USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 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 26 GLN : amide:sc= -0.0201 K(o=-0.02,f=-1.8) USER MOD Set 1.2: A 34 MET CE :methyl -145:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 THR OG1 : rot -95:sc= 0.49 USER MOD Set 2.2: A 18 GLN : amide:sc= 0.593 X(o=1.1,f=1.2) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -3.1! C(o=-3.1!,f=-7.7!) USER MOD Single : A 29 THR OG1 : rot -84:sc= 0.08 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.192 X(o=-0.19,f=-0.037) USER MOD Single : A 37 CYS SG : rot -75:sc= -0.61 USER MOD Single : A 39 HIS : no HD1:sc= -0.0872 X(o=-0.087,f=-0.00082) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -5.4! C(o=-5.4!,f=-6.2!) USER MOD Single : A 45 ASN : amide:sc= -0.025 X(o=-0.025,f=-0.32) USER MOD Single : A 47 ASN : amide:sc= -0.204 K(o=-0.2,f=-1.2!) USER MOD Single : A 53 GLN :FLIP amide:sc= -0.899 F(o=-2,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.178 8.517 7.849 1.00 0.00 N ATOM 176 CA THR A 15 6.991 8.202 9.011 1.00 0.00 C ATOM 177 C THR A 15 7.432 6.737 8.972 1.00 0.00 C ATOM 178 O THR A 15 6.744 5.893 8.401 1.00 0.00 O ATOM 179 CB THR A 15 6.186 8.561 10.262 1.00 0.00 C ATOM 180 OG1 THR A 15 4.997 7.786 10.145 1.00 0.00 O ATOM 181 CG2 THR A 15 5.691 10.009 10.243 1.00 0.00 C ATOM 0 HA THR A 15 7.911 8.786 9.020 1.00 0.00 H new ATOM 0 HB THR A 15 6.800 8.398 11.148 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.294 8.327 9.729 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.126 10.212 11.153 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.545 10.685 10.188 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.050 10.163 9.375 1.00 0.00 H new ATOM 189 N GLN A 16 8.577 6.481 9.588 1.00 0.00 N ATOM 190 CA GLN A 16 9.118 5.133 9.631 1.00 0.00 C ATOM 191 C GLN A 16 7.992 4.115 9.825 1.00 0.00 C ATOM 192 O GLN A 16 7.795 3.235 8.988 1.00 0.00 O ATOM 193 CB GLN A 16 10.173 5.001 10.732 1.00 0.00 C ATOM 194 CG GLN A 16 11.584 5.156 10.160 1.00 0.00 C ATOM 195 CD GLN A 16 12.224 6.464 10.628 1.00 0.00 C ATOM 196 OE1 GLN A 16 12.075 7.511 10.019 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.943 6.347 11.740 1.00 0.00 N ATOM 0 H GLN A 16 9.145 7.184 10.061 1.00 0.00 H new ATOM 0 HA GLN A 16 9.607 4.927 8.679 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.002 5.758 11.497 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.078 4.030 11.217 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.201 4.313 10.471 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.543 5.136 9.071 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.027 5.441 12.200 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.411 7.164 12.133 1.00 0.00 H new ATOM 206 N GLU A 17 7.283 4.269 10.934 1.00 0.00 N ATOM 207 CA GLU A 17 6.182 3.374 11.248 1.00 0.00 C ATOM 208 C GLU A 17 5.339 3.111 9.999 1.00 0.00 C ATOM 209 O GLU A 17 5.212 1.969 9.560 1.00 0.00 O ATOM 210 CB GLU A 17 5.323 3.939 12.381 1.00 0.00 C ATOM 211 CG GLU A 17 5.660 3.265 13.713 1.00 0.00 C ATOM 212 CD GLU A 17 5.297 4.170 14.892 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.381 5.404 14.708 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.944 3.608 15.951 1.00 0.00 O ATOM 0 H GLU A 17 7.450 5.000 11.626 1.00 0.00 H new ATOM 0 HA GLU A 17 6.596 2.425 11.589 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.483 5.014 12.462 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.268 3.791 12.151 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.120 2.322 13.794 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.723 3.028 13.746 1.00 0.00 H new ATOM 221 N GLN A 18 4.783 4.187 9.461 1.00 0.00 N ATOM 222 CA GLN A 18 3.956 4.087 8.271 1.00 0.00 C ATOM 223 C GLN A 18 4.729 3.401 7.143 1.00 0.00 C ATOM 224 O GLN A 18 4.341 2.329 6.682 1.00 0.00 O ATOM 225 CB GLN A 18 3.455 5.465 7.834 1.00 0.00 C ATOM 226 CG GLN A 18 2.471 6.040 8.855 1.00 0.00 C ATOM 227 CD GLN A 18 2.000 7.435 8.437 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.440 8.448 8.955 1.00 0.00 O ATOM 229 NE2 GLN A 18 1.083 7.430 7.474 1.00 0.00 N ATOM 0 H GLN A 18 4.889 5.133 9.828 1.00 0.00 H new ATOM 0 HA GLN A 18 3.084 3.478 8.509 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.300 6.143 7.717 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.971 5.388 6.860 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.612 5.376 8.952 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.946 6.091 9.835 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.758 6.545 7.084 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.705 8.311 7.125 1.00 0.00 H new ATOM 238 N THR A 19 5.809 4.048 6.731 1.00 0.00 N ATOM 239 CA THR A 19 6.640 3.514 5.665 1.00 0.00 C ATOM 240 C THR A 19 6.821 2.005 5.836 1.00 0.00 C ATOM 241 O THR A 19 6.462 1.229 4.951 1.00 0.00 O ATOM 242 CB THR A 19 7.960 4.288 5.662 1.00 0.00 C ATOM 243 OG1 THR A 19 7.595 5.596 5.232 1.00 0.00 O ATOM 244 CG2 THR A 19 8.925 3.796 4.581 1.00 0.00 C ATOM 0 H THR A 19 6.128 4.937 7.116 1.00 0.00 H new ATOM 0 HA THR A 19 6.168 3.645 4.691 1.00 0.00 H new ATOM 0 HB THR A 19 8.434 4.200 6.639 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.392 6.165 5.203 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.845 4.378 4.622 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.154 2.744 4.749 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.464 3.915 3.600 1.00 0.00 H new ATOM 252 N GLU A 20 7.378 1.633 6.979 1.00 0.00 N ATOM 253 CA GLU A 20 7.610 0.230 7.277 1.00 0.00 C ATOM 254 C GLU A 20 6.395 -0.607 6.874 1.00 0.00 C ATOM 255 O GLU A 20 6.494 -1.479 6.013 1.00 0.00 O ATOM 256 CB GLU A 20 7.947 0.032 8.756 1.00 0.00 C ATOM 257 CG GLU A 20 9.305 -0.652 8.923 1.00 0.00 C ATOM 258 CD GLU A 20 9.607 -0.921 10.398 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.668 -1.359 11.099 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.769 -0.683 10.793 1.00 0.00 O ATOM 0 H GLU A 20 7.676 2.279 7.710 1.00 0.00 H new ATOM 0 HA GLU A 20 8.467 -0.108 6.695 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.957 0.997 9.262 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.172 -0.569 9.232 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.313 -1.591 8.370 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.087 -0.024 8.497 1.00 0.00 H new ATOM 267 N LYS A 21 5.274 -0.312 7.517 1.00 0.00 N ATOM 268 CA LYS A 21 4.040 -1.026 7.237 1.00 0.00 C ATOM 269 C LYS A 21 3.915 -1.247 5.728 1.00 0.00 C ATOM 270 O LYS A 21 3.626 -2.356 5.281 1.00 0.00 O ATOM 271 CB LYS A 21 2.846 -0.295 7.853 1.00 0.00 C ATOM 272 CG LYS A 21 2.229 -1.113 8.990 1.00 0.00 C ATOM 273 CD LYS A 21 0.756 -0.751 9.188 1.00 0.00 C ATOM 274 CE LYS A 21 0.047 -1.793 10.056 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.084 -1.306 11.447 1.00 0.00 N ATOM 0 H LYS A 21 5.195 0.412 8.231 1.00 0.00 H new ATOM 0 HA LYS A 21 4.056 -2.011 7.703 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.165 0.676 8.231 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.095 -0.107 7.086 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.319 -2.176 8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.779 -0.932 9.913 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.679 0.230 9.656 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.261 -0.682 8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.940 -2.007 9.645 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.607 -2.728 10.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.567 -2.025 12.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.861 -1.124 11.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.638 -0.426 11.456 1.00 0.00 H new ATOM 289 N LEU A 22 4.138 -0.173 4.985 1.00 0.00 N ATOM 290 CA LEU A 22 4.054 -0.235 3.536 1.00 0.00 C ATOM 291 C LEU A 22 4.896 -1.408 3.030 1.00 0.00 C ATOM 292 O LEU A 22 4.378 -2.312 2.376 1.00 0.00 O ATOM 293 CB LEU A 22 4.441 1.111 2.919 1.00 0.00 C ATOM 294 CG LEU A 22 3.448 1.697 1.912 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.034 2.928 1.218 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.993 0.635 0.909 1.00 0.00 C ATOM 0 H LEU A 22 4.377 0.745 5.359 1.00 0.00 H new ATOM 0 HA LEU A 22 3.027 -0.421 3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.579 1.832 3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.406 0.998 2.424 1.00 0.00 H new ATOM 0 HG LEU A 22 2.563 2.025 2.456 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.309 3.325 0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.267 3.689 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.945 2.648 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.288 1.078 0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.858 0.254 0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.509 -0.184 1.441 1.00 0.00 H new ATOM 308 N LEU A 23 6.180 -1.356 3.352 1.00 0.00 N ATOM 309 CA LEU A 23 7.098 -2.403 2.938 1.00 0.00 C ATOM 310 C LEU A 23 6.426 -3.765 3.118 1.00 0.00 C ATOM 311 O LEU A 23 6.322 -4.540 2.168 1.00 0.00 O ATOM 312 CB LEU A 23 8.430 -2.271 3.681 1.00 0.00 C ATOM 313 CG LEU A 23 8.926 -0.844 3.921 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.378 -0.842 4.404 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.736 0.020 2.673 1.00 0.00 C ATOM 0 H LEU A 23 6.606 -0.605 3.895 1.00 0.00 H new ATOM 0 HA LEU A 23 7.338 -2.303 1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.336 -2.769 4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.192 -2.809 3.118 1.00 0.00 H new ATOM 0 HG LEU A 23 8.322 -0.402 4.714 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.706 0.185 4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.452 -1.399 5.338 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.012 -1.310 3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.097 1.029 2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.298 -0.410 1.844 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.678 0.057 2.414 1.00 0.00 H new ATOM 327 N GLN A 24 5.987 -4.016 4.343 1.00 0.00 N ATOM 328 CA GLN A 24 5.327 -5.271 4.659 1.00 0.00 C ATOM 329 C GLN A 24 4.278 -5.602 3.596 1.00 0.00 C ATOM 330 O GLN A 24 4.445 -6.546 2.825 1.00 0.00 O ATOM 331 CB GLN A 24 4.700 -5.225 6.053 1.00 0.00 C ATOM 332 CG GLN A 24 5.555 -5.991 7.065 1.00 0.00 C ATOM 333 CD GLN A 24 4.804 -7.210 7.606 1.00 0.00 C ATOM 334 OE1 GLN A 24 3.790 -7.632 7.075 1.00 0.00 O ATOM 335 NE2 GLN A 24 5.358 -7.750 8.688 1.00 0.00 N ATOM 0 H GLN A 24 6.076 -3.371 5.128 1.00 0.00 H new ATOM 0 HA GLN A 24 6.076 -6.063 4.660 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.592 -4.189 6.373 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.698 -5.654 6.019 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.484 -6.312 6.593 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.827 -5.332 7.889 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.208 -7.346 9.081 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.933 -8.568 9.124 1.00 0.00 H new ATOM 344 N PHE A 25 3.218 -4.806 3.589 1.00 0.00 N ATOM 345 CA PHE A 25 2.142 -5.002 2.633 1.00 0.00 C ATOM 346 C PHE A 25 2.694 -5.334 1.245 1.00 0.00 C ATOM 347 O PHE A 25 2.415 -6.402 0.701 1.00 0.00 O ATOM 348 CB PHE A 25 1.364 -3.686 2.558 1.00 0.00 C ATOM 349 CG PHE A 25 0.126 -3.745 1.663 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.965 -4.457 2.056 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.115 -3.086 0.473 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.115 -4.511 1.225 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.035 -3.141 -0.358 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.126 -3.852 0.035 1.00 0.00 C ATOM 0 H PHE A 25 3.082 -4.024 4.230 1.00 0.00 H new ATOM 0 HA PHE A 25 1.510 -5.831 2.951 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.059 -3.399 3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.028 -2.904 2.191 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.956 -4.981 3.000 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.981 -2.521 0.160 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.981 -5.075 1.538 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.043 -2.618 -1.303 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.001 -3.893 -0.597 1.00 0.00 H new ATOM 364 N GLN A 26 3.466 -4.399 0.712 1.00 0.00 N ATOM 365 CA GLN A 26 4.060 -4.579 -0.602 1.00 0.00 C ATOM 366 C GLN A 26 4.555 -6.017 -0.769 1.00 0.00 C ATOM 367 O GLN A 26 3.995 -6.783 -1.552 1.00 0.00 O ATOM 368 CB GLN A 26 5.195 -3.579 -0.833 1.00 0.00 C ATOM 369 CG GLN A 26 5.525 -3.458 -2.322 1.00 0.00 C ATOM 370 CD GLN A 26 6.827 -2.683 -2.533 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.720 -2.680 -1.701 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.886 -2.029 -3.690 1.00 0.00 N ATOM 0 H GLN A 26 3.694 -3.514 1.166 1.00 0.00 H new ATOM 0 HA GLN A 26 3.294 -4.389 -1.354 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.910 -2.603 -0.440 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.082 -3.897 -0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.614 -4.452 -2.760 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.709 -2.953 -2.839 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.103 -2.074 -4.342 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.715 -1.483 -3.925 1.00 0.00 H new ATOM 381 N ASP A 27 5.599 -6.341 -0.020 1.00 0.00 N ATOM 382 CA ASP A 27 6.175 -7.674 -0.075 1.00 0.00 C ATOM 383 C ASP A 27 5.050 -8.711 -0.095 1.00 0.00 C ATOM 384 O ASP A 27 5.039 -9.603 -0.941 1.00 0.00 O ATOM 385 CB ASP A 27 7.048 -7.948 1.151 1.00 0.00 C ATOM 386 CG ASP A 27 8.239 -8.875 0.903 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.393 -9.301 -0.262 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.969 -9.136 1.883 1.00 0.00 O ATOM 0 H ASP A 27 6.061 -5.703 0.628 1.00 0.00 H new ATOM 0 HA ASP A 27 6.786 -7.740 -0.975 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.420 -6.997 1.533 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.425 -8.383 1.932 1.00 0.00 H new ATOM 393 N LEU A 28 4.130 -8.558 0.847 1.00 0.00 N ATOM 394 CA LEU A 28 3.004 -9.470 0.948 1.00 0.00 C ATOM 395 C LEU A 28 2.226 -9.461 -0.370 1.00 0.00 C ATOM 396 O LEU A 28 2.301 -10.412 -1.146 1.00 0.00 O ATOM 397 CB LEU A 28 2.148 -9.131 2.169 1.00 0.00 C ATOM 398 CG LEU A 28 2.794 -9.386 3.533 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.499 -8.239 4.502 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.363 -10.740 4.099 1.00 0.00 C ATOM 0 H LEU A 28 4.142 -7.816 1.547 1.00 0.00 H new ATOM 0 HA LEU A 28 3.353 -10.490 1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.870 -8.079 2.112 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.225 -9.708 2.113 1.00 0.00 H new ATOM 0 HG LEU A 28 3.875 -9.423 3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.969 -8.445 5.464 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.896 -7.309 4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.422 -8.145 4.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.836 -10.896 5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.280 -10.757 4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.666 -11.533 3.415 1.00 0.00 H new ATOM 412 N THR A 29 1.497 -8.374 -0.582 1.00 0.00 N ATOM 413 CA THR A 29 0.707 -8.229 -1.793 1.00 0.00 C ATOM 414 C THR A 29 1.519 -8.660 -3.015 1.00 0.00 C ATOM 415 O THR A 29 1.171 -9.632 -3.684 1.00 0.00 O ATOM 416 CB THR A 29 0.219 -6.780 -1.867 1.00 0.00 C ATOM 417 OG1 THR A 29 1.372 -6.009 -1.540 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.782 -6.442 -0.761 1.00 0.00 C ATOM 0 H THR A 29 1.437 -7.587 0.064 1.00 0.00 H new ATOM 0 HA THR A 29 -0.166 -8.881 -1.777 1.00 0.00 H new ATOM 0 HB THR A 29 -0.241 -6.601 -2.839 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.460 -5.949 -0.566 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.096 -5.403 -0.860 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.652 -7.094 -0.846 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.313 -6.588 0.212 1.00 0.00 H new ATOM 426 N GLY A 30 2.585 -7.917 -3.270 1.00 0.00 N ATOM 427 CA GLY A 30 3.449 -8.210 -4.401 1.00 0.00 C ATOM 428 C GLY A 30 3.333 -7.128 -5.476 1.00 0.00 C ATOM 429 O GLY A 30 3.726 -7.341 -6.622 1.00 0.00 O ATOM 0 H GLY A 30 2.871 -7.112 -2.713 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.483 -8.283 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.183 -9.178 -4.825 1.00 0.00 H new ATOM 433 N ILE A 31 2.790 -5.990 -5.068 1.00 0.00 N ATOM 434 CA ILE A 31 2.617 -4.874 -5.982 1.00 0.00 C ATOM 435 C ILE A 31 3.961 -4.172 -6.184 1.00 0.00 C ATOM 436 O ILE A 31 4.783 -4.123 -5.271 1.00 0.00 O ATOM 437 CB ILE A 31 1.506 -3.945 -5.488 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.139 -4.625 -5.585 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.536 -2.609 -6.234 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.837 -4.043 -4.560 1.00 0.00 C ATOM 0 H ILE A 31 2.464 -5.817 -4.117 1.00 0.00 H new ATOM 0 HA ILE A 31 2.293 -5.229 -6.960 1.00 0.00 H new ATOM 0 HB ILE A 31 1.684 -3.730 -4.434 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.264 -4.497 -6.590 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.249 -5.697 -5.420 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.736 -1.968 -5.864 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.497 -2.122 -6.070 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.396 -2.785 -7.301 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.801 -4.544 -4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.442 -4.194 -3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.964 -2.976 -4.743 1.00 0.00 H new ATOM 452 N GLU A 32 4.143 -3.645 -7.386 1.00 0.00 N ATOM 453 CA GLU A 32 5.373 -2.948 -7.720 1.00 0.00 C ATOM 454 C GLU A 32 5.269 -1.472 -7.331 1.00 0.00 C ATOM 455 O GLU A 32 6.073 -0.975 -6.544 1.00 0.00 O ATOM 456 CB GLU A 32 5.705 -3.102 -9.205 1.00 0.00 C ATOM 457 CG GLU A 32 6.540 -4.360 -9.453 1.00 0.00 C ATOM 458 CD GLU A 32 6.781 -4.573 -10.949 1.00 0.00 C ATOM 459 OE1 GLU A 32 5.772 -4.623 -11.685 1.00 0.00 O ATOM 460 OE2 GLU A 32 7.969 -4.680 -11.323 1.00 0.00 O ATOM 0 H GLU A 32 3.458 -3.687 -8.141 1.00 0.00 H new ATOM 0 HA GLU A 32 6.188 -3.397 -7.152 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.783 -3.153 -9.784 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.251 -2.225 -9.552 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.496 -4.274 -8.936 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.029 -5.228 -9.036 1.00 0.00 H new ATOM 467 N SER A 33 4.271 -0.812 -7.901 1.00 0.00 N ATOM 468 CA SER A 33 4.052 0.597 -7.624 1.00 0.00 C ATOM 469 C SER A 33 3.621 0.784 -6.168 1.00 0.00 C ATOM 470 O SER A 33 2.621 0.213 -5.735 1.00 0.00 O ATOM 471 CB SER A 33 3.001 1.187 -8.568 1.00 0.00 C ATOM 472 OG SER A 33 3.541 1.472 -9.856 1.00 0.00 O ATOM 0 H SER A 33 3.606 -1.227 -8.553 1.00 0.00 H new ATOM 0 HA SER A 33 4.990 1.127 -7.790 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.171 0.488 -8.669 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.596 2.101 -8.134 1.00 0.00 H new ATOM 0 HG SER A 33 2.839 1.845 -10.430 1.00 0.00 H new ATOM 478 N MET A 34 4.398 1.584 -5.453 1.00 0.00 N ATOM 479 CA MET A 34 4.110 1.852 -4.054 1.00 0.00 C ATOM 480 C MET A 34 2.759 2.555 -3.898 1.00 0.00 C ATOM 481 O MET A 34 1.947 2.166 -3.060 1.00 0.00 O ATOM 482 CB MET A 34 5.214 2.732 -3.465 1.00 0.00 C ATOM 483 CG MET A 34 6.238 1.889 -2.702 1.00 0.00 C ATOM 484 SD MET A 34 5.512 1.263 -1.196 1.00 0.00 S ATOM 485 CE MET A 34 6.842 0.220 -0.621 1.00 0.00 C ATOM 0 H MET A 34 5.227 2.055 -5.816 1.00 0.00 H new ATOM 0 HA MET A 34 4.068 0.902 -3.522 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.712 3.280 -4.264 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.776 3.472 -2.796 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.576 1.060 -3.325 1.00 0.00 H new ATOM 0 HG3 MET A 34 7.116 2.491 -2.469 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.428 -0.660 -0.129 1.00 0.00 H new ATOM 0 HE2 MET A 34 7.452 -0.092 -1.469 1.00 0.00 H new ATOM 0 HE3 MET A 34 7.459 0.774 0.086 1.00 0.00 H new ATOM 495 N ASP A 35 2.562 3.577 -4.717 1.00 0.00 N ATOM 496 CA ASP A 35 1.324 4.337 -4.680 1.00 0.00 C ATOM 497 C ASP A 35 0.140 3.372 -4.584 1.00 0.00 C ATOM 498 O ASP A 35 -0.709 3.511 -3.706 1.00 0.00 O ATOM 499 CB ASP A 35 1.152 5.171 -5.951 1.00 0.00 C ATOM 500 CG ASP A 35 0.248 6.397 -5.803 1.00 0.00 C ATOM 501 OD1 ASP A 35 0.360 7.060 -4.749 1.00 0.00 O ATOM 502 OD2 ASP A 35 -0.534 6.643 -6.746 1.00 0.00 O ATOM 0 H ASP A 35 3.239 3.897 -5.410 1.00 0.00 H new ATOM 0 HA ASP A 35 1.361 5.000 -3.815 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.135 5.502 -6.286 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.746 4.532 -6.735 1.00 0.00 H new ATOM 507 N GLN A 36 0.123 2.415 -5.501 1.00 0.00 N ATOM 508 CA GLN A 36 -0.942 1.427 -5.530 1.00 0.00 C ATOM 509 C GLN A 36 -1.093 0.767 -4.158 1.00 0.00 C ATOM 510 O GLN A 36 -2.204 0.447 -3.738 1.00 0.00 O ATOM 511 CB GLN A 36 -0.689 0.380 -6.617 1.00 0.00 C ATOM 512 CG GLN A 36 -0.555 1.039 -7.992 1.00 0.00 C ATOM 513 CD GLN A 36 -1.906 1.096 -8.707 1.00 0.00 C ATOM 514 OE1 GLN A 36 -2.410 2.152 -9.053 1.00 0.00 O ATOM 515 NE2 GLN A 36 -2.463 -0.095 -8.908 1.00 0.00 N ATOM 0 H GLN A 36 0.829 2.303 -6.229 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.876 1.936 -5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.219 -0.177 -6.386 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.508 -0.339 -6.632 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.157 2.047 -7.879 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.158 0.481 -8.599 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.987 -0.940 -8.593 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.366 -0.163 -9.377 1.00 0.00 H new ATOM 524 N CYS A 37 0.041 0.584 -3.498 1.00 0.00 N ATOM 525 CA CYS A 37 0.049 -0.032 -2.182 1.00 0.00 C ATOM 526 C CYS A 37 -0.522 0.972 -1.178 1.00 0.00 C ATOM 527 O CYS A 37 -1.647 0.812 -0.707 1.00 0.00 O ATOM 528 CB CYS A 37 1.451 -0.501 -1.786 1.00 0.00 C ATOM 529 SG CYS A 37 1.705 -2.234 -2.319 1.00 0.00 S ATOM 0 H CYS A 37 0.960 0.851 -3.850 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.573 -0.927 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.202 0.143 -2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.579 -0.421 -0.706 1.00 0.00 H new ATOM 0 HG CYS A 37 1.047 -3.031 -1.530 1.00 0.00 H new ATOM 535 N ARG A 38 0.280 1.983 -0.881 1.00 0.00 N ATOM 536 CA ARG A 38 -0.131 3.013 0.059 1.00 0.00 C ATOM 537 C ARG A 38 -1.620 3.323 -0.112 1.00 0.00 C ATOM 538 O ARG A 38 -2.300 3.667 0.854 1.00 0.00 O ATOM 539 CB ARG A 38 0.677 4.297 -0.143 1.00 0.00 C ATOM 540 CG ARG A 38 0.450 5.274 1.012 1.00 0.00 C ATOM 541 CD ARG A 38 0.238 6.698 0.492 1.00 0.00 C ATOM 542 NE ARG A 38 1.178 7.625 1.160 1.00 0.00 N ATOM 543 CZ ARG A 38 1.381 8.893 0.777 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.712 9.392 -0.271 1.00 0.00 N ATOM 545 NH2 ARG A 38 2.254 9.662 1.442 1.00 0.00 N ATOM 0 H ARG A 38 1.212 2.112 -1.274 1.00 0.00 H new ATOM 0 HA ARG A 38 0.052 2.637 1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.737 4.056 -0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.390 4.767 -1.084 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.418 4.962 1.592 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.307 5.253 1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.391 6.727 -0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.789 7.013 0.677 1.00 0.00 H new ATOM 0 HE ARG A 38 1.704 7.277 1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.048 8.807 -0.778 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.867 10.357 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.764 9.282 2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.409 10.627 1.151 1.00 0.00 H new ATOM 559 N HIS A 39 -2.082 3.190 -1.346 1.00 0.00 N ATOM 560 CA HIS A 39 -3.477 3.451 -1.656 1.00 0.00 C ATOM 561 C HIS A 39 -4.367 2.489 -0.866 1.00 0.00 C ATOM 562 O HIS A 39 -5.146 2.916 -0.015 1.00 0.00 O ATOM 563 CB HIS A 39 -3.721 3.381 -3.164 1.00 0.00 C ATOM 564 CG HIS A 39 -4.995 4.058 -3.612 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.438 4.030 -4.923 1.00 0.00 N ATOM 566 CD2 HIS A 39 -5.915 4.780 -2.910 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.574 4.709 -4.995 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.867 5.173 -3.747 1.00 0.00 N ATOM 0 H HIS A 39 -1.514 2.905 -2.144 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.737 4.465 -1.352 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.877 3.839 -3.680 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.751 2.335 -3.469 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.875 4.995 -1.852 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.164 4.867 -5.886 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.684 5.731 -3.498 1.00 0.00 H new ATOM 576 N THR A 40 -4.221 1.209 -1.175 1.00 0.00 N ATOM 577 CA THR A 40 -5.001 0.183 -0.505 1.00 0.00 C ATOM 578 C THR A 40 -4.881 0.329 1.013 1.00 0.00 C ATOM 579 O THR A 40 -5.809 -0.009 1.748 1.00 0.00 O ATOM 580 CB THR A 40 -4.536 -1.179 -1.023 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.297 -1.377 -2.211 1.00 0.00 O ATOM 582 CG2 THR A 40 -4.963 -2.330 -0.110 1.00 0.00 C ATOM 0 H THR A 40 -3.573 0.859 -1.881 1.00 0.00 H new ATOM 0 HA THR A 40 -6.063 0.285 -0.727 1.00 0.00 H new ATOM 0 HB THR A 40 -3.450 -1.178 -1.122 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.057 -2.238 -2.614 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.608 -3.274 -0.524 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.536 -2.185 0.882 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.050 -2.352 -0.037 1.00 0.00 H new ATOM 590 N LEU A 41 -3.732 0.832 1.439 1.00 0.00 N ATOM 591 CA LEU A 41 -3.479 1.027 2.856 1.00 0.00 C ATOM 592 C LEU A 41 -4.216 2.280 3.334 1.00 0.00 C ATOM 593 O LEU A 41 -5.178 2.186 4.096 1.00 0.00 O ATOM 594 CB LEU A 41 -1.975 1.055 3.133 1.00 0.00 C ATOM 595 CG LEU A 41 -1.298 -0.306 3.304 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.203 -0.211 3.027 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.590 -0.893 4.687 1.00 0.00 C ATOM 0 H LEU A 41 -2.965 1.111 0.827 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.870 0.188 3.431 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.485 1.582 2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.803 1.640 4.037 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.718 -0.991 2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.660 -1.192 3.156 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.363 0.133 2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.657 0.495 3.723 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.097 -1.861 4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.215 -0.217 5.456 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.666 -1.020 4.809 1.00 0.00 H new ATOM 609 N GLU A 42 -3.737 3.423 2.867 1.00 0.00 N ATOM 610 CA GLU A 42 -4.339 4.693 3.237 1.00 0.00 C ATOM 611 C GLU A 42 -5.861 4.558 3.312 1.00 0.00 C ATOM 612 O GLU A 42 -6.483 5.024 4.265 1.00 0.00 O ATOM 613 CB GLU A 42 -3.934 5.798 2.259 1.00 0.00 C ATOM 614 CG GLU A 42 -2.763 6.615 2.809 1.00 0.00 C ATOM 615 CD GLU A 42 -3.226 7.552 3.926 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.428 7.040 5.049 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.366 8.759 3.634 1.00 0.00 O ATOM 0 H GLU A 42 -2.939 3.497 2.236 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.970 4.973 4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.657 5.357 1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.784 6.454 2.074 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.993 5.944 3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.311 7.197 2.005 1.00 0.00 H new ATOM 624 N GLN A 43 -6.417 3.917 2.294 1.00 0.00 N ATOM 625 CA GLN A 43 -7.855 3.715 2.233 1.00 0.00 C ATOM 626 C GLN A 43 -8.366 3.138 3.554 1.00 0.00 C ATOM 627 O GLN A 43 -9.128 3.790 4.267 1.00 0.00 O ATOM 628 CB GLN A 43 -8.231 2.810 1.057 1.00 0.00 C ATOM 629 CG GLN A 43 -8.773 3.631 -0.115 1.00 0.00 C ATOM 630 CD GLN A 43 -10.248 3.315 -0.370 1.00 0.00 C ATOM 631 OE1 GLN A 43 -11.135 3.750 0.346 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.459 2.536 -1.427 1.00 0.00 N ATOM 0 H GLN A 43 -5.898 3.531 1.505 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.332 4.682 2.073 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.357 2.244 0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.981 2.086 1.376 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.656 4.694 0.096 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.192 3.419 -1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.670 2.207 -1.984 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.410 2.268 -1.681 1.00 0.00 H new ATOM 641 N HIS A 44 -7.928 1.921 3.841 1.00 0.00 N ATOM 642 CA HIS A 44 -8.332 1.249 5.065 1.00 0.00 C ATOM 643 C HIS A 44 -7.732 1.975 6.271 1.00 0.00 C ATOM 644 O HIS A 44 -8.086 1.685 7.413 1.00 0.00 O ATOM 645 CB HIS A 44 -7.958 -0.234 5.019 1.00 0.00 C ATOM 646 CG HIS A 44 -9.070 -1.132 4.531 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.177 -1.440 5.301 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.233 -1.784 3.344 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.964 -2.243 4.599 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.377 -2.455 3.387 1.00 0.00 N ATOM 0 H HIS A 44 -7.297 1.383 3.247 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.417 1.288 5.165 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.092 -0.360 4.370 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.658 -0.554 6.017 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.547 -1.758 2.510 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.905 -2.657 4.929 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.755 -3.034 2.637 1.00 0.00 H new ATOM 658 N ASN A 45 -6.835 2.904 5.976 1.00 0.00 N ATOM 659 CA ASN A 45 -6.183 3.673 7.022 1.00 0.00 C ATOM 660 C ASN A 45 -4.942 2.919 7.506 1.00 0.00 C ATOM 661 O ASN A 45 -4.826 2.603 8.689 1.00 0.00 O ATOM 662 CB ASN A 45 -7.112 3.872 8.220 1.00 0.00 C ATOM 663 CG ASN A 45 -6.763 5.155 8.978 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.626 6.225 8.409 1.00 0.00 O ATOM 665 ND2 ASN A 45 -6.628 4.987 10.291 1.00 0.00 N ATOM 0 H ASN A 45 -6.544 3.142 5.028 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.915 4.645 6.608 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.146 3.917 7.879 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.034 3.016 8.891 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.396 5.783 10.886 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.757 4.063 10.703 1.00 0.00 H new ATOM 672 N TRP A 46 -4.047 2.652 6.566 1.00 0.00 N ATOM 673 CA TRP A 46 -2.820 1.941 6.882 1.00 0.00 C ATOM 674 C TRP A 46 -3.182 0.739 7.756 1.00 0.00 C ATOM 675 O TRP A 46 -2.738 0.642 8.899 1.00 0.00 O ATOM 676 CB TRP A 46 -1.800 2.873 7.539 1.00 0.00 C ATOM 677 CG TRP A 46 -1.224 3.930 6.595 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.747 5.120 6.271 1.00 0.00 C ATOM 679 CD2 TRP A 46 0.016 3.843 5.862 1.00 0.00 C ATOM 680 NE1 TRP A 46 -0.939 5.804 5.386 1.00 0.00 N ATOM 681 CE2 TRP A 46 0.168 5.003 5.129 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.978 2.819 5.819 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.269 5.248 4.300 1.00 0.00 C ATOM 684 CZ3 TRP A 46 2.073 3.079 4.986 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.240 4.241 4.242 1.00 0.00 C ATOM 0 H TRP A 46 -4.147 2.915 5.586 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.339 1.578 5.973 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.273 3.374 8.384 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -0.982 2.275 7.940 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.684 5.497 6.654 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.120 6.727 4.993 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.880 1.904 6.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.364 6.164 3.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.842 2.324 4.917 1.00 0.00 H new ATOM 0 HH2 TRP A 46 3.115 4.367 3.622 1.00 0.00 H new ATOM 696 N ASN A 47 -3.985 -0.148 7.185 1.00 0.00 N ATOM 697 CA ASN A 47 -4.411 -1.340 7.899 1.00 0.00 C ATOM 698 C ASN A 47 -4.111 -2.574 7.045 1.00 0.00 C ATOM 699 O ASN A 47 -5.006 -3.120 6.402 1.00 0.00 O ATOM 700 CB ASN A 47 -5.916 -1.308 8.173 1.00 0.00 C ATOM 701 CG ASN A 47 -6.199 -1.016 9.648 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.455 -1.397 10.537 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.312 -0.319 9.857 1.00 0.00 N ATOM 0 H ASN A 47 -4.351 -0.065 6.237 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.873 -1.378 8.846 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.386 -0.546 7.551 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.360 -2.264 7.896 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.588 -0.072 10.807 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.890 -0.031 9.067 1.00 0.00 H new ATOM 710 N ILE A 48 -2.850 -2.977 7.068 1.00 0.00 N ATOM 711 CA ILE A 48 -2.421 -4.137 6.305 1.00 0.00 C ATOM 712 C ILE A 48 -3.488 -5.229 6.402 1.00 0.00 C ATOM 713 O ILE A 48 -3.888 -5.803 5.390 1.00 0.00 O ATOM 714 CB ILE A 48 -1.032 -4.592 6.757 1.00 0.00 C ATOM 715 CG1 ILE A 48 0.042 -3.596 6.316 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.733 -6.011 6.267 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.441 -4.102 6.676 1.00 0.00 C ATOM 0 H ILE A 48 -2.111 -2.521 7.603 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.320 -3.883 5.250 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.019 -4.618 7.847 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.025 -3.436 5.240 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.134 -2.632 6.793 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.260 -6.310 6.602 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.475 -6.700 6.672 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.771 -6.035 5.178 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.186 -3.375 6.351 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.512 -4.237 7.755 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.623 -5.054 6.178 1.00 0.00 H new ATOM 729 N GLU A 49 -3.918 -5.484 7.629 1.00 0.00 N ATOM 730 CA GLU A 49 -4.931 -6.497 7.871 1.00 0.00 C ATOM 731 C GLU A 49 -6.104 -6.316 6.906 1.00 0.00 C ATOM 732 O GLU A 49 -6.603 -7.289 6.341 1.00 0.00 O ATOM 733 CB GLU A 49 -5.407 -6.460 9.325 1.00 0.00 C ATOM 734 CG GLU A 49 -5.334 -7.849 9.961 1.00 0.00 C ATOM 735 CD GLU A 49 -6.695 -8.546 9.916 1.00 0.00 C ATOM 736 OE1 GLU A 49 -7.593 -8.085 10.654 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.808 -9.522 9.144 1.00 0.00 O ATOM 0 H GLU A 49 -3.583 -5.007 8.466 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.487 -7.476 7.693 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.793 -5.762 9.895 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.432 -6.090 9.367 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.594 -8.454 9.437 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.000 -7.762 10.995 1.00 0.00 H new ATOM 744 N ALA A 50 -6.510 -5.065 6.746 1.00 0.00 N ATOM 745 CA ALA A 50 -7.616 -4.745 5.858 1.00 0.00 C ATOM 746 C ALA A 50 -7.093 -4.614 4.426 1.00 0.00 C ATOM 747 O ALA A 50 -7.586 -5.280 3.518 1.00 0.00 O ATOM 748 CB ALA A 50 -8.309 -3.471 6.345 1.00 0.00 C ATOM 0 H ALA A 50 -6.094 -4.261 7.216 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.358 -5.543 5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.138 -3.231 5.680 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.688 -3.626 7.355 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.595 -2.647 6.348 1.00 0.00 H new ATOM 754 N ALA A 51 -6.101 -3.749 4.270 1.00 0.00 N ATOM 755 CA ALA A 51 -5.505 -3.522 2.964 1.00 0.00 C ATOM 756 C ALA A 51 -5.257 -4.868 2.280 1.00 0.00 C ATOM 757 O ALA A 51 -5.627 -5.058 1.122 1.00 0.00 O ATOM 758 CB ALA A 51 -4.223 -2.703 3.123 1.00 0.00 C ATOM 0 H ALA A 51 -5.695 -3.197 5.026 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.180 -2.949 2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.776 -2.533 2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.459 -1.745 3.586 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.519 -3.247 3.753 1.00 0.00 H new ATOM 764 N VAL A 52 -4.633 -5.768 3.025 1.00 0.00 N ATOM 765 CA VAL A 52 -4.331 -7.091 2.505 1.00 0.00 C ATOM 766 C VAL A 52 -5.605 -7.709 1.926 1.00 0.00 C ATOM 767 O VAL A 52 -5.555 -8.412 0.918 1.00 0.00 O ATOM 768 CB VAL A 52 -3.693 -7.950 3.599 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.688 -9.428 3.203 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.278 -7.464 3.922 1.00 0.00 C ATOM 0 H VAL A 52 -4.328 -5.607 3.985 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.604 -7.027 1.696 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.297 -7.847 4.501 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.229 -10.016 3.998 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.712 -9.766 3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.119 -9.556 2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.847 -8.091 4.702 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.660 -7.523 3.026 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.318 -6.431 4.268 1.00 0.00 H new ATOM 780 N GLN A 53 -6.716 -7.425 2.589 1.00 0.00 N ATOM 781 CA GLN A 53 -8.001 -7.945 2.152 1.00 0.00 C ATOM 782 C GLN A 53 -8.523 -7.139 0.961 1.00 0.00 C ATOM 783 O GLN A 53 -8.642 -7.665 -0.144 1.00 0.00 O ATOM 784 CB GLN A 53 -9.012 -7.943 3.301 1.00 0.00 C ATOM 785 CG GLN A 53 -10.446 -7.902 2.769 1.00 0.00 C ATOM 786 CD GLN A 53 -10.766 -9.159 1.958 1.00 0.00 C ATOM 787 OE1 GLN A 53 -10.759 -8.971 0.642 1.00 0.00 O flip ATOM 788 NE2 GLN A 53 -11.004 -10.230 2.493 1.00 0.00 N flip ATOM 0 H GLN A 53 -6.753 -6.842 3.425 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.864 -8.978 1.834 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.873 -8.833 3.914 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -8.834 -7.082 3.945 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -11.144 -7.814 3.601 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -10.581 -7.018 2.145 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.993 -10.306 3.510 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.214 -11.049 1.923 1.00 0.00 H new