USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 337 hydrogens (10 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 202 TPO H2 : B 202 TPO N : B 201 SER C :(H bumps) USER MOD NoAdj-H: B 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD NoAdj-H: B 206 SEP H : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: A 200 GLN : amide:sc= -0.1 K(o=1.1,f=-8.9!) USER MOD Set 1.2: A 204 LYS NZ :NH3+ -168:sc= 1.16 (180deg=-0.383) USER MOD Set 2.1: A 191 ASN : amide:sc= -2.94! K(o=-2.9!,f=0.06) USER MOD Set 2.2: A 198 THR OG1 : rot -170:sc= 0 USER MOD Set 3.1: A 182 THR OG1 : rot 102:sc= -1.18! USER MOD Set 3.2: A 184 SER OG : rot 78:sc= 0.285 USER MOD Set 3.3: A 186 GLN : amide:sc= 1.54 K(o=0.64,f=-1.8) USER MOD Single : A 179 MET CE :methyl -161:sc= -0.306 (180deg=-0.474) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 SER OG : rot 180:sc= 0.0446 USER MOD Single : A 188 TYR OH : rot -129:sc= 0.926 USER MOD Single : A 192 HIS : no HD1:sc= -3.1! C(o=-3.1!,f=-6.7!) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 196 THR OG1 : rot 154:sc= 1.11 USER MOD Single : A 197 THR OG1 : rot 25:sc= 0.0648 USER MOD Single : B 201 SER OG : rot 31:sc= 0.0114 USER MOD Single : B 203 TYR OH : rot -156:sc= 1.01 USER MOD Single : B 205 HIS : no HD1:sc= -0.0679 X(o=-0.068,f=-0.064) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0.363 USER MOD Single : B 209 SER OG : rot -161:sc= 0.885 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 15.059 0.059 -6.004 1.00 15.00 N ATOM 2 CA ASP A 170 13.964 -0.864 -5.627 1.00 15.00 C ATOM 3 C ASP A 170 13.777 -0.928 -4.114 1.00 15.00 C ATOM 4 O ASP A 170 12.813 -1.516 -3.627 1.00 15.00 O ATOM 5 CB ASP A 170 14.242 -2.256 -6.188 1.00 15.00 C ATOM 6 CG ASP A 170 14.396 -2.233 -7.693 1.00 15.00 C ATOM 7 OD1 ASP A 170 15.362 -1.608 -8.184 1.00 15.00 O ATOM 8 OD2 ASP A 170 13.555 -2.834 -8.391 1.00 15.00 O1- ATOM 0 HA ASP A 170 13.038 -0.481 -6.055 1.00 15.00 H new ATOM 0 HB2 ASP A 170 15.149 -2.656 -5.736 1.00 15.00 H new ATOM 0 HB3 ASP A 170 13.427 -2.927 -5.916 1.00 15.00 H new ATOM 13 N VAL A 171 14.709 -0.346 -3.363 1.00 15.00 N ATOM 14 CA VAL A 171 14.577 -0.276 -1.911 1.00 15.00 C ATOM 15 C VAL A 171 13.599 0.823 -1.477 1.00 15.00 C ATOM 16 O VAL A 171 12.709 0.552 -0.675 1.00 15.00 O ATOM 17 CB VAL A 171 15.942 -0.072 -1.210 1.00 15.00 C ATOM 18 CG1 VAL A 171 15.760 0.225 0.270 1.00 15.00 C ATOM 19 CG2 VAL A 171 16.808 -1.303 -1.390 1.00 15.00 C ATOM 0 H VAL A 171 15.558 0.081 -3.733 1.00 15.00 H new ATOM 0 HA VAL A 171 14.174 -1.240 -1.599 1.00 15.00 H new ATOM 0 HB VAL A 171 16.434 0.785 -1.670 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.736 0.364 0.736 1.00 15.00 H new ATOM 0 HG12 VAL A 171 15.169 1.133 0.389 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.245 -0.608 0.748 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.766 -1.150 -0.893 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.307 -2.167 -0.954 1.00 15.00 H new ATOM 0 HG23 VAL A 171 16.974 -1.479 -2.453 1.00 15.00 H new ATOM 29 N PRO A 172 13.733 2.076 -1.985 1.00 15.00 N ATOM 30 CA PRO A 172 12.831 3.184 -1.615 1.00 15.00 C ATOM 31 C PRO A 172 11.350 2.861 -1.834 1.00 15.00 C ATOM 32 O PRO A 172 10.475 3.478 -1.228 1.00 15.00 O ATOM 33 CB PRO A 172 13.264 4.341 -2.528 1.00 15.00 C ATOM 34 CG PRO A 172 14.134 3.722 -3.571 1.00 15.00 C ATOM 35 CD PRO A 172 14.777 2.536 -2.917 1.00 15.00 C ATOM 0 HA PRO A 172 12.911 3.408 -0.551 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.400 4.831 -2.978 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.805 5.102 -1.967 1.00 15.00 H new ATOM 0 HG2 PRO A 172 13.548 3.420 -4.439 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.885 4.429 -3.923 1.00 15.00 H new ATOM 0 HD2 PRO A 172 15.040 1.766 -3.643 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.694 2.809 -2.395 1.00 15.00 H new ATOM 43 N LEU A 173 11.081 1.909 -2.715 1.00 15.00 N ATOM 44 CA LEU A 173 9.724 1.447 -2.955 1.00 15.00 C ATOM 45 C LEU A 173 9.760 -0.040 -3.294 1.00 15.00 C ATOM 46 O LEU A 173 10.173 -0.422 -4.391 1.00 15.00 O ATOM 47 CB LEU A 173 9.061 2.269 -4.082 1.00 15.00 C ATOM 48 CG LEU A 173 7.540 2.089 -4.271 1.00 15.00 C ATOM 49 CD1 LEU A 173 7.216 0.797 -5.007 1.00 15.00 C ATOM 50 CD2 LEU A 173 6.817 2.129 -2.929 1.00 15.00 C ATOM 0 H LEU A 173 11.790 1.440 -3.278 1.00 15.00 H new ATOM 0 HA LEU A 173 9.122 1.589 -2.058 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.257 3.324 -3.894 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.553 2.016 -5.021 1.00 15.00 H new ATOM 0 HG LEU A 173 7.188 2.920 -4.882 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.136 0.705 -5.122 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.685 0.811 -5.991 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.594 -0.051 -4.437 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.746 2.000 -3.088 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.188 1.326 -2.292 1.00 15.00 H new ATOM 0 HD23 LEU A 173 6.999 3.089 -2.446 1.00 15.00 H new ATOM 62 N PRO A 174 9.395 -0.894 -2.324 1.00 15.00 N ATOM 63 CA PRO A 174 9.349 -2.351 -2.513 1.00 15.00 C ATOM 64 C PRO A 174 8.389 -2.761 -3.633 1.00 15.00 C ATOM 65 O PRO A 174 7.287 -2.223 -3.751 1.00 15.00 O ATOM 66 CB PRO A 174 8.863 -2.869 -1.153 1.00 15.00 C ATOM 67 CG PRO A 174 9.193 -1.784 -0.191 1.00 15.00 C ATOM 68 CD PRO A 174 9.019 -0.508 -0.954 1.00 15.00 C ATOM 0 HA PRO A 174 10.314 -2.759 -2.813 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.792 -3.072 -1.167 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.361 -3.801 -0.884 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.535 -1.815 0.677 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.213 -1.884 0.179 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.993 -0.143 -0.904 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.659 0.285 -0.567 1.00 15.00 H new ATOM 76 N ALA A 175 8.788 -3.759 -4.413 1.00 15.00 N ATOM 77 CA ALA A 175 8.071 -4.110 -5.636 1.00 15.00 C ATOM 78 C ALA A 175 6.973 -5.142 -5.386 1.00 15.00 C ATOM 79 O ALA A 175 6.210 -5.479 -6.293 1.00 15.00 O ATOM 80 CB ALA A 175 9.049 -4.625 -6.681 1.00 15.00 C ATOM 0 H ALA A 175 9.604 -4.340 -4.221 1.00 15.00 H new ATOM 0 HA ALA A 175 7.586 -3.206 -6.003 1.00 15.00 H new ATOM 0 HB1 ALA A 175 8.507 -4.885 -7.590 1.00 15.00 H new ATOM 0 HB2 ALA A 175 9.783 -3.851 -6.905 1.00 15.00 H new ATOM 0 HB3 ALA A 175 9.559 -5.509 -6.298 1.00 15.00 H new ATOM 86 N GLY A 176 6.889 -5.642 -4.162 1.00 15.00 N ATOM 87 CA GLY A 176 5.801 -6.534 -3.805 1.00 15.00 C ATOM 88 C GLY A 176 4.637 -5.769 -3.211 1.00 15.00 C ATOM 89 O GLY A 176 3.654 -6.360 -2.766 1.00 15.00 O ATOM 0 H GLY A 176 7.551 -5.448 -3.411 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.469 -7.078 -4.689 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.155 -7.275 -3.089 1.00 15.00 H new ATOM 93 N TRP A 177 4.755 -4.449 -3.214 1.00 15.00 N ATOM 94 CA TRP A 177 3.774 -3.587 -2.576 1.00 15.00 C ATOM 95 C TRP A 177 2.979 -2.813 -3.630 1.00 15.00 C ATOM 96 O TRP A 177 3.550 -2.214 -4.542 1.00 15.00 O ATOM 97 CB TRP A 177 4.475 -2.636 -1.591 1.00 15.00 C ATOM 98 CG TRP A 177 5.193 -3.355 -0.471 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.135 -4.333 -0.603 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.037 -3.151 0.941 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.569 -4.751 0.628 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.910 -4.045 1.592 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.248 -2.304 1.718 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.009 -4.115 2.977 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.346 -2.374 3.094 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.221 -3.274 3.711 1.00 15.00 C ATOM 0 H TRP A 177 5.527 -3.950 -3.655 1.00 15.00 H new ATOM 0 HA TRP A 177 3.069 -4.199 -2.014 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.191 -2.022 -2.137 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.736 -1.958 -1.163 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.489 -4.723 -1.546 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.270 -5.472 0.796 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.571 -1.604 1.251 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.684 -4.809 3.455 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.737 -1.723 3.704 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.275 -3.305 4.789 1.00 15.00 H new ATOM 117 N GLU A 178 1.661 -2.829 -3.482 1.00 15.00 N ATOM 118 CA GLU A 178 0.746 -2.202 -4.429 1.00 15.00 C ATOM 119 C GLU A 178 0.492 -0.756 -4.024 1.00 15.00 C ATOM 120 O GLU A 178 0.226 -0.474 -2.855 1.00 15.00 O ATOM 121 CB GLU A 178 -0.581 -2.984 -4.461 1.00 15.00 C ATOM 122 CG GLU A 178 -1.637 -2.376 -5.375 1.00 15.00 C ATOM 123 CD GLU A 178 -2.864 -3.255 -5.506 1.00 15.00 C ATOM 124 OE1 GLU A 178 -2.876 -4.131 -6.402 1.00 15.00 O ATOM 125 OE2 GLU A 178 -3.806 -3.090 -4.713 1.00 15.00 O1- ATOM 0 H GLU A 178 1.193 -3.280 -2.696 1.00 15.00 H new ATOM 0 HA GLU A 178 1.192 -2.215 -5.424 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.381 -4.006 -4.784 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.981 -3.042 -3.449 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.932 -1.401 -4.987 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -1.206 -2.209 -6.362 1.00 15.00 H new ATOM 132 N MET A 179 0.548 0.152 -4.994 1.00 15.00 N ATOM 133 CA MET A 179 0.356 1.569 -4.715 1.00 15.00 C ATOM 134 C MET A 179 -1.109 1.946 -4.826 1.00 15.00 C ATOM 135 O MET A 179 -1.638 2.110 -5.927 1.00 15.00 O ATOM 136 CB MET A 179 1.143 2.454 -5.686 1.00 15.00 C ATOM 137 CG MET A 179 2.634 2.197 -5.725 1.00 15.00 C ATOM 138 SD MET A 179 3.447 2.447 -4.138 1.00 15.00 S ATOM 139 CE MET A 179 3.451 4.234 -4.041 1.00 15.00 C ATOM 0 H MET A 179 0.724 -0.068 -5.974 1.00 15.00 H new ATOM 0 HA MET A 179 0.718 1.734 -3.700 1.00 15.00 H new ATOM 0 HB2 MET A 179 0.740 2.314 -6.689 1.00 15.00 H new ATOM 0 HB3 MET A 179 0.977 3.497 -5.418 1.00 15.00 H new ATOM 0 HG2 MET A 179 2.810 1.174 -6.057 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.089 2.855 -6.465 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.195 4.557 -3.313 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.694 4.651 -5.018 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.466 4.584 -3.732 1.00 15.00 H new ATOM 149 N ALA A 180 -1.767 2.059 -3.690 1.00 15.00 N ATOM 150 CA ALA A 180 -3.123 2.563 -3.661 1.00 15.00 C ATOM 151 C ALA A 180 -3.117 3.990 -3.147 1.00 15.00 C ATOM 152 O ALA A 180 -3.185 4.237 -1.943 1.00 15.00 O ATOM 153 CB ALA A 180 -4.002 1.678 -2.806 1.00 15.00 C ATOM 0 H ALA A 180 -1.385 1.809 -2.778 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.534 2.555 -4.671 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -5.018 2.074 -2.797 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -4.010 0.668 -3.216 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.613 1.653 -1.788 1.00 15.00 H new ATOM 159 N LYS A 181 -2.993 4.923 -4.072 1.00 15.00 N ATOM 160 CA LYS A 181 -2.882 6.326 -3.731 1.00 15.00 C ATOM 161 C LYS A 181 -4.127 7.077 -4.191 1.00 15.00 C ATOM 162 O LYS A 181 -4.346 7.254 -5.391 1.00 15.00 O ATOM 163 CB LYS A 181 -1.624 6.930 -4.371 1.00 15.00 C ATOM 164 CG LYS A 181 -0.325 6.240 -3.958 1.00 15.00 C ATOM 165 CD LYS A 181 0.894 6.972 -4.499 1.00 15.00 C ATOM 166 CE LYS A 181 1.054 6.765 -5.996 1.00 15.00 C ATOM 167 NZ LYS A 181 2.257 7.458 -6.525 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.967 4.731 -5.073 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.798 6.420 -2.648 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.721 6.880 -5.456 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.564 7.985 -4.104 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.268 6.191 -2.871 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.326 5.213 -4.324 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.803 8.037 -4.286 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.788 6.619 -3.985 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.126 5.699 -6.209 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.167 7.134 -6.511 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 2.331 7.293 -7.549 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 2.177 8.479 -6.344 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 3.107 7.088 -6.053 1.00 15.00 H new ATOM 181 N THR A 182 -4.960 7.481 -3.243 1.00 15.00 N ATOM 182 CA THR A 182 -6.169 8.218 -3.563 1.00 15.00 C ATOM 183 C THR A 182 -5.963 9.707 -3.322 1.00 15.00 C ATOM 184 O THR A 182 -5.371 10.103 -2.307 1.00 15.00 O ATOM 185 CB THR A 182 -7.372 7.738 -2.728 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.127 7.962 -1.340 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.643 6.263 -2.956 1.00 15.00 C ATOM 0 H THR A 182 -4.819 7.310 -2.247 1.00 15.00 H new ATOM 0 HA THR A 182 -6.384 8.036 -4.616 1.00 15.00 H new ATOM 0 HB THR A 182 -8.246 8.307 -3.045 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.615 8.760 -1.046 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.497 5.953 -2.354 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.861 6.092 -4.010 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.766 5.683 -2.668 1.00 15.00 H new ATOM 195 N SER A 183 -6.472 10.524 -4.238 1.00 15.00 N ATOM 196 CA SER A 183 -6.305 11.968 -4.171 1.00 15.00 C ATOM 197 C SER A 183 -7.055 12.570 -2.984 1.00 15.00 C ATOM 198 O SER A 183 -6.822 13.720 -2.607 1.00 15.00 O ATOM 199 CB SER A 183 -6.771 12.601 -5.482 1.00 15.00 C ATOM 200 OG SER A 183 -7.981 12.009 -5.929 1.00 15.00 O ATOM 0 H SER A 183 -7.009 10.204 -5.044 1.00 15.00 H new ATOM 0 HA SER A 183 -5.246 12.182 -4.024 1.00 15.00 H new ATOM 0 HB2 SER A 183 -6.916 13.672 -5.342 1.00 15.00 H new ATOM 0 HB3 SER A 183 -6.000 12.480 -6.243 1.00 15.00 H new ATOM 0 HG SER A 183 -8.261 12.431 -6.768 1.00 15.00 H new ATOM 206 N SER A 184 -7.959 11.795 -2.400 1.00 15.00 N ATOM 207 CA SER A 184 -8.692 12.233 -1.224 1.00 15.00 C ATOM 208 C SER A 184 -7.791 12.213 0.011 1.00 15.00 C ATOM 209 O SER A 184 -8.115 12.804 1.043 1.00 15.00 O ATOM 210 CB SER A 184 -9.927 11.355 -1.018 1.00 15.00 C ATOM 211 OG SER A 184 -9.604 9.984 -1.175 1.00 15.00 O ATOM 0 H SER A 184 -8.201 10.859 -2.724 1.00 15.00 H new ATOM 0 HA SER A 184 -9.023 13.260 -1.378 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.337 11.525 -0.022 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.701 11.635 -1.733 1.00 15.00 H new ATOM 0 HG SER A 184 -9.158 9.658 -0.366 1.00 15.00 H new ATOM 217 N GLY A 185 -6.657 11.529 -0.105 1.00 15.00 N ATOM 218 CA GLY A 185 -5.677 11.543 0.960 1.00 15.00 C ATOM 219 C GLY A 185 -5.448 10.190 1.615 1.00 15.00 C ATOM 220 O GLY A 185 -5.074 10.131 2.787 1.00 15.00 O ATOM 0 H GLY A 185 -6.402 10.967 -0.917 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.730 11.906 0.562 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.996 12.254 1.722 1.00 15.00 H new ATOM 224 N GLN A 186 -5.653 9.100 0.881 1.00 15.00 N ATOM 225 CA GLN A 186 -5.357 7.776 1.426 1.00 15.00 C ATOM 226 C GLN A 186 -4.210 7.148 0.656 1.00 15.00 C ATOM 227 O GLN A 186 -4.186 7.177 -0.573 1.00 15.00 O ATOM 228 CB GLN A 186 -6.567 6.825 1.389 1.00 15.00 C ATOM 229 CG GLN A 186 -7.784 7.305 2.171 1.00 15.00 C ATOM 230 CD GLN A 186 -8.719 8.161 1.344 1.00 15.00 C ATOM 231 OE1 GLN A 186 -8.613 9.385 1.327 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.628 7.518 0.630 1.00 15.00 N ATOM 0 H GLN A 186 -6.015 9.103 -0.073 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.088 7.922 2.472 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.858 6.671 0.350 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.261 5.855 1.781 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.330 6.441 2.549 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.450 7.875 3.038 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.683 6.500 0.672 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.274 8.040 0.037 1.00 15.00 H new ATOM 241 N ARG A 187 -3.259 6.590 1.380 1.00 15.00 N ATOM 242 CA ARG A 187 -2.159 5.877 0.761 1.00 15.00 C ATOM 243 C ARG A 187 -1.889 4.578 1.512 1.00 15.00 C ATOM 244 O ARG A 187 -1.224 4.572 2.546 1.00 15.00 O ATOM 245 CB ARG A 187 -0.896 6.749 0.699 1.00 15.00 C ATOM 246 CG ARG A 187 -0.482 7.347 2.036 1.00 15.00 C ATOM 247 CD ARG A 187 0.807 8.143 1.920 1.00 15.00 C ATOM 248 NE ARG A 187 1.949 7.308 1.538 1.00 15.00 N ATOM 249 CZ ARG A 187 2.822 7.633 0.581 1.00 15.00 C ATOM 250 NH1 ARG A 187 2.636 8.730 -0.149 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 3.876 6.857 0.348 1.00 15.00 N ATOM 0 H ARG A 187 -3.226 6.617 2.399 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.439 5.635 -0.264 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.073 6.149 0.312 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.062 7.558 -0.012 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.277 7.994 2.407 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.353 6.549 2.767 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.676 8.934 1.182 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.018 8.628 2.873 1.00 15.00 H new ATOM 0 HE ARG A 187 2.085 6.426 2.032 1.00 15.00 H new ATOM 0 HH11 ARG A 187 1.825 9.325 0.022 1.00 15.00 H new ATOM 0 HH12 ARG A 187 3.304 8.976 -0.879 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.019 6.012 0.901 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.542 7.107 -0.383 1.00 15.00 H new ATOM 265 N TYR A 188 -2.457 3.487 1.028 1.00 15.00 N ATOM 266 CA TYR A 188 -2.238 2.196 1.650 1.00 15.00 C ATOM 267 C TYR A 188 -1.537 1.273 0.668 1.00 15.00 C ATOM 268 O TYR A 188 -1.766 1.349 -0.540 1.00 15.00 O ATOM 269 CB TYR A 188 -3.562 1.586 2.151 1.00 15.00 C ATOM 270 CG TYR A 188 -4.543 1.172 1.067 1.00 15.00 C ATOM 271 CD1 TYR A 188 -4.434 -0.069 0.449 1.00 15.00 C ATOM 272 CD2 TYR A 188 -5.588 2.004 0.680 1.00 15.00 C ATOM 273 CE1 TYR A 188 -5.330 -0.462 -0.523 1.00 15.00 C ATOM 274 CE2 TYR A 188 -6.483 1.616 -0.293 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.350 0.382 -0.896 1.00 15.00 C ATOM 276 OH TYR A 188 -7.247 -0.022 -1.859 1.00 15.00 O ATOM 0 H TYR A 188 -3.069 3.470 0.212 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.599 2.327 2.524 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.332 0.713 2.761 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.052 2.310 2.803 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -3.634 -0.736 0.735 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -5.700 2.970 1.150 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -5.231 -1.431 -0.990 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -7.287 2.276 -0.583 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.321 0.670 -2.549 1.00 15.00 H new ATOM 286 N PHE A 189 -0.688 0.405 1.182 1.00 15.00 N ATOM 287 CA PHE A 189 0.072 -0.488 0.333 1.00 15.00 C ATOM 288 C PHE A 189 -0.306 -1.937 0.593 1.00 15.00 C ATOM 289 O PHE A 189 -0.386 -2.383 1.740 1.00 15.00 O ATOM 290 CB PHE A 189 1.574 -0.310 0.554 1.00 15.00 C ATOM 291 CG PHE A 189 2.095 1.069 0.254 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.652 1.766 -0.857 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.037 1.661 1.079 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.137 3.029 -1.137 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.526 2.923 0.799 1.00 15.00 C ATOM 296 CZ PHE A 189 3.076 3.607 -0.309 1.00 15.00 C ATOM 0 H PHE A 189 -0.508 0.300 2.180 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.167 -0.236 -0.700 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.806 -0.554 1.591 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.107 -1.028 -0.069 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.919 1.318 -1.512 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.393 1.131 1.950 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.780 3.564 -2.005 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.261 3.373 1.449 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.458 4.593 -0.528 1.00 15.00 H new ATOM 306 N LEU A 190 -0.524 -2.666 -0.482 1.00 15.00 N ATOM 307 CA LEU A 190 -0.769 -4.095 -0.408 1.00 15.00 C ATOM 308 C LEU A 190 0.534 -4.872 -0.494 1.00 15.00 C ATOM 309 O LEU A 190 1.340 -4.613 -1.369 1.00 15.00 O ATOM 310 CB LEU A 190 -1.649 -4.550 -1.567 1.00 15.00 C ATOM 311 CG LEU A 190 -3.153 -4.531 -1.336 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.807 -5.487 -2.318 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.492 -4.919 0.098 1.00 15.00 C ATOM 0 H LEU A 190 -0.537 -2.288 -1.429 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.262 -4.287 0.545 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.430 -3.919 -2.428 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.359 -5.566 -1.835 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.530 -3.521 -1.497 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.886 -5.484 -2.165 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.585 -5.170 -3.337 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.420 -6.494 -2.158 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.573 -4.897 0.235 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.121 -5.924 0.301 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.025 -4.214 0.786 1.00 15.00 H new ATOM 325 N ASN A 191 0.737 -5.852 0.365 1.00 15.00 N ATOM 326 CA ASN A 191 1.837 -6.768 0.149 1.00 15.00 C ATOM 327 C ASN A 191 1.301 -7.907 -0.693 1.00 15.00 C ATOM 328 O ASN A 191 0.672 -8.815 -0.170 1.00 15.00 O ATOM 329 CB ASN A 191 2.420 -7.339 1.456 1.00 15.00 C ATOM 330 CG ASN A 191 2.972 -6.299 2.424 1.00 15.00 C ATOM 331 OD1 ASN A 191 3.927 -6.573 3.146 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.373 -5.120 2.469 1.00 15.00 N ATOM 0 H ASN A 191 0.173 -6.031 1.195 1.00 15.00 H new ATOM 0 HA ASN A 191 2.648 -6.227 -0.338 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.643 -7.910 1.964 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.217 -8.039 1.205 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.702 -4.405 3.118 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.582 -4.926 1.855 1.00 15.00 H new ATOM 339 N HIS A 192 1.497 -7.835 -2.006 1.00 15.00 N ATOM 340 CA HIS A 192 0.927 -8.831 -2.919 1.00 15.00 C ATOM 341 C HIS A 192 1.636 -10.167 -2.790 1.00 15.00 C ATOM 342 O HIS A 192 1.260 -11.148 -3.423 1.00 15.00 O ATOM 343 CB HIS A 192 0.974 -8.351 -4.367 1.00 15.00 C ATOM 344 CG HIS A 192 -0.292 -7.687 -4.812 1.00 15.00 C ATOM 345 ND1 HIS A 192 -1.395 -8.389 -5.241 1.00 15.00 N ATOM 346 CD2 HIS A 192 -0.633 -6.381 -4.884 1.00 15.00 C ATOM 347 CE1 HIS A 192 -2.358 -7.548 -5.557 1.00 15.00 C ATOM 348 NE2 HIS A 192 -1.923 -6.321 -5.350 1.00 15.00 N ATOM 0 H HIS A 192 2.042 -7.104 -2.463 1.00 15.00 H new ATOM 0 HA HIS A 192 -0.117 -8.965 -2.635 1.00 15.00 H new ATOM 0 HB2 HIS A 192 1.803 -7.653 -4.484 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.178 -9.201 -5.018 1.00 15.00 H new ATOM 0 HD2 HIS A 192 -0.007 -5.541 -4.623 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -3.337 -7.818 -5.923 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -2.457 -5.467 -5.510 1.00 15.00 H new ATOM 357 N ILE A 193 2.656 -10.193 -1.955 1.00 15.00 N ATOM 358 CA ILE A 193 3.369 -11.416 -1.652 1.00 15.00 C ATOM 359 C ILE A 193 2.724 -12.118 -0.458 1.00 15.00 C ATOM 360 O ILE A 193 2.617 -13.340 -0.423 1.00 15.00 O ATOM 361 CB ILE A 193 4.850 -11.116 -1.337 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.942 -10.032 -0.251 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.583 -10.683 -2.600 1.00 15.00 C ATOM 364 CD1 ILE A 193 6.347 -9.674 0.171 1.00 15.00 C ATOM 0 H ILE A 193 3.012 -9.370 -1.470 1.00 15.00 H new ATOM 0 HA ILE A 193 3.319 -12.067 -2.524 1.00 15.00 H new ATOM 0 HB ILE A 193 5.327 -12.023 -0.964 1.00 15.00 H new ATOM 0 HG12 ILE A 193 4.446 -9.132 -0.614 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.389 -10.369 0.626 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.626 -10.475 -2.362 1.00 15.00 H new ATOM 0 HG22 ILE A 193 5.532 -11.480 -3.342 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.116 -9.784 -3.001 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.310 -8.902 0.940 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.844 -10.559 0.569 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.902 -9.302 -0.690 1.00 15.00 H new ATOM 376 N ASP A 194 2.297 -11.325 0.519 1.00 15.00 N ATOM 377 CA ASP A 194 1.720 -11.858 1.748 1.00 15.00 C ATOM 378 C ASP A 194 0.188 -11.794 1.726 1.00 15.00 C ATOM 379 O ASP A 194 -0.474 -12.419 2.553 1.00 15.00 O ATOM 380 CB ASP A 194 2.286 -11.106 2.967 1.00 15.00 C ATOM 381 CG ASP A 194 2.295 -11.962 4.218 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.779 -13.107 4.153 1.00 15.00 O ATOM 383 OD2 ASP A 194 1.856 -11.479 5.281 1.00 15.00 O1- ATOM 0 H ASP A 194 2.340 -10.307 0.483 1.00 15.00 H new ATOM 0 HA ASP A 194 1.997 -12.909 1.825 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.301 -10.776 2.748 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.691 -10.210 3.147 1.00 15.00 H new ATOM 388 N GLN A 195 -0.360 -11.010 0.782 1.00 15.00 N ATOM 389 CA GLN A 195 -1.794 -10.670 0.745 1.00 15.00 C ATOM 390 C GLN A 195 -2.139 -9.899 2.016 1.00 15.00 C ATOM 391 O GLN A 195 -3.291 -9.807 2.444 1.00 15.00 O ATOM 392 CB GLN A 195 -2.664 -11.927 0.598 1.00 15.00 C ATOM 393 CG GLN A 195 -4.113 -11.618 0.245 1.00 15.00 C ATOM 394 CD GLN A 195 -4.946 -12.862 0.014 1.00 15.00 C ATOM 395 OE1 GLN A 195 -5.052 -13.354 -1.110 1.00 15.00 O ATOM 396 NE2 GLN A 195 -5.541 -13.382 1.076 1.00 15.00 N ATOM 0 H GLN A 195 0.178 -10.594 0.022 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.000 -10.048 -0.126 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.238 -12.567 -0.174 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.637 -12.491 1.531 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.560 -11.033 1.049 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.138 -10.999 -0.652 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -5.428 -12.943 1.990 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -6.113 -14.221 0.980 1.00 15.00 H new ATOM 405 N THR A 196 -1.107 -9.293 2.570 1.00 15.00 N ATOM 406 CA THR A 196 -1.189 -8.564 3.813 1.00 15.00 C ATOM 407 C THR A 196 -1.367 -7.071 3.548 1.00 15.00 C ATOM 408 O THR A 196 -0.779 -6.516 2.617 1.00 15.00 O ATOM 409 CB THR A 196 0.074 -8.854 4.653 1.00 15.00 C ATOM 410 OG1 THR A 196 -0.176 -9.954 5.530 1.00 15.00 O ATOM 411 CG2 THR A 196 0.551 -7.663 5.459 1.00 15.00 C ATOM 0 H THR A 196 -0.173 -9.296 2.159 1.00 15.00 H new ATOM 0 HA THR A 196 -2.062 -8.892 4.378 1.00 15.00 H new ATOM 0 HB THR A 196 0.869 -9.093 3.947 1.00 15.00 H new ATOM 0 HG1 THR A 196 0.670 -10.400 5.745 1.00 15.00 H new ATOM 0 HG21 THR A 196 1.441 -7.939 6.024 1.00 15.00 H new ATOM 0 HG22 THR A 196 0.790 -6.840 4.785 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.234 -7.352 6.148 1.00 15.00 H new ATOM 419 N THR A 197 -2.206 -6.437 4.350 1.00 15.00 N ATOM 420 CA THR A 197 -2.565 -5.047 4.145 1.00 15.00 C ATOM 421 C THR A 197 -1.777 -4.123 5.076 1.00 15.00 C ATOM 422 O THR A 197 -1.648 -4.398 6.272 1.00 15.00 O ATOM 423 CB THR A 197 -4.075 -4.872 4.382 1.00 15.00 C ATOM 424 OG1 THR A 197 -4.426 -5.375 5.678 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.876 -5.611 3.315 1.00 15.00 C ATOM 0 H THR A 197 -2.655 -6.870 5.157 1.00 15.00 H new ATOM 0 HA THR A 197 -2.317 -4.774 3.119 1.00 15.00 H new ATOM 0 HB THR A 197 -4.312 -3.810 4.326 1.00 15.00 H new ATOM 0 HG1 THR A 197 -3.642 -5.343 6.265 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.941 -5.475 3.500 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.625 -5.214 2.331 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.635 -6.673 3.349 1.00 15.00 H new ATOM 433 N THR A 198 -1.244 -3.037 4.524 1.00 15.00 N ATOM 434 CA THR A 198 -0.460 -2.084 5.301 1.00 15.00 C ATOM 435 C THR A 198 -0.890 -0.640 4.998 1.00 15.00 C ATOM 436 O THR A 198 -1.160 -0.298 3.849 1.00 15.00 O ATOM 437 CB THR A 198 1.043 -2.244 4.987 1.00 15.00 C ATOM 438 OG1 THR A 198 1.415 -3.627 5.074 1.00 15.00 O ATOM 439 CG2 THR A 198 1.897 -1.436 5.948 1.00 15.00 C ATOM 0 H THR A 198 -1.342 -2.795 3.538 1.00 15.00 H new ATOM 0 HA THR A 198 -0.637 -2.290 6.357 1.00 15.00 H new ATOM 0 HB THR A 198 1.214 -1.874 3.976 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.391 -3.707 5.031 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.950 -1.570 5.700 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.637 -0.381 5.867 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.718 -1.776 6.968 1.00 15.00 H new ATOM 447 N TRP A 199 -0.968 0.193 6.032 1.00 15.00 N ATOM 448 CA TRP A 199 -1.295 1.608 5.863 1.00 15.00 C ATOM 449 C TRP A 199 -0.054 2.483 5.994 1.00 15.00 C ATOM 450 O TRP A 199 -0.043 3.632 5.553 1.00 15.00 O ATOM 451 CB TRP A 199 -2.328 2.063 6.898 1.00 15.00 C ATOM 452 CG TRP A 199 -3.745 1.774 6.519 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.512 0.728 6.942 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.569 2.551 5.645 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.766 0.810 6.387 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.825 1.920 5.583 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.365 3.722 4.911 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.871 2.425 4.810 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.403 4.218 4.146 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.641 3.569 4.103 1.00 15.00 C ATOM 0 H TRP A 199 -0.809 -0.088 7.000 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.710 1.718 4.861 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.112 1.576 7.849 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.218 3.136 7.057 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.182 -0.050 7.614 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.529 0.152 6.547 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.413 4.231 4.941 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.829 1.928 4.773 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.256 5.121 3.572 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.433 3.983 3.496 1.00 15.00 H new ATOM 471 N GLN A 200 0.980 1.951 6.624 1.00 15.00 N ATOM 472 CA GLN A 200 2.182 2.725 6.884 1.00 15.00 C ATOM 473 C GLN A 200 3.265 2.407 5.863 1.00 15.00 C ATOM 474 O GLN A 200 3.590 1.242 5.629 1.00 15.00 O ATOM 475 CB GLN A 200 2.691 2.453 8.304 1.00 15.00 C ATOM 476 CG GLN A 200 3.779 3.417 8.754 1.00 15.00 C ATOM 477 CD GLN A 200 3.318 4.866 8.760 1.00 15.00 C ATOM 478 OE1 GLN A 200 4.109 5.784 8.538 1.00 15.00 O ATOM 479 NE2 GLN A 200 2.039 5.084 9.023 1.00 15.00 N ATOM 0 H GLN A 200 1.012 0.990 6.964 1.00 15.00 H new ATOM 0 HA GLN A 200 1.933 3.782 6.796 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.854 2.513 8.999 1.00 15.00 H new ATOM 0 HB3 GLN A 200 3.076 1.434 8.355 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.110 3.142 9.755 1.00 15.00 H new ATOM 0 HG3 GLN A 200 4.641 3.318 8.095 1.00 15.00 H new ATOM 0 HE21 GLN A 200 1.414 4.298 9.202 1.00 15.00 H new ATOM 0 HE22 GLN A 200 1.679 6.038 9.047 1.00 15.00 H new ATOM 488 N ASP A 201 3.818 3.457 5.268 1.00 15.00 N ATOM 489 CA ASP A 201 4.886 3.326 4.281 1.00 15.00 C ATOM 490 C ASP A 201 6.072 2.578 4.883 1.00 15.00 C ATOM 491 O ASP A 201 6.593 2.968 5.929 1.00 15.00 O ATOM 492 CB ASP A 201 5.319 4.715 3.805 1.00 15.00 C ATOM 493 CG ASP A 201 6.326 4.670 2.673 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.484 4.269 2.917 1.00 15.00 O ATOM 495 OD2 ASP A 201 5.967 5.066 1.545 1.00 15.00 O1- ATOM 0 H ASP A 201 3.541 4.421 5.454 1.00 15.00 H new ATOM 0 HA ASP A 201 4.517 2.757 3.428 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.440 5.271 3.479 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.749 5.262 4.644 1.00 15.00 H new ATOM 500 N PRO A 202 6.520 1.498 4.224 1.00 15.00 N ATOM 501 CA PRO A 202 7.563 0.620 4.761 1.00 15.00 C ATOM 502 C PRO A 202 8.945 1.271 4.809 1.00 15.00 C ATOM 503 O PRO A 202 9.855 0.764 5.463 1.00 15.00 O ATOM 504 CB PRO A 202 7.567 -0.578 3.808 1.00 15.00 C ATOM 505 CG PRO A 202 6.952 -0.089 2.538 1.00 15.00 C ATOM 506 CD PRO A 202 6.039 1.053 2.903 1.00 15.00 C ATOM 0 HA PRO A 202 7.352 0.357 5.798 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.581 -0.939 3.638 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.998 -1.410 4.223 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.721 0.240 1.839 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.395 -0.887 2.047 1.00 15.00 H new ATOM 0 HD2 PRO A 202 6.094 1.856 2.168 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.998 0.732 2.946 1.00 15.00 H new ATOM 514 N ARG A 203 9.125 2.357 4.070 1.00 15.00 N ATOM 515 CA ARG A 203 10.382 3.095 4.110 1.00 15.00 C ATOM 516 C ARG A 203 10.267 4.329 4.999 1.00 15.00 C ATOM 517 O ARG A 203 11.268 4.949 5.356 1.00 15.00 O ATOM 518 CB ARG A 203 10.854 3.463 2.696 1.00 15.00 C ATOM 519 CG ARG A 203 11.711 2.375 2.059 1.00 15.00 C ATOM 520 CD ARG A 203 11.000 1.032 2.063 1.00 15.00 C ATOM 521 NE ARG A 203 11.908 -0.083 1.819 1.00 15.00 N ATOM 522 CZ ARG A 203 12.144 -1.051 2.706 1.00 15.00 C ATOM 523 NH1 ARG A 203 11.575 -1.009 3.907 1.00 15.00 N1+ ATOM 524 NH2 ARG A 203 12.957 -2.053 2.399 1.00 15.00 N ATOM 0 H ARG A 203 8.423 2.745 3.440 1.00 15.00 H new ATOM 0 HA ARG A 203 11.138 2.444 4.549 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.985 3.651 2.065 1.00 15.00 H new ATOM 0 HB3 ARG A 203 11.424 4.391 2.738 1.00 15.00 H new ATOM 0 HG2 ARG A 203 11.955 2.656 1.034 1.00 15.00 H new ATOM 0 HG3 ARG A 203 12.654 2.290 2.599 1.00 15.00 H new ATOM 0 HD2 ARG A 203 10.505 0.890 3.024 1.00 15.00 H new ATOM 0 HD3 ARG A 203 10.221 1.035 1.301 1.00 15.00 H new ATOM 0 HE ARG A 203 12.389 -0.125 0.921 1.00 15.00 H new ATOM 0 HH11 ARG A 203 10.957 -0.236 4.152 1.00 15.00 H new ATOM 0 HH12 ARG A 203 11.757 -1.750 4.584 1.00 15.00 H new ATOM 0 HH21 ARG A 203 13.404 -2.085 1.483 1.00 15.00 H new ATOM 0 HH22 ARG A 203 13.136 -2.792 3.079 1.00 15.00 H new ATOM 538 N LYS A 204 9.036 4.698 5.328 1.00 15.00 N ATOM 539 CA LYS A 204 8.779 5.776 6.266 1.00 15.00 C ATOM 540 C LYS A 204 8.821 5.235 7.693 1.00 15.00 C ATOM 541 O LYS A 204 9.275 5.910 8.621 1.00 15.00 O ATOM 542 CB LYS A 204 7.417 6.408 5.962 1.00 15.00 C ATOM 543 CG LYS A 204 6.986 7.497 6.929 1.00 15.00 C ATOM 544 CD LYS A 204 5.599 8.011 6.578 1.00 15.00 C ATOM 545 CE LYS A 204 5.064 8.976 7.623 1.00 15.00 C ATOM 546 NZ LYS A 204 4.985 8.353 8.973 1.00 15.00 N1+ ATOM 0 H LYS A 204 8.194 4.260 4.953 1.00 15.00 H new ATOM 0 HA LYS A 204 9.547 6.543 6.165 1.00 15.00 H new ATOM 0 HB2 LYS A 204 7.443 6.826 4.956 1.00 15.00 H new ATOM 0 HB3 LYS A 204 6.661 5.623 5.961 1.00 15.00 H new ATOM 0 HG2 LYS A 204 6.988 7.107 7.947 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.701 8.319 6.901 1.00 15.00 H new ATOM 0 HD2 LYS A 204 5.632 8.509 5.609 1.00 15.00 H new ATOM 0 HD3 LYS A 204 4.915 7.168 6.480 1.00 15.00 H new ATOM 0 HE2 LYS A 204 5.707 9.855 7.667 1.00 15.00 H new ATOM 0 HE3 LYS A 204 4.074 9.320 7.325 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 4.433 8.966 9.606 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 4.523 7.424 8.900 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 5.944 8.233 9.357 1.00 15.00 H new ATOM 560 N ALA A 205 8.333 4.014 7.856 1.00 15.00 N ATOM 561 CA ALA A 205 8.358 3.335 9.139 1.00 15.00 C ATOM 562 C ALA A 205 8.531 1.837 8.929 1.00 15.00 C ATOM 563 O ALA A 205 7.522 1.142 8.683 1.00 15.00 O ATOM 564 CB ALA A 205 7.089 3.631 9.927 1.00 15.00 C ATOM 565 OXT ALA A 205 9.683 1.363 8.987 1.00 15.00 O ATOM 0 H ALA A 205 7.910 3.469 7.104 1.00 15.00 H new ATOM 0 HA ALA A 205 9.204 3.705 9.718 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.127 3.113 10.885 1.00 15.00 H new ATOM 0 HB2 ALA A 205 7.009 4.705 10.098 1.00 15.00 H new ATOM 0 HB3 ALA A 205 6.222 3.287 9.363 1.00 15.00 H new TER 571 ALA A 205 ATOM 572 N SER B 201 -4.491 -4.554 -11.435 1.00 15.00 N ATOM 573 CA SER B 201 -4.664 -3.234 -12.082 1.00 15.00 C ATOM 574 C SER B 201 -5.963 -2.568 -11.640 1.00 15.00 C ATOM 575 O SER B 201 -6.200 -1.393 -11.929 1.00 15.00 O ATOM 576 CB SER B 201 -4.638 -3.376 -13.602 1.00 15.00 C ATOM 577 OG SER B 201 -3.357 -3.789 -14.050 1.00 15.00 O ATOM 0 HA SER B 201 -3.834 -2.600 -11.771 1.00 15.00 H new ATOM 0 HB2 SER B 201 -5.389 -4.101 -13.916 1.00 15.00 H new ATOM 0 HB3 SER B 201 -4.900 -2.425 -14.065 1.00 15.00 H new ATOM 0 HG SER B 201 -2.935 -4.348 -13.364 1.00 15.00 H new HETATM 585 N TPO B 202 -6.814 -3.316 -10.954 1.00 15.00 N HETATM 586 CA TPO B 202 -8.047 -2.758 -10.433 1.00 15.00 C HETATM 587 CB TPO B 202 -9.188 -3.790 -10.455 1.00 15.00 C HETATM 588 CG2 TPO B 202 -10.465 -3.167 -11.002 1.00 15.00 C HETATM 589 OG1 TPO B 202 -8.817 -4.906 -11.268 1.00 15.00 O HETATM 590 P TPO B 202 -8.037 -6.206 -10.697 1.00 15.00 P HETATM 591 O1P TPO B 202 -6.626 -6.092 -11.084 1.00 15.00 O HETATM 592 O2P TPO B 202 -8.162 -6.235 -9.240 1.00 15.00 O HETATM 593 O3P TPO B 202 -8.639 -7.403 -11.287 1.00 15.00 O HETATM 594 C TPO B 202 -7.832 -2.268 -9.009 1.00 15.00 C HETATM 595 O TPO B 202 -6.856 -2.641 -8.357 1.00 15.00 O HETATM 0 HG23 TPO B 202 -10.760 -2.329 -10.371 1.00 15.00 H new HETATM 0 HG22 TPO B 202 -10.291 -2.813 -12.018 1.00 15.00 H new HETATM 0 HG21 TPO B 202 -11.260 -3.913 -11.009 1.00 15.00 H new HETATM 0 HB TPO B 202 -9.369 -4.125 -9.434 1.00 15.00 H new HETATM 0 HA TPO B 202 -8.332 -1.923 -11.073 1.00 15.00 H new HETATM 0 H TPO B 202 -6.788 -4.283 -11.276 1.00 15.00 H new ATOM 602 N TYR B 203 -8.737 -1.435 -8.534 1.00 15.00 N ATOM 603 CA TYR B 203 -8.599 -0.839 -7.220 1.00 15.00 C ATOM 604 C TYR B 203 -9.601 -1.444 -6.240 1.00 15.00 C ATOM 605 O TYR B 203 -10.797 -1.508 -6.532 1.00 15.00 O ATOM 606 CB TYR B 203 -8.795 0.678 -7.320 1.00 15.00 C ATOM 607 CG TYR B 203 -8.608 1.403 -6.009 1.00 15.00 C ATOM 608 CD1 TYR B 203 -7.348 1.533 -5.444 1.00 15.00 C ATOM 609 CD2 TYR B 203 -9.690 1.949 -5.331 1.00 15.00 C ATOM 610 CE1 TYR B 203 -7.170 2.186 -4.243 1.00 15.00 C ATOM 611 CE2 TYR B 203 -9.521 2.602 -4.127 1.00 15.00 C ATOM 612 CZ TYR B 203 -8.259 2.718 -3.588 1.00 15.00 C ATOM 613 OH TYR B 203 -8.084 3.362 -2.390 1.00 15.00 O ATOM 0 H TYR B 203 -9.577 -1.155 -9.040 1.00 15.00 H new ATOM 0 HA TYR B 203 -7.597 -1.047 -6.844 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -8.092 1.079 -8.050 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -9.797 0.882 -7.698 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -6.492 1.116 -5.953 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -10.680 1.861 -5.753 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -6.182 2.280 -3.818 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.373 3.019 -3.611 1.00 15.00 H new ATOM 0 HH TYR B 203 -8.924 3.347 -1.885 1.00 15.00 H new ATOM 623 N PRO B 204 -9.117 -1.909 -5.073 1.00 15.00 N ATOM 624 CA PRO B 204 -9.973 -2.378 -3.975 1.00 15.00 C ATOM 625 C PRO B 204 -10.678 -1.208 -3.280 1.00 15.00 C ATOM 626 O PRO B 204 -11.171 -0.294 -3.940 1.00 15.00 O ATOM 627 CB PRO B 204 -8.987 -3.066 -3.011 1.00 15.00 C ATOM 628 CG PRO B 204 -7.695 -3.169 -3.754 1.00 15.00 C ATOM 629 CD PRO B 204 -7.694 -2.037 -4.736 1.00 15.00 C ATOM 0 HA PRO B 204 -10.767 -3.040 -4.320 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -8.866 -2.486 -2.096 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -9.349 -4.052 -2.719 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.846 -3.097 -3.074 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -7.613 -4.129 -4.264 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -7.296 -1.121 -4.299 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -7.088 -2.261 -5.613 1.00 15.00 H new ATOM 637 N HIS B 205 -10.774 -1.252 -1.955 1.00 15.00 N ATOM 638 CA HIS B 205 -11.303 -0.112 -1.213 1.00 15.00 C ATOM 639 C HIS B 205 -10.684 -0.035 0.181 1.00 15.00 C ATOM 640 O HIS B 205 -11.393 -0.046 1.188 1.00 15.00 O ATOM 641 CB HIS B 205 -12.833 -0.163 -1.118 1.00 15.00 C ATOM 642 CG HIS B 205 -13.424 1.119 -0.615 1.00 15.00 C ATOM 643 ND1 HIS B 205 -14.310 1.183 0.433 1.00 15.00 N ATOM 644 CD2 HIS B 205 -13.227 2.394 -1.016 1.00 15.00 C ATOM 645 CE1 HIS B 205 -14.630 2.442 0.657 1.00 15.00 C ATOM 646 NE2 HIS B 205 -13.984 3.204 -0.206 1.00 15.00 N ATOM 0 H HIS B 205 -10.498 -2.049 -1.381 1.00 15.00 H new ATOM 0 HA HIS B 205 -11.032 0.789 -1.763 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -13.247 -0.388 -2.101 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -13.125 -0.978 -0.455 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.590 2.717 -1.826 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -15.309 2.792 1.421 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.038 4.221 -0.262 1.00 15.00 H new HETATM 655 N SEP B 206 -9.355 0.031 0.205 1.00 15.00 N HETATM 656 CA SEP B 206 -8.569 0.186 1.433 1.00 15.00 C HETATM 657 CB SEP B 206 -8.886 1.536 2.097 1.00 15.00 C HETATM 658 OG SEP B 206 -8.727 2.617 1.193 1.00 15.00 O HETATM 659 C SEP B 206 -8.760 -0.979 2.424 1.00 15.00 C HETATM 660 O SEP B 206 -9.806 -1.623 2.476 1.00 15.00 O HETATM 661 P SEP B 206 -9.969 3.415 0.505 1.00 15.00 P HETATM 662 O1P SEP B 206 -10.146 2.921 -0.864 1.00 15.00 O HETATM 663 O2P SEP B 206 -9.672 4.852 0.496 1.00 15.00 O HETATM 664 O3P SEP B 206 -11.185 3.168 1.290 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.909 1.525 2.474 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.231 1.681 2.956 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.518 0.166 1.145 1.00 15.00 H new ATOM 669 N PRO B 207 -7.722 -1.271 3.225 1.00 15.00 N ATOM 670 CA PRO B 207 -7.759 -2.338 4.232 1.00 15.00 C ATOM 671 C PRO B 207 -8.653 -1.998 5.417 1.00 15.00 C ATOM 672 O PRO B 207 -9.003 -2.870 6.212 1.00 15.00 O ATOM 673 CB PRO B 207 -6.306 -2.443 4.714 1.00 15.00 C ATOM 674 CG PRO B 207 -5.500 -1.663 3.732 1.00 15.00 C ATOM 675 CD PRO B 207 -6.417 -0.605 3.202 1.00 15.00 C ATOM 0 HA PRO B 207 -8.161 -3.258 3.808 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -6.197 -2.038 5.720 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -5.980 -3.482 4.751 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -4.625 -1.220 4.208 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.136 -2.303 2.929 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.407 0.289 3.825 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.138 -0.294 2.195 1.00 15.00 H new ATOM 683 N THR B 208 -8.990 -0.726 5.548 1.00 15.00 N ATOM 684 CA THR B 208 -9.759 -0.261 6.687 1.00 15.00 C ATOM 685 C THR B 208 -10.779 0.784 6.255 1.00 15.00 C ATOM 686 O THR B 208 -10.572 1.983 6.438 1.00 15.00 O ATOM 687 CB THR B 208 -8.838 0.331 7.774 1.00 15.00 C ATOM 688 OG1 THR B 208 -7.750 -0.570 8.033 1.00 15.00 O ATOM 689 CG2 THR B 208 -9.604 0.581 9.067 1.00 15.00 C ATOM 0 H THR B 208 -8.742 0.003 4.879 1.00 15.00 H new ATOM 0 HA THR B 208 -10.283 -1.120 7.105 1.00 15.00 H new ATOM 0 HB THR B 208 -8.453 1.283 7.409 1.00 15.00 H new ATOM 0 HG1 THR B 208 -7.167 -0.189 8.723 1.00 15.00 H new ATOM 0 HG21 THR B 208 -8.929 0.998 9.815 1.00 15.00 H new ATOM 0 HG22 THR B 208 -10.416 1.283 8.879 1.00 15.00 H new ATOM 0 HG23 THR B 208 -10.015 -0.359 9.434 1.00 15.00 H new ATOM 697 N SER B 209 -11.854 0.319 5.641 1.00 15.00 N ATOM 698 CA SER B 209 -12.947 1.183 5.236 1.00 15.00 C ATOM 699 C SER B 209 -14.259 0.417 5.317 1.00 15.00 C ATOM 700 O SER B 209 -14.972 0.568 6.328 1.00 15.00 O ATOM 701 CB SER B 209 -12.720 1.717 3.817 1.00 15.00 C ATOM 702 OG SER B 209 -11.589 2.571 3.764 1.00 15.00 O ATOM 703 OXT SER B 209 -14.556 -0.362 4.388 1.00 15.00 O ATOM 0 H SER B 209 -11.992 -0.665 5.410 1.00 15.00 H new ATOM 0 HA SER B 209 -12.991 2.037 5.911 1.00 15.00 H new ATOM 0 HB2 SER B 209 -12.581 0.882 3.130 1.00 15.00 H new ATOM 0 HB3 SER B 209 -13.605 2.260 3.484 1.00 15.00 H new ATOM 0 HG SER B 209 -11.633 3.122 2.955 1.00 15.00 H new TER 709 SER B 209