USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 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 37 GLN : amide:sc= 0.408 K(o=0.95,f=-2.8) USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.541 K(o=0.95,f=-5.3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 1.05 K(o=1.1,f=-1.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -146:sc= -0.717 (180deg=-1.12) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 170:sc= 0 (180deg=-0.0658) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.00666 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= -0.0537 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -170:sc= 0 USER MOD Single : A 49 TYR OH : rot 94:sc= 0.287 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.070 -7.804 -1.477 1.00 0.00 N ATOM 184 CA TYR A 14 -5.253 -6.680 -2.379 1.00 0.00 C ATOM 185 C TYR A 14 -4.349 -6.804 -3.611 1.00 0.00 C ATOM 186 O TYR A 14 -3.247 -7.352 -3.525 1.00 0.00 O ATOM 187 CB TYR A 14 -4.919 -5.423 -1.561 1.00 0.00 C ATOM 188 CG TYR A 14 -3.553 -5.449 -0.879 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.416 -5.093 -1.619 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.406 -5.803 0.481 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.133 -5.155 -1.052 1.00 0.00 C ATOM 192 CE2 TYR A 14 -2.123 -5.874 1.059 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.978 -5.555 0.292 1.00 0.00 C ATOM 194 OH TYR A 14 0.258 -5.592 0.866 1.00 0.00 O ATOM 0 HA TYR A 14 -6.273 -6.640 -2.761 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.965 -4.555 -2.219 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.687 -5.287 -0.800 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.529 -4.766 -2.642 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.279 -6.020 1.079 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.267 -4.897 -1.643 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.013 -6.173 2.091 1.00 0.00 H new ATOM 0 HH TYR A 14 0.178 -5.889 1.796 1.00 0.00 H new ATOM 204 N ASN A 15 -4.783 -6.275 -4.756 1.00 0.00 N ATOM 205 CA ASN A 15 -3.939 -6.219 -5.953 1.00 0.00 C ATOM 206 C ASN A 15 -2.814 -5.205 -5.716 1.00 0.00 C ATOM 207 O ASN A 15 -2.971 -4.271 -4.928 1.00 0.00 O ATOM 208 CB ASN A 15 -4.734 -5.804 -7.210 1.00 0.00 C ATOM 209 CG ASN A 15 -5.849 -6.760 -7.628 1.00 0.00 C ATOM 210 OD1 ASN A 15 -6.262 -7.636 -6.862 1.00 0.00 O ATOM 211 ND2 ASN A 15 -6.396 -6.551 -8.811 1.00 0.00 N ATOM 0 H ASN A 15 -5.715 -5.879 -4.881 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.539 -7.218 -6.129 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.169 -4.820 -7.035 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.037 -5.701 -8.042 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.184 -7.122 -9.116 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.030 -5.819 -9.420 1.00 0.00 H new ATOM 218 N SER A 16 -1.704 -5.303 -6.446 1.00 0.00 N ATOM 219 CA SER A 16 -0.646 -4.288 -6.409 1.00 0.00 C ATOM 220 C SER A 16 -1.103 -2.919 -6.935 1.00 0.00 C ATOM 221 O SER A 16 -0.447 -1.905 -6.683 1.00 0.00 O ATOM 222 CB SER A 16 0.572 -4.804 -7.176 1.00 0.00 C ATOM 223 OG SER A 16 0.945 -6.084 -6.688 1.00 0.00 O ATOM 0 H SER A 16 -1.511 -6.081 -7.076 1.00 0.00 H new ATOM 0 HA SER A 16 -0.379 -4.122 -5.365 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.344 -4.863 -8.240 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.403 -4.107 -7.067 1.00 0.00 H new ATOM 0 HG SER A 16 1.725 -6.409 -7.185 1.00 0.00 H new ATOM 229 N GLU A 17 -2.237 -2.896 -7.626 1.00 0.00 N ATOM 230 CA GLU A 17 -3.008 -1.715 -7.964 1.00 0.00 C ATOM 231 C GLU A 17 -3.616 -1.174 -6.665 1.00 0.00 C ATOM 232 O GLU A 17 -3.206 -0.122 -6.195 1.00 0.00 O ATOM 233 CB GLU A 17 -4.097 -2.104 -8.975 1.00 0.00 C ATOM 234 CG GLU A 17 -3.585 -2.911 -10.181 1.00 0.00 C ATOM 235 CD GLU A 17 -4.767 -3.512 -10.930 1.00 0.00 C ATOM 236 OE1 GLU A 17 -5.510 -4.316 -10.320 1.00 0.00 O ATOM 237 OE2 GLU A 17 -4.998 -3.099 -12.086 1.00 0.00 O ATOM 0 H GLU A 17 -2.663 -3.751 -7.983 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.388 -0.943 -8.420 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.861 -2.687 -8.461 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.579 -1.197 -9.339 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.010 -2.266 -10.845 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.914 -3.702 -9.845 1.00 0.00 H new ATOM 244 N ILE A 18 -4.527 -1.936 -6.044 1.00 0.00 N ATOM 245 CA ILE A 18 -5.327 -1.610 -4.857 1.00 0.00 C ATOM 246 C ILE A 18 -4.479 -1.014 -3.731 1.00 0.00 C ATOM 247 O ILE A 18 -4.939 -0.126 -3.014 1.00 0.00 O ATOM 248 CB ILE A 18 -6.055 -2.890 -4.380 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.108 -3.390 -5.391 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.695 -2.734 -2.992 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.479 -2.726 -5.228 1.00 0.00 C ATOM 0 H ILE A 18 -4.740 -2.872 -6.388 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.055 -0.846 -5.130 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.271 -3.644 -4.305 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.744 -3.208 -6.402 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.221 -4.469 -5.282 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.190 -3.664 -2.713 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.923 -2.500 -2.259 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.427 -1.927 -3.018 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.168 -3.126 -5.972 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.865 -2.929 -4.229 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.381 -1.649 -5.367 1.00 0.00 H new ATOM 263 N LEU A 19 -3.264 -1.520 -3.532 1.00 0.00 N ATOM 264 CA LEU A 19 -2.378 -0.957 -2.527 1.00 0.00 C ATOM 265 C LEU A 19 -2.041 0.498 -2.848 1.00 0.00 C ATOM 266 O LEU A 19 -2.127 1.350 -1.970 1.00 0.00 O ATOM 267 CB LEU A 19 -1.119 -1.818 -2.407 1.00 0.00 C ATOM 268 CG LEU A 19 -0.074 -1.240 -1.442 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.636 -1.032 -0.030 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.095 -2.219 -1.346 1.00 0.00 C ATOM 0 H LEU A 19 -2.877 -2.310 -4.049 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.886 -0.960 -1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.401 -2.816 -2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.669 -1.930 -3.393 1.00 0.00 H new ATOM 0 HG LEU A 19 0.236 -0.271 -1.832 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.142 -0.622 0.614 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.476 -0.339 -0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.973 -1.987 0.372 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.847 -1.822 -0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.736 -3.178 -0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.537 -2.356 -2.333 1.00 0.00 H new ATOM 282 N GLU A 20 -1.632 0.774 -4.084 1.00 0.00 N ATOM 283 CA GLU A 20 -1.306 2.096 -4.568 1.00 0.00 C ATOM 284 C GLU A 20 -2.535 2.992 -4.511 1.00 0.00 C ATOM 285 O GLU A 20 -2.394 4.141 -4.112 1.00 0.00 O ATOM 286 CB GLU A 20 -0.712 1.943 -5.973 1.00 0.00 C ATOM 287 CG GLU A 20 -1.269 2.839 -7.083 1.00 0.00 C ATOM 288 CD GLU A 20 -0.901 4.317 -6.928 1.00 0.00 C ATOM 289 OE1 GLU A 20 0.268 4.630 -6.603 1.00 0.00 O ATOM 290 OE2 GLU A 20 -1.744 5.203 -7.192 1.00 0.00 O ATOM 0 H GLU A 20 -1.517 0.051 -4.795 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.562 2.587 -3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.361 2.122 -5.905 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.843 0.906 -6.282 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.901 2.482 -8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.355 2.745 -7.103 1.00 0.00 H new ATOM 297 N GLU A 21 -3.721 2.480 -4.843 1.00 0.00 N ATOM 298 CA GLU A 21 -4.983 3.182 -4.710 1.00 0.00 C ATOM 299 C GLU A 21 -5.137 3.717 -3.295 1.00 0.00 C ATOM 300 O GLU A 21 -5.240 4.925 -3.084 1.00 0.00 O ATOM 301 CB GLU A 21 -6.124 2.245 -5.040 1.00 0.00 C ATOM 302 CG GLU A 21 -6.147 1.588 -6.411 1.00 0.00 C ATOM 303 CD GLU A 21 -6.611 2.558 -7.490 1.00 0.00 C ATOM 304 OE1 GLU A 21 -5.780 3.312 -8.051 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.835 2.591 -7.746 1.00 0.00 O ATOM 0 H GLU A 21 -3.825 1.539 -5.222 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.999 4.022 -5.404 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.129 1.452 -4.292 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.054 2.801 -4.923 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.150 1.220 -6.656 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.810 0.723 -6.389 1.00 0.00 H new ATOM 312 N ALA A 22 -5.088 2.807 -2.322 1.00 0.00 N ATOM 313 CA ALA A 22 -5.251 3.116 -0.915 1.00 0.00 C ATOM 314 C ALA A 22 -4.123 3.980 -0.365 1.00 0.00 C ATOM 315 O ALA A 22 -4.251 4.524 0.733 1.00 0.00 O ATOM 316 CB ALA A 22 -5.297 1.814 -0.132 1.00 0.00 C ATOM 0 H ALA A 22 -4.930 1.815 -2.502 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.177 3.682 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.419 2.032 0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.136 1.211 -0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.368 1.265 -0.285 1.00 0.00 H new ATOM 322 N ILE A 23 -3.014 4.091 -1.085 1.00 0.00 N ATOM 323 CA ILE A 23 -1.952 5.029 -0.753 1.00 0.00 C ATOM 324 C ILE A 23 -2.356 6.394 -1.300 1.00 0.00 C ATOM 325 O ILE A 23 -2.402 7.365 -0.548 1.00 0.00 O ATOM 326 CB ILE A 23 -0.619 4.444 -1.246 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.193 3.353 -0.240 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.505 5.471 -1.417 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.706 2.323 -0.921 1.00 0.00 C ATOM 0 H ILE A 23 -2.826 3.532 -1.917 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.802 5.182 0.316 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.784 4.044 -2.246 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.335 3.808 0.598 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.076 2.861 0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.407 4.969 -1.768 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.202 6.224 -2.145 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.707 5.952 -0.460 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.998 1.561 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.165 1.855 -1.744 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.598 2.817 -1.307 1.00 0.00 H new ATOM 341 N SER A 24 -2.743 6.445 -2.570 1.00 0.00 N ATOM 342 CA SER A 24 -3.182 7.629 -3.277 1.00 0.00 C ATOM 343 C SER A 24 -4.247 8.407 -2.503 1.00 0.00 C ATOM 344 O SER A 24 -4.099 9.621 -2.363 1.00 0.00 O ATOM 345 CB SER A 24 -3.689 7.227 -4.668 1.00 0.00 C ATOM 346 OG SER A 24 -3.276 8.187 -5.611 1.00 0.00 O ATOM 0 H SER A 24 -2.757 5.613 -3.160 1.00 0.00 H new ATOM 0 HA SER A 24 -2.330 8.301 -3.381 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.301 6.245 -4.939 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.776 7.150 -4.663 1.00 0.00 H new ATOM 0 HG SER A 24 -3.597 7.931 -6.501 1.00 0.00 H new ATOM 352 N VAL A 25 -5.305 7.756 -2.008 1.00 0.00 N ATOM 353 CA VAL A 25 -6.351 8.414 -1.223 1.00 0.00 C ATOM 354 C VAL A 25 -5.729 9.175 -0.050 1.00 0.00 C ATOM 355 O VAL A 25 -5.886 10.386 0.059 1.00 0.00 O ATOM 356 CB VAL A 25 -7.453 7.409 -0.782 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.639 7.479 -1.739 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.982 5.988 -0.610 1.00 0.00 C ATOM 0 H VAL A 25 -5.459 6.757 -2.141 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.856 9.147 -1.852 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.758 7.723 0.216 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.405 6.772 -1.421 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.052 8.488 -1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.309 7.228 -2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.819 5.362 -0.302 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.583 5.620 -1.555 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.203 5.953 0.151 1.00 0.00 H new ATOM 368 N VAL A 26 -5.020 8.481 0.829 1.00 0.00 N ATOM 369 CA VAL A 26 -4.404 9.030 2.028 1.00 0.00 C ATOM 370 C VAL A 26 -3.400 10.134 1.673 1.00 0.00 C ATOM 371 O VAL A 26 -3.425 11.178 2.319 1.00 0.00 O ATOM 372 CB VAL A 26 -3.769 7.889 2.844 1.00 0.00 C ATOM 373 CG1 VAL A 26 -3.128 8.400 4.140 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.810 6.802 3.203 1.00 0.00 C ATOM 0 H VAL A 26 -4.852 7.481 0.722 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.165 9.501 2.649 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.995 7.458 2.209 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.692 7.563 4.685 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.348 9.122 3.900 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.888 8.879 4.758 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.328 6.012 3.779 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.610 7.246 3.795 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.227 6.381 2.288 1.00 0.00 H new ATOM 384 N MET A 27 -2.568 9.956 0.642 1.00 0.00 N ATOM 385 CA MET A 27 -1.641 10.980 0.165 1.00 0.00 C ATOM 386 C MET A 27 -2.365 12.259 -0.252 1.00 0.00 C ATOM 387 O MET A 27 -1.882 13.358 0.025 1.00 0.00 O ATOM 388 CB MET A 27 -0.850 10.438 -1.026 1.00 0.00 C ATOM 389 CG MET A 27 0.184 9.414 -0.582 1.00 0.00 C ATOM 390 SD MET A 27 1.116 8.756 -1.978 1.00 0.00 S ATOM 391 CE MET A 27 2.706 8.595 -1.161 1.00 0.00 C ATOM 0 H MET A 27 -2.521 9.086 0.111 1.00 0.00 H new ATOM 0 HA MET A 27 -0.971 11.227 0.988 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.533 9.981 -1.742 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.353 11.261 -1.540 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.870 9.875 0.128 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.314 8.597 -0.060 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.504 8.794 -1.876 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.768 9.310 -0.341 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.813 7.583 -0.769 1.00 0.00 H new ATOM 401 N SER A 28 -3.522 12.133 -0.901 1.00 0.00 N ATOM 402 CA SER A 28 -4.401 13.239 -1.250 1.00 0.00 C ATOM 403 C SER A 28 -5.323 13.651 -0.094 1.00 0.00 C ATOM 404 O SER A 28 -6.254 14.428 -0.320 1.00 0.00 O ATOM 405 CB SER A 28 -5.199 12.858 -2.498 1.00 0.00 C ATOM 406 OG SER A 28 -4.319 12.726 -3.593 1.00 0.00 O ATOM 0 H SER A 28 -3.881 11.228 -1.206 1.00 0.00 H new ATOM 0 HA SER A 28 -3.788 14.115 -1.459 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.732 11.922 -2.331 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.950 13.619 -2.710 1.00 0.00 H new ATOM 0 HG SER A 28 -4.828 12.480 -4.394 1.00 0.00 H new ATOM 412 N GLY A 29 -5.102 13.153 1.126 1.00 0.00 N ATOM 413 CA GLY A 29 -5.844 13.551 2.310 1.00 0.00 C ATOM 414 C GLY A 29 -7.240 12.940 2.380 1.00 0.00 C ATOM 415 O GLY A 29 -7.981 13.268 3.309 1.00 0.00 O ATOM 0 H GLY A 29 -4.388 12.450 1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.282 13.260 3.197 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.929 14.638 2.329 1.00 0.00 H new ATOM 419 N LYS A 30 -7.611 12.053 1.445 1.00 0.00 N ATOM 420 CA LYS A 30 -8.985 11.574 1.260 1.00 0.00 C ATOM 421 C LYS A 30 -9.459 10.762 2.450 1.00 0.00 C ATOM 422 O LYS A 30 -10.661 10.624 2.674 1.00 0.00 O ATOM 423 CB LYS A 30 -9.077 10.720 -0.017 1.00 0.00 C ATOM 424 CG LYS A 30 -8.718 11.465 -1.314 1.00 0.00 C ATOM 425 CD LYS A 30 -9.614 12.679 -1.557 1.00 0.00 C ATOM 426 CE LYS A 30 -9.249 13.393 -2.856 1.00 0.00 C ATOM 427 NZ LYS A 30 -10.129 14.552 -3.107 1.00 0.00 N ATOM 0 H LYS A 30 -6.951 11.642 0.785 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.630 12.447 1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.415 9.861 0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.091 10.331 -0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.678 11.788 -1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.802 10.780 -2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.656 12.361 -1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.523 13.373 -0.721 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.212 13.726 -2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.322 12.694 -3.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.852 15.012 -3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.116 14.230 -3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.041 15.231 -2.324 1.00 0.00 H new ATOM 441 N MET A 31 -8.521 10.198 3.195 1.00 0.00 N ATOM 442 CA MET A 31 -8.728 9.598 4.490 1.00 0.00 C ATOM 443 C MET A 31 -7.361 9.502 5.169 1.00 0.00 C ATOM 444 O MET A 31 -6.391 10.076 4.669 1.00 0.00 O ATOM 445 CB MET A 31 -9.422 8.247 4.330 1.00 0.00 C ATOM 446 CG MET A 31 -8.669 7.244 3.479 1.00 0.00 C ATOM 447 SD MET A 31 -9.719 5.907 2.873 1.00 0.00 S ATOM 448 CE MET A 31 -10.749 6.671 1.619 1.00 0.00 C ATOM 0 H MET A 31 -7.549 10.147 2.891 1.00 0.00 H new ATOM 0 HA MET A 31 -9.385 10.197 5.120 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.582 7.817 5.319 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.406 8.409 3.890 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.220 7.760 2.630 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.852 6.821 4.063 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.292 5.899 1.074 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.459 7.348 2.094 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.122 7.231 0.925 1.00 0.00 H new ATOM 458 N SER A 32 -7.260 8.814 6.305 1.00 0.00 N ATOM 459 CA SER A 32 -6.023 8.643 7.067 1.00 0.00 C ATOM 460 C SER A 32 -5.672 7.149 7.139 1.00 0.00 C ATOM 461 O SER A 32 -6.474 6.316 6.716 1.00 0.00 O ATOM 462 CB SER A 32 -6.210 9.296 8.441 1.00 0.00 C ATOM 463 OG SER A 32 -6.696 10.627 8.313 1.00 0.00 O ATOM 0 H SER A 32 -8.059 8.347 6.733 1.00 0.00 H new ATOM 0 HA SER A 32 -5.178 9.134 6.584 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.908 8.706 9.036 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.261 9.302 8.977 1.00 0.00 H new ATOM 0 HG SER A 32 -6.809 11.021 9.203 1.00 0.00 H new ATOM 469 N VAL A 33 -4.494 6.780 7.644 1.00 0.00 N ATOM 470 CA VAL A 33 -3.967 5.413 7.581 1.00 0.00 C ATOM 471 C VAL A 33 -4.742 4.417 8.477 1.00 0.00 C ATOM 472 O VAL A 33 -4.623 3.222 8.223 1.00 0.00 O ATOM 473 CB VAL A 33 -2.461 5.399 7.940 1.00 0.00 C ATOM 474 CG1 VAL A 33 -1.775 4.043 7.728 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.625 6.393 7.118 1.00 0.00 C ATOM 0 H VAL A 33 -3.868 7.432 8.116 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.103 5.076 6.553 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.482 5.665 8.997 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.723 4.120 8.003 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.258 3.290 8.350 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.856 3.754 6.680 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.580 6.329 7.423 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.710 6.151 6.059 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.991 7.405 7.289 1.00 0.00 H new ATOM 485 N SER A 34 -5.663 4.822 9.357 1.00 0.00 N ATOM 486 CA SER A 34 -6.607 3.872 9.975 1.00 0.00 C ATOM 487 C SER A 34 -7.913 3.635 9.199 1.00 0.00 C ATOM 488 O SER A 34 -8.695 2.744 9.530 1.00 0.00 O ATOM 489 CB SER A 34 -6.845 4.253 11.435 1.00 0.00 C ATOM 490 OG SER A 34 -7.038 5.654 11.609 1.00 0.00 O ATOM 0 H SER A 34 -5.779 5.790 9.658 1.00 0.00 H new ATOM 0 HA SER A 34 -6.125 2.895 9.933 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.719 3.720 11.808 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.994 3.929 12.035 1.00 0.00 H new ATOM 0 HG SER A 34 -7.188 5.848 12.558 1.00 0.00 H new ATOM 496 N LYS A 35 -8.191 4.453 8.188 1.00 0.00 N ATOM 497 CA LYS A 35 -9.442 4.417 7.436 1.00 0.00 C ATOM 498 C LYS A 35 -9.317 3.524 6.207 1.00 0.00 C ATOM 499 O LYS A 35 -9.842 2.413 6.207 1.00 0.00 O ATOM 500 CB LYS A 35 -9.812 5.857 7.137 1.00 0.00 C ATOM 501 CG LYS A 35 -11.145 6.003 6.399 1.00 0.00 C ATOM 502 CD LYS A 35 -11.929 7.160 7.007 1.00 0.00 C ATOM 503 CE LYS A 35 -12.989 7.685 6.059 1.00 0.00 C ATOM 504 NZ LYS A 35 -14.267 6.958 6.155 1.00 0.00 N ATOM 0 H LYS A 35 -7.543 5.171 7.863 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.253 3.964 8.006 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.861 6.413 8.073 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.022 6.310 6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.970 6.184 5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.719 5.080 6.474 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.401 6.832 7.933 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.243 7.966 7.267 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.163 8.741 6.268 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.617 7.619 5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.949 7.364 5.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.113 5.955 5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.642 7.041 7.121 1.00 0.00 H new ATOM 518 N ALA A 36 -8.594 3.987 5.187 1.00 0.00 N ATOM 519 CA ALA A 36 -8.225 3.260 3.983 1.00 0.00 C ATOM 520 C ALA A 36 -7.841 1.803 4.233 1.00 0.00 C ATOM 521 O ALA A 36 -8.193 0.961 3.414 1.00 0.00 O ATOM 522 CB ALA A 36 -7.063 4.005 3.276 1.00 0.00 C ATOM 0 H ALA A 36 -8.230 4.940 5.184 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.110 3.229 3.348 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.781 3.465 2.372 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.384 5.012 3.012 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.206 4.062 3.947 1.00 0.00 H new ATOM 528 N GLN A 37 -7.147 1.482 5.321 1.00 0.00 N ATOM 529 CA GLN A 37 -6.737 0.160 5.752 1.00 0.00 C ATOM 530 C GLN A 37 -7.968 -0.729 5.703 1.00 0.00 C ATOM 531 O GLN A 37 -8.042 -1.674 4.918 1.00 0.00 O ATOM 532 CB GLN A 37 -6.114 0.336 7.150 1.00 0.00 C ATOM 533 CG GLN A 37 -6.176 -0.871 8.110 1.00 0.00 C ATOM 534 CD GLN A 37 -6.454 -0.455 9.554 1.00 0.00 C ATOM 535 OE1 GLN A 37 -5.944 0.535 10.063 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.282 -1.205 10.252 1.00 0.00 N ATOM 0 H GLN A 37 -6.834 2.202 5.973 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.987 -0.320 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -5.067 0.611 7.021 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.607 1.179 7.635 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.955 -1.557 7.776 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.232 -1.415 8.067 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.706 -2.029 9.826 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.499 -0.961 11.218 1.00 0.00 H new ATOM 545 N SER A 38 -8.967 -0.370 6.505 1.00 0.00 N ATOM 546 CA SER A 38 -10.177 -1.142 6.628 1.00 0.00 C ATOM 547 C SER A 38 -10.944 -1.147 5.293 1.00 0.00 C ATOM 548 O SER A 38 -11.574 -2.155 4.964 1.00 0.00 O ATOM 549 CB SER A 38 -11.001 -0.539 7.771 1.00 0.00 C ATOM 550 OG SER A 38 -11.925 -1.484 8.278 1.00 0.00 O ATOM 0 H SER A 38 -8.949 0.469 7.085 1.00 0.00 H new ATOM 0 HA SER A 38 -9.957 -2.184 6.861 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.336 -0.209 8.570 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.534 0.343 7.415 1.00 0.00 H new ATOM 0 HG SER A 38 -12.439 -1.080 9.008 1.00 0.00 H new ATOM 556 N ILE A 39 -10.911 -0.033 4.543 1.00 0.00 N ATOM 557 CA ILE A 39 -11.627 0.160 3.277 1.00 0.00 C ATOM 558 C ILE A 39 -11.099 -0.796 2.205 1.00 0.00 C ATOM 559 O ILE A 39 -11.812 -1.679 1.734 1.00 0.00 O ATOM 560 CB ILE A 39 -11.604 1.651 2.838 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.378 2.457 3.898 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.172 1.853 1.423 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.725 3.899 3.558 1.00 0.00 C ATOM 0 H ILE A 39 -10.365 0.785 4.814 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.677 -0.091 3.426 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.575 2.005 2.779 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.306 1.928 4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.791 2.458 4.817 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.134 2.911 1.163 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.579 1.282 0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.206 1.509 1.393 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.268 4.348 4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.809 4.461 3.377 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.347 3.922 2.663 1.00 0.00 H new ATOM 575 N TYR A 40 -9.857 -0.563 1.793 1.00 0.00 N ATOM 576 CA TYR A 40 -9.171 -1.212 0.689 1.00 0.00 C ATOM 577 C TYR A 40 -8.714 -2.616 1.089 1.00 0.00 C ATOM 578 O TYR A 40 -8.412 -3.430 0.218 1.00 0.00 O ATOM 579 CB TYR A 40 -7.982 -0.325 0.287 1.00 0.00 C ATOM 580 CG TYR A 40 -8.359 0.960 -0.448 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.794 2.098 0.267 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.171 1.060 -1.839 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.105 3.300 -0.397 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.471 2.260 -2.509 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.982 3.365 -1.801 1.00 0.00 C ATOM 586 OH TYR A 40 -9.336 4.499 -2.453 1.00 0.00 O ATOM 0 H TYR A 40 -9.267 0.130 2.254 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.843 -1.331 -0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.423 -0.062 1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.312 -0.906 -0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.890 2.045 1.341 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.795 0.213 -2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.434 4.163 0.162 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.308 2.334 -3.574 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.190 4.382 -3.415 1.00 0.00 H new ATOM 596 N GLY A 41 -8.690 -2.925 2.388 1.00 0.00 N ATOM 597 CA GLY A 41 -8.394 -4.249 2.909 1.00 0.00 C ATOM 598 C GLY A 41 -6.899 -4.427 3.148 1.00 0.00 C ATOM 599 O GLY A 41 -6.399 -5.550 3.089 1.00 0.00 O ATOM 0 H GLY A 41 -8.881 -2.240 3.119 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.935 -4.404 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.745 -5.006 2.207 1.00 0.00 H new ATOM 603 N ILE A 42 -6.171 -3.338 3.394 1.00 0.00 N ATOM 604 CA ILE A 42 -4.725 -3.332 3.550 1.00 0.00 C ATOM 605 C ILE A 42 -4.396 -3.328 5.056 1.00 0.00 C ATOM 606 O ILE A 42 -5.060 -2.614 5.809 1.00 0.00 O ATOM 607 CB ILE A 42 -4.133 -2.080 2.869 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.722 -1.698 1.499 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.605 -2.212 2.780 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.493 -2.674 0.364 1.00 0.00 C ATOM 0 H ILE A 42 -6.587 -2.412 3.492 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.291 -4.216 3.082 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.424 -1.252 3.515 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.797 -1.560 1.617 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.307 -0.733 1.207 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.191 -1.326 2.299 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.189 -2.308 3.783 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.350 -3.096 2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.956 -2.290 -0.545 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.422 -2.798 0.201 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.935 -3.637 0.618 1.00 0.00 H new ATOM 622 N PRO A 43 -3.365 -4.057 5.523 1.00 0.00 N ATOM 623 CA PRO A 43 -2.873 -3.920 6.890 1.00 0.00 C ATOM 624 C PRO A 43 -2.309 -2.522 7.162 1.00 0.00 C ATOM 625 O PRO A 43 -1.613 -1.964 6.315 1.00 0.00 O ATOM 626 CB PRO A 43 -1.771 -4.967 7.059 1.00 0.00 C ATOM 627 CG PRO A 43 -1.629 -5.698 5.725 1.00 0.00 C ATOM 628 CD PRO A 43 -2.622 -5.053 4.769 1.00 0.00 C ATOM 0 HA PRO A 43 -3.691 -4.066 7.596 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.830 -4.493 7.339 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.025 -5.667 7.855 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.612 -5.613 5.343 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.838 -6.761 5.842 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.102 -4.591 3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.296 -5.802 4.353 1.00 0.00 H new ATOM 636 N HIS A 44 -2.514 -1.996 8.374 1.00 0.00 N ATOM 637 CA HIS A 44 -2.050 -0.661 8.756 1.00 0.00 C ATOM 638 C HIS A 44 -0.525 -0.573 8.739 1.00 0.00 C ATOM 639 O HIS A 44 0.008 0.401 8.211 1.00 0.00 O ATOM 640 CB HIS A 44 -2.585 -0.295 10.143 1.00 0.00 C ATOM 641 CG HIS A 44 -2.519 1.165 10.515 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.611 1.936 10.826 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.403 1.933 10.717 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.166 3.141 11.215 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.824 3.196 11.155 1.00 0.00 N ATOM 0 H HIS A 44 -3.008 -2.487 9.119 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.433 0.050 8.024 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.624 -0.619 10.206 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.028 -0.864 10.887 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.587 1.645 10.771 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.380 1.621 10.566 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.800 3.956 11.533 1.00 0.00 H new ATOM 653 N SER A 45 0.187 -1.565 9.295 1.00 0.00 N ATOM 654 CA SER A 45 1.646 -1.520 9.334 1.00 0.00 C ATOM 655 C SER A 45 2.223 -1.476 7.918 1.00 0.00 C ATOM 656 O SER A 45 3.206 -0.766 7.689 1.00 0.00 O ATOM 657 CB SER A 45 2.214 -2.711 10.112 1.00 0.00 C ATOM 658 OG SER A 45 1.736 -2.713 11.446 1.00 0.00 O ATOM 0 H SER A 45 -0.224 -2.397 9.718 1.00 0.00 H new ATOM 0 HA SER A 45 1.940 -0.608 9.854 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.933 -3.641 9.618 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.303 -2.666 10.111 1.00 0.00 H new ATOM 0 HG SER A 45 2.109 -3.482 11.926 1.00 0.00 H new ATOM 664 N THR A 46 1.602 -2.191 6.975 1.00 0.00 N ATOM 665 CA THR A 46 1.954 -2.103 5.573 1.00 0.00 C ATOM 666 C THR A 46 1.619 -0.715 5.045 1.00 0.00 C ATOM 667 O THR A 46 2.513 -0.051 4.535 1.00 0.00 O ATOM 668 CB THR A 46 1.238 -3.230 4.808 1.00 0.00 C ATOM 669 OG1 THR A 46 1.773 -4.469 5.215 1.00 0.00 O ATOM 670 CG2 THR A 46 1.354 -3.138 3.285 1.00 0.00 C ATOM 0 H THR A 46 0.843 -2.844 7.172 1.00 0.00 H new ATOM 0 HA THR A 46 3.026 -2.240 5.430 1.00 0.00 H new ATOM 0 HB THR A 46 0.180 -3.131 5.049 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.440 -5.178 4.626 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.820 -3.972 2.828 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.920 -2.198 2.943 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.404 -3.178 2.997 1.00 0.00 H new ATOM 678 N LEU A 47 0.362 -0.280 5.146 1.00 0.00 N ATOM 679 CA LEU A 47 -0.114 0.969 4.581 1.00 0.00 C ATOM 680 C LEU A 47 0.786 2.121 5.014 1.00 0.00 C ATOM 681 O LEU A 47 1.262 2.837 4.144 1.00 0.00 O ATOM 682 CB LEU A 47 -1.576 1.206 4.977 1.00 0.00 C ATOM 683 CG LEU A 47 -2.193 2.390 4.209 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.524 2.048 2.750 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.542 2.739 4.812 1.00 0.00 C ATOM 0 H LEU A 47 -0.364 -0.803 5.635 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.073 0.911 3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.156 0.304 4.781 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.636 1.397 6.048 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.454 3.190 4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.956 2.921 2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.613 1.754 2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.239 1.226 2.722 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.978 3.577 4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.205 1.877 4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.412 3.014 5.859 1.00 0.00 H new ATOM 697 N GLU A 48 1.082 2.259 6.311 1.00 0.00 N ATOM 698 CA GLU A 48 2.007 3.264 6.830 1.00 0.00 C ATOM 699 C GLU A 48 3.318 3.223 6.045 1.00 0.00 C ATOM 700 O GLU A 48 3.641 4.179 5.344 1.00 0.00 O ATOM 701 CB GLU A 48 2.315 3.040 8.321 1.00 0.00 C ATOM 702 CG GLU A 48 1.477 3.913 9.263 1.00 0.00 C ATOM 703 CD GLU A 48 2.235 4.281 10.531 1.00 0.00 C ATOM 704 OE1 GLU A 48 2.457 3.394 11.385 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.665 5.449 10.662 1.00 0.00 O ATOM 0 H GLU A 48 0.679 1.666 7.037 1.00 0.00 H new ATOM 0 HA GLU A 48 1.527 4.236 6.717 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.144 1.991 8.564 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.372 3.240 8.498 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.178 4.823 8.743 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.562 3.383 9.529 1.00 0.00 H new ATOM 712 N TYR A 49 4.068 2.121 6.155 1.00 0.00 N ATOM 713 CA TYR A 49 5.358 1.944 5.497 1.00 0.00 C ATOM 714 C TYR A 49 5.251 2.353 4.031 1.00 0.00 C ATOM 715 O TYR A 49 6.040 3.149 3.533 1.00 0.00 O ATOM 716 CB TYR A 49 5.793 0.471 5.620 1.00 0.00 C ATOM 717 CG TYR A 49 6.882 0.065 4.646 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.506 -0.418 3.385 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.243 0.227 4.952 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.473 -0.729 2.420 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.225 -0.080 3.991 1.00 0.00 C ATOM 722 CZ TYR A 49 8.843 -0.563 2.720 1.00 0.00 C ATOM 723 OH TYR A 49 9.772 -0.871 1.773 1.00 0.00 O ATOM 0 H TYR A 49 3.787 1.316 6.714 1.00 0.00 H new ATOM 0 HA TYR A 49 6.107 2.575 5.976 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.143 0.290 6.636 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.924 -0.168 5.464 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.459 -0.552 3.155 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.537 0.588 5.927 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.172 -1.095 1.450 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.271 0.054 4.226 1.00 0.00 H new ATOM 0 HH TYR A 49 10.008 -0.063 1.271 1.00 0.00 H new ATOM 733 N LYS A 50 4.260 1.814 3.329 1.00 0.00 N ATOM 734 CA LYS A 50 4.097 1.973 1.903 1.00 0.00 C ATOM 735 C LYS A 50 3.801 3.424 1.528 1.00 0.00 C ATOM 736 O LYS A 50 4.323 3.874 0.513 1.00 0.00 O ATOM 737 CB LYS A 50 2.983 1.022 1.465 1.00 0.00 C ATOM 738 CG LYS A 50 3.318 -0.468 1.480 1.00 0.00 C ATOM 739 CD LYS A 50 4.436 -0.820 0.499 1.00 0.00 C ATOM 740 CE LYS A 50 4.613 -2.335 0.429 1.00 0.00 C ATOM 741 NZ LYS A 50 5.676 -2.721 -0.521 1.00 0.00 N ATOM 0 H LYS A 50 3.532 1.240 3.755 1.00 0.00 H new ATOM 0 HA LYS A 50 5.022 1.724 1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.121 1.185 2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.679 1.294 0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.615 -0.761 2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.425 -1.042 1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.200 -0.427 -0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.368 -0.351 0.814 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.855 -2.719 1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.672 -2.797 0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.765 -3.757 -0.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.433 -2.377 -1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.579 -2.301 -0.221 1.00 0.00 H new ATOM 755 N VAL A 51 3.023 4.163 2.318 1.00 0.00 N ATOM 756 CA VAL A 51 2.856 5.608 2.183 1.00 0.00 C ATOM 757 C VAL A 51 4.208 6.288 2.401 1.00 0.00 C ATOM 758 O VAL A 51 4.656 7.046 1.548 1.00 0.00 O ATOM 759 CB VAL A 51 1.799 6.098 3.195 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.611 7.615 3.243 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.413 5.552 2.882 1.00 0.00 C ATOM 0 H VAL A 51 2.481 3.765 3.085 1.00 0.00 H new ATOM 0 HA VAL A 51 2.504 5.863 1.183 1.00 0.00 H new ATOM 0 HB VAL A 51 2.197 5.737 4.143 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.849 7.864 3.982 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.553 8.090 3.518 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.297 7.974 2.263 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.299 5.922 3.619 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.109 5.879 1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.435 4.463 2.914 1.00 0.00 H new ATOM 771 N LYS A 52 4.860 6.021 3.534 1.00 0.00 N ATOM 772 CA LYS A 52 6.096 6.662 3.998 1.00 0.00 C ATOM 773 C LYS A 52 7.260 6.447 3.047 1.00 0.00 C ATOM 774 O LYS A 52 8.197 7.241 3.043 1.00 0.00 O ATOM 775 CB LYS A 52 6.392 6.128 5.410 1.00 0.00 C ATOM 776 CG LYS A 52 5.388 6.767 6.383 1.00 0.00 C ATOM 777 CD LYS A 52 4.899 5.837 7.501 1.00 0.00 C ATOM 778 CE LYS A 52 5.011 6.412 8.910 1.00 0.00 C ATOM 779 NZ LYS A 52 6.399 6.576 9.367 1.00 0.00 N ATOM 0 H LYS A 52 4.524 5.315 4.189 1.00 0.00 H new ATOM 0 HA LYS A 52 5.960 7.743 4.027 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.305 5.042 5.432 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.413 6.372 5.703 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.849 7.645 6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.525 7.116 5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.857 5.581 7.311 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.469 4.909 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.510 7.380 8.940 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.483 5.758 9.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.403 6.970 10.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.875 5.651 9.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.901 7.223 8.726 1.00 0.00 H new ATOM 793 N GLU A 53 7.194 5.376 2.276 1.00 0.00 N ATOM 794 CA GLU A 53 8.081 4.980 1.206 1.00 0.00 C ATOM 795 C GLU A 53 7.676 5.715 -0.087 1.00 0.00 C ATOM 796 O GLU A 53 8.463 6.454 -0.683 1.00 0.00 O ATOM 797 CB GLU A 53 7.948 3.450 1.135 1.00 0.00 C ATOM 798 CG GLU A 53 8.715 2.750 0.029 1.00 0.00 C ATOM 799 CD GLU A 53 10.220 2.584 0.284 1.00 0.00 C ATOM 800 OE1 GLU A 53 10.911 3.553 0.662 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.730 1.468 0.016 1.00 0.00 O ATOM 0 H GLU A 53 6.442 4.698 2.399 1.00 0.00 H new ATOM 0 HA GLU A 53 9.127 5.245 1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 53 8.273 3.036 2.089 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.892 3.205 1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.278 1.764 -0.127 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.579 3.309 -0.897 1.00 0.00 H new ATOM 808 N ARG A 54 6.427 5.548 -0.547 1.00 0.00 N ATOM 809 CA ARG A 54 5.954 6.164 -1.792 1.00 0.00 C ATOM 810 C ARG A 54 5.940 7.692 -1.739 1.00 0.00 C ATOM 811 O ARG A 54 5.933 8.306 -2.806 1.00 0.00 O ATOM 812 CB ARG A 54 4.556 5.656 -2.168 1.00 0.00 C ATOM 813 CG ARG A 54 4.502 4.230 -2.729 1.00 0.00 C ATOM 814 CD ARG A 54 5.044 4.192 -4.166 1.00 0.00 C ATOM 815 NE ARG A 54 4.653 2.972 -4.893 1.00 0.00 N ATOM 816 CZ ARG A 54 3.497 2.802 -5.551 1.00 0.00 C ATOM 817 NH1 ARG A 54 2.547 3.722 -5.490 1.00 0.00 N ATOM 818 NH2 ARG A 54 3.308 1.698 -6.262 1.00 0.00 N ATOM 0 H ARG A 54 5.722 4.986 -0.069 1.00 0.00 H new ATOM 0 HA ARG A 54 6.671 5.866 -2.557 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.921 5.704 -1.284 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.128 6.335 -2.906 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.087 3.562 -2.096 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.475 3.866 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.681 5.065 -4.709 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.132 4.261 -4.141 1.00 0.00 H new ATOM 0 HE ARG A 54 5.314 2.195 -4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.691 4.568 -4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.671 3.584 -5.994 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.039 0.988 -6.305 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.432 1.560 -6.766 1.00 0.00 H new