USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 469 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 71 HIS : no HD1:sc= -0.749 X(o=-1.1,f=-1.3) USER MOD Set 1.2: A 72 MET CE :methyl 160:sc= -0.336 (180deg=-1.07) USER MOD Set 2.1: A 34 TYR OH : rot 105:sc= 0.495 USER MOD Set 2.2: A 69 HIS :FLIP no HE2:sc= 0.0298 F(o=-1.2,f=0.52) USER MOD Set 3.1: A 47 GLN : amide:sc= 0.287 K(o=-0.0069,f=-1.1) USER MOD Set 3.2: A 56 GLN : amide:sc= -0.294 K(o=-0.0069,f=-4.2!) USER MOD Single : A 14 TYR OH : rot -149:sc= 1.12 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -97:sc= 0.217 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.337 F(o=-6.2!,f=-0.34) USER MOD Single : A 26 MET CE :methyl 133:sc= -0.405 (180deg=-0.852) USER MOD Single : A 30 MET CE :methyl -150:sc= -1.84 (180deg=-4.53) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 146:sc= 1.27 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc=-0.00793 USER MOD Single : A 66 TYR OH : rot -137:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 4.216 6.655 -9.824 1.00 0.00 N ATOM 145 CA TYR A 14 5.118 5.652 -9.303 1.00 0.00 C ATOM 146 C TYR A 14 5.485 5.971 -7.858 1.00 0.00 C ATOM 147 O TYR A 14 5.402 5.106 -6.987 1.00 0.00 O ATOM 148 CB TYR A 14 6.376 5.582 -10.174 1.00 0.00 C ATOM 149 CG TYR A 14 7.365 4.524 -9.751 1.00 0.00 C ATOM 150 CD1 TYR A 14 7.090 3.184 -9.981 1.00 0.00 C ATOM 151 CD2 TYR A 14 8.555 4.861 -9.135 1.00 0.00 C ATOM 152 CE1 TYR A 14 7.984 2.205 -9.609 1.00 0.00 C ATOM 153 CE2 TYR A 14 9.455 3.896 -8.759 1.00 0.00 C ATOM 154 CZ TYR A 14 9.162 2.567 -9.002 1.00 0.00 C ATOM 155 OH TYR A 14 10.057 1.594 -8.605 1.00 0.00 O ATOM 0 HA TYR A 14 4.622 4.682 -9.324 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.079 5.394 -11.206 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.871 6.553 -10.156 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.162 2.905 -10.458 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.780 5.900 -8.947 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.762 1.164 -9.792 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.382 4.172 -8.278 1.00 0.00 H new ATOM 0 HH TYR A 14 10.543 1.901 -7.812 1.00 0.00 H new ATOM 165 N ALA A 15 5.896 7.205 -7.626 1.00 0.00 N ATOM 166 CA ALA A 15 6.215 7.691 -6.304 1.00 0.00 C ATOM 167 C ALA A 15 5.038 7.554 -5.349 1.00 0.00 C ATOM 168 O ALA A 15 5.212 7.323 -4.153 1.00 0.00 O ATOM 169 CB ALA A 15 6.676 9.131 -6.388 1.00 0.00 C ATOM 0 H ALA A 15 6.018 7.902 -8.361 1.00 0.00 H new ATOM 0 HA ALA A 15 7.022 7.078 -5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.916 9.495 -5.389 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.562 9.193 -7.019 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.882 9.743 -6.816 1.00 0.00 H new ATOM 175 N LEU A 16 3.827 7.695 -5.881 1.00 0.00 N ATOM 176 CA LEU A 16 2.622 7.551 -5.078 1.00 0.00 C ATOM 177 C LEU A 16 2.397 6.086 -4.750 1.00 0.00 C ATOM 178 O LEU A 16 2.040 5.736 -3.620 1.00 0.00 O ATOM 179 CB LEU A 16 1.414 8.127 -5.824 1.00 0.00 C ATOM 180 CG LEU A 16 0.090 8.009 -5.061 1.00 0.00 C ATOM 181 CD1 LEU A 16 0.129 8.829 -3.781 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.063 8.457 -5.955 1.00 0.00 C ATOM 0 H LEU A 16 3.657 7.909 -6.864 1.00 0.00 H new ATOM 0 HA LEU A 16 2.745 8.105 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.603 9.178 -6.041 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.315 7.616 -6.782 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.064 6.966 -4.784 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.821 8.730 -3.256 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.935 8.468 -3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.301 9.877 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.002 8.371 -5.408 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.910 9.494 -6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.101 7.826 -6.843 1.00 0.00 H new ATOM 194 N TYR A 17 2.630 5.234 -5.737 1.00 0.00 N ATOM 195 CA TYR A 17 2.492 3.790 -5.577 1.00 0.00 C ATOM 196 C TYR A 17 3.417 3.274 -4.481 1.00 0.00 C ATOM 197 O TYR A 17 2.972 2.595 -3.556 1.00 0.00 O ATOM 198 CB TYR A 17 2.796 3.093 -6.901 1.00 0.00 C ATOM 199 CG TYR A 17 2.685 1.590 -6.845 1.00 0.00 C ATOM 200 CD1 TYR A 17 1.457 0.973 -6.676 1.00 0.00 C ATOM 201 CD2 TYR A 17 3.818 0.784 -6.973 1.00 0.00 C ATOM 202 CE1 TYR A 17 1.355 -0.405 -6.635 1.00 0.00 C ATOM 203 CE2 TYR A 17 3.717 -0.590 -6.929 1.00 0.00 C ATOM 204 CZ TYR A 17 2.476 -1.180 -6.757 1.00 0.00 C ATOM 205 OH TYR A 17 2.352 -2.542 -6.727 1.00 0.00 O ATOM 0 H TYR A 17 2.920 5.522 -6.672 1.00 0.00 H new ATOM 0 HA TYR A 17 1.466 3.568 -5.283 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.113 3.469 -7.663 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.804 3.361 -7.217 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.567 1.576 -6.575 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.786 1.243 -7.108 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.389 -0.871 -6.506 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.601 -1.203 -7.028 1.00 0.00 H new ATOM 0 HH TYR A 17 3.236 -2.953 -6.827 1.00 0.00 H new ATOM 215 N VAL A 18 4.700 3.606 -4.606 1.00 0.00 N ATOM 216 CA VAL A 18 5.708 3.162 -3.631 1.00 0.00 C ATOM 217 C VAL A 18 5.428 3.716 -2.229 1.00 0.00 C ATOM 218 O VAL A 18 5.627 3.011 -1.239 1.00 0.00 O ATOM 219 CB VAL A 18 7.152 3.525 -4.075 1.00 0.00 C ATOM 220 CG1 VAL A 18 7.471 2.860 -5.409 1.00 0.00 C ATOM 221 CG2 VAL A 18 7.354 5.027 -4.151 1.00 0.00 C ATOM 0 H VAL A 18 5.070 4.177 -5.366 1.00 0.00 H new ATOM 0 HA VAL A 18 5.633 2.075 -3.590 1.00 0.00 H new ATOM 0 HB VAL A 18 7.844 3.148 -3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.485 3.120 -5.712 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.390 1.778 -5.305 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.766 3.205 -6.165 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.376 5.241 -4.465 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.656 5.452 -4.873 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.175 5.468 -3.170 1.00 0.00 H new ATOM 231 N ARG A 19 4.963 4.965 -2.160 1.00 0.00 N ATOM 232 CA ARG A 19 4.604 5.597 -0.894 1.00 0.00 C ATOM 233 C ARG A 19 3.633 4.740 -0.087 1.00 0.00 C ATOM 234 O ARG A 19 3.874 4.435 1.090 1.00 0.00 O ATOM 235 CB ARG A 19 3.968 6.980 -1.149 1.00 0.00 C ATOM 236 CG ARG A 19 3.514 7.667 0.128 1.00 0.00 C ATOM 237 CD ARG A 19 2.711 8.908 -0.179 1.00 0.00 C ATOM 238 NE ARG A 19 3.482 9.947 -0.860 1.00 0.00 N ATOM 239 CZ ARG A 19 2.992 11.135 -1.222 1.00 0.00 C ATOM 240 NH1 ARG A 19 1.714 11.402 -1.009 1.00 0.00 N ATOM 241 NH2 ARG A 19 3.774 12.020 -1.815 1.00 0.00 N ATOM 0 H ARG A 19 4.826 5.562 -2.976 1.00 0.00 H new ATOM 0 HA ARG A 19 5.522 5.710 -0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.689 7.617 -1.662 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.114 6.864 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.912 6.978 0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.383 7.932 0.731 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.857 8.635 -0.799 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.313 9.313 0.751 1.00 0.00 H new ATOM 0 HE ARG A 19 4.460 9.751 -1.073 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.113 10.703 -0.572 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.330 12.307 -1.282 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.752 11.796 -1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.399 12.927 -2.091 1.00 0.00 H new ATOM 255 N ASP A 20 2.543 4.323 -0.720 1.00 0.00 N ATOM 256 CA ASP A 20 1.485 3.594 -0.029 1.00 0.00 C ATOM 257 C ASP A 20 1.839 2.127 0.166 1.00 0.00 C ATOM 258 O ASP A 20 1.357 1.505 1.127 1.00 0.00 O ATOM 259 CB ASP A 20 0.167 3.703 -0.813 1.00 0.00 C ATOM 260 CG ASP A 20 -0.460 5.081 -0.715 1.00 0.00 C ATOM 261 OD1 ASP A 20 -0.964 5.433 0.378 1.00 0.00 O ATOM 262 OD2 ASP A 20 -0.455 5.817 -1.716 1.00 0.00 O ATOM 0 H ASP A 20 2.368 4.477 -1.713 1.00 0.00 H new ATOM 0 HA ASP A 20 1.369 4.047 0.956 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.352 3.466 -1.861 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.537 2.960 -0.437 1.00 0.00 H new ATOM 267 N THR A 21 2.671 1.578 -0.693 1.00 0.00 N ATOM 268 CA THR A 21 3.011 0.170 -0.628 1.00 0.00 C ATOM 269 C THR A 21 4.097 -0.101 0.388 1.00 0.00 C ATOM 270 O THR A 21 4.086 -1.138 1.059 1.00 0.00 O ATOM 271 CB THR A 21 3.449 -0.369 -2.008 1.00 0.00 C ATOM 272 OG1 THR A 21 4.340 0.546 -2.627 1.00 0.00 O ATOM 273 CG2 THR A 21 2.249 -0.627 -2.896 1.00 0.00 C ATOM 0 H THR A 21 3.128 2.088 -1.449 1.00 0.00 H new ATOM 0 HA THR A 21 2.107 -0.352 -0.315 1.00 0.00 H new ATOM 0 HB THR A 21 3.965 -1.318 -1.859 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.843 1.116 -3.250 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.585 -1.006 -3.861 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.599 -1.363 -2.424 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.698 0.302 -3.043 1.00 0.00 H new ATOM 281 N LEU A 22 5.047 0.819 0.509 1.00 0.00 N ATOM 282 CA LEU A 22 6.143 0.640 1.447 1.00 0.00 C ATOM 283 C LEU A 22 5.773 1.045 2.864 1.00 0.00 C ATOM 284 O LEU A 22 5.663 2.226 3.209 1.00 0.00 O ATOM 285 CB LEU A 22 7.380 1.399 0.978 1.00 0.00 C ATOM 286 CG LEU A 22 8.150 0.724 -0.172 1.00 0.00 C ATOM 287 CD1 LEU A 22 9.369 1.539 -0.563 1.00 0.00 C ATOM 288 CD2 LEU A 22 8.572 -0.692 0.251 1.00 0.00 C ATOM 0 H LEU A 22 5.079 1.687 -0.026 1.00 0.00 H new ATOM 0 HA LEU A 22 6.367 -0.426 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.078 2.397 0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.055 1.525 1.824 1.00 0.00 H new ATOM 0 HG LEU A 22 7.494 0.663 -1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.895 1.040 -1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.055 2.531 -0.888 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.035 1.633 0.295 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.117 -1.168 -0.564 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.213 -0.633 1.130 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.685 -1.281 0.487 1.00 0.00 H new ATOM 300 N GLN A 23 5.534 0.021 3.678 1.00 0.00 N ATOM 301 CA GLN A 23 5.331 0.198 5.101 1.00 0.00 C ATOM 302 C GLN A 23 6.670 0.114 5.849 1.00 0.00 C ATOM 303 O GLN A 23 7.628 -0.483 5.351 1.00 0.00 O ATOM 304 CB GLN A 23 4.365 -0.866 5.634 1.00 0.00 C ATOM 305 CG GLN A 23 2.933 -0.395 5.800 1.00 0.00 C ATOM 306 CD GLN A 23 2.130 -0.354 4.504 1.00 0.00 C ATOM 307 OE1 GLN A 23 2.780 -0.093 3.399 1.00 0.00 O flip ATOM 308 NE2 GLN A 23 0.910 -0.547 4.524 1.00 0.00 N flip ATOM 0 H GLN A 23 5.477 -0.948 3.366 1.00 0.00 H new ATOM 0 HA GLN A 23 4.899 1.185 5.268 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.376 -1.720 4.956 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.731 -1.219 6.598 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.426 -1.053 6.507 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.940 0.602 6.241 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.440 -0.748 5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.373 -0.506 3.658 1.00 0.00 H new ATOM 317 N PRO A 24 6.737 0.711 7.052 1.00 0.00 N ATOM 318 CA PRO A 24 7.924 0.613 7.905 1.00 0.00 C ATOM 319 C PRO A 24 8.346 -0.836 8.128 1.00 0.00 C ATOM 320 O PRO A 24 7.559 -1.660 8.610 1.00 0.00 O ATOM 321 CB PRO A 24 7.464 1.246 9.212 1.00 0.00 C ATOM 322 CG PRO A 24 6.347 2.160 8.839 1.00 0.00 C ATOM 323 CD PRO A 24 5.669 1.523 7.653 1.00 0.00 C ATOM 0 HA PRO A 24 8.795 1.100 7.465 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.131 0.487 9.920 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.276 1.793 9.690 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.650 2.283 9.668 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.722 3.152 8.588 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.820 0.911 7.956 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.291 2.271 6.956 1.00 0.00 H new ATOM 331 N GLY A 25 9.578 -1.150 7.766 1.00 0.00 N ATOM 332 CA GLY A 25 10.072 -2.499 7.930 1.00 0.00 C ATOM 333 C GLY A 25 10.138 -3.247 6.613 1.00 0.00 C ATOM 334 O GLY A 25 10.692 -4.354 6.537 1.00 0.00 O ATOM 0 H GLY A 25 10.246 -0.494 7.361 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.065 -2.469 8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.426 -3.040 8.621 1.00 0.00 H new ATOM 338 N MET A 26 9.545 -2.679 5.574 1.00 0.00 N ATOM 339 CA MET A 26 9.568 -3.302 4.258 1.00 0.00 C ATOM 340 C MET A 26 10.858 -2.952 3.514 1.00 0.00 C ATOM 341 O MET A 26 11.341 -1.823 3.570 1.00 0.00 O ATOM 342 CB MET A 26 8.333 -2.891 3.457 1.00 0.00 C ATOM 343 CG MET A 26 7.046 -3.439 4.049 1.00 0.00 C ATOM 344 SD MET A 26 5.568 -2.938 3.157 1.00 0.00 S ATOM 345 CE MET A 26 5.883 -3.606 1.542 1.00 0.00 C ATOM 0 H MET A 26 9.044 -1.792 5.615 1.00 0.00 H new ATOM 0 HA MET A 26 9.545 -4.385 4.383 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.276 -1.803 3.416 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.436 -3.243 2.431 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.099 -4.528 4.064 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.964 -3.109 5.085 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.996 -4.131 1.186 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.126 -2.796 0.854 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.720 -4.302 1.593 1.00 0.00 H new ATOM 355 N ARG A 27 11.420 -3.943 2.843 1.00 0.00 N ATOM 356 CA ARG A 27 12.709 -3.781 2.167 1.00 0.00 C ATOM 357 C ARG A 27 12.554 -3.126 0.801 1.00 0.00 C ATOM 358 O ARG A 27 11.559 -3.292 0.107 1.00 0.00 O ATOM 359 CB ARG A 27 13.451 -5.115 2.040 1.00 0.00 C ATOM 360 CG ARG A 27 13.712 -5.772 3.388 1.00 0.00 C ATOM 361 CD ARG A 27 14.867 -6.762 3.343 1.00 0.00 C ATOM 362 NE ARG A 27 14.761 -7.743 2.267 1.00 0.00 N ATOM 363 CZ ARG A 27 15.221 -8.992 2.350 1.00 0.00 C ATOM 364 NH1 ARG A 27 15.691 -9.446 3.509 1.00 0.00 N ATOM 365 NH2 ARG A 27 15.217 -9.805 1.286 1.00 0.00 N ATOM 0 H ARG A 27 11.008 -4.871 2.748 1.00 0.00 H new ATOM 0 HA ARG A 27 13.308 -3.117 2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 27 12.868 -5.793 1.417 1.00 0.00 H new ATOM 0 HB3 ARG A 27 14.400 -4.951 1.530 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.928 -5.001 4.128 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.810 -6.287 3.718 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.801 -6.211 3.229 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.921 -7.287 4.297 1.00 0.00 H new ATOM 0 HE ARG A 27 14.308 -7.456 1.400 1.00 0.00 H new ATOM 0 HH11 ARG A 27 15.698 -8.839 4.329 1.00 0.00 H new ATOM 0 HH12 ARG A 27 16.044 -10.401 3.577 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.858 -9.472 0.391 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.573 -10.757 1.370 1.00 0.00 H new ATOM 379 N VAL A 28 13.586 -2.388 0.431 1.00 0.00 N ATOM 380 CA VAL A 28 13.552 -1.551 -0.749 1.00 0.00 C ATOM 381 C VAL A 28 14.794 -1.775 -1.619 1.00 0.00 C ATOM 382 O VAL A 28 15.830 -2.238 -1.151 1.00 0.00 O ATOM 383 CB VAL A 28 13.487 -0.065 -0.350 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.218 0.224 0.440 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.712 0.309 0.457 1.00 0.00 C ATOM 0 H VAL A 28 14.469 -2.354 0.941 1.00 0.00 H new ATOM 0 HA VAL A 28 12.663 -1.821 -1.319 1.00 0.00 H new ATOM 0 HB VAL A 28 13.467 0.539 -1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.191 1.279 0.712 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.347 -0.015 -0.170 1.00 0.00 H new ATOM 0 HG13 VAL A 28 12.206 -0.384 1.344 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.657 1.362 0.735 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.754 -0.302 1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.607 0.137 -0.140 1.00 0.00 H new ATOM 395 N ARG A 29 14.656 -1.422 -2.881 1.00 0.00 N ATOM 396 CA ARG A 29 15.773 -1.465 -3.823 1.00 0.00 C ATOM 397 C ARG A 29 15.959 -0.091 -4.458 1.00 0.00 C ATOM 398 O ARG A 29 14.977 0.564 -4.843 1.00 0.00 O ATOM 399 CB ARG A 29 15.515 -2.517 -4.897 1.00 0.00 C ATOM 400 CG ARG A 29 16.610 -2.593 -5.943 1.00 0.00 C ATOM 401 CD ARG A 29 16.299 -3.615 -7.013 1.00 0.00 C ATOM 402 NE ARG A 29 16.277 -4.957 -6.465 1.00 0.00 N ATOM 403 CZ ARG A 29 15.834 -6.027 -7.136 1.00 0.00 C ATOM 404 NH1 ARG A 29 15.375 -5.894 -8.374 1.00 0.00 N ATOM 405 NH2 ARG A 29 15.878 -7.214 -6.569 1.00 0.00 N ATOM 0 H ARG A 29 13.778 -1.099 -3.287 1.00 0.00 H new ATOM 0 HA ARG A 29 16.684 -1.735 -3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 29 15.409 -3.492 -4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.568 -2.298 -5.389 1.00 0.00 H new ATOM 0 HG2 ARG A 29 16.740 -1.614 -6.404 1.00 0.00 H new ATOM 0 HG3 ARG A 29 17.554 -2.847 -5.462 1.00 0.00 H new ATOM 0 HD2 ARG A 29 15.334 -3.389 -7.466 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.045 -3.555 -7.805 1.00 0.00 H new ATOM 0 HE ARG A 29 16.619 -5.094 -5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.359 -4.975 -8.816 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.038 -6.711 -8.883 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.248 -7.314 -5.624 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.542 -8.034 -7.075 1.00 0.00 H new ATOM 419 N MET A 30 17.203 0.337 -4.562 1.00 0.00 N ATOM 420 CA MET A 30 17.539 1.610 -5.199 1.00 0.00 C ATOM 421 C MET A 30 17.521 1.461 -6.700 1.00 0.00 C ATOM 422 O MET A 30 18.396 0.824 -7.292 1.00 0.00 O ATOM 423 CB MET A 30 18.903 2.089 -4.732 1.00 0.00 C ATOM 424 CG MET A 30 19.206 3.527 -5.100 1.00 0.00 C ATOM 425 SD MET A 30 18.084 4.704 -4.322 1.00 0.00 S ATOM 426 CE MET A 30 18.864 6.235 -4.803 1.00 0.00 C ATOM 0 H MET A 30 18.010 -0.180 -4.212 1.00 0.00 H new ATOM 0 HA MET A 30 16.794 2.352 -4.913 1.00 0.00 H new ATOM 0 HB2 MET A 30 18.965 1.980 -3.649 1.00 0.00 H new ATOM 0 HB3 MET A 30 19.670 1.445 -5.161 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.230 3.763 -4.809 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.148 3.639 -6.183 1.00 0.00 H new ATOM 0 HE1 MET A 30 18.678 6.993 -4.042 1.00 0.00 H new ATOM 0 HE2 MET A 30 19.938 6.080 -4.906 1.00 0.00 H new ATOM 0 HE3 MET A 30 18.453 6.569 -5.756 1.00 0.00 H new ATOM 436 N LEU A 31 16.517 2.056 -7.307 1.00 0.00 N ATOM 437 CA LEU A 31 16.256 1.917 -8.728 1.00 0.00 C ATOM 438 C LEU A 31 16.962 3.003 -9.539 1.00 0.00 C ATOM 439 O LEU A 31 16.959 2.976 -10.772 1.00 0.00 O ATOM 440 CB LEU A 31 14.750 1.974 -8.947 1.00 0.00 C ATOM 441 CG LEU A 31 14.316 1.874 -10.405 1.00 0.00 C ATOM 442 CD1 LEU A 31 14.458 0.452 -10.922 1.00 0.00 C ATOM 443 CD2 LEU A 31 12.895 2.373 -10.564 1.00 0.00 C ATOM 0 H LEU A 31 15.850 2.658 -6.824 1.00 0.00 H new ATOM 0 HA LEU A 31 16.649 0.961 -9.073 1.00 0.00 H new ATOM 0 HB2 LEU A 31 14.284 1.164 -8.387 1.00 0.00 H new ATOM 0 HB3 LEU A 31 14.371 2.908 -8.532 1.00 0.00 H new ATOM 0 HG LEU A 31 14.972 2.507 -11.003 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.141 0.410 -11.964 1.00 0.00 H new ATOM 0 HD12 LEU A 31 15.500 0.140 -10.846 1.00 0.00 H new ATOM 0 HD13 LEU A 31 13.835 -0.216 -10.327 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.597 2.296 -11.610 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.226 1.769 -9.951 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.837 3.414 -10.246 1.00 0.00 H new ATOM 455 N ASP A 32 17.573 3.960 -8.852 1.00 0.00 N ATOM 456 CA ASP A 32 18.259 5.060 -9.504 1.00 0.00 C ATOM 457 C ASP A 32 19.574 5.350 -8.791 1.00 0.00 C ATOM 458 O ASP A 32 19.692 5.094 -7.603 1.00 0.00 O ATOM 459 CB ASP A 32 17.351 6.311 -9.504 1.00 0.00 C ATOM 460 CG ASP A 32 17.835 7.409 -10.399 1.00 0.00 C ATOM 461 OD1 ASP A 32 18.617 8.268 -9.960 1.00 0.00 O ATOM 462 OD2 ASP A 32 17.398 7.454 -11.576 1.00 0.00 O ATOM 0 H ASP A 32 17.605 3.993 -7.833 1.00 0.00 H new ATOM 0 HA ASP A 32 18.481 4.788 -10.536 1.00 0.00 H new ATOM 0 HB2 ASP A 32 16.347 6.020 -9.812 1.00 0.00 H new ATOM 0 HB3 ASP A 32 17.274 6.692 -8.486 1.00 0.00 H new ATOM 467 N ASP A 33 20.562 5.844 -9.504 1.00 0.00 N ATOM 468 CA ASP A 33 21.814 6.232 -8.855 1.00 0.00 C ATOM 469 C ASP A 33 21.683 7.669 -8.351 1.00 0.00 C ATOM 470 O ASP A 33 21.315 8.572 -9.111 1.00 0.00 O ATOM 471 CB ASP A 33 23.021 6.104 -9.800 1.00 0.00 C ATOM 472 CG ASP A 33 23.024 7.104 -10.933 1.00 0.00 C ATOM 473 OD1 ASP A 33 22.300 6.881 -11.922 1.00 0.00 O ATOM 474 OD2 ASP A 33 23.746 8.119 -10.834 1.00 0.00 O ATOM 0 H ASP A 33 20.535 5.988 -10.513 1.00 0.00 H new ATOM 0 HA ASP A 33 21.994 5.554 -8.021 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.937 6.224 -9.221 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.037 5.097 -10.218 1.00 0.00 H new ATOM 479 N TYR A 34 21.966 7.865 -7.075 1.00 0.00 N ATOM 480 CA TYR A 34 21.708 9.169 -6.446 1.00 0.00 C ATOM 481 C TYR A 34 22.678 9.412 -5.308 1.00 0.00 C ATOM 482 O TYR A 34 22.543 8.861 -4.220 1.00 0.00 O ATOM 483 CB TYR A 34 20.264 9.192 -5.935 1.00 0.00 C ATOM 484 CG TYR A 34 19.838 10.531 -5.377 1.00 0.00 C ATOM 485 CD1 TYR A 34 19.867 11.689 -6.149 1.00 0.00 C ATOM 486 CD2 TYR A 34 19.400 10.642 -4.052 1.00 0.00 C ATOM 487 CE1 TYR A 34 19.477 12.909 -5.638 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.010 11.868 -3.539 1.00 0.00 C ATOM 489 CZ TYR A 34 19.047 12.992 -4.332 1.00 0.00 C ATOM 490 OH TYR A 34 18.645 14.193 -3.812 1.00 0.00 O ATOM 0 H TYR A 34 22.367 7.160 -6.456 1.00 0.00 H new ATOM 0 HA TYR A 34 21.850 9.963 -7.179 1.00 0.00 H new ATOM 0 HB2 TYR A 34 19.595 8.919 -6.751 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.150 8.433 -5.161 1.00 0.00 H new ATOM 0 HD1 TYR A 34 20.203 11.630 -7.174 1.00 0.00 H new ATOM 0 HD2 TYR A 34 19.366 9.764 -3.424 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.508 13.793 -6.257 1.00 0.00 H new ATOM 0 HE2 TYR A 34 18.676 11.942 -2.515 1.00 0.00 H new ATOM 0 HH TYR A 34 17.668 14.208 -3.740 1.00 0.00 H new ATOM 500 N GLU A 35 23.714 10.201 -5.612 1.00 0.00 N ATOM 501 CA GLU A 35 24.693 10.621 -4.613 1.00 0.00 C ATOM 502 C GLU A 35 25.396 9.426 -3.969 1.00 0.00 C ATOM 503 O GLU A 35 26.145 8.705 -4.631 1.00 0.00 O ATOM 504 CB GLU A 35 24.018 11.489 -3.559 1.00 0.00 C ATOM 505 CG GLU A 35 23.292 12.693 -4.132 1.00 0.00 C ATOM 506 CD GLU A 35 22.611 13.528 -3.074 1.00 0.00 C ATOM 507 OE1 GLU A 35 21.685 13.017 -2.409 1.00 0.00 O ATOM 508 OE2 GLU A 35 22.993 14.697 -2.879 1.00 0.00 O ATOM 0 H GLU A 35 23.894 10.562 -6.549 1.00 0.00 H new ATOM 0 HA GLU A 35 25.461 11.208 -5.117 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.308 10.880 -3.000 1.00 0.00 H new ATOM 0 HB3 GLU A 35 24.770 11.833 -2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 35 24.003 13.315 -4.676 1.00 0.00 H new ATOM 0 HG3 GLU A 35 22.549 12.353 -4.853 1.00 0.00 H new ATOM 515 N GLU A 36 25.133 9.194 -2.674 1.00 0.00 N ATOM 516 CA GLU A 36 25.798 8.159 -1.924 1.00 0.00 C ATOM 517 C GLU A 36 25.323 6.771 -2.338 1.00 0.00 C ATOM 518 O GLU A 36 26.057 5.790 -2.181 1.00 0.00 O ATOM 519 CB GLU A 36 25.550 8.358 -0.434 1.00 0.00 C ATOM 520 CG GLU A 36 25.852 9.767 0.032 1.00 0.00 C ATOM 521 CD GLU A 36 27.264 10.204 -0.303 1.00 0.00 C ATOM 522 OE1 GLU A 36 28.221 9.600 0.219 1.00 0.00 O ATOM 523 OE2 GLU A 36 27.415 11.160 -1.089 1.00 0.00 O ATOM 0 H GLU A 36 24.452 9.727 -2.133 1.00 0.00 H new ATOM 0 HA GLU A 36 26.865 8.229 -2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 36 24.510 8.122 -0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 36 26.165 7.655 0.128 1.00 0.00 H new ATOM 0 HG2 GLU A 36 25.144 10.457 -0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 36 25.703 9.828 1.110 1.00 0.00 H new ATOM 530 N ILE A 37 24.105 6.694 -2.850 1.00 0.00 N ATOM 531 CA ILE A 37 23.497 5.417 -3.165 1.00 0.00 C ATOM 532 C ILE A 37 23.473 5.234 -4.687 1.00 0.00 C ATOM 533 O ILE A 37 23.448 6.216 -5.431 1.00 0.00 O ATOM 534 CB ILE A 37 22.062 5.325 -2.600 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.026 5.858 -1.174 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.592 3.874 -2.630 1.00 0.00 C ATOM 537 CD1 ILE A 37 22.898 5.104 -0.177 1.00 0.00 C ATOM 0 H ILE A 37 23.520 7.504 -3.055 1.00 0.00 H new ATOM 0 HA ILE A 37 24.088 4.626 -2.704 1.00 0.00 H new ATOM 0 HB ILE A 37 21.395 5.930 -3.215 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.336 6.903 -1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 37 20.995 5.835 -0.821 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.580 3.811 -2.231 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.600 3.510 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.260 3.263 -2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.803 5.561 0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.577 4.063 -0.127 1.00 0.00 H new ATOM 0 HD13 ILE A 37 23.939 5.148 -0.498 1.00 0.00 H new ATOM 549 N SER A 38 23.516 3.990 -5.133 1.00 0.00 N ATOM 550 CA SER A 38 23.556 3.694 -6.557 1.00 0.00 C ATOM 551 C SER A 38 22.546 2.609 -6.894 1.00 0.00 C ATOM 552 O SER A 38 22.054 1.929 -5.993 1.00 0.00 O ATOM 553 CB SER A 38 24.964 3.265 -6.962 1.00 0.00 C ATOM 554 OG SER A 38 25.914 4.258 -6.612 1.00 0.00 O ATOM 0 H SER A 38 23.524 3.167 -4.530 1.00 0.00 H new ATOM 0 HA SER A 38 23.294 4.593 -7.115 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.217 2.325 -6.472 1.00 0.00 H new ATOM 0 HB3 SER A 38 24.999 3.085 -8.036 1.00 0.00 H new ATOM 0 HG SER A 38 26.809 3.963 -6.879 1.00 0.00 H new ATOM 560 N ALA A 39 22.209 2.478 -8.175 1.00 0.00 N ATOM 561 CA ALA A 39 21.235 1.496 -8.601 1.00 0.00 C ATOM 562 C ALA A 39 21.691 0.076 -8.255 1.00 0.00 C ATOM 563 O ALA A 39 22.808 -0.341 -8.588 1.00 0.00 O ATOM 564 CB ALA A 39 20.997 1.636 -10.112 1.00 0.00 C ATOM 0 H ALA A 39 22.600 3.042 -8.930 1.00 0.00 H new ATOM 0 HA ALA A 39 20.300 1.677 -8.070 1.00 0.00 H new ATOM 0 HB1 ALA A 39 20.264 0.897 -10.435 1.00 0.00 H new ATOM 0 HB2 ALA A 39 20.624 2.637 -10.330 1.00 0.00 H new ATOM 0 HB3 ALA A 39 21.934 1.474 -10.645 1.00 0.00 H new ATOM 570 N GLY A 40 20.810 -0.651 -7.584 1.00 0.00 N ATOM 571 CA GLY A 40 21.123 -1.995 -7.166 1.00 0.00 C ATOM 572 C GLY A 40 21.374 -2.107 -5.681 1.00 0.00 C ATOM 573 O GLY A 40 21.349 -3.206 -5.118 1.00 0.00 O ATOM 0 H GLY A 40 19.879 -0.328 -7.322 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.301 -2.656 -7.441 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.005 -2.341 -7.705 1.00 0.00 H new ATOM 577 N ASP A 41 21.639 -0.971 -5.027 1.00 0.00 N ATOM 578 CA ASP A 41 21.733 -0.927 -3.580 1.00 0.00 C ATOM 579 C ASP A 41 20.384 -1.268 -2.984 1.00 0.00 C ATOM 580 O ASP A 41 19.360 -0.854 -3.507 1.00 0.00 O ATOM 581 CB ASP A 41 22.183 0.450 -3.080 1.00 0.00 C ATOM 582 CG ASP A 41 23.684 0.643 -3.128 1.00 0.00 C ATOM 583 OD1 ASP A 41 24.402 -0.119 -2.453 1.00 0.00 O ATOM 584 OD2 ASP A 41 24.154 1.576 -3.837 1.00 0.00 O ATOM 0 H ASP A 41 21.791 -0.073 -5.486 1.00 0.00 H new ATOM 0 HA ASP A 41 22.482 -1.654 -3.266 1.00 0.00 H new ATOM 0 HB2 ASP A 41 21.705 1.222 -3.683 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.839 0.587 -2.055 1.00 0.00 H new ATOM 589 N GLU A 42 20.375 -2.049 -1.896 1.00 0.00 N ATOM 590 CA GLU A 42 19.127 -2.423 -1.258 1.00 0.00 C ATOM 591 C GLU A 42 19.168 -2.119 0.224 1.00 0.00 C ATOM 592 O GLU A 42 20.247 -2.035 0.821 1.00 0.00 O ATOM 593 CB GLU A 42 18.816 -3.904 -1.524 1.00 0.00 C ATOM 594 CG GLU A 42 18.660 -4.222 -2.996 1.00 0.00 C ATOM 595 CD GLU A 42 18.130 -5.624 -3.235 1.00 0.00 C ATOM 596 OE1 GLU A 42 18.337 -6.500 -2.386 1.00 0.00 O ATOM 597 OE2 GLU A 42 17.507 -5.844 -4.293 1.00 0.00 O ATOM 0 H GLU A 42 21.212 -2.425 -1.451 1.00 0.00 H new ATOM 0 HA GLU A 42 18.321 -1.829 -1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 42 19.615 -4.517 -1.108 1.00 0.00 H new ATOM 0 HB3 GLU A 42 17.900 -4.177 -1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 42 17.983 -3.499 -3.451 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.624 -4.112 -3.492 1.00 0.00 H new ATOM 604 N GLY A 43 17.987 -1.932 0.793 1.00 0.00 N ATOM 605 CA GLY A 43 17.896 -1.499 2.154 1.00 0.00 C ATOM 606 C GLY A 43 16.526 -1.724 2.742 1.00 0.00 C ATOM 607 O GLY A 43 15.692 -2.420 2.154 1.00 0.00 O ATOM 0 H GLY A 43 17.091 -2.076 0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.636 -2.032 2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 43 18.143 -0.439 2.212 1.00 0.00 H new ATOM 611 N GLU A 44 16.283 -1.142 3.912 1.00 0.00 N ATOM 612 CA GLU A 44 15.012 -1.288 4.586 1.00 0.00 C ATOM 613 C GLU A 44 14.365 0.082 4.770 1.00 0.00 C ATOM 614 O GLU A 44 15.046 1.084 4.961 1.00 0.00 O ATOM 615 CB GLU A 44 15.190 -1.962 5.940 1.00 0.00 C ATOM 616 CG GLU A 44 13.878 -2.285 6.624 1.00 0.00 C ATOM 617 CD GLU A 44 14.018 -2.421 8.123 1.00 0.00 C ATOM 618 OE1 GLU A 44 14.052 -1.376 8.803 1.00 0.00 O ATOM 619 OE2 GLU A 44 14.072 -3.556 8.639 1.00 0.00 O ATOM 0 H GLU A 44 16.959 -0.563 4.410 1.00 0.00 H new ATOM 0 HA GLU A 44 14.366 -1.916 3.972 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.760 -2.882 5.808 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.779 -1.312 6.587 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.154 -1.501 6.401 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.479 -3.213 6.215 1.00 0.00 H new ATOM 626 N PHE A 45 13.042 0.105 4.723 1.00 0.00 N ATOM 627 CA PHE A 45 12.278 1.338 4.861 1.00 0.00 C ATOM 628 C PHE A 45 12.035 1.628 6.344 1.00 0.00 C ATOM 629 O PHE A 45 11.358 0.876 7.038 1.00 0.00 O ATOM 630 CB PHE A 45 10.933 1.134 4.128 1.00 0.00 C ATOM 631 CG PHE A 45 10.049 2.340 4.071 1.00 0.00 C ATOM 632 CD1 PHE A 45 9.204 2.634 5.123 1.00 0.00 C ATOM 633 CD2 PHE A 45 10.046 3.156 2.961 1.00 0.00 C ATOM 634 CE1 PHE A 45 8.367 3.717 5.086 1.00 0.00 C ATOM 635 CE2 PHE A 45 9.207 4.244 2.913 1.00 0.00 C ATOM 636 CZ PHE A 45 8.367 4.533 3.966 1.00 0.00 C ATOM 0 H PHE A 45 12.468 -0.727 4.589 1.00 0.00 H new ATOM 0 HA PHE A 45 12.818 2.182 4.433 1.00 0.00 H new ATOM 0 HB2 PHE A 45 11.139 0.806 3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.389 0.327 4.619 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.203 1.996 5.994 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.702 2.941 2.130 1.00 0.00 H new ATOM 0 HE1 PHE A 45 7.715 3.933 5.919 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.206 4.879 2.040 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.712 5.391 3.919 1.00 0.00 H new ATOM 646 N ARG A 46 12.617 2.704 6.837 1.00 0.00 N ATOM 647 CA ARG A 46 12.499 3.071 8.258 1.00 0.00 C ATOM 648 C ARG A 46 11.262 3.950 8.506 1.00 0.00 C ATOM 649 O ARG A 46 10.379 3.594 9.288 1.00 0.00 O ATOM 650 CB ARG A 46 13.736 3.834 8.705 1.00 0.00 C ATOM 651 CG ARG A 46 15.013 3.001 8.804 1.00 0.00 C ATOM 652 CD ARG A 46 15.019 2.133 10.046 1.00 0.00 C ATOM 653 NE ARG A 46 14.073 1.018 9.973 1.00 0.00 N ATOM 654 CZ ARG A 46 13.117 0.785 10.875 1.00 0.00 C ATOM 655 NH1 ARG A 46 12.960 1.592 11.927 1.00 0.00 N ATOM 656 NH2 ARG A 46 12.314 -0.265 10.719 1.00 0.00 N ATOM 0 H ARG A 46 13.180 3.349 6.283 1.00 0.00 H new ATOM 0 HA ARG A 46 12.399 2.148 8.829 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.909 4.654 8.008 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.536 4.280 9.679 1.00 0.00 H new ATOM 0 HG2 ARG A 46 15.107 2.371 7.919 1.00 0.00 H new ATOM 0 HG3 ARG A 46 15.879 3.662 8.818 1.00 0.00 H new ATOM 0 HD2 ARG A 46 16.023 1.740 10.202 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.780 2.748 10.913 1.00 0.00 H new ATOM 0 HE ARG A 46 14.149 0.378 9.182 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.574 2.397 12.048 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.226 1.403 12.609 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.432 -0.883 9.916 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.580 -0.452 11.403 1.00 0.00 H new ATOM 670 N GLN A 47 11.208 5.086 7.808 1.00 0.00 N ATOM 671 CA GLN A 47 10.154 6.081 8.027 1.00 0.00 C ATOM 672 C GLN A 47 9.937 6.884 6.760 1.00 0.00 C ATOM 673 O GLN A 47 10.823 7.000 5.911 1.00 0.00 O ATOM 674 CB GLN A 47 10.500 7.034 9.176 1.00 0.00 C ATOM 675 CG GLN A 47 10.309 6.434 10.572 1.00 0.00 C ATOM 676 CD GLN A 47 10.520 7.450 11.690 1.00 0.00 C ATOM 677 OE1 GLN A 47 9.876 7.379 12.737 1.00 0.00 O ATOM 678 NE2 GLN A 47 11.451 8.361 11.488 1.00 0.00 N ATOM 0 H GLN A 47 11.882 5.341 7.086 1.00 0.00 H new ATOM 0 HA GLN A 47 9.244 5.544 8.294 1.00 0.00 H new ATOM 0 HB2 GLN A 47 11.537 7.352 9.069 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.882 7.928 9.090 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.304 6.020 10.649 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.006 5.606 10.704 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.960 8.383 10.604 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.662 9.044 12.215 1.00 0.00 H new ATOM 687 N SER A 48 8.734 7.435 6.636 1.00 0.00 N ATOM 688 CA SER A 48 8.405 8.249 5.491 1.00 0.00 C ATOM 689 C SER A 48 7.894 9.611 5.915 1.00 0.00 C ATOM 690 O SER A 48 7.378 9.764 7.022 1.00 0.00 O ATOM 691 CB SER A 48 7.329 7.551 4.667 1.00 0.00 C ATOM 692 OG SER A 48 6.274 7.048 5.500 1.00 0.00 O ATOM 0 H SER A 48 7.980 7.329 7.315 1.00 0.00 H new ATOM 0 HA SER A 48 9.310 8.386 4.899 1.00 0.00 H new ATOM 0 HB2 SER A 48 6.917 8.249 3.938 1.00 0.00 H new ATOM 0 HB3 SER A 48 7.774 6.730 4.106 1.00 0.00 H new ATOM 0 HG SER A 48 5.599 6.607 4.943 1.00 0.00 H new ATOM 749 N PRO A 53 8.749 14.358 -1.035 1.00 0.00 N ATOM 750 CA PRO A 53 9.690 13.377 -1.599 1.00 0.00 C ATOM 751 C PRO A 53 10.658 12.693 -0.601 1.00 0.00 C ATOM 752 O PRO A 53 10.894 11.490 -0.741 1.00 0.00 O ATOM 753 CB PRO A 53 10.491 14.180 -2.640 1.00 0.00 C ATOM 754 CG PRO A 53 10.077 15.614 -2.479 1.00 0.00 C ATOM 755 CD PRO A 53 8.734 15.597 -1.815 1.00 0.00 C ATOM 0 HA PRO A 53 9.120 12.536 -1.994 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.563 14.065 -2.479 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.281 13.826 -3.649 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.801 16.161 -1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 53 10.025 16.114 -3.446 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.591 16.470 -1.178 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.926 15.600 -2.546 1.00 0.00 H new ATOM 763 N PRO A 54 11.273 13.427 0.375 1.00 0.00 N ATOM 764 CA PRO A 54 12.226 12.827 1.308 1.00 0.00 C ATOM 765 C PRO A 54 11.661 11.627 2.082 1.00 0.00 C ATOM 766 O PRO A 54 10.610 11.717 2.723 1.00 0.00 O ATOM 767 CB PRO A 54 12.585 13.968 2.277 1.00 0.00 C ATOM 768 CG PRO A 54 11.570 15.036 2.033 1.00 0.00 C ATOM 769 CD PRO A 54 11.121 14.864 0.610 1.00 0.00 C ATOM 0 HA PRO A 54 13.083 12.424 0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.555 13.627 3.312 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.594 14.336 2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.730 14.941 2.721 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.000 16.025 2.190 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.089 15.186 0.473 1.00 0.00 H new ATOM 0 HD3 PRO A 54 11.731 15.450 -0.077 1.00 0.00 H new ATOM 777 N VAL A 55 12.388 10.508 2.007 1.00 0.00 N ATOM 778 CA VAL A 55 12.043 9.285 2.710 1.00 0.00 C ATOM 779 C VAL A 55 13.255 8.751 3.466 1.00 0.00 C ATOM 780 O VAL A 55 14.383 8.805 2.969 1.00 0.00 O ATOM 781 CB VAL A 55 11.489 8.207 1.735 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.523 7.793 0.712 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.002 7.004 2.517 1.00 0.00 C ATOM 0 H VAL A 55 13.239 10.433 1.449 1.00 0.00 H new ATOM 0 HA VAL A 55 11.256 9.519 3.426 1.00 0.00 H new ATOM 0 HB VAL A 55 10.651 8.644 1.191 1.00 0.00 H new ATOM 0 HG11 VAL A 55 12.098 7.039 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.824 8.662 0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.393 7.379 1.221 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.616 6.254 1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 55 11.829 6.581 3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.210 7.311 3.200 1.00 0.00 H new ATOM 793 N GLN A 56 13.036 8.242 4.664 1.00 0.00 N ATOM 794 CA GLN A 56 14.126 7.746 5.491 1.00 0.00 C ATOM 795 C GLN A 56 14.312 6.241 5.271 1.00 0.00 C ATOM 796 O GLN A 56 13.467 5.438 5.691 1.00 0.00 O ATOM 797 CB GLN A 56 13.852 8.035 6.963 1.00 0.00 C ATOM 798 CG GLN A 56 14.891 7.423 7.907 1.00 0.00 C ATOM 799 CD GLN A 56 14.726 7.881 9.325 1.00 0.00 C ATOM 800 OE1 GLN A 56 13.628 8.157 9.785 1.00 0.00 O ATOM 801 NE2 GLN A 56 15.845 7.971 10.042 1.00 0.00 N ATOM 0 H GLN A 56 12.112 8.160 5.089 1.00 0.00 H new ATOM 0 HA GLN A 56 15.043 8.259 5.203 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.825 9.114 7.115 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.865 7.652 7.223 1.00 0.00 H new ATOM 0 HG2 GLN A 56 14.814 6.336 7.869 1.00 0.00 H new ATOM 0 HG3 GLN A 56 15.890 7.684 7.559 1.00 0.00 H new ATOM 0 HE21 GLN A 56 16.742 7.731 9.620 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.805 8.280 11.013 1.00 0.00 H new ATOM 810 N VAL A 57 15.378 5.874 4.587 1.00 0.00 N ATOM 811 CA VAL A 57 15.654 4.474 4.269 1.00 0.00 C ATOM 812 C VAL A 57 17.022 4.070 4.798 1.00 0.00 C ATOM 813 O VAL A 57 18.014 4.781 4.619 1.00 0.00 O ATOM 814 CB VAL A 57 15.608 4.213 2.748 1.00 0.00 C ATOM 815 CG1 VAL A 57 15.993 2.783 2.418 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.214 4.514 2.191 1.00 0.00 C ATOM 0 H VAL A 57 16.077 6.528 4.235 1.00 0.00 H new ATOM 0 HA VAL A 57 14.878 3.877 4.748 1.00 0.00 H new ATOM 0 HB VAL A 57 16.333 4.880 2.281 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.950 2.634 1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 57 17.006 2.588 2.771 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.300 2.098 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.202 4.324 1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.480 3.874 2.681 1.00 0.00 H new ATOM 0 HG23 VAL A 57 13.966 5.559 2.377 1.00 0.00 H new ATOM 826 N PHE A 58 17.071 2.925 5.463 1.00 0.00 N ATOM 827 CA PHE A 58 18.317 2.367 5.953 1.00 0.00 C ATOM 828 C PHE A 58 18.908 1.448 4.888 1.00 0.00 C ATOM 829 O PHE A 58 18.346 0.394 4.593 1.00 0.00 O ATOM 830 CB PHE A 58 18.088 1.585 7.252 1.00 0.00 C ATOM 831 CG PHE A 58 19.331 0.916 7.787 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.245 1.627 8.536 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.576 -0.430 7.544 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.383 1.013 9.033 1.00 0.00 C ATOM 835 CE2 PHE A 58 20.697 -1.046 8.029 1.00 0.00 C ATOM 836 CZ PHE A 58 21.604 -0.323 8.773 1.00 0.00 C ATOM 0 H PHE A 58 16.249 2.360 5.676 1.00 0.00 H new ATOM 0 HA PHE A 58 19.011 3.180 6.164 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.697 2.264 8.010 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.324 0.827 7.079 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.072 2.674 8.737 1.00 0.00 H new ATOM 0 HD2 PHE A 58 18.868 -1.001 6.961 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.092 1.577 9.620 1.00 0.00 H new ATOM 0 HE2 PHE A 58 20.870 -2.093 7.830 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.492 -0.805 9.154 1.00 0.00 H new ATOM 846 N TRP A 59 20.035 1.836 4.320 1.00 0.00 N ATOM 847 CA TRP A 59 20.640 1.039 3.271 1.00 0.00 C ATOM 848 C TRP A 59 21.621 0.043 3.867 1.00 0.00 C ATOM 849 O TRP A 59 22.599 0.418 4.481 1.00 0.00 O ATOM 850 CB TRP A 59 21.321 1.956 2.249 1.00 0.00 C ATOM 851 CG TRP A 59 20.348 2.837 1.530 1.00 0.00 C ATOM 852 CD1 TRP A 59 20.127 4.170 1.740 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.447 2.442 0.486 1.00 0.00 C ATOM 854 NE1 TRP A 59 19.142 4.631 0.891 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.719 3.587 0.120 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.187 1.238 -0.175 1.00 0.00 C ATOM 857 CZ2 TRP A 59 17.739 3.556 -0.874 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.217 1.214 -1.158 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.502 2.370 -1.497 1.00 0.00 C ATOM 0 H TRP A 59 20.543 2.686 4.563 1.00 0.00 H new ATOM 0 HA TRP A 59 19.866 0.472 2.754 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.060 2.576 2.757 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.860 1.348 1.523 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.649 4.775 2.466 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.790 5.587 0.847 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.735 0.342 0.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.187 4.445 -1.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.006 0.289 -1.674 1.00 0.00 H new ATOM 0 HH2 TRP A 59 16.748 2.319 -2.268 1.00 0.00 H new ATOM 870 N GLU A 60 21.333 -1.243 3.661 1.00 0.00 N ATOM 871 CA GLU A 60 22.077 -2.327 4.296 1.00 0.00 C ATOM 872 C GLU A 60 23.481 -2.442 3.714 1.00 0.00 C ATOM 873 O GLU A 60 24.440 -2.754 4.438 1.00 0.00 O ATOM 874 CB GLU A 60 21.336 -3.655 4.121 1.00 0.00 C ATOM 875 CG GLU A 60 19.910 -3.630 4.661 1.00 0.00 C ATOM 876 CD GLU A 60 19.172 -4.930 4.427 1.00 0.00 C ATOM 877 OE1 GLU A 60 18.721 -5.162 3.288 1.00 0.00 O ATOM 878 OE2 GLU A 60 19.074 -5.724 5.378 1.00 0.00 O ATOM 0 H GLU A 60 20.579 -1.560 3.051 1.00 0.00 H new ATOM 0 HA GLU A 60 22.160 -2.098 5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 60 21.311 -3.911 3.062 1.00 0.00 H new ATOM 0 HB3 GLU A 60 21.894 -4.443 4.627 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.935 -3.419 5.730 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.361 -2.816 4.188 1.00 0.00 H new ATOM 885 N SER A 61 23.602 -2.195 2.428 1.00 0.00 N ATOM 886 CA SER A 61 24.861 -2.296 1.732 1.00 0.00 C ATOM 887 C SER A 61 25.876 -1.287 2.271 1.00 0.00 C ATOM 888 O SER A 61 27.059 -1.582 2.392 1.00 0.00 O ATOM 889 CB SER A 61 24.636 -2.104 0.236 1.00 0.00 C ATOM 890 OG SER A 61 23.696 -1.053 0.007 1.00 0.00 O ATOM 0 H SER A 61 22.822 -1.916 1.833 1.00 0.00 H new ATOM 0 HA SER A 61 25.275 -3.290 1.901 1.00 0.00 H new ATOM 0 HB2 SER A 61 25.581 -1.869 -0.254 1.00 0.00 H new ATOM 0 HB3 SER A 61 24.270 -3.031 -0.206 1.00 0.00 H new ATOM 0 HG SER A 61 23.936 -0.572 -0.812 1.00 0.00 H new ATOM 896 N THR A 62 25.400 -0.087 2.578 1.00 0.00 N ATOM 897 CA THR A 62 26.264 0.943 3.113 1.00 0.00 C ATOM 898 C THR A 62 26.353 0.807 4.638 1.00 0.00 C ATOM 899 O THR A 62 27.402 0.973 5.228 1.00 0.00 O ATOM 900 CB THR A 62 25.711 2.338 2.761 1.00 0.00 C ATOM 901 OG1 THR A 62 25.224 2.322 1.406 1.00 0.00 O ATOM 902 CG2 THR A 62 26.774 3.419 2.918 1.00 0.00 C ATOM 0 H THR A 62 24.425 0.191 2.465 1.00 0.00 H new ATOM 0 HA THR A 62 27.256 0.828 2.675 1.00 0.00 H new ATOM 0 HB THR A 62 24.899 2.572 3.450 1.00 0.00 H new ATOM 0 HG1 THR A 62 24.869 3.206 1.176 1.00 0.00 H new ATOM 0 HG21 THR A 62 26.348 4.389 2.661 1.00 0.00 H new ATOM 0 HG22 THR A 62 27.124 3.438 3.950 1.00 0.00 H new ATOM 0 HG23 THR A 62 27.612 3.204 2.255 1.00 0.00 H new ATOM 910 N GLY A 63 25.214 0.494 5.239 1.00 0.00 N ATOM 911 CA GLY A 63 25.149 0.281 6.662 1.00 0.00 C ATOM 912 C GLY A 63 24.751 1.525 7.411 1.00 0.00 C ATOM 913 O GLY A 63 25.075 1.687 8.588 1.00 0.00 O ATOM 0 H GLY A 63 24.324 0.384 4.754 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.433 -0.513 6.875 1.00 0.00 H new ATOM 0 HA3 GLY A 63 26.120 -0.060 7.020 1.00 0.00 H new ATOM 917 N ARG A 64 24.041 2.423 6.740 1.00 0.00 N ATOM 918 CA ARG A 64 23.621 3.666 7.354 1.00 0.00 C ATOM 919 C ARG A 64 22.336 4.146 6.717 1.00 0.00 C ATOM 920 O ARG A 64 21.939 3.658 5.659 1.00 0.00 O ATOM 921 CB ARG A 64 24.720 4.727 7.235 1.00 0.00 C ATOM 922 CG ARG A 64 25.237 4.951 5.819 1.00 0.00 C ATOM 923 CD ARG A 64 26.275 6.053 5.777 1.00 0.00 C ATOM 924 NE ARG A 64 27.362 5.821 6.746 1.00 0.00 N ATOM 925 CZ ARG A 64 28.628 5.586 6.398 1.00 0.00 C ATOM 926 NH1 ARG A 64 28.995 5.530 5.115 1.00 0.00 N ATOM 927 NH2 ARG A 64 29.548 5.410 7.349 1.00 0.00 N ATOM 0 H ARG A 64 23.746 2.309 5.770 1.00 0.00 H new ATOM 0 HA ARG A 64 23.440 3.492 8.415 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.338 5.672 7.621 1.00 0.00 H new ATOM 0 HB3 ARG A 64 25.556 4.437 7.871 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.670 4.026 5.438 1.00 0.00 H new ATOM 0 HG3 ARG A 64 24.405 5.207 5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 64 26.692 6.121 4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 64 25.798 7.010 5.989 1.00 0.00 H new ATOM 0 HE ARG A 64 27.133 5.841 7.740 1.00 0.00 H new ATOM 0 HH11 ARG A 64 28.302 5.668 4.380 1.00 0.00 H new ATOM 0 HH12 ARG A 64 29.969 5.349 4.870 1.00 0.00 H new ATOM 0 HH21 ARG A 64 29.280 5.456 8.332 1.00 0.00 H new ATOM 0 HH22 ARG A 64 30.519 5.230 7.092 1.00 0.00 H new ATOM 941 N THR A 65 21.674 5.090 7.360 1.00 0.00 N ATOM 942 CA THR A 65 20.409 5.594 6.868 1.00 0.00 C ATOM 943 C THR A 65 20.628 6.801 5.957 1.00 0.00 C ATOM 944 O THR A 65 21.585 7.559 6.124 1.00 0.00 O ATOM 945 CB THR A 65 19.500 5.987 8.057 1.00 0.00 C ATOM 946 OG1 THR A 65 19.548 4.961 9.074 1.00 0.00 O ATOM 947 CG2 THR A 65 18.056 6.160 7.608 1.00 0.00 C ATOM 0 H THR A 65 21.994 5.523 8.226 1.00 0.00 H new ATOM 0 HA THR A 65 19.924 4.808 6.290 1.00 0.00 H new ATOM 0 HB THR A 65 19.865 6.933 8.457 1.00 0.00 H new ATOM 0 HG1 THR A 65 18.972 5.217 9.824 1.00 0.00 H new ATOM 0 HG21 THR A 65 17.440 6.436 8.464 1.00 0.00 H new ATOM 0 HG22 THR A 65 18.001 6.944 6.853 1.00 0.00 H new ATOM 0 HG23 THR A 65 17.692 5.224 7.185 1.00 0.00 H new ATOM 955 N TYR A 66 19.735 6.962 4.998 1.00 0.00 N ATOM 956 CA TYR A 66 19.834 8.027 4.008 1.00 0.00 C ATOM 957 C TYR A 66 18.438 8.452 3.574 1.00 0.00 C ATOM 958 O TYR A 66 17.526 7.629 3.514 1.00 0.00 O ATOM 959 CB TYR A 66 20.637 7.535 2.782 1.00 0.00 C ATOM 960 CG TYR A 66 21.199 8.645 1.915 1.00 0.00 C ATOM 961 CD1 TYR A 66 22.181 9.497 2.392 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.750 8.835 0.609 1.00 0.00 C ATOM 963 CE1 TYR A 66 22.699 10.501 1.600 1.00 0.00 C ATOM 964 CE2 TYR A 66 21.263 9.838 -0.188 1.00 0.00 C ATOM 965 CZ TYR A 66 22.237 10.668 0.312 1.00 0.00 C ATOM 966 OH TYR A 66 22.778 11.660 -0.467 1.00 0.00 O ATOM 0 H TYR A 66 18.920 6.360 4.880 1.00 0.00 H new ATOM 0 HA TYR A 66 20.350 8.880 4.450 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.460 6.910 3.129 1.00 0.00 H new ATOM 0 HB3 TYR A 66 19.993 6.904 2.170 1.00 0.00 H new ATOM 0 HD1 TYR A 66 22.547 9.374 3.400 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.985 8.184 0.213 1.00 0.00 H new ATOM 0 HE1 TYR A 66 23.465 11.155 1.989 1.00 0.00 H new ATOM 0 HE2 TYR A 66 20.902 9.970 -1.197 1.00 0.00 H new ATOM 0 HH TYR A 66 22.063 12.121 -0.952 1.00 0.00 H new ATOM 976 N TRP A 67 18.263 9.742 3.279 1.00 0.00 N ATOM 977 CA TRP A 67 16.989 10.250 2.825 1.00 0.00 C ATOM 978 C TRP A 67 16.967 10.279 1.311 1.00 0.00 C ATOM 979 O TRP A 67 17.712 11.033 0.676 1.00 0.00 O ATOM 980 CB TRP A 67 16.723 11.644 3.408 1.00 0.00 C ATOM 981 CG TRP A 67 16.538 11.634 4.890 1.00 0.00 C ATOM 982 CD1 TRP A 67 15.416 11.297 5.580 1.00 0.00 C ATOM 983 CD2 TRP A 67 17.523 11.967 5.879 1.00 0.00 C ATOM 984 NE1 TRP A 67 15.635 11.395 6.935 1.00 0.00 N ATOM 985 CE2 TRP A 67 16.924 11.808 7.148 1.00 0.00 C ATOM 986 CE3 TRP A 67 18.853 12.380 5.820 1.00 0.00 C ATOM 987 CZ2 TRP A 67 17.605 12.048 8.333 1.00 0.00 C ATOM 988 CZ3 TRP A 67 19.525 12.622 7.001 1.00 0.00 C ATOM 989 CH2 TRP A 67 18.902 12.458 8.238 1.00 0.00 C ATOM 0 H TRP A 67 18.997 10.447 3.350 1.00 0.00 H new ATOM 0 HA TRP A 67 16.195 9.591 3.175 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.555 12.301 3.156 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.833 12.063 2.940 1.00 0.00 H new ATOM 0 HD1 TRP A 67 14.483 10.995 5.128 1.00 0.00 H new ATOM 0 HE1 TRP A 67 14.949 11.193 7.663 1.00 0.00 H new ATOM 0 HE3 TRP A 67 19.348 12.508 4.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 17.127 11.915 9.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 20.555 12.945 6.967 1.00 0.00 H new ATOM 0 HH2 TRP A 67 19.459 12.660 9.141 1.00 0.00 H new ATOM 1000 N VAL A 68 16.100 9.468 0.738 1.00 0.00 N ATOM 1001 CA VAL A 68 15.998 9.306 -0.695 1.00 0.00 C ATOM 1002 C VAL A 68 14.692 9.917 -1.176 1.00 0.00 C ATOM 1003 O VAL A 68 13.911 10.423 -0.366 1.00 0.00 O ATOM 1004 CB VAL A 68 16.071 7.801 -1.067 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.447 7.586 -2.514 1.00 0.00 C ATOM 1006 CG2 VAL A 68 17.038 7.082 -0.153 1.00 0.00 C ATOM 0 H VAL A 68 15.439 8.896 1.263 1.00 0.00 H new ATOM 0 HA VAL A 68 16.829 9.816 -1.182 1.00 0.00 H new ATOM 0 HB VAL A 68 15.073 7.384 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.485 6.517 -2.725 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.703 8.057 -3.157 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.425 8.029 -2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.080 6.027 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 68 18.030 7.522 -0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.702 7.178 0.880 1.00 0.00 H new ATOM 1016 N HIS A 69 14.468 9.932 -2.476 1.00 0.00 N ATOM 1017 CA HIS A 69 13.189 10.379 -3.037 1.00 0.00 C ATOM 1018 C HIS A 69 12.381 9.213 -3.597 1.00 0.00 C ATOM 1019 O HIS A 69 12.959 8.243 -4.108 1.00 0.00 O ATOM 1020 CB HIS A 69 13.425 11.451 -4.111 1.00 0.00 C ATOM 1021 CG HIS A 69 14.118 12.676 -3.578 1.00 0.00 C ATOM 1022 ND1 HIS A 69 13.969 13.347 -2.422 1.00 0.00 N flip ATOM 1023 CD2 HIS A 69 15.094 13.349 -4.291 1.00 0.00 C flip ATOM 1024 CE1 HIS A 69 14.837 14.407 -2.439 1.00 0.00 C flip ATOM 1025 NE2 HIS A 69 15.507 14.388 -3.573 1.00 0.00 N flip ATOM 0 H HIS A 69 15.153 9.640 -3.173 1.00 0.00 H new ATOM 0 HA HIS A 69 12.603 10.818 -2.229 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.022 11.024 -4.917 1.00 0.00 H new ATOM 0 HB3 HIS A 69 12.467 11.741 -4.543 1.00 0.00 H new ATOM 0 HD1 HIS A 69 13.325 13.109 -1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 69 15.460 13.075 -5.270 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.953 15.138 -1.652 1.00 0.00 H new ATOM 1034 N TRP A 70 11.061 9.307 -3.499 1.00 0.00 N ATOM 1035 CA TRP A 70 10.157 8.217 -3.850 1.00 0.00 C ATOM 1036 C TRP A 70 10.336 7.705 -5.273 1.00 0.00 C ATOM 1037 O TRP A 70 10.282 6.486 -5.505 1.00 0.00 O ATOM 1038 CB TRP A 70 8.706 8.665 -3.670 1.00 0.00 C ATOM 1039 CG TRP A 70 8.355 9.073 -2.266 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.191 10.353 -1.807 1.00 0.00 C ATOM 1041 CD2 TRP A 70 8.117 8.202 -1.162 1.00 0.00 C ATOM 1042 NE1 TRP A 70 7.896 10.318 -0.474 1.00 0.00 N ATOM 1043 CE2 TRP A 70 7.833 9.018 -0.059 1.00 0.00 C ATOM 1044 CE3 TRP A 70 8.122 6.824 -0.994 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.558 8.503 1.199 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 7.847 6.307 0.255 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.565 7.141 1.337 1.00 0.00 C ATOM 0 H TRP A 70 10.584 10.147 -3.172 1.00 0.00 H new ATOM 0 HA TRP A 70 10.404 7.395 -3.178 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.511 9.503 -4.339 1.00 0.00 H new ATOM 0 HB3 TRP A 70 8.046 7.853 -3.976 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.281 11.248 -2.405 1.00 0.00 H new ATOM 0 HE1 TRP A 70 7.746 11.134 0.119 1.00 0.00 H new ATOM 0 HE3 TRP A 70 8.337 6.169 -1.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.347 9.151 2.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.850 5.236 0.398 1.00 0.00 H new ATOM 0 HH2 TRP A 70 7.348 6.704 2.301 1.00 0.00 H new ATOM 1058 N HIS A 71 10.540 8.586 -6.236 1.00 0.00 N ATOM 1059 CA HIS A 71 10.512 8.204 -7.660 1.00 0.00 C ATOM 1060 C HIS A 71 11.689 7.305 -8.057 1.00 0.00 C ATOM 1061 O HIS A 71 11.733 6.789 -9.164 1.00 0.00 O ATOM 1062 CB HIS A 71 10.441 9.434 -8.585 1.00 0.00 C ATOM 1063 CG HIS A 71 11.655 10.317 -8.590 1.00 0.00 C ATOM 1064 ND1 HIS A 71 11.569 11.676 -8.412 1.00 0.00 N ATOM 1065 CD2 HIS A 71 12.974 10.049 -8.828 1.00 0.00 C ATOM 1066 CE1 HIS A 71 12.778 12.209 -8.529 1.00 0.00 C ATOM 1067 NE2 HIS A 71 13.641 11.251 -8.783 1.00 0.00 N ATOM 0 H HIS A 71 10.728 9.575 -6.070 1.00 0.00 H new ATOM 0 HA HIS A 71 9.599 7.623 -7.791 1.00 0.00 H new ATOM 0 HB2 HIS A 71 10.261 9.090 -9.603 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.579 10.035 -8.295 1.00 0.00 H new ATOM 0 HD2 HIS A 71 13.409 9.079 -9.016 1.00 0.00 H new ATOM 0 HE1 HIS A 71 13.014 13.258 -8.432 1.00 0.00 H new ATOM 0 HE2 HIS A 71 14.643 11.378 -8.924 1.00 0.00 H new ATOM 1076 N MET A 72 12.633 7.125 -7.158 1.00 0.00 N ATOM 1077 CA MET A 72 13.786 6.265 -7.417 1.00 0.00 C ATOM 1078 C MET A 72 13.791 5.054 -6.496 1.00 0.00 C ATOM 1079 O MET A 72 14.805 4.364 -6.363 1.00 0.00 O ATOM 1080 CB MET A 72 15.083 7.082 -7.247 1.00 0.00 C ATOM 1081 CG MET A 72 15.210 7.732 -5.881 1.00 0.00 C ATOM 1082 SD MET A 72 16.706 8.731 -5.740 1.00 0.00 S ATOM 1083 CE MET A 72 16.546 9.824 -7.142 1.00 0.00 C ATOM 0 H MET A 72 12.631 7.561 -6.236 1.00 0.00 H new ATOM 0 HA MET A 72 13.723 5.896 -8.441 1.00 0.00 H new ATOM 0 HB2 MET A 72 15.940 6.429 -7.412 1.00 0.00 H new ATOM 0 HB3 MET A 72 15.120 7.855 -8.014 1.00 0.00 H new ATOM 0 HG2 MET A 72 14.338 8.359 -5.696 1.00 0.00 H new ATOM 0 HG3 MET A 72 15.217 6.960 -5.112 1.00 0.00 H new ATOM 0 HE1 MET A 72 17.176 10.701 -6.993 1.00 0.00 H new ATOM 0 HE2 MET A 72 16.858 9.303 -8.047 1.00 0.00 H new ATOM 0 HE3 MET A 72 15.507 10.136 -7.243 1.00 0.00 H new ATOM 1093 N LEU A 73 12.645 4.779 -5.868 1.00 0.00 N ATOM 1094 CA LEU A 73 12.521 3.653 -4.968 1.00 0.00 C ATOM 1095 C LEU A 73 11.831 2.485 -5.616 1.00 0.00 C ATOM 1096 O LEU A 73 10.749 2.624 -6.193 1.00 0.00 O ATOM 1097 CB LEU A 73 11.771 4.060 -3.703 1.00 0.00 C ATOM 1098 CG LEU A 73 12.475 5.101 -2.830 1.00 0.00 C ATOM 1099 CD1 LEU A 73 11.622 5.446 -1.640 1.00 0.00 C ATOM 1100 CD2 LEU A 73 13.836 4.619 -2.371 1.00 0.00 C ATOM 0 H LEU A 73 11.792 5.329 -5.974 1.00 0.00 H new ATOM 0 HA LEU A 73 13.532 3.340 -4.706 1.00 0.00 H new ATOM 0 HB2 LEU A 73 10.795 4.451 -3.990 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.593 3.167 -3.103 1.00 0.00 H new ATOM 0 HG LEU A 73 12.624 5.994 -3.438 1.00 0.00 H new ATOM 0 HD11 LEU A 73 12.135 6.188 -1.027 1.00 0.00 H new ATOM 0 HD12 LEU A 73 10.670 5.852 -1.981 1.00 0.00 H new ATOM 0 HD13 LEU A 73 11.443 4.548 -1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.304 5.386 -1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 73 13.721 3.705 -1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 73 14.463 4.419 -3.240 1.00 0.00 H new ATOM 1112 N GLU A 74 12.448 1.318 -5.533 1.00 0.00 N ATOM 1113 CA GLU A 74 11.847 0.092 -5.980 1.00 0.00 C ATOM 1114 C GLU A 74 11.454 -0.727 -4.760 1.00 0.00 C ATOM 1115 O GLU A 74 12.219 -0.839 -3.802 1.00 0.00 O ATOM 1116 CB GLU A 74 12.830 -0.677 -6.841 1.00 0.00 C ATOM 1117 CG GLU A 74 12.281 -1.990 -7.360 1.00 0.00 C ATOM 1118 CD GLU A 74 10.971 -1.858 -8.111 1.00 0.00 C ATOM 1119 OE1 GLU A 74 9.914 -1.765 -7.470 1.00 0.00 O ATOM 1120 OE2 GLU A 74 11.021 -1.882 -9.356 1.00 0.00 O ATOM 0 H GLU A 74 13.386 1.204 -5.149 1.00 0.00 H new ATOM 0 HA GLU A 74 10.961 0.303 -6.578 1.00 0.00 H new ATOM 0 HB2 GLU A 74 13.123 -0.055 -7.687 1.00 0.00 H new ATOM 0 HB3 GLU A 74 13.732 -0.873 -6.262 1.00 0.00 H new ATOM 0 HG2 GLU A 74 13.021 -2.446 -8.018 1.00 0.00 H new ATOM 0 HG3 GLU A 74 12.139 -2.670 -6.520 1.00 0.00 H new ATOM 1127 N ILE A 75 10.251 -1.288 -4.764 1.00 0.00 N ATOM 1128 CA ILE A 75 9.735 -1.974 -3.607 1.00 0.00 C ATOM 1129 C ILE A 75 9.975 -3.484 -3.698 1.00 0.00 C ATOM 1130 O ILE A 75 9.780 -4.105 -4.746 1.00 0.00 O ATOM 1131 CB ILE A 75 8.227 -1.695 -3.371 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.353 -2.347 -4.435 1.00 0.00 C ATOM 1133 CG2 ILE A 75 7.984 -0.187 -3.379 1.00 0.00 C ATOM 1134 CD1 ILE A 75 5.879 -2.182 -4.155 1.00 0.00 C ATOM 0 H ILE A 75 9.619 -1.276 -5.564 1.00 0.00 H new ATOM 0 HA ILE A 75 10.284 -1.577 -2.753 1.00 0.00 H new ATOM 0 HB ILE A 75 7.957 -2.123 -2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 75 7.585 -1.913 -5.407 1.00 0.00 H new ATOM 0 HG13 ILE A 75 7.591 -3.409 -4.495 1.00 0.00 H new ATOM 0 HG21 ILE A 75 6.925 0.012 -3.213 1.00 0.00 H new ATOM 0 HG22 ILE A 75 8.569 0.280 -2.587 1.00 0.00 H new ATOM 0 HG23 ILE A 75 8.284 0.225 -4.343 1.00 0.00 H new ATOM 0 HD11 ILE A 75 5.302 -2.665 -4.944 1.00 0.00 H new ATOM 0 HD12 ILE A 75 5.637 -2.641 -3.196 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.631 -1.121 -4.122 1.00 0.00 H new ATOM 1146 N LEU A 76 10.437 -4.059 -2.610 1.00 0.00 N ATOM 1147 CA LEU A 76 10.686 -5.494 -2.543 1.00 0.00 C ATOM 1148 C LEU A 76 9.733 -6.137 -1.553 1.00 0.00 C ATOM 1149 O LEU A 76 9.793 -7.341 -1.321 1.00 0.00 O ATOM 1150 CB LEU A 76 12.138 -5.757 -2.100 1.00 0.00 C ATOM 1151 CG LEU A 76 13.212 -5.265 -3.060 1.00 0.00 C ATOM 1152 CD1 LEU A 76 14.584 -5.548 -2.486 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.040 -5.922 -4.440 1.00 0.00 C ATOM 0 H LEU A 76 10.651 -3.555 -1.749 1.00 0.00 H new ATOM 0 HA LEU A 76 10.527 -5.925 -3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 76 12.296 -5.283 -1.131 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.267 -6.830 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 76 13.110 -4.188 -3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 76 15.348 -5.194 -3.178 1.00 0.00 H new ATOM 0 HD12 LEU A 76 14.692 -5.033 -1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 76 14.701 -6.621 -2.335 1.00 0.00 H new ATOM 0 HD21 LEU A 76 13.816 -5.560 -5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 76 13.122 -7.004 -4.340 1.00 0.00 H new ATOM 0 HD23 LEU A 76 12.060 -5.668 -4.844 1.00 0.00 H new