USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, 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 Set 1.1: A 186 GLN : amide:sc= -0.864 K(o=0.009,f=0.66) USER MOD Set 1.2: B 209 SER OG : rot 176:sc= 0.873 USER MOD Set 2.1: A 192 HIS : no HD1:sc= -4.28! C(o=-4.3!,f=-7.5!) USER MOD Set 2.2: B 201 SER OG : rot 180:sc= -0.0235 USER MOD Set 3.1: A 191 ASN : amide:sc= -1.99! K(o=-2!,f=0.45) USER MOD Set 3.2: A 198 THR OG1 : rot -140:sc= 0 USER MOD Single : A 179 MET CE :methyl -149:sc= -0.651 (180deg=-1.46) USER MOD Single : A 181 LYS NZ :NH3+ -107:sc= -0.674 (180deg=-2.6!) USER MOD Single : A 182 THR OG1 : rot -61:sc= -1.15! 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 188 TYR OH : rot 100:sc= -0.0408 USER MOD Single : A 195 GLN : amide:sc= -0.845 K(o=-0.85,f=-0.19) USER MOD Single : A 196 THR OG1 : rot -161:sc= -4.32! USER MOD Single : A 197 THR OG1 : rot 45:sc= 0.052 USER MOD Single : A 200 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 204 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 203 TYR OH : rot 180:sc= 0 USER MOD Single : B 205 HIS : no HD1:sc= -0.324 X(o=-0.32,f=0) USER MOD Single : B 208 THR OG1 : rot 52:sc= -0.0447 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 15.328 3.311 -3.356 1.00 15.00 N ATOM 2 CA ASP A 170 14.660 1.995 -3.240 1.00 15.00 C ATOM 3 C ASP A 170 14.351 1.664 -1.781 1.00 15.00 C ATOM 4 O ASP A 170 13.500 0.828 -1.496 1.00 15.00 O ATOM 5 CB ASP A 170 15.532 0.895 -3.853 1.00 15.00 C ATOM 6 CG ASP A 170 16.841 0.711 -3.114 1.00 15.00 C ATOM 7 OD1 ASP A 170 17.413 1.719 -2.653 1.00 15.00 O ATOM 8 OD2 ASP A 170 17.310 -0.442 -3.009 1.00 15.00 O1- ATOM 0 HA ASP A 170 13.719 2.048 -3.788 1.00 15.00 H new ATOM 0 HB2 ASP A 170 14.981 -0.045 -3.848 1.00 15.00 H new ATOM 0 HB3 ASP A 170 15.738 1.138 -4.895 1.00 15.00 H new ATOM 15 N VAL A 171 15.076 2.288 -0.856 1.00 15.00 N ATOM 16 CA VAL A 171 14.812 2.091 0.568 1.00 15.00 C ATOM 17 C VAL A 171 13.626 2.940 1.063 1.00 15.00 C ATOM 18 O VAL A 171 12.710 2.405 1.691 1.00 15.00 O ATOM 19 CB VAL A 171 16.064 2.388 1.426 1.00 15.00 C ATOM 20 CG1 VAL A 171 15.780 2.153 2.904 1.00 15.00 C ATOM 21 CG2 VAL A 171 17.235 1.534 0.960 1.00 15.00 C ATOM 0 H VAL A 171 15.843 2.928 -1.063 1.00 15.00 H new ATOM 0 HA VAL A 171 14.548 1.040 0.685 1.00 15.00 H new ATOM 0 HB VAL A 171 16.327 3.438 1.299 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.676 2.369 3.486 1.00 15.00 H new ATOM 0 HG12 VAL A 171 14.971 2.808 3.228 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.489 1.114 3.058 1.00 15.00 H new ATOM 0 HG21 VAL A 171 18.110 1.752 1.572 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.978 0.479 1.058 1.00 15.00 H new ATOM 0 HG23 VAL A 171 17.456 1.758 -0.083 1.00 15.00 H new ATOM 31 N PRO A 172 13.596 4.267 0.778 1.00 15.00 N ATOM 32 CA PRO A 172 12.497 5.138 1.222 1.00 15.00 C ATOM 33 C PRO A 172 11.169 4.811 0.542 1.00 15.00 C ATOM 34 O PRO A 172 10.117 5.303 0.944 1.00 15.00 O ATOM 35 CB PRO A 172 12.966 6.547 0.842 1.00 15.00 C ATOM 36 CG PRO A 172 13.957 6.338 -0.248 1.00 15.00 C ATOM 37 CD PRO A 172 14.632 5.032 0.056 1.00 15.00 C ATOM 0 HA PRO A 172 12.300 5.017 2.287 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.133 7.164 0.506 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.417 7.057 1.694 1.00 15.00 H new ATOM 0 HG2 PRO A 172 13.467 6.307 -1.221 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.680 7.153 -0.281 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.946 4.521 -0.854 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.524 5.174 0.666 1.00 15.00 H new ATOM 45 N LEU A 173 11.228 3.990 -0.494 1.00 15.00 N ATOM 46 CA LEU A 173 10.033 3.534 -1.181 1.00 15.00 C ATOM 47 C LEU A 173 10.222 2.074 -1.577 1.00 15.00 C ATOM 48 O LEU A 173 11.029 1.766 -2.455 1.00 15.00 O ATOM 49 CB LEU A 173 9.750 4.406 -2.414 1.00 15.00 C ATOM 50 CG LEU A 173 8.287 4.464 -2.877 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.822 3.125 -3.437 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.389 4.906 -1.728 1.00 15.00 C ATOM 0 H LEU A 173 12.099 3.624 -0.879 1.00 15.00 H new ATOM 0 HA LEU A 173 9.173 3.620 -0.517 1.00 15.00 H new ATOM 0 HB2 LEU A 173 10.083 5.422 -2.200 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.358 4.039 -3.241 1.00 15.00 H new ATOM 0 HG LEU A 173 8.219 5.196 -3.682 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.782 3.205 -3.754 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.442 2.853 -4.291 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.909 2.359 -2.667 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.354 4.943 -2.069 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.475 4.196 -0.905 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.695 5.895 -1.387 1.00 15.00 H new ATOM 64 N PRO A 174 9.498 1.160 -0.914 1.00 15.00 N ATOM 65 CA PRO A 174 9.645 -0.276 -1.133 1.00 15.00 C ATOM 66 C PRO A 174 8.958 -0.729 -2.426 1.00 15.00 C ATOM 67 O PRO A 174 7.787 -0.438 -2.654 1.00 15.00 O ATOM 68 CB PRO A 174 8.996 -0.888 0.120 1.00 15.00 C ATOM 69 CG PRO A 174 8.071 0.149 0.667 1.00 15.00 C ATOM 70 CD PRO A 174 8.459 1.474 0.076 1.00 15.00 C ATOM 0 HA PRO A 174 10.682 -0.586 -1.262 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.453 -1.799 -0.130 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.753 -1.160 0.856 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.038 -0.092 0.417 1.00 15.00 H new ATOM 0 HG3 PRO A 174 8.136 0.183 1.755 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.604 1.963 -0.391 1.00 15.00 H new ATOM 0 HD3 PRO A 174 8.836 2.152 0.842 1.00 15.00 H new ATOM 78 N ALA A 175 9.694 -1.463 -3.263 1.00 15.00 N ATOM 79 CA ALA A 175 9.240 -1.769 -4.622 1.00 15.00 C ATOM 80 C ALA A 175 8.429 -3.060 -4.682 1.00 15.00 C ATOM 81 O ALA A 175 7.678 -3.287 -5.636 1.00 15.00 O ATOM 82 CB ALA A 175 10.430 -1.849 -5.567 1.00 15.00 C ATOM 0 H ALA A 175 10.605 -1.856 -3.025 1.00 15.00 H new ATOM 0 HA ALA A 175 8.582 -0.959 -4.936 1.00 15.00 H new ATOM 0 HB1 ALA A 175 10.080 -2.077 -6.574 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.955 -0.894 -5.573 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.108 -2.634 -5.232 1.00 15.00 H new ATOM 88 N GLY A 176 8.578 -3.906 -3.672 1.00 15.00 N ATOM 89 CA GLY A 176 7.716 -5.070 -3.547 1.00 15.00 C ATOM 90 C GLY A 176 6.346 -4.669 -3.043 1.00 15.00 C ATOM 91 O GLY A 176 5.452 -5.504 -2.875 1.00 15.00 O ATOM 0 H GLY A 176 9.278 -3.810 -2.937 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.623 -5.565 -4.513 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.165 -5.789 -2.862 1.00 15.00 H new ATOM 95 N TRP A 177 6.190 -3.374 -2.812 1.00 15.00 N ATOM 96 CA TRP A 177 4.972 -2.819 -2.266 1.00 15.00 C ATOM 97 C TRP A 177 4.296 -1.939 -3.307 1.00 15.00 C ATOM 98 O TRP A 177 4.941 -1.118 -3.959 1.00 15.00 O ATOM 99 CB TRP A 177 5.282 -1.999 -1.008 1.00 15.00 C ATOM 100 CG TRP A 177 5.996 -2.774 0.061 1.00 15.00 C ATOM 101 CD1 TRP A 177 7.187 -3.429 -0.059 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.585 -2.952 1.418 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.534 -4.010 1.127 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.570 -3.736 2.050 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.482 -2.532 2.159 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.484 -4.104 3.385 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.398 -2.900 3.488 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.395 -3.679 4.086 1.00 15.00 C ATOM 0 H TRP A 177 6.912 -2.679 -3.001 1.00 15.00 H new ATOM 0 HA TRP A 177 4.301 -3.634 -1.996 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.890 -1.139 -1.287 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.349 -1.611 -0.600 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.773 -3.481 -0.965 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.377 -4.559 1.295 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.709 -1.931 1.704 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 7.251 -4.705 3.851 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.549 -2.581 4.075 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.299 -3.950 5.127 1.00 15.00 H new ATOM 119 N GLU A 178 3.000 -2.115 -3.452 1.00 15.00 N ATOM 120 CA GLU A 178 2.222 -1.367 -4.416 1.00 15.00 C ATOM 121 C GLU A 178 1.699 -0.091 -3.785 1.00 15.00 C ATOM 122 O GLU A 178 1.160 -0.116 -2.676 1.00 15.00 O ATOM 123 CB GLU A 178 1.071 -2.237 -4.921 1.00 15.00 C ATOM 124 CG GLU A 178 0.150 -1.539 -5.908 1.00 15.00 C ATOM 125 CD GLU A 178 -0.683 -2.524 -6.697 1.00 15.00 C ATOM 126 OE1 GLU A 178 -0.210 -2.972 -7.767 1.00 15.00 O ATOM 127 OE2 GLU A 178 -1.786 -2.876 -6.242 1.00 15.00 O1- ATOM 0 H GLU A 178 2.456 -2.781 -2.904 1.00 15.00 H new ATOM 0 HA GLU A 178 2.852 -1.092 -5.262 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.484 -3.128 -5.394 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.483 -2.573 -4.067 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.508 -0.856 -5.370 1.00 15.00 H new ATOM 0 HG3 GLU A 178 0.744 -0.935 -6.594 1.00 15.00 H new ATOM 134 N MET A 179 1.828 1.014 -4.506 1.00 15.00 N ATOM 135 CA MET A 179 1.391 2.302 -3.995 1.00 15.00 C ATOM 136 C MET A 179 -0.054 2.540 -4.366 1.00 15.00 C ATOM 137 O MET A 179 -0.348 3.023 -5.460 1.00 15.00 O ATOM 138 CB MET A 179 2.216 3.459 -4.565 1.00 15.00 C ATOM 139 CG MET A 179 3.706 3.368 -4.318 1.00 15.00 C ATOM 140 SD MET A 179 4.156 3.703 -2.609 1.00 15.00 S ATOM 141 CE MET A 179 3.777 5.451 -2.500 1.00 15.00 C ATOM 0 H MET A 179 2.230 1.043 -5.443 1.00 15.00 H new ATOM 0 HA MET A 179 1.521 2.272 -2.913 1.00 15.00 H new ATOM 0 HB2 MET A 179 2.044 3.512 -5.640 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.849 4.392 -4.137 1.00 15.00 H new ATOM 0 HG2 MET A 179 4.054 2.372 -4.591 1.00 15.00 H new ATOM 0 HG3 MET A 179 4.221 4.075 -4.969 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.453 5.926 -1.789 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.899 5.912 -3.480 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.748 5.580 -2.164 1.00 15.00 H new ATOM 151 N ALA A 180 -0.959 2.168 -3.487 1.00 15.00 N ATOM 152 CA ALA A 180 -2.349 2.480 -3.704 1.00 15.00 C ATOM 153 C ALA A 180 -2.681 3.782 -3.001 1.00 15.00 C ATOM 154 O ALA A 180 -3.044 3.802 -1.823 1.00 15.00 O ATOM 155 CB ALA A 180 -3.238 1.349 -3.223 1.00 15.00 C ATOM 0 H ALA A 180 -0.759 1.656 -2.628 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.532 2.599 -4.772 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.282 1.608 -3.397 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -2.994 0.437 -3.768 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.077 1.188 -2.157 1.00 15.00 H new ATOM 161 N LYS A 181 -2.512 4.876 -3.727 1.00 15.00 N ATOM 162 CA LYS A 181 -2.758 6.193 -3.185 1.00 15.00 C ATOM 163 C LYS A 181 -4.085 6.711 -3.710 1.00 15.00 C ATOM 164 O LYS A 181 -4.232 6.962 -4.905 1.00 15.00 O ATOM 165 CB LYS A 181 -1.623 7.157 -3.560 1.00 15.00 C ATOM 166 CG LYS A 181 -0.231 6.676 -3.162 1.00 15.00 C ATOM 167 CD LYS A 181 0.798 7.806 -3.199 1.00 15.00 C ATOM 168 CE LYS A 181 1.008 8.380 -4.599 1.00 15.00 C ATOM 169 NZ LYS A 181 -0.073 9.320 -5.003 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.203 4.872 -4.699 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.798 6.128 -2.098 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.643 7.321 -4.637 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.810 8.121 -3.087 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.267 6.252 -2.159 1.00 15.00 H new ATOM 0 HG3 LYS A 181 0.083 5.878 -3.835 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.476 8.604 -2.530 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.750 7.435 -2.818 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.966 8.898 -4.635 1.00 15.00 H new ATOM 0 HE3 LYS A 181 1.061 7.563 -5.318 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -0.680 8.866 -5.715 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -0.644 9.571 -4.171 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 0.348 10.181 -5.406 1.00 15.00 H new ATOM 183 N THR A 182 -5.057 6.830 -2.826 1.00 15.00 N ATOM 184 CA THR A 182 -6.376 7.292 -3.214 1.00 15.00 C ATOM 185 C THR A 182 -6.526 8.777 -2.909 1.00 15.00 C ATOM 186 O THR A 182 -6.090 9.247 -1.849 1.00 15.00 O ATOM 187 CB THR A 182 -7.477 6.497 -2.491 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.335 6.648 -1.076 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.401 5.021 -2.858 1.00 15.00 C ATOM 0 H THR A 182 -4.958 6.613 -1.834 1.00 15.00 H new ATOM 0 HA THR A 182 -6.485 7.132 -4.287 1.00 15.00 H new ATOM 0 HB THR A 182 -8.446 6.886 -2.803 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.463 6.299 -0.796 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.188 4.475 -2.337 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.532 4.906 -3.934 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.429 4.623 -2.566 1.00 15.00 H new ATOM 197 N SER A 183 -7.158 9.502 -3.828 1.00 15.00 N ATOM 198 CA SER A 183 -7.310 10.947 -3.717 1.00 15.00 C ATOM 199 C SER A 183 -8.193 11.316 -2.524 1.00 15.00 C ATOM 200 O SER A 183 -8.238 12.471 -2.099 1.00 15.00 O ATOM 201 CB SER A 183 -7.888 11.511 -5.017 1.00 15.00 C ATOM 202 OG SER A 183 -7.875 12.929 -5.021 1.00 15.00 O ATOM 0 H SER A 183 -7.578 9.104 -4.668 1.00 15.00 H new ATOM 0 HA SER A 183 -6.327 11.388 -3.549 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.312 11.139 -5.864 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.910 11.155 -5.146 1.00 15.00 H new ATOM 0 HG SER A 183 -8.249 13.257 -5.865 1.00 15.00 H new ATOM 208 N SER A 184 -8.905 10.330 -1.996 1.00 15.00 N ATOM 209 CA SER A 184 -9.716 10.522 -0.805 1.00 15.00 C ATOM 210 C SER A 184 -8.828 10.733 0.426 1.00 15.00 C ATOM 211 O SER A 184 -9.297 11.165 1.479 1.00 15.00 O ATOM 212 CB SER A 184 -10.642 9.324 -0.609 1.00 15.00 C ATOM 213 OG SER A 184 -11.378 9.065 -1.793 1.00 15.00 O ATOM 0 H SER A 184 -8.936 9.384 -2.377 1.00 15.00 H new ATOM 0 HA SER A 184 -10.325 11.416 -0.934 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.057 8.445 -0.338 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.327 9.518 0.217 1.00 15.00 H new ATOM 0 HG SER A 184 -11.965 8.293 -1.651 1.00 15.00 H new ATOM 219 N GLY A 185 -7.548 10.408 0.285 1.00 15.00 N ATOM 220 CA GLY A 185 -6.604 10.612 1.365 1.00 15.00 C ATOM 221 C GLY A 185 -6.218 9.321 2.054 1.00 15.00 C ATOM 222 O GLY A 185 -5.813 9.329 3.217 1.00 15.00 O ATOM 0 H GLY A 185 -7.147 10.005 -0.562 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.707 11.092 0.973 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.037 11.294 2.097 1.00 15.00 H new ATOM 226 N GLN A 186 -6.333 8.210 1.341 1.00 15.00 N ATOM 227 CA GLN A 186 -5.999 6.912 1.914 1.00 15.00 C ATOM 228 C GLN A 186 -4.800 6.309 1.198 1.00 15.00 C ATOM 229 O GLN A 186 -4.853 6.036 -0.002 1.00 15.00 O ATOM 230 CB GLN A 186 -7.192 5.953 1.845 1.00 15.00 C ATOM 231 CG GLN A 186 -8.381 6.387 2.686 1.00 15.00 C ATOM 232 CD GLN A 186 -9.551 5.418 2.603 1.00 15.00 C ATOM 233 OE1 GLN A 186 -10.308 5.262 3.562 1.00 15.00 O ATOM 234 NE2 GLN A 186 -9.716 4.770 1.460 1.00 15.00 N ATOM 0 H GLN A 186 -6.652 8.179 0.373 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.746 7.064 2.963 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.509 5.858 0.807 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.870 4.964 2.172 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.068 6.483 3.726 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.709 7.374 2.360 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.068 4.925 0.688 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.491 4.116 1.352 1.00 15.00 H new ATOM 243 N ARG A 187 -3.719 6.124 1.935 1.00 15.00 N ATOM 244 CA ARG A 187 -2.521 5.515 1.387 1.00 15.00 C ATOM 245 C ARG A 187 -2.285 4.139 2.016 1.00 15.00 C ATOM 246 O ARG A 187 -1.880 4.038 3.177 1.00 15.00 O ATOM 247 CB ARG A 187 -1.300 6.425 1.596 1.00 15.00 C ATOM 248 CG ARG A 187 -1.122 6.920 3.025 1.00 15.00 C ATOM 249 CD ARG A 187 0.057 7.874 3.149 1.00 15.00 C ATOM 250 NE ARG A 187 1.350 7.202 2.992 1.00 15.00 N ATOM 251 CZ ARG A 187 2.317 7.629 2.179 1.00 15.00 C ATOM 252 NH1 ARG A 187 2.100 8.652 1.359 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 3.498 7.025 2.181 1.00 15.00 N ATOM 0 H ARG A 187 -3.647 6.388 2.918 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.664 5.384 0.314 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.403 5.883 1.298 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.387 7.287 0.934 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.032 7.423 3.352 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.972 6.069 3.689 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.034 8.657 2.396 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.022 8.363 4.123 1.00 15.00 H new ATOM 0 HE ARG A 187 1.520 6.357 3.537 1.00 15.00 H new ATOM 0 HH11 ARG A 187 1.191 9.114 1.350 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.843 8.975 0.739 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.666 6.235 2.804 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.238 7.351 1.560 1.00 15.00 H new ATOM 267 N TYR A 188 -2.581 3.080 1.273 1.00 15.00 N ATOM 268 CA TYR A 188 -2.353 1.731 1.755 1.00 15.00 C ATOM 269 C TYR A 188 -1.454 0.990 0.772 1.00 15.00 C ATOM 270 O TYR A 188 -1.644 1.072 -0.443 1.00 15.00 O ATOM 271 CB TYR A 188 -3.692 0.993 1.973 1.00 15.00 C ATOM 272 CG TYR A 188 -4.541 0.830 0.727 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.429 1.823 0.320 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.450 -0.320 -0.048 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.189 1.673 -0.820 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.210 -0.471 -1.189 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.073 0.529 -1.574 1.00 15.00 C ATOM 278 OH TYR A 188 -6.828 0.379 -2.715 1.00 15.00 O ATOM 0 H TYR A 188 -2.979 3.133 0.335 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.851 1.770 2.722 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.483 0.006 2.385 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.271 1.534 2.721 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.523 2.725 0.907 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -3.773 -1.108 0.248 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.874 2.452 -1.120 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.128 -1.372 -1.779 1.00 15.00 H new ATOM 0 HH TYR A 188 -6.280 0.590 -3.500 1.00 15.00 H new ATOM 288 N PHE A 189 -0.463 0.288 1.292 1.00 15.00 N ATOM 289 CA PHE A 189 0.503 -0.392 0.446 1.00 15.00 C ATOM 290 C PHE A 189 0.210 -1.887 0.389 1.00 15.00 C ATOM 291 O PHE A 189 -0.040 -2.524 1.414 1.00 15.00 O ATOM 292 CB PHE A 189 1.939 -0.157 0.949 1.00 15.00 C ATOM 293 CG PHE A 189 2.408 1.275 0.856 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.726 2.197 0.073 1.00 15.00 C ATOM 295 CD2 PHE A 189 3.534 1.705 1.555 1.00 15.00 C ATOM 296 CE1 PHE A 189 2.151 3.507 -0.011 1.00 15.00 C ATOM 297 CE2 PHE A 189 3.959 3.016 1.473 1.00 15.00 C ATOM 298 CZ PHE A 189 3.268 3.917 0.688 1.00 15.00 C ATOM 0 H PHE A 189 -0.306 0.174 2.293 1.00 15.00 H new ATOM 0 HA PHE A 189 0.416 0.023 -0.558 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.004 -0.481 1.988 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.619 -0.787 0.376 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.851 1.884 -0.478 1.00 15.00 H new ATOM 0 HD2 PHE A 189 4.081 1.004 2.168 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.609 4.212 -0.624 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.832 3.336 2.023 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.601 4.942 0.621 1.00 15.00 H new ATOM 308 N LEU A 190 0.246 -2.443 -0.811 1.00 15.00 N ATOM 309 CA LEU A 190 0.112 -3.881 -0.987 1.00 15.00 C ATOM 310 C LEU A 190 1.474 -4.550 -0.943 1.00 15.00 C ATOM 311 O LEU A 190 2.414 -4.061 -1.546 1.00 15.00 O ATOM 312 CB LEU A 190 -0.521 -4.228 -2.341 1.00 15.00 C ATOM 313 CG LEU A 190 -2.045 -4.348 -2.377 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.451 -5.263 -3.521 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.582 -4.871 -1.056 1.00 15.00 C ATOM 0 H LEU A 190 0.367 -1.921 -1.679 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.525 -4.236 -0.177 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.223 -3.466 -3.061 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.097 -5.172 -2.682 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.474 -3.359 -2.537 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.537 -5.350 -3.549 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.096 -4.846 -4.464 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.011 -6.249 -3.372 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.668 -4.947 -1.109 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.159 -5.855 -0.855 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.305 -4.187 -0.254 1.00 15.00 H new ATOM 327 N ASN A 191 1.588 -5.689 -0.280 1.00 15.00 N ATOM 328 CA ASN A 191 2.786 -6.490 -0.438 1.00 15.00 C ATOM 329 C ASN A 191 2.535 -7.435 -1.591 1.00 15.00 C ATOM 330 O ASN A 191 1.770 -8.383 -1.451 1.00 15.00 O ATOM 331 CB ASN A 191 3.144 -7.302 0.818 1.00 15.00 C ATOM 332 CG ASN A 191 3.520 -6.456 2.020 1.00 15.00 C ATOM 333 OD1 ASN A 191 4.389 -6.832 2.807 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.861 -5.324 2.189 1.00 15.00 N ATOM 0 H ASN A 191 0.887 -6.070 0.355 1.00 15.00 H new ATOM 0 HA ASN A 191 3.629 -5.823 -0.619 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.296 -7.933 1.083 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.975 -7.967 0.582 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.066 -4.730 2.992 1.00 15.00 H new ATOM 0 HD22 ASN A 191 2.147 -5.044 1.516 1.00 15.00 H new ATOM 341 N HIS A 192 3.141 -7.152 -2.741 1.00 15.00 N ATOM 342 CA HIS A 192 2.913 -7.954 -3.946 1.00 15.00 C ATOM 343 C HIS A 192 3.619 -9.294 -3.842 1.00 15.00 C ATOM 344 O HIS A 192 3.559 -10.120 -4.746 1.00 15.00 O ATOM 345 CB HIS A 192 3.386 -7.213 -5.197 1.00 15.00 C ATOM 346 CG HIS A 192 2.274 -6.595 -5.982 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.465 -7.316 -6.833 1.00 15.00 N ATOM 348 CD2 HIS A 192 1.833 -5.320 -6.041 1.00 15.00 C ATOM 349 CE1 HIS A 192 0.574 -6.510 -7.379 1.00 15.00 C ATOM 350 NE2 HIS A 192 0.775 -5.294 -6.915 1.00 15.00 N ATOM 0 H HIS A 192 3.792 -6.377 -2.867 1.00 15.00 H new ATOM 0 HA HIS A 192 1.840 -8.126 -4.030 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.089 -6.434 -4.904 1.00 15.00 H new ATOM 0 HB3 HIS A 192 3.929 -7.908 -5.837 1.00 15.00 H new ATOM 0 HD2 HIS A 192 2.238 -4.477 -5.501 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -0.190 -6.798 -8.086 1.00 15.00 H new ATOM 0 HE2 HIS A 192 0.232 -4.467 -7.165 1.00 15.00 H new ATOM 359 N ILE A 193 4.280 -9.495 -2.722 1.00 15.00 N ATOM 360 CA ILE A 193 4.972 -10.734 -2.447 1.00 15.00 C ATOM 361 C ILE A 193 4.026 -11.701 -1.744 1.00 15.00 C ATOM 362 O ILE A 193 3.862 -12.849 -2.155 1.00 15.00 O ATOM 363 CB ILE A 193 6.189 -10.478 -1.535 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.786 -9.097 -1.828 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.235 -11.565 -1.726 1.00 15.00 C ATOM 366 CD1 ILE A 193 7.054 -8.286 -0.581 1.00 15.00 C ATOM 0 H ILE A 193 4.352 -8.803 -1.976 1.00 15.00 H new ATOM 0 HA ILE A 193 5.312 -11.160 -3.391 1.00 15.00 H new ATOM 0 HB ILE A 193 5.859 -10.501 -0.496 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.718 -9.221 -2.380 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.104 -8.543 -2.474 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.087 -11.369 -1.075 1.00 15.00 H new ATOM 0 HG22 ILE A 193 6.803 -12.534 -1.476 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.566 -11.573 -2.764 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.476 -7.320 -0.859 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.121 -8.132 -0.039 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.759 -8.820 0.056 1.00 15.00 H new ATOM 378 N ASP A 194 3.392 -11.204 -0.691 1.00 15.00 N ATOM 379 CA ASP A 194 2.524 -12.015 0.152 1.00 15.00 C ATOM 380 C ASP A 194 1.046 -11.805 -0.192 1.00 15.00 C ATOM 381 O ASP A 194 0.190 -12.584 0.230 1.00 15.00 O ATOM 382 CB ASP A 194 2.777 -11.671 1.620 1.00 15.00 C ATOM 383 CG ASP A 194 2.101 -12.622 2.581 1.00 15.00 C ATOM 384 OD1 ASP A 194 2.671 -13.695 2.860 1.00 15.00 O1- ATOM 385 OD2 ASP A 194 1.010 -12.291 3.083 1.00 15.00 O ATOM 0 H ASP A 194 3.464 -10.230 -0.397 1.00 15.00 H new ATOM 0 HA ASP A 194 2.756 -13.065 -0.027 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.851 -11.678 1.808 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.426 -10.658 1.815 1.00 15.00 H new ATOM 390 N GLN A 195 0.763 -10.731 -0.941 1.00 15.00 N ATOM 391 CA GLN A 195 -0.611 -10.305 -1.252 1.00 15.00 C ATOM 392 C GLN A 195 -1.265 -9.761 0.022 1.00 15.00 C ATOM 393 O GLN A 195 -2.480 -9.834 0.210 1.00 15.00 O ATOM 394 CB GLN A 195 -1.412 -11.473 -1.860 1.00 15.00 C ATOM 395 CG GLN A 195 -2.787 -11.092 -2.398 1.00 15.00 C ATOM 396 CD GLN A 195 -2.741 -9.920 -3.358 1.00 15.00 C ATOM 397 OE1 GLN A 195 -2.548 -10.091 -4.559 1.00 15.00 O ATOM 398 NE2 GLN A 195 -2.937 -8.720 -2.833 1.00 15.00 N ATOM 0 H GLN A 195 1.480 -10.131 -1.350 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.596 -9.510 -1.997 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.829 -11.912 -2.670 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.535 -12.245 -1.101 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -3.225 -11.953 -2.904 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.443 -10.846 -1.563 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -3.094 -8.622 -1.830 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -2.931 -7.894 -3.432 1.00 15.00 H new ATOM 407 N THR A 196 -0.443 -9.154 0.866 1.00 15.00 N ATOM 408 CA THR A 196 -0.906 -8.625 2.143 1.00 15.00 C ATOM 409 C THR A 196 -1.333 -7.165 2.025 1.00 15.00 C ATOM 410 O THR A 196 -0.709 -6.376 1.308 1.00 15.00 O ATOM 411 CB THR A 196 0.189 -8.739 3.216 1.00 15.00 C ATOM 412 OG1 THR A 196 1.410 -9.170 2.611 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.211 -9.721 4.300 1.00 15.00 C ATOM 0 H THR A 196 0.552 -9.015 0.689 1.00 15.00 H new ATOM 0 HA THR A 196 -1.769 -9.223 2.437 1.00 15.00 H new ATOM 0 HB THR A 196 0.325 -7.758 3.672 1.00 15.00 H new ATOM 0 HG1 THR A 196 2.008 -9.529 3.300 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.581 -9.782 5.046 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.132 -9.383 4.776 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.371 -10.705 3.859 1.00 15.00 H new ATOM 421 N THR A 197 -2.402 -6.819 2.731 1.00 15.00 N ATOM 422 CA THR A 197 -2.905 -5.455 2.774 1.00 15.00 C ATOM 423 C THR A 197 -2.314 -4.700 3.967 1.00 15.00 C ATOM 424 O THR A 197 -2.517 -5.086 5.118 1.00 15.00 O ATOM 425 CB THR A 197 -4.444 -5.462 2.867 1.00 15.00 C ATOM 426 OG1 THR A 197 -4.870 -6.518 3.740 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.073 -5.648 1.494 1.00 15.00 C ATOM 0 H THR A 197 -2.944 -7.478 3.290 1.00 15.00 H new ATOM 0 HA THR A 197 -2.604 -4.947 1.858 1.00 15.00 H new ATOM 0 HB THR A 197 -4.768 -4.501 3.266 1.00 15.00 H new ATOM 0 HG1 THR A 197 -4.312 -6.521 4.546 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.159 -5.649 1.588 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.767 -4.832 0.840 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.745 -6.596 1.069 1.00 15.00 H new ATOM 435 N THR A 198 -1.572 -3.636 3.693 1.00 15.00 N ATOM 436 CA THR A 198 -0.893 -2.893 4.746 1.00 15.00 C ATOM 437 C THR A 198 -1.473 -1.476 4.913 1.00 15.00 C ATOM 438 O THR A 198 -1.487 -0.694 3.960 1.00 15.00 O ATOM 439 CB THR A 198 0.615 -2.803 4.435 1.00 15.00 C ATOM 440 OG1 THR A 198 1.162 -4.123 4.328 1.00 15.00 O ATOM 441 CG2 THR A 198 1.362 -2.032 5.509 1.00 15.00 C ATOM 0 H THR A 198 -1.425 -3.268 2.753 1.00 15.00 H new ATOM 0 HA THR A 198 -1.048 -3.430 5.682 1.00 15.00 H new ATOM 0 HB THR A 198 0.733 -2.269 3.492 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.046 -4.146 4.751 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.421 -1.989 5.256 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.963 -1.020 5.574 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.238 -2.533 6.469 1.00 15.00 H new ATOM 449 N TRP A 199 -1.961 -1.153 6.118 1.00 15.00 N ATOM 450 CA TRP A 199 -2.450 0.194 6.415 1.00 15.00 C ATOM 451 C TRP A 199 -1.362 1.034 7.065 1.00 15.00 C ATOM 452 O TRP A 199 -1.411 2.265 7.047 1.00 15.00 O ATOM 453 CB TRP A 199 -3.657 0.154 7.354 1.00 15.00 C ATOM 454 CG TRP A 199 -4.976 0.013 6.663 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.845 -1.031 6.765 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.580 0.959 5.771 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.957 -0.791 5.999 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.817 0.422 5.374 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.198 2.209 5.271 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.674 1.088 4.501 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.049 2.868 4.404 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.274 2.307 4.026 1.00 15.00 C ATOM 0 H TRP A 199 -2.026 -1.806 6.899 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.745 0.640 5.465 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.534 -0.677 8.048 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.669 1.067 7.949 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.682 -1.917 7.361 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.759 -1.414 5.909 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.255 2.651 5.558 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.621 0.657 4.209 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.764 3.833 4.011 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.916 2.847 3.346 1.00 15.00 H new ATOM 473 N GLN A 200 -0.401 0.359 7.668 1.00 15.00 N ATOM 474 CA GLN A 200 0.670 1.027 8.386 1.00 15.00 C ATOM 475 C GLN A 200 1.839 1.284 7.454 1.00 15.00 C ATOM 476 O GLN A 200 2.446 0.341 6.952 1.00 15.00 O ATOM 477 CB GLN A 200 1.118 0.164 9.564 1.00 15.00 C ATOM 478 CG GLN A 200 -0.015 -0.193 10.512 1.00 15.00 C ATOM 479 CD GLN A 200 0.388 -1.228 11.537 1.00 15.00 C ATOM 480 OE1 GLN A 200 0.254 -2.430 11.304 1.00 15.00 O ATOM 481 NE2 GLN A 200 0.877 -0.774 12.678 1.00 15.00 N ATOM 0 H GLN A 200 -0.340 -0.659 7.675 1.00 15.00 H new ATOM 0 HA GLN A 200 0.305 1.983 8.763 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.567 -0.753 9.183 1.00 15.00 H new ATOM 0 HB3 GLN A 200 1.894 0.692 10.118 1.00 15.00 H new ATOM 0 HG2 GLN A 200 -0.352 0.708 11.024 1.00 15.00 H new ATOM 0 HG3 GLN A 200 -0.861 -0.568 9.936 1.00 15.00 H new ATOM 0 HE21 GLN A 200 0.971 0.230 12.829 1.00 15.00 H new ATOM 0 HE22 GLN A 200 1.161 -1.428 13.408 1.00 15.00 H new ATOM 490 N ASP A 201 2.138 2.552 7.212 1.00 15.00 N ATOM 491 CA ASP A 201 3.229 2.916 6.314 1.00 15.00 C ATOM 492 C ASP A 201 4.542 2.314 6.809 1.00 15.00 C ATOM 493 O ASP A 201 5.016 2.647 7.898 1.00 15.00 O ATOM 494 CB ASP A 201 3.357 4.436 6.203 1.00 15.00 C ATOM 495 CG ASP A 201 4.370 4.847 5.154 1.00 15.00 C ATOM 496 OD1 ASP A 201 5.585 4.757 5.429 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 3.952 5.251 4.047 1.00 15.00 O ATOM 0 H ASP A 201 1.644 3.345 7.622 1.00 15.00 H new ATOM 0 HA ASP A 201 3.005 2.517 5.325 1.00 15.00 H new ATOM 0 HB2 ASP A 201 2.386 4.864 5.956 1.00 15.00 H new ATOM 0 HB3 ASP A 201 3.650 4.846 7.169 1.00 15.00 H new ATOM 502 N PRO A 202 5.139 1.410 6.015 1.00 15.00 N ATOM 503 CA PRO A 202 6.337 0.673 6.415 1.00 15.00 C ATOM 504 C PRO A 202 7.585 1.542 6.459 1.00 15.00 C ATOM 505 O PRO A 202 8.622 1.127 6.976 1.00 15.00 O ATOM 506 CB PRO A 202 6.481 -0.418 5.354 1.00 15.00 C ATOM 507 CG PRO A 202 5.724 0.067 4.164 1.00 15.00 C ATOM 508 CD PRO A 202 4.677 1.031 4.668 1.00 15.00 C ATOM 0 HA PRO A 202 6.234 0.283 7.428 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.529 -0.587 5.108 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.080 -1.366 5.712 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.392 0.559 3.457 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.259 -0.766 3.637 1.00 15.00 H new ATOM 0 HD2 PRO A 202 4.594 1.902 4.018 1.00 15.00 H new ATOM 0 HD3 PRO A 202 3.693 0.564 4.703 1.00 15.00 H new ATOM 516 N ARG A 203 7.507 2.719 5.863 1.00 15.00 N ATOM 517 CA ARG A 203 8.659 3.601 5.790 1.00 15.00 C ATOM 518 C ARG A 203 8.670 4.550 6.978 1.00 15.00 C ATOM 519 O ARG A 203 9.732 4.945 7.461 1.00 15.00 O ATOM 520 CB ARG A 203 8.661 4.379 4.474 1.00 15.00 C ATOM 521 CG ARG A 203 8.496 3.503 3.237 1.00 15.00 C ATOM 522 CD ARG A 203 9.654 2.527 3.050 1.00 15.00 C ATOM 523 NE ARG A 203 9.677 1.468 4.063 1.00 15.00 N ATOM 524 CZ ARG A 203 10.572 0.479 4.105 1.00 15.00 C ATOM 525 NH1 ARG A 203 11.573 0.434 3.235 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 10.486 -0.458 5.038 1.00 15.00 N ATOM 0 H ARG A 203 6.662 3.085 5.424 1.00 15.00 H new ATOM 0 HA ARG A 203 9.564 2.994 5.824 1.00 15.00 H new ATOM 0 HB2 ARG A 203 7.856 5.114 4.497 1.00 15.00 H new ATOM 0 HB3 ARG A 203 9.596 4.933 4.392 1.00 15.00 H new ATOM 0 HG2 ARG A 203 7.563 2.944 3.314 1.00 15.00 H new ATOM 0 HG3 ARG A 203 8.415 4.138 2.355 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.585 2.075 2.061 1.00 15.00 H new ATOM 0 HD3 ARG A 203 10.595 3.076 3.085 1.00 15.00 H new ATOM 0 HE ARG A 203 8.958 1.488 4.787 1.00 15.00 H new ATOM 0 HH11 ARG A 203 11.664 1.160 2.525 1.00 15.00 H new ATOM 0 HH12 ARG A 203 12.251 -0.327 3.277 1.00 15.00 H new ATOM 0 HH21 ARG A 203 9.734 -0.425 5.727 1.00 15.00 H new ATOM 0 HH22 ARG A 203 11.172 -1.213 5.068 1.00 15.00 H new ATOM 540 N LYS A 204 7.481 4.929 7.426 1.00 15.00 N ATOM 541 CA LYS A 204 7.337 5.729 8.630 1.00 15.00 C ATOM 542 C LYS A 204 7.592 4.856 9.857 1.00 15.00 C ATOM 543 O LYS A 204 8.657 4.944 10.473 1.00 15.00 O ATOM 544 CB LYS A 204 5.936 6.351 8.693 1.00 15.00 C ATOM 545 CG LYS A 204 5.718 7.273 9.887 1.00 15.00 C ATOM 546 CD LYS A 204 6.614 8.501 9.830 1.00 15.00 C ATOM 547 CE LYS A 204 6.298 9.375 8.624 1.00 15.00 C ATOM 548 NZ LYS A 204 7.114 10.617 8.607 1.00 15.00 N1+ ATOM 0 H LYS A 204 6.600 4.693 6.970 1.00 15.00 H new ATOM 0 HA LYS A 204 8.067 6.538 8.612 1.00 15.00 H new ATOM 0 HB2 LYS A 204 5.758 6.913 7.776 1.00 15.00 H new ATOM 0 HB3 LYS A 204 5.196 5.551 8.725 1.00 15.00 H new ATOM 0 HG2 LYS A 204 4.675 7.587 9.917 1.00 15.00 H new ATOM 0 HG3 LYS A 204 5.913 6.725 10.809 1.00 15.00 H new ATOM 0 HD2 LYS A 204 6.491 9.083 10.743 1.00 15.00 H new ATOM 0 HD3 LYS A 204 7.657 8.188 9.789 1.00 15.00 H new ATOM 0 HE2 LYS A 204 6.479 8.810 7.710 1.00 15.00 H new ATOM 0 HE3 LYS A 204 5.240 9.637 8.633 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 6.868 11.183 7.770 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 6.923 11.170 9.467 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 8.123 10.369 8.572 1.00 15.00 H new ATOM 562 N ALA A 205 6.630 3.979 10.158 1.00 15.00 N ATOM 563 CA ALA A 205 6.716 3.055 11.291 1.00 15.00 C ATOM 564 C ALA A 205 7.082 3.780 12.585 1.00 15.00 C ATOM 565 O ALA A 205 8.232 3.627 13.053 1.00 15.00 O ATOM 566 CB ALA A 205 7.715 1.943 10.995 1.00 15.00 C ATOM 567 OXT ALA A 205 6.219 4.507 13.123 1.00 15.00 O ATOM 0 H ALA A 205 5.767 3.890 9.621 1.00 15.00 H new ATOM 0 HA ALA A 205 5.730 2.612 11.433 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.767 1.265 11.847 1.00 15.00 H new ATOM 0 HB2 ALA A 205 7.394 1.392 10.111 1.00 15.00 H new ATOM 0 HB3 ALA A 205 8.699 2.376 10.815 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -4.722 -6.273 -10.989 1.00 15.00 N ATOM 575 CA SER B 201 -3.578 -6.522 -10.092 1.00 15.00 C ATOM 576 C SER B 201 -2.759 -5.249 -9.883 1.00 15.00 C ATOM 577 O SER B 201 -1.749 -5.268 -9.179 1.00 15.00 O ATOM 578 CB SER B 201 -2.688 -7.633 -10.665 1.00 15.00 C ATOM 579 OG SER B 201 -1.623 -7.944 -9.782 1.00 15.00 O ATOM 0 HA SER B 201 -3.968 -6.840 -9.125 1.00 15.00 H new ATOM 0 HB2 SER B 201 -3.287 -8.526 -10.845 1.00 15.00 H new ATOM 0 HB3 SER B 201 -2.285 -7.320 -11.628 1.00 15.00 H new ATOM 0 HG SER B 201 -1.073 -8.656 -10.171 1.00 15.00 H new ATOM 587 N THR B 202 -3.190 -4.150 -10.492 1.00 15.00 N ATOM 588 CA THR B 202 -2.477 -2.886 -10.371 1.00 15.00 C ATOM 589 C THR B 202 -3.266 -1.868 -9.548 1.00 15.00 C ATOM 590 O THR B 202 -2.724 -0.845 -9.126 1.00 15.00 O ATOM 591 CB THR B 202 -2.161 -2.301 -11.759 1.00 15.00 C ATOM 592 OG1 THR B 202 -3.305 -2.426 -12.616 1.00 15.00 O ATOM 593 CG2 THR B 202 -0.975 -3.013 -12.387 1.00 15.00 C ATOM 0 H THR B 202 -4.028 -4.110 -11.073 1.00 15.00 H new ATOM 0 HA THR B 202 -1.543 -3.094 -9.850 1.00 15.00 H new ATOM 0 HB THR B 202 -1.911 -1.247 -11.636 1.00 15.00 H new ATOM 0 HG1 THR B 202 -3.097 -2.050 -13.497 1.00 15.00 H new ATOM 0 HG21 THR B 202 -0.770 -2.583 -13.367 1.00 15.00 H new ATOM 0 HG22 THR B 202 -0.100 -2.895 -11.748 1.00 15.00 H new ATOM 0 HG23 THR B 202 -1.203 -4.073 -12.496 1.00 15.00 H new ATOM 601 N TYR B 203 -4.545 -2.145 -9.333 1.00 15.00 N ATOM 602 CA TYR B 203 -5.378 -1.294 -8.498 1.00 15.00 C ATOM 603 C TYR B 203 -6.346 -2.141 -7.683 1.00 15.00 C ATOM 604 O TYR B 203 -7.270 -2.753 -8.228 1.00 15.00 O ATOM 605 CB TYR B 203 -6.149 -0.276 -9.346 1.00 15.00 C ATOM 606 CG TYR B 203 -7.038 0.644 -8.533 1.00 15.00 C ATOM 607 CD1 TYR B 203 -6.491 1.636 -7.727 1.00 15.00 C ATOM 608 CD2 TYR B 203 -8.421 0.514 -8.566 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.298 2.473 -6.978 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.234 1.346 -7.820 1.00 15.00 C ATOM 611 CZ TYR B 203 -8.669 2.323 -7.027 1.00 15.00 C ATOM 612 OH TYR B 203 -9.477 3.155 -6.283 1.00 15.00 O ATOM 0 H TYR B 203 -5.027 -2.953 -9.726 1.00 15.00 H new ATOM 0 HA TYR B 203 -4.727 -0.745 -7.817 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -5.438 0.326 -9.911 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.761 -0.811 -10.072 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.418 1.755 -7.685 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -8.868 -0.250 -9.185 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -6.858 3.240 -6.358 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.307 1.232 -7.858 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.416 2.917 -6.431 1.00 15.00 H new ATOM 622 N PRO B 204 -6.118 -2.220 -6.372 1.00 15.00 N ATOM 623 CA PRO B 204 -6.984 -2.949 -5.458 1.00 15.00 C ATOM 624 C PRO B 204 -8.087 -2.065 -4.877 1.00 15.00 C ATOM 625 O PRO B 204 -8.509 -1.085 -5.496 1.00 15.00 O ATOM 626 CB PRO B 204 -6.003 -3.368 -4.370 1.00 15.00 C ATOM 627 CG PRO B 204 -5.046 -2.224 -4.281 1.00 15.00 C ATOM 628 CD PRO B 204 -4.969 -1.620 -5.665 1.00 15.00 C ATOM 0 HA PRO B 204 -7.514 -3.773 -5.935 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -6.510 -3.538 -3.420 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -5.492 -4.295 -4.629 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.389 -1.487 -3.555 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.064 -2.564 -3.951 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.042 -0.533 -5.632 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.026 -1.862 -6.156 1.00 15.00 H new ATOM 636 N HIS B 205 -8.577 -2.440 -3.708 1.00 15.00 N ATOM 637 CA HIS B 205 -9.529 -1.628 -2.971 1.00 15.00 C ATOM 638 C HIS B 205 -9.050 -1.512 -1.535 1.00 15.00 C ATOM 639 O HIS B 205 -8.574 -2.498 -0.967 1.00 15.00 O ATOM 640 CB HIS B 205 -10.927 -2.256 -3.017 1.00 15.00 C ATOM 641 CG HIS B 205 -11.974 -1.431 -2.328 1.00 15.00 C ATOM 642 ND1 HIS B 205 -12.434 -1.701 -1.059 1.00 15.00 N ATOM 643 CD2 HIS B 205 -12.639 -0.328 -2.738 1.00 15.00 C ATOM 644 CE1 HIS B 205 -13.335 -0.798 -0.719 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.480 0.050 -1.721 1.00 15.00 N ATOM 0 H HIS B 205 -8.327 -3.313 -3.244 1.00 15.00 H new ATOM 0 HA HIS B 205 -9.595 -0.639 -3.424 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.217 -2.403 -4.057 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -10.890 -3.242 -2.554 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.529 0.166 -3.692 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -13.865 -0.759 0.221 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.111 0.851 -1.737 1.00 15.00 H new HETATM 654 N SEP B 206 -9.164 -0.325 -0.955 1.00 15.00 N HETATM 655 CA SEP B 206 -8.711 -0.101 0.407 1.00 15.00 C HETATM 656 CB SEP B 206 -8.982 1.348 0.834 1.00 15.00 C HETATM 657 OG SEP B 206 -8.979 2.228 -0.284 1.00 15.00 O HETATM 658 C SEP B 206 -9.402 -1.091 1.349 1.00 15.00 C HETATM 659 O SEP B 206 -10.630 -1.110 1.448 1.00 15.00 O HETATM 660 P SEP B 206 -10.297 2.603 -1.157 1.00 15.00 P HETATM 661 O1P SEP B 206 -10.355 1.708 -2.316 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.200 3.995 -1.598 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.484 2.425 -0.320 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.945 1.405 1.341 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.225 1.665 1.551 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.635 -0.265 0.458 1.00 15.00 H new HETATM 0 H SEP B 206 -9.593 0.436 -1.481 1.00 15.00 H new ATOM 668 N PRO B 207 -8.604 -1.947 2.019 1.00 15.00 N ATOM 669 CA PRO B 207 -9.092 -3.073 2.826 1.00 15.00 C ATOM 670 C PRO B 207 -10.288 -2.748 3.724 1.00 15.00 C ATOM 671 O PRO B 207 -11.187 -3.577 3.883 1.00 15.00 O ATOM 672 CB PRO B 207 -7.880 -3.479 3.680 1.00 15.00 C ATOM 673 CG PRO B 207 -6.771 -2.542 3.319 1.00 15.00 C ATOM 674 CD PRO B 207 -7.141 -1.899 2.013 1.00 15.00 C ATOM 0 HA PRO B 207 -9.466 -3.861 2.172 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -8.114 -3.411 4.742 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.595 -4.512 3.482 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.636 -1.788 4.095 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.827 -3.079 3.230 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.772 -0.875 1.949 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.724 -2.442 1.165 1.00 15.00 H new ATOM 682 N THR B 208 -10.309 -1.563 4.315 1.00 15.00 N ATOM 683 CA THR B 208 -11.396 -1.196 5.209 1.00 15.00 C ATOM 684 C THR B 208 -12.056 0.116 4.795 1.00 15.00 C ATOM 685 O THR B 208 -11.638 1.199 5.211 1.00 15.00 O ATOM 686 CB THR B 208 -10.915 -1.102 6.669 1.00 15.00 C ATOM 687 OG1 THR B 208 -9.676 -0.385 6.728 1.00 15.00 O ATOM 688 CG2 THR B 208 -10.736 -2.486 7.275 1.00 15.00 C ATOM 0 H THR B 208 -9.594 -0.846 4.194 1.00 15.00 H new ATOM 0 HA THR B 208 -12.140 -1.989 5.135 1.00 15.00 H new ATOM 0 HB THR B 208 -11.673 -0.570 7.244 1.00 15.00 H new ATOM 0 HG1 THR B 208 -9.767 0.465 6.250 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.396 -2.390 8.306 1.00 15.00 H new ATOM 0 HG22 THR B 208 -11.687 -3.018 7.254 1.00 15.00 H new ATOM 0 HG23 THR B 208 -9.997 -3.042 6.699 1.00 15.00 H new ATOM 696 N SER B 209 -13.069 0.006 3.951 1.00 15.00 N ATOM 697 CA SER B 209 -13.872 1.145 3.551 1.00 15.00 C ATOM 698 C SER B 209 -15.343 0.749 3.551 1.00 15.00 C ATOM 699 O SER B 209 -15.810 0.192 2.540 1.00 15.00 O ATOM 700 CB SER B 209 -13.459 1.642 2.166 1.00 15.00 C ATOM 701 OG SER B 209 -12.108 2.076 2.155 1.00 15.00 O ATOM 702 OXT SER B 209 -16.022 0.962 4.576 1.00 15.00 O ATOM 0 H SER B 209 -13.356 -0.875 3.525 1.00 15.00 H new ATOM 0 HA SER B 209 -13.713 1.956 4.261 1.00 15.00 H new ATOM 0 HB2 SER B 209 -13.593 0.844 1.436 1.00 15.00 H new ATOM 0 HB3 SER B 209 -14.109 2.463 1.863 1.00 15.00 H new ATOM 0 HG SER B 209 -11.853 2.329 1.243 1.00 15.00 H new TER 708 SER B 209