USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 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 Set 1.1: A 251 HIS :FLIP no HD1:sc= 0.187 F(o=-1.8,f=-0.57) USER MOD Set 1.2: B 211 TYR OH : rot 168:sc= -0.758! USER MOD Set 2.1: A 250 ASN : amide:sc= -0.273 K(o=-0.27,f=-7.5!) USER MOD Set 2.2: A 253 ASN :FLIP amide:sc= 0.00368 F(o=-1.4,f=-0.27) USER MOD Set 3.1: A 238 GLN : amide:sc= -2.12! C(o=-2.7!,f=-3.5!) USER MOD Set 3.2: A 240 MET CE :methyl -158:sc= 0 (180deg=0) USER MOD Set 3.3: A 248 TYR OH : rot -137:sc= -0.568 USER MOD Single : A 241 THR OG1 : rot 81:sc= 0.433 USER MOD Single : A 242 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 247 TYR OH : rot 120:sc= -1.3 USER MOD Single : A 252 LYS NZ :NH3+ -178:sc= 1.3 (180deg=1.28) USER MOD Single : A 254 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00604) USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 THR OG1 : rot -164:sc= 1.26 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot 27:sc= 0.145 USER MOD Single : B 212 SER OG : rot 180:sc= 0 USER MOD Single : B 214 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 10.085 -0.760 -6.284 1.00 15.00 N ATOM 2 CA GLY A 230 11.476 -1.073 -5.883 1.00 15.00 C ATOM 3 C GLY A 230 11.532 -1.710 -4.512 1.00 15.00 C ATOM 4 O GLY A 230 10.603 -2.418 -4.121 1.00 15.00 O ATOM 0 HA2 GLY A 230 11.924 -1.745 -6.615 1.00 15.00 H new ATOM 0 HA3 GLY A 230 12.070 -0.159 -5.884 1.00 15.00 H new ATOM 10 N PRO A 231 12.619 -1.495 -3.756 1.00 15.00 N ATOM 11 CA PRO A 231 12.728 -1.962 -2.386 1.00 15.00 C ATOM 12 C PRO A 231 12.108 -0.964 -1.417 1.00 15.00 C ATOM 13 O PRO A 231 12.592 0.156 -1.274 1.00 15.00 O ATOM 14 CB PRO A 231 14.243 -2.072 -2.154 1.00 15.00 C ATOM 15 CG PRO A 231 14.904 -1.472 -3.363 1.00 15.00 C ATOM 16 CD PRO A 231 13.829 -0.788 -4.169 1.00 15.00 C ATOM 0 HA PRO A 231 12.204 -2.904 -2.223 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.536 -1.542 -1.248 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.541 -3.112 -2.025 1.00 15.00 H new ATOM 0 HG2 PRO A 231 15.674 -0.760 -3.066 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.396 -2.244 -3.955 1.00 15.00 H new ATOM 0 HD2 PRO A 231 13.772 0.277 -3.946 1.00 15.00 H new ATOM 0 HD3 PRO A 231 14.006 -0.880 -5.241 1.00 15.00 H new ATOM 24 N LEU A 232 11.022 -1.360 -0.773 1.00 15.00 N ATOM 25 CA LEU A 232 10.309 -0.455 0.113 1.00 15.00 C ATOM 26 C LEU A 232 10.961 -0.386 1.481 1.00 15.00 C ATOM 27 O LEU A 232 11.724 -1.276 1.850 1.00 15.00 O ATOM 28 CB LEU A 232 8.819 -0.791 0.267 1.00 15.00 C ATOM 29 CG LEU A 232 7.949 -0.427 -0.927 1.00 15.00 C ATOM 30 CD1 LEU A 232 8.109 1.032 -1.298 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.252 -1.314 -2.124 1.00 15.00 C ATOM 0 H LEU A 232 10.618 -2.294 -0.846 1.00 15.00 H new ATOM 0 HA LEU A 232 10.371 0.521 -0.368 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.721 -1.860 0.456 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.435 -0.275 1.147 1.00 15.00 H new ATOM 0 HG LEU A 232 6.912 -0.594 -0.634 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.475 1.261 -2.154 1.00 15.00 H new ATOM 0 HD12 LEU A 232 7.818 1.656 -0.453 1.00 15.00 H new ATOM 0 HD13 LEU A 232 9.150 1.230 -1.554 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.614 -1.028 -2.960 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.297 -1.196 -2.409 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.063 -2.355 -1.863 1.00 15.00 H new ATOM 43 N PRO A 233 10.666 0.678 2.262 1.00 15.00 N ATOM 44 CA PRO A 233 11.235 0.874 3.610 1.00 15.00 C ATOM 45 C PRO A 233 10.894 -0.276 4.568 1.00 15.00 C ATOM 46 O PRO A 233 11.387 -0.315 5.694 1.00 15.00 O ATOM 47 CB PRO A 233 10.571 2.183 4.060 1.00 15.00 C ATOM 48 CG PRO A 233 10.312 2.885 2.780 1.00 15.00 C ATOM 49 CD PRO A 233 9.753 1.799 1.927 1.00 15.00 C ATOM 0 HA PRO A 233 12.325 0.905 3.606 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.650 1.999 4.612 1.00 15.00 H new ATOM 0 HB3 PRO A 233 11.224 2.763 4.713 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.608 3.708 2.903 1.00 15.00 H new ATOM 0 HG3 PRO A 233 11.224 3.306 2.356 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.715 1.574 2.174 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.781 2.051 0.867 1.00 15.00 H new ATOM 57 N ASP A 234 9.992 -1.157 4.115 1.00 15.00 N ATOM 58 CA ASP A 234 9.608 -2.387 4.829 1.00 15.00 C ATOM 59 C ASP A 234 8.525 -2.112 5.856 1.00 15.00 C ATOM 60 O ASP A 234 8.174 -2.976 6.661 1.00 15.00 O ATOM 61 CB ASP A 234 10.813 -3.083 5.484 1.00 15.00 C ATOM 62 CG ASP A 234 11.801 -3.625 4.467 1.00 15.00 C ATOM 63 OD1 ASP A 234 11.432 -4.544 3.703 1.00 15.00 O ATOM 64 OD2 ASP A 234 12.953 -3.146 4.437 1.00 15.00 O1- ATOM 0 H ASP A 234 9.500 -1.036 3.230 1.00 15.00 H new ATOM 0 HA ASP A 234 9.207 -3.070 4.080 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.323 -2.377 6.139 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.458 -3.901 6.111 1.00 15.00 H new ATOM 69 N GLY A 235 7.971 -0.912 5.802 1.00 15.00 N ATOM 70 CA GLY A 235 6.817 -0.597 6.611 1.00 15.00 C ATOM 71 C GLY A 235 5.529 -0.892 5.873 1.00 15.00 C ATOM 72 O GLY A 235 4.474 -1.031 6.480 1.00 15.00 O ATOM 0 H GLY A 235 8.302 -0.150 5.211 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.850 -1.175 7.535 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.844 0.456 6.892 1.00 15.00 H new ATOM 76 N TRP A 236 5.632 -1.014 4.553 1.00 15.00 N ATOM 77 CA TRP A 236 4.470 -1.226 3.698 1.00 15.00 C ATOM 78 C TRP A 236 4.733 -2.176 2.545 1.00 15.00 C ATOM 79 O TRP A 236 5.846 -2.267 2.025 1.00 15.00 O ATOM 80 CB TRP A 236 3.878 0.097 3.193 1.00 15.00 C ATOM 81 CG TRP A 236 4.828 1.249 3.028 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.177 1.229 2.801 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.461 2.630 3.110 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.659 2.512 2.761 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.626 3.389 2.944 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.249 3.294 3.312 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.621 4.783 2.983 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.241 4.674 3.346 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.421 5.406 3.184 1.00 15.00 C ATOM 0 H TRP A 236 6.518 -0.969 4.049 1.00 15.00 H new ATOM 0 HA TRP A 236 3.729 -1.709 4.335 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.402 -0.090 2.231 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.092 0.402 3.884 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.772 0.337 2.673 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.635 2.771 2.617 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.333 2.737 3.440 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.532 5.350 2.859 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.308 5.196 3.500 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.384 6.485 3.218 1.00 15.00 H new ATOM 100 N GLU A 237 3.665 -2.866 2.154 1.00 15.00 N ATOM 101 CA GLU A 237 3.709 -3.900 1.133 1.00 15.00 C ATOM 102 C GLU A 237 2.656 -3.541 0.070 1.00 15.00 C ATOM 103 O GLU A 237 1.585 -3.034 0.417 1.00 15.00 O ATOM 104 CB GLU A 237 3.375 -5.244 1.803 1.00 15.00 C ATOM 105 CG GLU A 237 4.033 -6.471 1.184 1.00 15.00 C ATOM 106 CD GLU A 237 3.797 -6.635 -0.300 1.00 15.00 C ATOM 107 OE1 GLU A 237 4.528 -6.002 -1.093 1.00 15.00 O ATOM 108 OE2 GLU A 237 2.912 -7.430 -0.677 1.00 15.00 O1- ATOM 0 H GLU A 237 2.734 -2.718 2.544 1.00 15.00 H new ATOM 0 HA GLU A 237 4.689 -3.975 0.663 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.666 -5.189 2.852 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.294 -5.383 1.779 1.00 15.00 H new ATOM 0 HG2 GLU A 237 5.107 -6.420 1.364 1.00 15.00 H new ATOM 0 HG3 GLU A 237 3.666 -7.360 1.697 1.00 15.00 H new ATOM 115 N GLN A 238 2.936 -3.815 -1.197 1.00 15.00 N ATOM 116 CA GLN A 238 2.064 -3.369 -2.285 1.00 15.00 C ATOM 117 C GLN A 238 0.988 -4.421 -2.595 1.00 15.00 C ATOM 118 O GLN A 238 1.289 -5.477 -3.148 1.00 15.00 O ATOM 119 CB GLN A 238 2.892 -3.076 -3.545 1.00 15.00 C ATOM 120 CG GLN A 238 2.108 -2.422 -4.668 1.00 15.00 C ATOM 121 CD GLN A 238 2.871 -2.442 -5.979 1.00 15.00 C ATOM 122 OE1 GLN A 238 2.719 -3.356 -6.789 1.00 15.00 O ATOM 123 NE2 GLN A 238 3.726 -1.454 -6.182 1.00 15.00 N ATOM 0 H GLN A 238 3.755 -4.341 -1.500 1.00 15.00 H new ATOM 0 HA GLN A 238 1.566 -2.454 -1.965 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.726 -2.429 -3.275 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.318 -4.010 -3.911 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.156 -2.938 -4.794 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.878 -1.391 -4.398 1.00 15.00 H new ATOM 0 HE21 GLN A 238 3.824 -0.714 -5.487 1.00 15.00 H new ATOM 0 HE22 GLN A 238 4.287 -1.432 -7.033 1.00 15.00 H new ATOM 132 N ALA A 239 -0.262 -4.142 -2.219 1.00 15.00 N ATOM 133 CA ALA A 239 -1.363 -5.065 -2.466 1.00 15.00 C ATOM 134 C ALA A 239 -2.220 -4.566 -3.625 1.00 15.00 C ATOM 135 O ALA A 239 -2.319 -3.366 -3.854 1.00 15.00 O ATOM 136 CB ALA A 239 -2.201 -5.239 -1.207 1.00 15.00 C ATOM 0 H ALA A 239 -0.533 -3.282 -1.742 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.953 -6.037 -2.738 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.019 -5.931 -1.407 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.577 -5.637 -0.407 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.608 -4.274 -0.904 1.00 15.00 H new ATOM 142 N MET A 240 -2.833 -5.482 -4.358 1.00 15.00 N ATOM 143 CA MET A 240 -3.586 -5.117 -5.552 1.00 15.00 C ATOM 144 C MET A 240 -5.079 -5.337 -5.348 1.00 15.00 C ATOM 145 O MET A 240 -5.496 -6.415 -4.928 1.00 15.00 O ATOM 146 CB MET A 240 -3.120 -5.949 -6.759 1.00 15.00 C ATOM 147 CG MET A 240 -1.633 -5.846 -7.064 1.00 15.00 C ATOM 148 SD MET A 240 -0.609 -6.778 -5.905 1.00 15.00 S ATOM 149 CE MET A 240 1.026 -6.312 -6.460 1.00 15.00 C ATOM 0 H MET A 240 -2.825 -6.481 -4.150 1.00 15.00 H new ATOM 0 HA MET A 240 -3.404 -4.059 -5.742 1.00 15.00 H new ATOM 0 HB2 MET A 240 -3.369 -6.995 -6.580 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.681 -5.634 -7.639 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.449 -6.208 -8.075 1.00 15.00 H new ATOM 0 HG3 MET A 240 -1.335 -4.798 -7.042 1.00 15.00 H new ATOM 0 HE1 MET A 240 1.747 -7.063 -6.138 1.00 15.00 H new ATOM 0 HE2 MET A 240 1.035 -6.243 -7.548 1.00 15.00 H new ATOM 0 HE3 MET A 240 1.293 -5.345 -6.033 1.00 15.00 H new ATOM 159 N THR A 241 -5.882 -4.320 -5.643 1.00 15.00 N ATOM 160 CA THR A 241 -7.323 -4.500 -5.689 1.00 15.00 C ATOM 161 C THR A 241 -7.722 -4.867 -7.118 1.00 15.00 C ATOM 162 O THR A 241 -7.123 -4.372 -8.082 1.00 15.00 O ATOM 163 CB THR A 241 -8.096 -3.246 -5.204 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.454 -3.592 -4.902 1.00 15.00 O ATOM 165 CG2 THR A 241 -8.079 -2.135 -6.243 1.00 15.00 C ATOM 0 H THR A 241 -5.562 -3.374 -5.851 1.00 15.00 H new ATOM 0 HA THR A 241 -7.593 -5.303 -5.004 1.00 15.00 H new ATOM 0 HB THR A 241 -7.596 -2.881 -4.307 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.497 -4.002 -4.013 1.00 15.00 H new ATOM 0 HG21 THR A 241 -8.631 -1.275 -5.865 1.00 15.00 H new ATOM 0 HG22 THR A 241 -7.049 -1.844 -6.447 1.00 15.00 H new ATOM 0 HG23 THR A 241 -8.545 -2.489 -7.162 1.00 15.00 H new ATOM 173 N GLN A 242 -8.724 -5.728 -7.247 1.00 15.00 N ATOM 174 CA GLN A 242 -9.045 -6.374 -8.519 1.00 15.00 C ATOM 175 C GLN A 242 -9.471 -5.375 -9.603 1.00 15.00 C ATOM 176 O GLN A 242 -9.350 -5.659 -10.795 1.00 15.00 O ATOM 177 CB GLN A 242 -10.131 -7.427 -8.298 1.00 15.00 C ATOM 178 CG GLN A 242 -10.420 -8.291 -9.514 1.00 15.00 C ATOM 179 CD GLN A 242 -11.437 -9.373 -9.217 1.00 15.00 C ATOM 180 OE1 GLN A 242 -12.640 -9.162 -9.359 1.00 15.00 O ATOM 181 NE2 GLN A 242 -10.964 -10.542 -8.807 1.00 15.00 N ATOM 0 H GLN A 242 -9.336 -5.999 -6.478 1.00 15.00 H new ATOM 0 HA GLN A 242 -8.136 -6.852 -8.883 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -9.833 -8.072 -7.471 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -11.051 -6.926 -7.996 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -10.787 -7.662 -10.325 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -9.494 -8.750 -9.860 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -9.958 -10.677 -8.702 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -11.606 -11.306 -8.597 1.00 15.00 H new ATOM 190 N ASP A 243 -9.969 -4.215 -9.190 1.00 15.00 N ATOM 191 CA ASP A 243 -10.378 -3.177 -10.134 1.00 15.00 C ATOM 192 C ASP A 243 -9.166 -2.584 -10.852 1.00 15.00 C ATOM 193 O ASP A 243 -9.299 -1.892 -11.862 1.00 15.00 O ATOM 194 CB ASP A 243 -11.164 -2.080 -9.411 1.00 15.00 C ATOM 195 CG ASP A 243 -11.800 -1.082 -10.358 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.480 -1.507 -11.318 1.00 15.00 O1- ATOM 197 OD2 ASP A 243 -11.639 0.132 -10.138 1.00 15.00 O ATOM 0 H ASP A 243 -10.100 -3.968 -8.209 1.00 15.00 H new ATOM 0 HA ASP A 243 -11.025 -3.633 -10.884 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.942 -2.540 -8.802 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -10.497 -1.552 -8.730 1.00 15.00 H new ATOM 202 N GLY A 244 -7.979 -2.857 -10.321 1.00 15.00 N ATOM 203 CA GLY A 244 -6.760 -2.455 -10.994 1.00 15.00 C ATOM 204 C GLY A 244 -6.045 -1.286 -10.338 1.00 15.00 C ATOM 205 O GLY A 244 -5.578 -0.382 -11.029 1.00 15.00 O ATOM 0 H GLY A 244 -7.840 -3.349 -9.438 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -6.081 -3.307 -11.032 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -6.997 -2.190 -12.024 1.00 15.00 H new ATOM 209 N GLU A 245 -5.945 -1.295 -9.015 1.00 15.00 N ATOM 210 CA GLU A 245 -5.170 -0.275 -8.310 1.00 15.00 C ATOM 211 C GLU A 245 -4.373 -0.906 -7.180 1.00 15.00 C ATOM 212 O GLU A 245 -4.891 -1.721 -6.413 1.00 15.00 O ATOM 213 CB GLU A 245 -6.053 0.855 -7.762 1.00 15.00 C ATOM 214 CG GLU A 245 -6.649 1.746 -8.839 1.00 15.00 C ATOM 215 CD GLU A 245 -7.174 3.053 -8.289 1.00 15.00 C ATOM 216 OE1 GLU A 245 -8.358 3.117 -7.916 1.00 15.00 O1- ATOM 217 OE2 GLU A 245 -6.395 4.030 -8.244 1.00 15.00 O ATOM 0 H GLU A 245 -6.385 -1.989 -8.411 1.00 15.00 H new ATOM 0 HA GLU A 245 -4.488 0.167 -9.036 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.862 0.419 -7.176 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -5.461 1.469 -7.083 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -5.891 1.953 -9.595 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -7.460 1.214 -9.337 1.00 15.00 H new ATOM 224 N ILE A 246 -3.112 -0.522 -7.083 1.00 15.00 N ATOM 225 CA ILE A 246 -2.222 -1.070 -6.078 1.00 15.00 C ATOM 226 C ILE A 246 -2.045 -0.085 -4.921 1.00 15.00 C ATOM 227 O ILE A 246 -1.876 1.113 -5.140 1.00 15.00 O ATOM 228 CB ILE A 246 -0.850 -1.429 -6.690 1.00 15.00 C ATOM 229 CG1 ILE A 246 -0.177 -0.186 -7.288 1.00 15.00 C ATOM 230 CG2 ILE A 246 -1.017 -2.510 -7.750 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.019 -0.497 -8.167 1.00 15.00 C ATOM 0 H ILE A 246 -2.680 0.172 -7.693 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.674 -1.984 -5.692 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.207 -1.811 -5.897 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.912 0.367 -7.874 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.141 0.468 -6.477 1.00 15.00 H new ATOM 0 HG21 ILE A 246 -0.044 -2.756 -8.175 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.450 -3.401 -7.296 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.676 -2.148 -8.539 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.439 0.432 -8.552 1.00 15.00 H new ATOM 0 HD12 ILE A 246 1.774 -1.022 -7.582 1.00 15.00 H new ATOM 0 HD13 ILE A 246 0.705 -1.125 -9.000 1.00 15.00 H new ATOM 243 N TYR A 247 -2.104 -0.590 -3.696 1.00 15.00 N ATOM 244 CA TYR A 247 -2.008 0.244 -2.512 1.00 15.00 C ATOM 245 C TYR A 247 -1.035 -0.384 -1.506 1.00 15.00 C ATOM 246 O TYR A 247 -1.034 -1.602 -1.319 1.00 15.00 O ATOM 247 CB TYR A 247 -3.395 0.428 -1.867 1.00 15.00 C ATOM 248 CG TYR A 247 -4.104 -0.872 -1.521 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.796 -1.586 -2.493 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.077 -1.384 -0.228 1.00 15.00 C ATOM 251 CE1 TYR A 247 -5.438 -2.771 -2.188 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.716 -2.573 0.085 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.393 -3.261 -0.900 1.00 15.00 C ATOM 254 OH TYR A 247 -6.027 -4.443 -0.598 1.00 15.00 O ATOM 0 H TYR A 247 -2.219 -1.584 -3.499 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.632 1.224 -2.805 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.284 1.020 -0.959 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -4.025 1.002 -2.547 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.832 -1.208 -3.504 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.549 -0.846 0.545 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.973 -3.311 -2.955 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.684 -2.958 1.093 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.371 -5.090 -0.265 1.00 15.00 H new ATOM 264 N TYR A 248 -0.221 0.437 -0.856 1.00 15.00 N ATOM 265 CA TYR A 248 0.723 -0.043 0.134 1.00 15.00 C ATOM 266 C TYR A 248 0.096 -0.059 1.516 1.00 15.00 C ATOM 267 O TYR A 248 -0.353 0.976 2.019 1.00 15.00 O ATOM 268 CB TYR A 248 1.975 0.834 0.146 1.00 15.00 C ATOM 269 CG TYR A 248 2.945 0.503 -0.957 1.00 15.00 C ATOM 270 CD1 TYR A 248 2.773 0.996 -2.246 1.00 15.00 C ATOM 271 CD2 TYR A 248 4.036 -0.312 -0.708 1.00 15.00 C ATOM 272 CE1 TYR A 248 3.661 0.675 -3.253 1.00 15.00 C ATOM 273 CE2 TYR A 248 4.922 -0.632 -1.708 1.00 15.00 C ATOM 274 CZ TYR A 248 4.734 -0.138 -2.977 1.00 15.00 C ATOM 275 OH TYR A 248 5.616 -0.469 -3.976 1.00 15.00 O ATOM 0 H TYR A 248 -0.199 1.446 -1.001 1.00 15.00 H new ATOM 0 HA TYR A 248 1.002 -1.062 -0.134 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.679 1.879 0.058 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.477 0.725 1.107 1.00 15.00 H new ATOM 0 HD1 TYR A 248 1.933 1.639 -2.462 1.00 15.00 H new ATOM 0 HD2 TYR A 248 4.193 -0.702 0.287 1.00 15.00 H new ATOM 0 HE1 TYR A 248 3.513 1.060 -4.251 1.00 15.00 H new ATOM 0 HE2 TYR A 248 5.766 -1.272 -1.497 1.00 15.00 H new ATOM 0 HH TYR A 248 5.838 -1.422 -3.914 1.00 15.00 H new ATOM 285 N ILE A 249 0.063 -1.232 2.123 1.00 15.00 N ATOM 286 CA ILE A 249 -0.421 -1.372 3.481 1.00 15.00 C ATOM 287 C ILE A 249 0.736 -1.199 4.462 1.00 15.00 C ATOM 288 O ILE A 249 1.600 -2.070 4.587 1.00 15.00 O ATOM 289 CB ILE A 249 -1.117 -2.738 3.699 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.239 -3.892 3.201 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.464 -2.758 2.994 1.00 15.00 C ATOM 292 CD1 ILE A 249 -0.845 -5.261 3.424 1.00 15.00 C ATOM 0 H ILE A 249 0.368 -2.105 1.692 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.164 -0.595 3.659 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.274 -2.872 4.769 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.049 -3.758 2.136 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.726 -3.846 3.705 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -2.944 -3.723 3.154 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.097 -1.967 3.396 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.318 -2.598 1.926 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -0.166 -6.025 3.046 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.009 -5.417 4.490 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -1.797 -5.328 2.897 1.00 15.00 H new ATOM 304 N ASN A 250 0.762 -0.063 5.145 1.00 15.00 N ATOM 305 CA ASN A 250 1.852 0.236 6.058 1.00 15.00 C ATOM 306 C ASN A 250 1.505 -0.293 7.458 1.00 15.00 C ATOM 307 O ASN A 250 0.659 0.296 8.136 1.00 15.00 O ATOM 308 CB ASN A 250 2.109 1.748 6.109 1.00 15.00 C ATOM 309 CG ASN A 250 3.356 2.127 6.896 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.715 1.490 7.886 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.029 3.180 6.454 1.00 15.00 N ATOM 0 H ASN A 250 0.046 0.661 5.084 1.00 15.00 H new ATOM 0 HA ASN A 250 2.760 -0.252 5.703 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.202 2.127 5.091 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.245 2.240 6.554 1.00 15.00 H new ATOM 0 HD21 ASN A 250 4.873 3.486 6.938 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.703 3.685 5.630 1.00 15.00 H new ATOM 318 N HIS A 251 2.132 -1.408 7.886 1.00 15.00 N ATOM 319 CA HIS A 251 1.775 -2.057 9.139 1.00 15.00 C ATOM 320 C HIS A 251 2.308 -1.289 10.340 1.00 15.00 C ATOM 321 O HIS A 251 1.759 -1.385 11.439 1.00 15.00 O ATOM 322 CB HIS A 251 2.309 -3.494 9.176 1.00 15.00 C ATOM 323 CG HIS A 251 1.614 -4.447 8.246 1.00 15.00 C ATOM 324 ND1 HIS A 251 0.434 -5.099 8.371 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 2.140 -4.850 7.034 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 0.270 -5.875 7.252 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 1.313 -5.705 6.461 1.00 15.00 N flip ATOM 0 H HIS A 251 2.885 -1.868 7.375 1.00 15.00 H new ATOM 0 HA HIS A 251 0.686 -2.072 9.194 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.371 -3.479 8.931 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.222 -3.873 10.194 1.00 15.00 H new ATOM 0 HD2 HIS A 251 3.080 -4.518 6.620 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -0.573 -6.519 7.051 1.00 15.00 H new ATOM 0 HE2 HIS A 251 1.456 -6.158 5.558 1.00 15.00 H new ATOM 336 N LYS A 252 3.382 -0.539 10.136 1.00 15.00 N ATOM 337 CA LYS A 252 4.012 0.193 11.230 1.00 15.00 C ATOM 338 C LYS A 252 3.322 1.530 11.480 1.00 15.00 C ATOM 339 O LYS A 252 3.411 2.088 12.572 1.00 15.00 O ATOM 340 CB LYS A 252 5.504 0.428 10.961 1.00 15.00 C ATOM 341 CG LYS A 252 6.394 -0.794 11.164 1.00 15.00 C ATOM 342 CD LYS A 252 6.267 -1.814 10.040 1.00 15.00 C ATOM 343 CE LYS A 252 7.252 -2.956 10.232 1.00 15.00 C ATOM 344 NZ LYS A 252 7.254 -3.904 9.088 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.834 -0.421 9.229 1.00 15.00 H new ATOM 0 HA LYS A 252 3.908 -0.426 12.121 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.622 0.779 9.936 1.00 15.00 H new ATOM 0 HB3 LYS A 252 5.854 1.227 11.614 1.00 15.00 H new ATOM 0 HG2 LYS A 252 7.433 -0.472 11.240 1.00 15.00 H new ATOM 0 HG3 LYS A 252 6.138 -1.270 12.110 1.00 15.00 H new ATOM 0 HD2 LYS A 252 5.250 -2.206 10.012 1.00 15.00 H new ATOM 0 HD3 LYS A 252 6.448 -1.329 9.081 1.00 15.00 H new ATOM 0 HE2 LYS A 252 8.254 -2.549 10.364 1.00 15.00 H new ATOM 0 HE3 LYS A 252 7.004 -3.495 11.146 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 7.917 -4.682 9.283 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 6.297 -4.289 8.955 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 7.550 -3.405 8.224 1.00 15.00 H new ATOM 358 N ASN A 253 2.658 2.057 10.463 1.00 15.00 N ATOM 359 CA ASN A 253 2.014 3.361 10.576 1.00 15.00 C ATOM 360 C ASN A 253 0.501 3.262 10.409 1.00 15.00 C ATOM 361 O ASN A 253 -0.204 4.265 10.523 1.00 15.00 O ATOM 362 CB ASN A 253 2.600 4.331 9.548 1.00 15.00 C ATOM 363 CG ASN A 253 4.064 4.648 9.810 1.00 15.00 C ATOM 364 OD1 ASN A 253 4.956 3.825 9.279 1.00 15.00 O flip ATOM 365 ND2 ASN A 253 4.388 5.616 10.497 1.00 15.00 N flip ATOM 0 H ASN A 253 2.550 1.607 9.554 1.00 15.00 H new ATOM 0 HA ASN A 253 2.209 3.740 11.579 1.00 15.00 H new ATOM 0 HB2 ASN A 253 2.498 3.903 8.551 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.024 5.257 9.558 1.00 15.00 H new ATOM 0 HD21 ASN A 253 3.671 6.227 10.888 1.00 15.00 H new ATOM 0 HD22 ASN A 253 5.374 5.808 10.675 1.00 15.00 H new ATOM 372 N LYS A 254 0.014 2.053 10.121 1.00 15.00 N ATOM 373 CA LYS A 254 -1.423 1.777 10.046 1.00 15.00 C ATOM 374 C LYS A 254 -2.090 2.615 8.948 1.00 15.00 C ATOM 375 O LYS A 254 -3.288 2.897 9.007 1.00 15.00 O ATOM 376 CB LYS A 254 -2.068 2.079 11.404 1.00 15.00 C ATOM 377 CG LYS A 254 -3.291 1.231 11.721 1.00 15.00 C ATOM 378 CD LYS A 254 -3.990 1.705 12.987 1.00 15.00 C ATOM 379 CE LYS A 254 -3.033 1.819 14.167 1.00 15.00 C ATOM 380 NZ LYS A 254 -2.393 0.520 14.503 1.00 15.00 N1+ ATOM 0 H LYS A 254 0.602 1.241 9.934 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.564 0.725 9.797 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.325 1.930 12.187 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -2.353 3.131 11.431 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -3.988 1.270 10.884 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -2.992 0.190 11.838 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -4.453 2.674 12.803 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -4.792 1.011 13.238 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -2.261 2.553 13.936 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -3.575 2.190 15.037 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -1.790 0.637 15.343 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -3.128 -0.189 14.700 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -1.812 0.202 13.701 1.00 15.00 H new ATOM 394 N THR A 255 -1.334 2.951 7.911 1.00 15.00 N ATOM 395 CA THR A 255 -1.813 3.905 6.914 1.00 15.00 C ATOM 396 C THR A 255 -1.592 3.390 5.485 1.00 15.00 C ATOM 397 O THR A 255 -0.670 2.613 5.237 1.00 15.00 O ATOM 398 CB THR A 255 -1.147 5.291 7.093 1.00 15.00 C ATOM 399 OG1 THR A 255 -1.815 6.267 6.281 1.00 15.00 O ATOM 400 CG2 THR A 255 0.333 5.248 6.732 1.00 15.00 C ATOM 0 H THR A 255 -0.398 2.584 7.737 1.00 15.00 H new ATOM 0 HA THR A 255 -2.886 4.016 7.072 1.00 15.00 H new ATOM 0 HB THR A 255 -1.233 5.569 8.143 1.00 15.00 H new ATOM 0 HG1 THR A 255 -1.388 7.141 6.402 1.00 15.00 H new ATOM 0 HG21 THR A 255 0.770 6.237 6.869 1.00 15.00 H new ATOM 0 HG22 THR A 255 0.844 4.533 7.377 1.00 15.00 H new ATOM 0 HG23 THR A 255 0.445 4.943 5.692 1.00 15.00 H new ATOM 408 N THR A 256 -2.461 3.798 4.559 1.00 15.00 N ATOM 409 CA THR A 256 -2.377 3.347 3.177 1.00 15.00 C ATOM 410 C THR A 256 -1.813 4.447 2.272 1.00 15.00 C ATOM 411 O THR A 256 -2.155 5.619 2.420 1.00 15.00 O ATOM 412 CB THR A 256 -3.767 2.942 2.649 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.582 2.459 3.727 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.642 1.855 1.592 1.00 15.00 C ATOM 0 H THR A 256 -3.231 4.441 4.745 1.00 15.00 H new ATOM 0 HA THR A 256 -1.710 2.485 3.159 1.00 15.00 H new ATOM 0 HB THR A 256 -4.232 3.822 2.204 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.354 1.978 3.363 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.634 1.582 1.231 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.042 2.224 0.760 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.160 0.979 2.026 1.00 15.00 H new ATOM 422 N SER A 257 -0.945 4.061 1.349 1.00 15.00 N ATOM 423 CA SER A 257 -0.428 4.976 0.338 1.00 15.00 C ATOM 424 C SER A 257 -0.253 4.208 -0.965 1.00 15.00 C ATOM 425 O SER A 257 0.359 3.153 -0.968 1.00 15.00 O ATOM 426 CB SER A 257 0.902 5.581 0.797 1.00 15.00 C ATOM 427 OG SER A 257 1.313 6.628 -0.066 1.00 15.00 O ATOM 0 H SER A 257 -0.580 3.111 1.278 1.00 15.00 H new ATOM 0 HA SER A 257 -1.129 5.797 0.185 1.00 15.00 H new ATOM 0 HB2 SER A 257 0.800 5.962 1.813 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.668 4.806 0.823 1.00 15.00 H new ATOM 0 HG SER A 257 2.164 6.998 0.250 1.00 15.00 H new ATOM 433 N TRP A 258 -0.760 4.746 -2.066 1.00 15.00 N ATOM 434 CA TRP A 258 -0.882 3.984 -3.313 1.00 15.00 C ATOM 435 C TRP A 258 0.455 3.465 -3.851 1.00 15.00 C ATOM 436 O TRP A 258 0.622 2.265 -4.057 1.00 15.00 O ATOM 437 CB TRP A 258 -1.547 4.830 -4.403 1.00 15.00 C ATOM 438 CG TRP A 258 -3.001 5.122 -4.176 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.551 6.325 -3.842 1.00 15.00 C ATOM 440 CD2 TRP A 258 -4.092 4.199 -4.284 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.915 6.206 -3.744 1.00 15.00 N ATOM 442 CE2 TRP A 258 -5.271 4.913 -4.009 1.00 15.00 C ATOM 443 CE3 TRP A 258 -4.188 2.840 -4.590 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.528 4.312 -4.033 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.435 2.246 -4.610 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.590 2.982 -4.334 1.00 15.00 C ATOM 0 H TRP A 258 -1.095 5.707 -2.126 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.497 3.120 -3.062 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -1.010 5.775 -4.487 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.439 4.316 -5.358 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -2.995 7.237 -3.679 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.560 6.961 -3.511 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -3.302 2.263 -4.808 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.422 4.879 -3.821 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.519 1.195 -4.843 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.551 2.489 -4.359 1.00 15.00 H new ATOM 457 N LEU A 259 1.402 4.362 -4.083 1.00 15.00 N ATOM 458 CA LEU A 259 2.581 4.020 -4.871 1.00 15.00 C ATOM 459 C LEU A 259 3.901 4.171 -4.131 1.00 15.00 C ATOM 460 O LEU A 259 4.001 4.878 -3.125 1.00 15.00 O ATOM 461 CB LEU A 259 2.601 4.786 -6.186 1.00 15.00 C ATOM 462 CG LEU A 259 1.786 4.120 -7.294 1.00 15.00 C ATOM 463 CD1 LEU A 259 1.926 4.889 -8.595 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.228 2.668 -7.471 1.00 15.00 C ATOM 0 H LEU A 259 1.380 5.323 -3.742 1.00 15.00 H new ATOM 0 HA LEU A 259 2.488 2.954 -5.078 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.216 5.791 -6.017 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.633 4.892 -6.519 1.00 15.00 H new ATOM 0 HG LEU A 259 0.734 4.129 -7.009 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.339 4.400 -9.372 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.566 5.908 -8.456 1.00 15.00 H new ATOM 0 HD13 LEU A 259 2.974 4.912 -8.893 1.00 15.00 H new ATOM 0 HD21 LEU A 259 1.641 2.203 -8.263 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.284 2.639 -7.738 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.074 2.125 -6.539 1.00 15.00 H new ATOM 476 N ASP A 260 4.910 3.492 -4.684 1.00 15.00 N ATOM 477 CA ASP A 260 6.219 3.308 -4.056 1.00 15.00 C ATOM 478 C ASP A 260 6.905 4.643 -3.774 1.00 15.00 C ATOM 479 O ASP A 260 7.250 5.396 -4.686 1.00 15.00 O ATOM 480 CB ASP A 260 7.099 2.466 -4.993 1.00 15.00 C ATOM 481 CG ASP A 260 8.440 2.061 -4.398 1.00 15.00 C ATOM 482 OD1 ASP A 260 9.078 2.885 -3.712 1.00 15.00 O ATOM 483 OD2 ASP A 260 8.863 0.911 -4.640 1.00 15.00 O1- ATOM 0 H ASP A 260 4.837 3.047 -5.599 1.00 15.00 H new ATOM 0 HA ASP A 260 6.077 2.803 -3.101 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.553 1.566 -5.274 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.277 3.029 -5.909 1.00 15.00 H new ATOM 488 N PRO A 261 7.086 4.945 -2.480 1.00 15.00 N ATOM 489 CA PRO A 261 7.718 6.177 -2.016 1.00 15.00 C ATOM 490 C PRO A 261 9.244 6.137 -2.075 1.00 15.00 C ATOM 491 O PRO A 261 9.904 7.176 -2.092 1.00 15.00 O ATOM 492 CB PRO A 261 7.243 6.265 -0.569 1.00 15.00 C ATOM 493 CG PRO A 261 7.116 4.849 -0.137 1.00 15.00 C ATOM 494 CD PRO A 261 6.675 4.086 -1.354 1.00 15.00 C ATOM 0 HA PRO A 261 7.450 7.031 -2.639 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.956 6.808 0.051 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.291 6.791 -0.494 1.00 15.00 H new ATOM 0 HG2 PRO A 261 8.066 4.469 0.240 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.390 4.750 0.670 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.150 3.106 -1.405 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.598 3.918 -1.352 1.00 15.00 H new ATOM 502 N ARG A 262 9.808 4.935 -2.084 1.00 15.00 N ATOM 503 CA ARG A 262 11.250 4.777 -1.995 1.00 15.00 C ATOM 504 C ARG A 262 11.910 5.014 -3.350 1.00 15.00 C ATOM 505 O ARG A 262 13.130 5.118 -3.451 1.00 15.00 O ATOM 506 CB ARG A 262 11.606 3.395 -1.426 1.00 15.00 C ATOM 507 CG ARG A 262 13.096 3.191 -1.160 1.00 15.00 C ATOM 508 CD ARG A 262 13.579 3.977 0.058 1.00 15.00 C ATOM 509 NE ARG A 262 13.447 5.425 -0.114 1.00 15.00 N ATOM 510 CZ ARG A 262 13.681 6.316 0.852 1.00 15.00 C ATOM 511 NH1 ARG A 262 14.097 5.919 2.047 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 13.503 7.611 0.619 1.00 15.00 N ATOM 0 H ARG A 262 9.289 4.060 -2.152 1.00 15.00 H new ATOM 0 HA ARG A 262 11.638 5.530 -1.309 1.00 15.00 H new ATOM 0 HB2 ARG A 262 11.059 3.246 -0.495 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.265 2.629 -2.122 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.294 2.130 -1.007 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.665 3.498 -2.037 1.00 15.00 H new ATOM 0 HD2 ARG A 262 13.010 3.666 0.934 1.00 15.00 H new ATOM 0 HD3 ARG A 262 14.623 3.732 0.252 1.00 15.00 H new ATOM 0 HE ARG A 262 13.159 5.774 -1.028 1.00 15.00 H new ATOM 0 HH11 ARG A 262 14.240 4.926 2.233 1.00 15.00 H new ATOM 0 HH12 ARG A 262 14.274 6.606 2.780 1.00 15.00 H new ATOM 0 HH21 ARG A 262 13.187 7.925 -0.299 1.00 15.00 H new ATOM 0 HH22 ARG A 262 13.682 8.291 1.358 1.00 15.00 H new ATOM 526 N LEU A 263 11.093 5.108 -4.389 1.00 15.00 N ATOM 527 CA LEU A 263 11.582 5.422 -5.726 1.00 15.00 C ATOM 528 C LEU A 263 11.832 6.921 -5.889 1.00 15.00 C ATOM 529 O LEU A 263 12.378 7.354 -6.905 1.00 15.00 O ATOM 530 CB LEU A 263 10.593 4.945 -6.789 1.00 15.00 C ATOM 531 CG LEU A 263 10.396 3.431 -6.869 1.00 15.00 C ATOM 532 CD1 LEU A 263 9.416 3.083 -7.979 1.00 15.00 C ATOM 533 CD2 LEU A 263 11.728 2.728 -7.092 1.00 15.00 C ATOM 0 H LEU A 263 10.084 4.971 -4.332 1.00 15.00 H new ATOM 0 HA LEU A 263 12.529 4.898 -5.859 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.626 5.410 -6.597 1.00 15.00 H new ATOM 0 HB3 LEU A 263 10.931 5.302 -7.762 1.00 15.00 H new ATOM 0 HG LEU A 263 9.983 3.086 -5.921 1.00 15.00 H new ATOM 0 HD11 LEU A 263 9.286 2.002 -8.024 1.00 15.00 H new ATOM 0 HD12 LEU A 263 8.455 3.556 -7.777 1.00 15.00 H new ATOM 0 HD13 LEU A 263 9.804 3.442 -8.932 1.00 15.00 H new ATOM 0 HD21 LEU A 263 11.567 1.651 -7.146 1.00 15.00 H new ATOM 0 HD22 LEU A 263 12.171 3.076 -8.025 1.00 15.00 H new ATOM 0 HD23 LEU A 263 12.401 2.953 -6.265 1.00 15.00 H new ATOM 545 N ASP A 264 11.391 7.709 -4.908 1.00 15.00 N ATOM 546 CA ASP A 264 11.537 9.170 -4.957 1.00 15.00 C ATOM 547 C ASP A 264 12.994 9.620 -5.151 1.00 15.00 C ATOM 548 O ASP A 264 13.258 10.469 -6.001 1.00 15.00 O ATOM 549 CB ASP A 264 10.949 9.825 -3.703 1.00 15.00 C ATOM 550 CG ASP A 264 11.229 11.315 -3.644 1.00 15.00 C ATOM 551 OD1 ASP A 264 10.561 12.079 -4.369 1.00 15.00 O ATOM 552 OD2 ASP A 264 12.111 11.732 -2.859 1.00 15.00 O1- ATOM 0 H ASP A 264 10.929 7.363 -4.067 1.00 15.00 H new ATOM 0 HA ASP A 264 10.977 9.501 -5.832 1.00 15.00 H new ATOM 0 HB2 ASP A 264 9.872 9.659 -3.681 1.00 15.00 H new ATOM 0 HB3 ASP A 264 11.364 9.345 -2.817 1.00 15.00 H new ATOM 557 N PRO A 265 13.949 9.105 -4.346 1.00 15.00 N ATOM 558 CA PRO A 265 15.376 9.409 -4.514 1.00 15.00 C ATOM 559 C PRO A 265 15.897 9.032 -5.897 1.00 15.00 C ATOM 560 O PRO A 265 15.939 9.914 -6.778 1.00 15.00 O ATOM 561 CB PRO A 265 16.068 8.564 -3.434 1.00 15.00 C ATOM 562 CG PRO A 265 15.052 7.564 -3.006 1.00 15.00 C ATOM 563 CD PRO A 265 13.721 8.228 -3.194 1.00 15.00 C ATOM 564 OXT PRO A 265 16.276 7.859 -6.098 1.00 15.00 O ATOM 0 HA PRO A 265 15.567 10.478 -4.419 1.00 15.00 H new ATOM 0 HB2 PRO A 265 16.959 8.075 -3.828 1.00 15.00 H new ATOM 0 HB3 PRO A 265 16.388 9.183 -2.596 1.00 15.00 H new ATOM 0 HG2 PRO A 265 15.123 6.655 -3.603 1.00 15.00 H new ATOM 0 HG3 PRO A 265 15.202 7.275 -1.966 1.00 15.00 H new ATOM 0 HD2 PRO A 265 12.932 7.502 -3.390 1.00 15.00 H new ATOM 0 HD3 PRO A 265 13.423 8.792 -2.310 1.00 15.00 H new ATOM 573 N SER B 206 -8.661 9.174 -5.848 1.00 15.00 N ATOM 574 CA SER B 206 -9.210 8.157 -4.932 1.00 15.00 C ATOM 575 C SER B 206 -8.331 8.010 -3.694 1.00 15.00 C ATOM 576 O SER B 206 -7.122 7.817 -3.806 1.00 15.00 O ATOM 577 CB SER B 206 -9.321 6.823 -5.672 1.00 15.00 C ATOM 578 OG SER B 206 -10.070 6.977 -6.868 1.00 15.00 O ATOM 0 HA SER B 206 -10.199 8.472 -4.601 1.00 15.00 H new ATOM 0 HB2 SER B 206 -8.325 6.447 -5.906 1.00 15.00 H new ATOM 0 HB3 SER B 206 -9.799 6.083 -5.030 1.00 15.00 H new ATOM 0 HG SER B 206 -9.997 7.902 -7.183 1.00 15.00 H new ATOM 586 N PRO B 207 -8.925 8.132 -2.497 1.00 15.00 N ATOM 587 CA PRO B 207 -8.226 7.887 -1.231 1.00 15.00 C ATOM 588 C PRO B 207 -7.983 6.393 -1.022 1.00 15.00 C ATOM 589 O PRO B 207 -8.850 5.577 -1.339 1.00 15.00 O ATOM 590 CB PRO B 207 -9.195 8.427 -0.163 1.00 15.00 C ATOM 591 CG PRO B 207 -10.272 9.147 -0.911 1.00 15.00 C ATOM 592 CD PRO B 207 -10.320 8.526 -2.276 1.00 15.00 C ATOM 0 HA PRO B 207 -7.246 8.363 -1.197 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.610 7.615 0.434 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.682 9.098 0.526 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -11.232 9.047 -0.404 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -10.055 10.213 -0.976 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -10.993 7.669 -2.308 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -10.666 9.232 -3.031 1.00 15.00 H new ATOM 600 N PRO B 208 -6.819 6.006 -0.472 1.00 15.00 N ATOM 601 CA PRO B 208 -6.474 4.603 -0.293 1.00 15.00 C ATOM 602 C PRO B 208 -7.296 3.962 0.819 1.00 15.00 C ATOM 603 O PRO B 208 -7.332 4.463 1.947 1.00 15.00 O ATOM 604 CB PRO B 208 -4.982 4.625 0.069 1.00 15.00 C ATOM 605 CG PRO B 208 -4.536 6.037 -0.135 1.00 15.00 C ATOM 606 CD PRO B 208 -5.760 6.880 0.044 1.00 15.00 C ATOM 0 HA PRO B 208 -6.681 4.012 -1.185 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.825 4.310 1.101 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.416 3.941 -0.563 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.764 6.311 0.584 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -4.109 6.173 -1.129 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.923 7.143 1.089 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.696 7.814 -0.514 1.00 15.00 H new ATOM 614 N PRO B 209 -7.971 2.847 0.495 1.00 15.00 N ATOM 615 CA PRO B 209 -8.841 2.117 1.428 1.00 15.00 C ATOM 616 C PRO B 209 -8.141 1.778 2.744 1.00 15.00 C ATOM 617 O PRO B 209 -6.926 1.563 2.770 1.00 15.00 O ATOM 618 CB PRO B 209 -9.190 0.828 0.663 1.00 15.00 C ATOM 619 CG PRO B 209 -8.255 0.779 -0.496 1.00 15.00 C ATOM 620 CD PRO B 209 -7.939 2.204 -0.824 1.00 15.00 C ATOM 0 HA PRO B 209 -9.709 2.711 1.714 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -9.071 -0.049 1.299 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -10.227 0.840 0.329 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -7.350 0.225 -0.246 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -8.713 0.274 -1.347 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.964 2.304 -1.301 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.673 2.636 -1.504 1.00 15.00 H new ATOM 628 N PRO B 210 -8.914 1.709 3.846 1.00 15.00 N ATOM 629 CA PRO B 210 -8.387 1.416 5.184 1.00 15.00 C ATOM 630 C PRO B 210 -7.472 0.197 5.198 1.00 15.00 C ATOM 631 O PRO B 210 -7.844 -0.881 4.734 1.00 15.00 O ATOM 632 CB PRO B 210 -9.647 1.149 6.009 1.00 15.00 C ATOM 633 CG PRO B 210 -10.709 1.941 5.334 1.00 15.00 C ATOM 634 CD PRO B 210 -10.377 1.914 3.867 1.00 15.00 C ATOM 0 HA PRO B 210 -7.773 2.232 5.566 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -9.893 0.087 6.025 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -9.517 1.462 7.045 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -11.693 1.511 5.519 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -10.732 2.964 5.710 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.902 1.110 3.352 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.659 2.845 3.375 1.00 15.00 H new ATOM 642 N TYR B 211 -6.284 0.380 5.760 1.00 15.00 N ATOM 643 CA TYR B 211 -5.245 -0.647 5.762 1.00 15.00 C ATOM 644 C TYR B 211 -5.617 -1.834 6.659 1.00 15.00 C ATOM 645 O TYR B 211 -4.965 -2.880 6.627 1.00 15.00 O ATOM 646 CB TYR B 211 -3.907 -0.009 6.189 1.00 15.00 C ATOM 647 CG TYR B 211 -3.137 -0.777 7.243 1.00 15.00 C ATOM 648 CD1 TYR B 211 -3.385 -0.573 8.595 1.00 15.00 C ATOM 649 CD2 TYR B 211 -2.170 -1.707 6.889 1.00 15.00 C ATOM 650 CE1 TYR B 211 -2.693 -1.271 9.561 1.00 15.00 C ATOM 651 CE2 TYR B 211 -1.476 -2.412 7.851 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.738 -2.189 9.185 1.00 15.00 C ATOM 653 OH TYR B 211 -1.051 -2.896 10.145 1.00 15.00 O ATOM 0 H TYR B 211 -6.012 1.244 6.228 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.144 -1.049 4.754 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.276 0.099 5.307 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.104 0.995 6.565 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -4.134 0.146 8.894 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -1.957 -1.882 5.845 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -2.899 -1.099 10.607 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -0.730 -3.136 7.559 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.557 -3.628 9.721 1.00 15.00 H new ATOM 663 N SER B 212 -6.681 -1.677 7.439 1.00 15.00 N ATOM 664 CA SER B 212 -7.063 -2.680 8.422 1.00 15.00 C ATOM 665 C SER B 212 -7.349 -4.025 7.759 1.00 15.00 C ATOM 666 O SER B 212 -7.022 -5.077 8.309 1.00 15.00 O ATOM 667 CB SER B 212 -8.288 -2.205 9.203 1.00 15.00 C ATOM 668 OG SER B 212 -8.081 -0.901 9.724 1.00 15.00 O ATOM 0 H SER B 212 -7.294 -0.863 7.408 1.00 15.00 H new ATOM 0 HA SER B 212 -6.229 -2.817 9.110 1.00 15.00 H new ATOM 0 HB2 SER B 212 -9.162 -2.207 8.552 1.00 15.00 H new ATOM 0 HB3 SER B 212 -8.496 -2.898 10.018 1.00 15.00 H new ATOM 0 HG SER B 212 -8.878 -0.616 10.219 1.00 15.00 H new ATOM 674 N ARG B 213 -7.966 -3.999 6.587 1.00 15.00 N ATOM 675 CA ARG B 213 -8.173 -5.218 5.827 1.00 15.00 C ATOM 676 C ARG B 213 -8.194 -4.920 4.335 1.00 15.00 C ATOM 677 O ARG B 213 -8.343 -3.771 3.928 1.00 15.00 O ATOM 678 CB ARG B 213 -9.452 -5.934 6.234 1.00 15.00 C ATOM 679 CG ARG B 213 -9.350 -7.431 6.016 1.00 15.00 C ATOM 680 CD ARG B 213 -8.645 -8.117 7.174 1.00 15.00 C ATOM 681 NE ARG B 213 -9.221 -7.761 8.470 1.00 15.00 N ATOM 682 CZ ARG B 213 -8.622 -8.012 9.629 1.00 15.00 C ATOM 683 NH1 ARG B 213 -7.514 -8.740 9.659 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -9.144 -7.565 10.762 1.00 15.00 N ATOM 0 H ARG B 213 -8.329 -3.154 6.146 1.00 15.00 H new ATOM 0 HA ARG B 213 -7.337 -5.881 6.049 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -9.663 -5.733 7.284 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -10.289 -5.539 5.659 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -10.349 -7.851 5.897 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -8.809 -7.629 5.091 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -8.700 -9.197 7.040 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -7.589 -7.848 7.163 1.00 15.00 H new ATOM 0 HE ARG B 213 -10.129 -7.296 8.485 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -7.121 -9.107 8.792 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -7.054 -8.933 10.549 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -10.010 -7.026 10.747 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -8.680 -7.760 11.649 1.00 15.00 H new ATOM 698 N TYR B 214 -8.069 -5.968 3.532 1.00 15.00 N ATOM 699 CA TYR B 214 -7.861 -5.821 2.099 1.00 15.00 C ATOM 700 C TYR B 214 -9.189 -5.791 1.366 1.00 15.00 C ATOM 701 O TYR B 214 -9.940 -6.772 1.374 1.00 15.00 O ATOM 702 CB TYR B 214 -6.992 -6.969 1.565 1.00 15.00 C ATOM 703 CG TYR B 214 -5.894 -7.379 2.521 1.00 15.00 C ATOM 704 CD1 TYR B 214 -5.334 -6.457 3.388 1.00 15.00 C ATOM 705 CD2 TYR B 214 -5.446 -8.691 2.580 1.00 15.00 C ATOM 706 CE1 TYR B 214 -4.368 -6.819 4.286 1.00 15.00 C ATOM 707 CE2 TYR B 214 -4.463 -9.063 3.478 1.00 15.00 C ATOM 708 CZ TYR B 214 -3.928 -8.123 4.332 1.00 15.00 C ATOM 709 OH TYR B 214 -2.959 -8.489 5.238 1.00 15.00 O ATOM 0 H TYR B 214 -8.109 -6.936 3.852 1.00 15.00 H new ATOM 0 HA TYR B 214 -7.346 -4.877 1.924 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -7.626 -7.831 1.359 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -6.546 -6.668 0.617 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -5.667 -5.430 3.355 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -5.870 -9.430 1.917 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -3.951 -6.083 4.958 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -4.116 -10.085 3.510 1.00 15.00 H new ATOM 0 HH TYR B 214 -2.763 -9.444 5.140 1.00 15.00 H new ATOM 719 N PRO B 215 -9.507 -4.655 0.748 1.00 15.00 N ATOM 720 CA PRO B 215 -10.709 -4.510 -0.060 1.00 15.00 C ATOM 721 C PRO B 215 -10.570 -5.229 -1.394 1.00 15.00 C ATOM 722 O PRO B 215 -9.697 -4.905 -2.198 1.00 15.00 O ATOM 723 CB PRO B 215 -10.811 -2.998 -0.270 1.00 15.00 C ATOM 724 CG PRO B 215 -9.401 -2.521 -0.201 1.00 15.00 C ATOM 725 CD PRO B 215 -8.713 -3.413 0.793 1.00 15.00 C ATOM 0 HA PRO B 215 -11.590 -4.941 0.415 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -11.265 -2.760 -1.232 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.427 -2.530 0.498 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.920 -2.580 -1.177 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.356 -1.478 0.113 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.673 -3.591 0.520 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.710 -2.975 1.791 1.00 15.00 H new