATOM 0 HB ILE A 193 5.664 -10.601 -0.402 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.479 -8.897 -1.428 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.105 -8.433 -2.411 1.00 15.00 H new ATOM 0 HG21 ILE A 193 7.867 -11.158 -1.395 1.00 15.00 H new ATOM 0 HG22 ILE A 193 6.605 -12.307 -1.899 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.152 -11.039 -3.021 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.274 -7.025 -0.420 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.781 -7.992 -0.375 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.176 -8.464 0.623 1.00 15.00 H new ATOM 378 N ASP A 194 2.883 -10.617 -0.533 1.00 15.00 N ATOM 379 CA ASP A 194 1.932 -11.267 0.361 1.00 15.00 C ATOM 380 C ASP A 194 0.496 -11.095 -0.126 1.00 15.00 C ATOM 381 O ASP A 194 -0.414 -11.763 0.363 1.00 15.00 O ATOM 382 CB ASP A 194 2.068 -10.711 1.782 1.00 15.00 C ATOM 383 CG ASP A 194 3.442 -10.945 2.375 1.00 15.00 C ATOM 384 OD1 ASP A 194 4.336 -10.093 2.177 1.00 15.00 O ATOM 385 OD2 ASP A 194 3.634 -11.975 3.053 1.00 15.00 O1- ATOM 0 H ASP A 194 2.962 -9.609 -0.400 1.00 15.00 H new ATOM 0 HA ASP A 194 2.163 -12.332 0.366 1.00 15.00 H new ATOM 0 HB2 ASP A 194 1.860 -9.641 1.770 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.317 -11.175 2.422 1.00 15.00 H new ATOM 390 N GLN A 195 0.304 -10.159 -1.065 1.00 15.00 N ATOM 391 CA GLN A 195 -1.027 -9.787 -1.567 1.00 15.00 C ATOM 392 C GLN A 195 -1.819 -9.126 -0.441 1.00 15.00 C ATOM 393 O GLN A 195 -3.048 -9.126 -0.427 1.00 15.00 O ATOM 394 CB GLN A 195 -1.766 -11.017 -2.120 1.00 15.00 C ATOM 395 CG GLN A 195 -2.972 -10.671 -2.985 1.00 15.00 C ATOM 396 CD GLN A 195 -2.591 -9.893 -4.230 1.00 15.00 C ATOM 397 OE1 GLN A 195 -2.542 -8.664 -4.223 1.00 15.00 O ATOM 398 NE2 GLN A 195 -2.326 -10.605 -5.313 1.00 15.00 N ATOM 0 H GLN A 195 1.066 -9.638 -1.498 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.920 -9.079 -2.389 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -1.069 -11.615 -2.707 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.094 -11.638 -1.286 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -3.481 -11.590 -3.276 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.680 -10.086 -2.398 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -2.377 -11.623 -5.279 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -2.070 -10.136 -6.182 1.00 15.00 H new ATOM 407 N THR A 196 -1.090 -8.504 0.474 1.00 15.00 N ATOM 408 CA THR A 196 -1.698 -7.911 1.660 1.00 15.00 C ATOM 409 C THR A 196 -1.912 -6.415 1.482 1.00 15.00 C ATOM 410 O THR A 196 -1.157 -5.753 0.774 1.00 15.00 O ATOM 411 CB THR A 196 -0.836 -8.155 2.911 1.00 15.00 C ATOM 412 OG1 THR A 196 0.547 -7.987 2.588 1.00 15.00 O ATOM 413 CG2 THR A 196 -1.066 -9.547 3.473 1.00 15.00 C ATOM 0 H THR A 196 -0.077 -8.396 0.420 1.00 15.00 H new ATOM 0 HA THR A 196 -2.665 -8.395 1.795 1.00 15.00 H new ATOM 0 HB THR A 196 -1.126 -7.428 3.670 1.00 15.00 H new ATOM 0 HG1 THR A 196 1.091 -8.142 3.388 1.00 15.00 H new ATOM 0 HG21 THR A 196 -0.443 -9.690 4.356 1.00 15.00 H new ATOM 0 HG22 THR A 196 -2.115 -9.660 3.746 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.805 -10.291 2.720 1.00 15.00 H new ATOM 421 N THR A 197 -2.935 -5.884 2.128 1.00 15.00 N ATOM 422 CA THR A 197 -3.250 -4.472 2.025 1.00 15.00 C ATOM 423 C THR A 197 -3.010 -3.783 3.370 1.00 15.00 C ATOM 424 O THR A 197 -3.661 -4.104 4.363 1.00 15.00 O ATOM 425 CB THR A 197 -4.714 -4.281 1.587 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.168 -5.455 0.898 1.00 15.00 O ATOM 427 CG2 THR A 197 -4.841 -3.083 0.664 1.00 15.00 C ATOM 0 H THR A 197 -3.564 -6.413 2.732 1.00 15.00 H new ATOM 0 HA THR A 197 -2.600 -4.022 1.275 1.00 15.00 H new ATOM 0 HB THR A 197 -5.322 -4.112 2.475 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.100 -5.332 0.622 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.882 -2.963 0.364 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.508 -2.185 1.185 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.224 -3.239 -0.221 1.00 15.00 H new ATOM 435 N THR A 198 -2.070 -2.848 3.405 1.00 15.00 N ATOM 436 CA THR A 198 -1.640 -2.239 4.657 1.00 15.00 C ATOM 437 C THR A 198 -1.956 -0.736 4.701 1.00 15.00 C ATOM 438 O THR A 198 -1.733 -0.027 3.723 1.00 15.00 O ATOM 439 CB THR A 198 -0.125 -2.450 4.831 1.00 15.00 C ATOM 440 OG1 THR A 198 0.203 -3.823 4.573 1.00 15.00 O ATOM 441 CG2 THR A 198 0.331 -2.074 6.229 1.00 15.00 C ATOM 0 H THR A 198 -1.589 -2.494 2.578 1.00 15.00 H new ATOM 0 HA THR A 198 -2.187 -2.718 5.469 1.00 15.00 H new ATOM 0 HB THR A 198 0.390 -1.803 4.121 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.132 -3.992 4.835 1.00 15.00 H new ATOM 0 HG21 THR A 198 1.405 -2.235 6.317 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.105 -1.024 6.415 1.00 15.00 H new ATOM 0 HG23 THR A 198 -0.190 -2.692 6.960 1.00 15.00 H new ATOM 449 N TRP A 199 -2.483 -0.256 5.831 1.00 15.00 N ATOM 450 CA TRP A 199 -2.740 1.177 6.006 1.00 15.00 C ATOM 451 C TRP A 199 -1.561 1.863 6.684 1.00 15.00 C ATOM 452 O TRP A 199 -1.365 3.070 6.540 1.00 15.00 O ATOM 453 CB TRP A 199 -3.985 1.435 6.864 1.00 15.00 C ATOM 454 CG TRP A 199 -5.294 1.181 6.185 1.00 15.00 C ATOM 455 CD1 TRP A 199 -6.124 0.121 6.391 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.940 2.020 5.219 1.00 15.00 C ATOM 457 NE1 TRP A 199 -7.248 0.246 5.612 1.00 15.00 N ATOM 458 CE2 TRP A 199 -7.156 1.403 4.879 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.606 3.232 4.606 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -8.041 1.957 3.955 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.484 3.782 3.690 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.689 3.143 3.372 1.00 15.00 C ATOM 0 H TRP A 199 -2.738 -0.833 6.633 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.895 1.582 5.006 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.929 0.808 7.754 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.965 2.471 7.202 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.927 -0.698 7.068 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -8.025 -0.414 5.583 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.678 3.730 4.844 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.971 1.467 3.708 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.237 4.719 3.213 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.354 3.596 2.652 1.00 15.00 H new ATOM 473 N GLN A 200 -0.802 1.100 7.454 1.00 15.00 N ATOM 474 CA GLN A 200 0.266 1.662 8.265 1.00 15.00 C ATOM 475 C GLN A 200 1.582 1.698 7.501 1.00 15.00 C ATOM 476 O GLN A 200 1.946 0.742 6.817 1.00 15.00 O ATOM 477 CB GLN A 200 0.413 0.873 9.570 1.00 15.00 C ATOM 478 CG GLN A 200 0.480 -0.634 9.376 1.00 15.00 C ATOM 479 CD GLN A 200 0.460 -1.401 10.685 1.00 15.00 C ATOM 480 OE1 GLN A 200 1.007 -2.498 10.782 1.00 15.00 O ATOM 481 NE2 GLN A 200 -0.176 -0.835 11.698 1.00 15.00 N ATOM 0 H GLN A 200 -0.906 0.089 7.534 1.00 15.00 H new ATOM 0 HA GLN A 200 0.001 2.691 8.509 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.316 1.204 10.083 1.00 15.00 H new ATOM 0 HB3 GLN A 200 -0.428 1.108 10.222 1.00 15.00 H new ATOM 0 HG2 GLN A 200 -0.361 -0.954 8.761 1.00 15.00 H new ATOM 0 HG3 GLN A 200 1.388 -0.884 8.828 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -0.617 0.077 11.578 1.00 15.00 H new ATOM 0 HE22 GLN A 200 -0.225 -1.310 12.599 1.00 15.00 H new ATOM 490 N ASP A 201 2.289 2.813 7.639 1.00 15.00 N ATOM 491 CA ASP A 201 3.559 3.033 6.958 1.00 15.00 C ATOM 492 C ASP A 201 4.635 2.071 7.475 1.00 15.00 C ATOM 493 O ASP A 201 5.029 2.132 8.639 1.00 15.00 O ATOM 494 CB ASP A 201 4.002 4.488 7.159 1.00 15.00 C ATOM 495 CG ASP A 201 5.285 4.837 6.428 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.373 4.576 6.971 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 5.208 5.399 5.315 1.00 15.00 O ATOM 0 H ASP A 201 1.997 3.593 8.228 1.00 15.00 H new ATOM 0 HA ASP A 201 3.423 2.840 5.894 1.00 15.00 H new ATOM 0 HB2 ASP A 201 3.207 5.152 6.818 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.138 4.674 8.224 1.00 15.00 H new ATOM 502 N PRO A 202 5.106 1.155 6.609 1.00 15.00 N ATOM 503 CA PRO A 202 6.151 0.183 6.960 1.00 15.00 C ATOM 504 C PRO A 202 7.539 0.804 6.902 1.00 15.00 C ATOM 505 O PRO A 202 8.519 0.242 7.388 1.00 15.00 O ATOM 506 CB PRO A 202 6.005 -0.880 5.874 1.00 15.00 C ATOM 507 CG PRO A 202 5.519 -0.126 4.684 1.00 15.00 C ATOM 508 CD PRO A 202 4.651 0.987 5.214 1.00 15.00 C ATOM 0 HA PRO A 202 6.043 -0.200 7.975 1.00 15.00 H new ATOM 0 HB2 PRO A 202 6.955 -1.374 5.671 1.00 15.00 H new ATOM 0 HB3 PRO A 202 5.299 -1.656 6.169 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.354 0.273 4.109 1.00 15.00 H new ATOM 0 HG3 PRO A 202 4.953 -0.776 4.016 1.00 15.00 H new ATOM 0 HD2 PRO A 202 4.780 1.903 4.638 1.00 15.00 H new ATOM 0 HD3 PRO A 202 3.594 0.727 5.167 1.00 15.00 H new ATOM 516 N ARG A 203 7.596 1.961 6.278 1.00 15.00 N ATOM 517 CA ARG A 203 8.832 2.672 6.012 1.00 15.00 C ATOM 518 C ARG A 203 9.422 3.255 7.299 1.00 15.00 C ATOM 519 O ARG A 203 10.586 3.654 7.342 1.00 15.00 O ATOM 520 CB ARG A 203 8.527 3.755 4.978 1.00 15.00 C ATOM 521 CG ARG A 203 9.599 4.801 4.766 1.00 15.00 C ATOM 522 CD ARG A 203 9.044 5.928 3.920 1.00 15.00 C ATOM 523 NE ARG A 203 7.784 6.430 4.470 1.00 15.00 N ATOM 524 CZ ARG A 203 7.446 7.711 4.537 1.00 15.00 C ATOM 525 NH1 ARG A 203 8.292 8.656 4.148 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 6.254 8.039 5.014 1.00 15.00 N ATOM 0 H ARG A 203 6.767 2.446 5.933 1.00 15.00 H new ATOM 0 HA ARG A 203 9.588 1.992 5.618 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.329 3.269 4.022 1.00 15.00 H new ATOM 0 HB3 ARG A 203 7.609 4.262 5.274 1.00 15.00 H new ATOM 0 HG2 ARG A 203 9.940 5.187 5.726 1.00 15.00 H new ATOM 0 HG3 ARG A 203 10.465 4.356 4.275 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.770 6.739 3.868 1.00 15.00 H new ATOM 0 HD3 ARG A 203 8.885 5.577 2.900 1.00 15.00 H new ATOM 0 HE ARG A 203 7.118 5.745 4.828 1.00 15.00 H new ATOM 0 HH11 ARG A 203 9.213 8.401 3.793 1.00 15.00 H new ATOM 0 HH12 ARG A 203 8.021 9.638 4.204 1.00 15.00 H new ATOM 0 HH21 ARG A 203 5.611 7.311 5.324 1.00 15.00 H new ATOM 0 HH22 ARG A 203 5.980 9.020 5.072 1.00 15.00 H new ATOM 540 N LYS A 204 8.606 3.308 8.348 1.00 15.00 N ATOM 541 CA LYS A 204 9.067 3.777 9.649 1.00 15.00 C ATOM 542 C LYS A 204 9.988 2.746 10.305 1.00 15.00 C ATOM 543 O LYS A 204 10.737 3.066 11.233 1.00 15.00 O ATOM 544 CB LYS A 204 7.875 4.088 10.567 1.00 15.00 C ATOM 545 CG LYS A 204 8.280 4.624 11.935 1.00 15.00 C ATOM 546 CD LYS A 204 7.078 4.936 12.808 1.00 15.00 C ATOM 547 CE LYS A 204 7.520 5.407 14.186 1.00 15.00 C ATOM 548 NZ LYS A 204 6.373 5.786 15.050 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.624 3.032 8.322 1.00 15.00 H new ATOM 0 HA LYS A 204 9.634 4.695 9.494 1.00 15.00 H new ATOM 0 HB2 LYS A 204 7.231 4.818 10.077 1.00 15.00 H new ATOM 0 HB3 LYS A 204 7.285 3.181 10.702 1.00 15.00 H new ATOM 0 HG2 LYS A 204 8.912 3.892 12.438 1.00 15.00 H new ATOM 0 HG3 LYS A 204 8.878 5.526 11.807 1.00 15.00 H new ATOM 0 HD2 LYS A 204 6.468 5.705 12.334 1.00 15.00 H new ATOM 0 HD3 LYS A 204 6.453 4.048 12.905 1.00 15.00 H new ATOM 0 HE2 LYS A 204 8.091 4.616 14.672 1.00 15.00 H new ATOM 0 HE3 LYS A 204 8.188 6.262 14.078 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 6.725 6.100 15.977 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 5.842 6.559 14.602 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 5.748 4.965 15.177 1.00 15.00 H new ATOM 562 N ALA A 205 9.925 1.510 9.829 1.00 15.00 N ATOM 563 CA ALA A 205 10.741 0.440 10.378 1.00 15.00 C ATOM 564 C ALA A 205 12.053 0.321 9.612 1.00 15.00 C ATOM 565 O ALA A 205 12.955 1.153 9.846 1.00 15.00 O ATOM 566 CB ALA A 205 9.978 -0.876 10.344 1.00 15.00 C ATOM 567 OXT ALA A 205 12.184 -0.603 8.782 1.00 15.00 O ATOM 0 H ALA A 205 9.316 1.225 9.062 1.00 15.00 H new ATOM 0 HA ALA A 205 10.973 0.678 11.416 1.00 15.00 H new ATOM 0 HB1 ALA A 205 10.601 -1.669 10.758 1.00 15.00 H new ATOM 0 HB2 ALA A 205 9.067 -0.784 10.936 1.00 15.00 H new ATOM 0 HB3 ALA A 205 9.718 -1.120 9.314 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -2.620 -7.456 -11.061 1.00 15.00 N ATOM 575 CA SER B 201 -3.453 -6.425 -10.407 1.00 15.00 C ATOM 576 C SER B 201 -2.586 -5.334 -9.782 1.00 15.00 C ATOM 577 O SER B 201 -1.783 -5.604 -8.890 1.00 15.00 O ATOM 578 CB SER B 201 -4.325 -7.076 -9.333 1.00 15.00 C ATOM 579 OG SER B 201 -5.120 -8.116 -9.883 1.00 15.00 O ATOM 0 HA SER B 201 -4.087 -5.963 -11.163 1.00 15.00 H new ATOM 0 HB2 SER B 201 -3.693 -7.477 -8.541 1.00 15.00 H new ATOM 0 HB3 SER B 201 -4.969 -6.324 -8.877 1.00 15.00 H new ATOM 0 HG SER B 201 -4.624 -8.562 -10.601 1.00 15.00 H new ATOM 587 N THR B 202 -2.737 -4.103 -10.257 1.00 15.00 N ATOM 588 CA THR B 202 -2.020 -2.980 -9.672 1.00 15.00 C ATOM 589 C THR B 202 -2.917 -2.238 -8.682 1.00 15.00 C ATOM 590 O THR B 202 -2.440 -1.460 -7.856 1.00 15.00 O ATOM 591 CB THR B 202 -1.502 -1.996 -10.749 1.00 15.00 C ATOM 592 OG1 THR B 202 -0.548 -1.091 -10.176 1.00 15.00 O ATOM 593 CG2 THR B 202 -2.639 -1.196 -11.367 1.00 15.00 C ATOM 0 H THR B 202 -3.345 -3.860 -11.039 1.00 15.00 H new ATOM 0 HA THR B 202 -1.154 -3.386 -9.149 1.00 15.00 H new ATOM 0 HB THR B 202 -1.028 -2.588 -11.532 1.00 15.00 H new ATOM 0 HG1 THR B 202 -0.710 -1.012 -9.213 1.00 15.00 H new ATOM 0 HG21 THR B 202 -2.239 -0.516 -12.119 1.00 15.00 H new ATOM 0 HG22 THR B 202 -3.350 -1.876 -11.835 1.00 15.00 H new ATOM 0 HG23 THR B 202 -3.144 -0.622 -10.590 1.00 15.00 H new ATOM 601 N TYR B 203 -4.218 -2.492 -8.769 1.00 15.00 N ATOM 602 CA TYR B 203 -5.182 -1.872 -7.876 1.00 15.00 C ATOM 603 C TYR B 203 -6.021 -2.954 -7.204 1.00 15.00 C ATOM 604 O TYR B 203 -6.658 -3.760 -7.884 1.00 15.00 O ATOM 605 CB TYR B 203 -6.083 -0.905 -8.651 1.00 15.00 C ATOM 606 CG TYR B 203 -6.934 -0.008 -7.772 1.00 15.00 C ATOM 607 CD1 TYR B 203 -8.174 -0.427 -7.302 1.00 15.00 C ATOM 608 CD2 TYR B 203 -6.492 1.260 -7.413 1.00 15.00 C ATOM 609 CE1 TYR B 203 -8.949 0.394 -6.502 1.00 15.00 C ATOM 610 CE2 TYR B 203 -7.262 2.085 -6.614 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.487 1.648 -6.160 1.00 15.00 C ATOM 612 OH TYR B 203 -9.255 2.473 -5.368 1.00 15.00 O ATOM 0 H TYR B 203 -4.628 -3.127 -9.454 1.00 15.00 H new ATOM 0 HA TYR B 203 -4.649 -1.305 -7.113 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.461 -0.281 -9.293 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.738 -1.481 -9.305 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -8.538 -1.409 -7.566 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -5.531 1.607 -7.764 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -9.911 0.055 -6.147 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -6.904 3.068 -6.347 1.00 15.00 H new ATOM 0 HH TYR B 203 -9.478 2.010 -4.534 1.00 15.00 H new ATOM 622 N PRO B 204 -6.018 -2.990 -5.865 1.00 15.00 N ATOM 623 CA PRO B 204 -6.761 -3.981 -5.096 1.00 15.00 C ATOM 624 C PRO B 204 -8.215 -3.567 -4.853 1.00 15.00 C ATOM 625 O PRO B 204 -8.962 -3.306 -5.795 1.00 15.00 O ATOM 626 CB PRO B 204 -5.978 -4.036 -3.789 1.00 15.00 C ATOM 627 CG PRO B 204 -5.431 -2.660 -3.612 1.00 15.00 C ATOM 628 CD PRO B 204 -5.282 -2.062 -4.989 1.00 15.00 C ATOM 0 HA PRO B 204 -6.838 -4.940 -5.608 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -6.621 -4.316 -2.955 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -5.179 -4.776 -3.838 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.100 -2.055 -3.000 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.470 -2.691 -3.099 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.699 -1.056 -5.034 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.234 -1.986 -5.279 1.00 15.00 H new ATOM 636 N HIS B 205 -8.621 -3.524 -3.588 1.00 15.00 N ATOM 637 CA HIS B 205 -10.004 -3.221 -3.245 1.00 15.00 C ATOM 638 C HIS B 205 -10.070 -2.521 -1.889 1.00 15.00 C ATOM 639 O HIS B 205 -11.133 -2.455 -1.271 1.00 15.00 O ATOM 640 CB HIS B 205 -10.808 -4.527 -3.204 1.00 15.00 C ATOM 641 CG HIS B 205 -12.284 -4.347 -3.387 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.127 -3.928 -2.381 1.00 15.00 N ATOM 643 CD2 HIS B 205 -13.067 -4.539 -4.473 1.00 15.00 C ATOM 644 CE1 HIS B 205 -14.362 -3.874 -2.839 1.00 15.00 C ATOM 645 NE2 HIS B 205 -14.352 -4.238 -4.105 1.00 15.00 N ATOM 0 H HIS B 205 -8.014 -3.695 -2.787 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.427 -2.555 -3.997 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -10.436 -5.194 -3.982 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -10.629 -5.020 -2.249 1.00 15.00 H new ATOM 0 HD1 HIS B 205 -12.840 -3.696 -1.430 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.740 -4.868 -5.448 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -15.234 -3.581 -2.273 1.00 15.00 H new HETATM 654 N SEP B 206 -8.929 -1.948 -1.479 1.00 15.00 N HETATM 655 CA SEP B 206 -8.744 -1.363 -0.138 1.00 15.00 C HETATM 656 CB SEP B 206 -9.579 -0.079 0.042 1.00 15.00 C HETATM 657 OG SEP B 206 -10.431 0.168 -1.064 1.00 15.00 O HETATM 658 C SEP B 206 -9.029 -2.381 0.983 1.00 15.00 C HETATM 659 O SEP B 206 -9.910 -3.228 0.870 1.00 15.00 O HETATM 660 P SEP B 206 -10.369 1.510 -1.973 1.00 15.00 P HETATM 661 O1P SEP B 206 -9.401 1.310 -3.057 1.00 15.00 O HETATM 662 O2P SEP B 206 -9.964 2.632 -1.121 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.708 1.757 -2.520 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.179 -0.162 0.948 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.910 0.771 0.179 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.693 -1.086 -0.058 1.00 15.00 H new ATOM 668 N PRO B 207 -8.275 -2.309 2.095 1.00 15.00 N ATOM 669 CA PRO B 207 -8.384 -3.291 3.180 1.00 15.00 C ATOM 670 C PRO B 207 -9.751 -3.261 3.859 1.00 15.00 C ATOM 671 O PRO B 207 -10.587 -4.134 3.633 1.00 15.00 O ATOM 672 CB PRO B 207 -7.284 -2.872 4.170 1.00 15.00 C ATOM 673 CG PRO B 207 -6.405 -1.930 3.417 1.00 15.00 C ATOM 674 CD PRO B 207 -7.279 -1.273 2.389 1.00 15.00 C ATOM 0 HA PRO B 207 -8.272 -4.310 2.810 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.711 -2.391 5.050 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -6.722 -3.737 4.521 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.966 -1.189 4.085 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.580 -2.462 2.944 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.743 -0.365 2.774 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.715 -0.991 1.500 1.00 15.00 H new ATOM 682 N THR B 208 -9.979 -2.247 4.678 1.00 15.00 N ATOM 683 CA THR B 208 -11.248 -2.092 5.364 1.00 15.00 C ATOM 684 C THR B 208 -11.552 -0.611 5.618 1.00 15.00 C ATOM 685 O THR B 208 -11.232 -0.067 6.681 1.00 15.00 O ATOM 686 CB THR B 208 -11.285 -2.916 6.679 1.00 15.00 C ATOM 687 OG1 THR B 208 -12.472 -2.625 7.426 1.00 15.00 O ATOM 688 CG2 THR B 208 -10.052 -2.664 7.542 1.00 15.00 C ATOM 0 H THR B 208 -9.297 -1.517 4.883 1.00 15.00 H new ATOM 0 HA THR B 208 -12.031 -2.486 4.716 1.00 15.00 H new ATOM 0 HB THR B 208 -11.289 -3.969 6.398 1.00 15.00 H new ATOM 0 HG1 THR B 208 -12.478 -3.155 8.250 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.117 -3.260 8.453 1.00 15.00 H new ATOM 0 HG22 THR B 208 -9.156 -2.945 6.988 1.00 15.00 H new ATOM 0 HG23 THR B 208 -10.000 -1.607 7.803 1.00 15.00 H new ATOM 696 N SER B 209 -12.127 0.041 4.611 1.00 15.00 N ATOM 697 CA SER B 209 -12.507 1.448 4.688 1.00 15.00 C ATOM 698 C SER B 209 -13.077 1.882 3.341 1.00 15.00 C ATOM 699 O SER B 209 -12.345 2.522 2.558 1.00 15.00 O ATOM 700 CB SER B 209 -11.304 2.332 5.061 1.00 15.00 C ATOM 701 OG SER B 209 -11.698 3.666 5.354 1.00 15.00 O ATOM 702 OXT SER B 209 -14.244 1.547 3.054 1.00 15.00 O ATOM 0 H SER B 209 -12.343 -0.394 3.714 1.00 15.00 H new ATOM 0 HA SER B 209 -13.259 1.566 5.468 1.00 15.00 H new ATOM 0 HB2 SER B 209 -10.794 1.906 5.925 1.00 15.00 H new ATOM 0 HB3 SER B 209 -10.588 2.337 4.239 1.00 15.00 H new ATOM 0 HG SER B 209 -10.908 4.197 5.588 1.00 15.00 H new TER 708 SER B 209