USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 511 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 Single : A 16 THR OG1 : rot -18:sc= -1.74! USER MOD Single : A 18 MET CE :methyl -100:sc= 0 (180deg=-0.0672) USER MOD Single : A 24 ASN : amide:sc= -4.55! C(o=-4.6!,f=-6!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -1.9 X(o=-1.9,f=-2.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.251 K(o=-0.25,f=-2.4!) USER MOD Single : A 39 TYR OH : rot -100:sc= -1.53 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -166:sc=-0.00167 (180deg=-0.144) USER MOD Single : A 49 TYR OH : rot 130:sc= -2.27 USER MOD Single : A 51 HIS : no HD1:sc= -3.89! C(o=-3.9!,f=-1.8!) USER MOD Single : A 52 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.332) USER MOD Single : A 54 LYS NZ :NH3+ 153:sc= -0.327 (180deg=-1.57!) USER MOD Single : A 55 SER OG : rot 180:sc= -0.0018 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 47:sc= 0.335 USER MOD Single : A 68 LYS NZ :NH3+ 149:sc= -0.269 (180deg=-1.28!) USER MOD Single : A 72 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0158) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 9.986 1.428 8.363 1.00 2.05 N ATOM 203 CA GLY A 13 9.712 1.606 6.904 1.00 1.96 C ATOM 204 C GLY A 13 9.495 0.243 6.240 1.00 1.75 C ATOM 205 O GLY A 13 9.388 -0.771 6.903 1.00 2.05 O ATOM 0 HA2 GLY A 13 8.830 2.232 6.765 1.00 1.96 H new ATOM 0 HA3 GLY A 13 10.547 2.122 6.429 1.00 1.96 H new ATOM 209 N GLY A 14 9.432 0.218 4.932 1.00 1.96 N ATOM 210 CA GLY A 14 9.223 -1.071 4.210 1.00 1.80 C ATOM 211 C GLY A 14 7.756 -1.195 3.800 1.00 1.51 C ATOM 212 O GLY A 14 7.211 -2.281 3.739 1.00 1.60 O ATOM 0 H GLY A 14 9.517 1.039 4.333 1.00 1.96 H new ATOM 0 HA2 GLY A 14 9.863 -1.114 3.328 1.00 1.80 H new ATOM 0 HA3 GLY A 14 9.505 -1.908 4.849 1.00 1.80 H new ATOM 216 N ILE A 15 7.114 -0.088 3.518 1.00 1.30 N ATOM 217 CA ILE A 15 5.679 -0.134 3.111 1.00 1.09 C ATOM 218 C ILE A 15 5.568 -0.295 1.602 1.00 0.81 C ATOM 219 O ILE A 15 4.996 -1.245 1.108 1.00 0.90 O ATOM 220 CB ILE A 15 4.986 1.175 3.466 1.00 0.93 C ATOM 221 CG1 ILE A 15 5.252 1.553 4.920 1.00 1.25 C ATOM 222 CG2 ILE A 15 3.482 1.023 3.252 1.00 0.98 C ATOM 223 CD1 ILE A 15 4.467 2.828 5.245 1.00 1.15 C ATOM 0 H ILE A 15 7.524 0.845 3.553 1.00 1.30 H new ATOM 0 HA ILE A 15 5.215 -0.973 3.630 1.00 1.09 H new ATOM 0 HB ILE A 15 5.380 1.963 2.824 1.00 0.93 H new ATOM 0 HG12 ILE A 15 4.949 0.743 5.583 1.00 1.25 H new ATOM 0 HG13 ILE A 15 6.318 1.714 5.080 1.00 1.25 H new ATOM 0 HG21 ILE A 15 2.982 1.958 3.505 1.00 0.98 H new ATOM 0 HG22 ILE A 15 3.286 0.778 2.208 1.00 0.98 H new ATOM 0 HG23 ILE A 15 3.103 0.225 3.890 1.00 0.98 H new ATOM 0 HD11 ILE A 15 4.647 3.112 6.282 1.00 1.15 H new ATOM 0 HD12 ILE A 15 4.793 3.634 4.587 1.00 1.15 H new ATOM 0 HD13 ILE A 15 3.402 2.647 5.098 1.00 1.15 H new ATOM 235 N THR A 16 6.080 0.662 0.873 1.00 0.62 N ATOM 236 CA THR A 16 5.977 0.617 -0.607 1.00 0.54 C ATOM 237 C THR A 16 6.653 -0.640 -1.171 1.00 0.56 C ATOM 238 O THR A 16 6.442 -0.991 -2.314 1.00 0.59 O ATOM 239 CB THR A 16 6.635 1.859 -1.212 1.00 0.69 C ATOM 240 OG1 THR A 16 6.721 1.707 -2.622 1.00 0.89 O ATOM 241 CG2 THR A 16 8.037 2.041 -0.632 1.00 0.89 C ATOM 0 H THR A 16 6.568 1.476 1.246 1.00 0.62 H new ATOM 0 HA THR A 16 4.920 0.591 -0.871 1.00 0.54 H new ATOM 0 HB THR A 16 6.034 2.736 -0.973 1.00 0.69 H new ATOM 0 HG1 THR A 16 6.617 0.761 -2.856 1.00 0.89 H new ATOM 0 HG21 THR A 16 8.499 2.927 -1.068 1.00 0.89 H new ATOM 0 HG22 THR A 16 7.971 2.161 0.449 1.00 0.89 H new ATOM 0 HG23 THR A 16 8.643 1.165 -0.863 1.00 0.89 H new ATOM 249 N ASP A 17 7.470 -1.314 -0.395 1.00 0.63 N ATOM 250 CA ASP A 17 8.150 -2.540 -0.908 1.00 0.69 C ATOM 251 C ASP A 17 7.158 -3.708 -0.940 1.00 0.63 C ATOM 252 O ASP A 17 7.019 -4.389 -1.939 1.00 0.69 O ATOM 253 CB ASP A 17 9.323 -2.893 0.010 1.00 0.84 C ATOM 254 CG ASP A 17 10.284 -3.828 -0.725 1.00 1.99 C ATOM 255 OD1 ASP A 17 9.909 -4.965 -0.963 1.00 3.30 O ATOM 256 OD2 ASP A 17 11.380 -3.392 -1.039 1.00 2.52 O ATOM 0 H ASP A 17 7.693 -1.066 0.569 1.00 0.63 H new ATOM 0 HA ASP A 17 8.518 -2.353 -1.917 1.00 0.69 H new ATOM 0 HB2 ASP A 17 9.844 -1.986 0.316 1.00 0.84 H new ATOM 0 HB3 ASP A 17 8.956 -3.372 0.918 1.00 0.84 H new ATOM 261 N MET A 18 6.472 -3.946 0.150 1.00 0.62 N ATOM 262 CA MET A 18 5.491 -5.073 0.198 1.00 0.66 C ATOM 263 C MET A 18 4.244 -4.727 -0.624 1.00 0.63 C ATOM 264 O MET A 18 3.554 -5.605 -1.115 1.00 0.67 O ATOM 265 CB MET A 18 5.085 -5.332 1.651 1.00 0.77 C ATOM 266 CG MET A 18 6.124 -6.236 2.317 1.00 1.43 C ATOM 267 SD MET A 18 5.947 -7.924 1.687 1.00 2.36 S ATOM 268 CE MET A 18 4.618 -8.443 2.800 1.00 2.38 C ATOM 0 H MET A 18 6.550 -3.406 1.012 1.00 0.62 H new ATOM 0 HA MET A 18 5.956 -5.965 -0.221 1.00 0.66 H new ATOM 0 HB2 MET A 18 5.008 -4.389 2.192 1.00 0.77 H new ATOM 0 HB3 MET A 18 4.102 -5.802 1.687 1.00 0.77 H new ATOM 0 HG2 MET A 18 7.128 -5.864 2.115 1.00 1.43 H new ATOM 0 HG3 MET A 18 5.992 -6.224 3.399 1.00 1.43 H new ATOM 0 HE1 MET A 18 5.036 -9.031 3.617 1.00 2.38 H new ATOM 0 HE2 MET A 18 4.118 -7.563 3.205 1.00 2.38 H new ATOM 0 HE3 MET A 18 3.898 -9.048 2.249 1.00 2.38 H new ATOM 278 N LEU A 19 3.963 -3.458 -0.799 1.00 0.61 N ATOM 279 CA LEU A 19 2.775 -3.059 -1.605 1.00 0.65 C ATOM 280 C LEU A 19 3.137 -3.247 -3.070 1.00 0.63 C ATOM 281 O LEU A 19 2.360 -3.726 -3.874 1.00 0.69 O ATOM 282 CB LEU A 19 2.438 -1.589 -1.343 1.00 0.65 C ATOM 283 CG LEU A 19 0.952 -1.351 -1.635 1.00 0.68 C ATOM 284 CD1 LEU A 19 0.145 -1.481 -0.339 1.00 1.85 C ATOM 285 CD2 LEU A 19 0.764 0.053 -2.218 1.00 1.70 C ATOM 0 H LEU A 19 4.507 -2.684 -0.417 1.00 0.61 H new ATOM 0 HA LEU A 19 1.908 -3.664 -1.338 1.00 0.65 H new ATOM 0 HB2 LEU A 19 2.663 -1.331 -0.308 1.00 0.65 H new ATOM 0 HB3 LEU A 19 3.052 -0.945 -1.973 1.00 0.65 H new ATOM 0 HG LEU A 19 0.602 -2.092 -2.353 1.00 0.68 H new ATOM 0 HD11 LEU A 19 -0.911 -1.311 -0.549 1.00 1.85 H new ATOM 0 HD12 LEU A 19 0.277 -2.482 0.073 1.00 1.85 H new ATOM 0 HD13 LEU A 19 0.494 -0.743 0.383 1.00 1.85 H new ATOM 0 HD21 LEU A 19 -0.293 0.222 -2.426 1.00 1.70 H new ATOM 0 HD22 LEU A 19 1.116 0.795 -1.501 1.00 1.70 H new ATOM 0 HD23 LEU A 19 1.334 0.142 -3.143 1.00 1.70 H new ATOM 297 N VAL A 20 4.344 -2.885 -3.399 1.00 0.60 N ATOM 298 CA VAL A 20 4.837 -3.037 -4.786 1.00 0.63 C ATOM 299 C VAL A 20 5.258 -4.501 -5.026 1.00 0.62 C ATOM 300 O VAL A 20 5.622 -4.862 -6.127 1.00 0.72 O ATOM 301 CB VAL A 20 6.030 -2.088 -4.979 1.00 0.61 C ATOM 302 CG1 VAL A 20 6.668 -2.303 -6.351 1.00 0.70 C ATOM 303 CG2 VAL A 20 5.541 -0.641 -4.874 1.00 0.76 C ATOM 0 H VAL A 20 5.019 -2.483 -2.749 1.00 0.60 H new ATOM 0 HA VAL A 20 4.055 -2.787 -5.503 1.00 0.63 H new ATOM 0 HB VAL A 20 6.773 -2.293 -4.208 1.00 0.61 H new ATOM 0 HG11 VAL A 20 7.511 -1.623 -6.471 1.00 0.70 H new ATOM 0 HG12 VAL A 20 7.018 -3.332 -6.432 1.00 0.70 H new ATOM 0 HG13 VAL A 20 5.931 -2.108 -7.130 1.00 0.70 H new ATOM 0 HG21 VAL A 20 6.383 0.038 -5.010 1.00 0.76 H new ATOM 0 HG22 VAL A 20 4.794 -0.452 -5.645 1.00 0.76 H new ATOM 0 HG23 VAL A 20 5.098 -0.477 -3.892 1.00 0.76 H new ATOM 313 N GLU A 21 5.204 -5.346 -4.015 1.00 0.67 N ATOM 314 CA GLU A 21 5.585 -6.777 -4.205 1.00 0.70 C ATOM 315 C GLU A 21 4.379 -7.522 -4.779 1.00 0.76 C ATOM 316 O GLU A 21 4.461 -8.160 -5.817 1.00 0.71 O ATOM 317 CB GLU A 21 5.978 -7.390 -2.859 1.00 0.77 C ATOM 318 CG GLU A 21 6.811 -8.651 -3.096 1.00 1.24 C ATOM 319 CD GLU A 21 8.181 -8.261 -3.655 1.00 2.13 C ATOM 320 OE1 GLU A 21 8.710 -7.250 -3.223 1.00 3.30 O ATOM 321 OE2 GLU A 21 8.678 -8.980 -4.507 1.00 3.17 O ATOM 0 H GLU A 21 4.912 -5.100 -3.069 1.00 0.67 H new ATOM 0 HA GLU A 21 6.433 -6.853 -4.886 1.00 0.70 H new ATOM 0 HB2 GLU A 21 6.548 -6.670 -2.272 1.00 0.77 H new ATOM 0 HB3 GLU A 21 5.085 -7.634 -2.284 1.00 0.77 H new ATOM 0 HG2 GLU A 21 6.931 -9.201 -2.163 1.00 1.24 H new ATOM 0 HG3 GLU A 21 6.297 -9.313 -3.793 1.00 1.24 H new ATOM 328 N LEU A 22 3.245 -7.422 -4.122 1.00 0.97 N ATOM 329 CA LEU A 22 2.017 -8.098 -4.638 1.00 1.12 C ATOM 330 C LEU A 22 1.698 -7.485 -6.017 1.00 0.93 C ATOM 331 O LEU A 22 1.212 -8.156 -6.908 1.00 0.88 O ATOM 332 CB LEU A 22 0.886 -7.954 -3.564 1.00 1.61 C ATOM 333 CG LEU A 22 -0.446 -7.347 -4.069 1.00 0.84 C ATOM 334 CD1 LEU A 22 -0.236 -5.905 -4.524 1.00 2.03 C ATOM 335 CD2 LEU A 22 -1.034 -8.180 -5.216 1.00 1.60 C ATOM 0 H LEU A 22 3.121 -6.902 -3.253 1.00 0.97 H new ATOM 0 HA LEU A 22 2.139 -9.170 -4.794 1.00 1.12 H new ATOM 0 HB2 LEU A 22 0.680 -8.939 -3.146 1.00 1.61 H new ATOM 0 HB3 LEU A 22 1.261 -7.334 -2.749 1.00 1.61 H new ATOM 0 HG LEU A 22 -1.154 -7.358 -3.240 1.00 0.84 H new ATOM 0 HD11 LEU A 22 -1.182 -5.493 -4.876 1.00 2.03 H new ATOM 0 HD12 LEU A 22 0.130 -5.309 -3.688 1.00 2.03 H new ATOM 0 HD13 LEU A 22 0.494 -5.881 -5.333 1.00 2.03 H new ATOM 0 HD21 LEU A 22 -1.969 -7.730 -5.550 1.00 1.60 H new ATOM 0 HD22 LEU A 22 -0.327 -8.207 -6.045 1.00 1.60 H new ATOM 0 HD23 LEU A 22 -1.224 -9.195 -4.868 1.00 1.60 H new ATOM 347 N ALA A 23 2.018 -6.223 -6.203 1.00 0.95 N ATOM 348 CA ALA A 23 1.789 -5.574 -7.527 1.00 0.95 C ATOM 349 C ALA A 23 2.910 -6.012 -8.476 1.00 0.80 C ATOM 350 O ALA A 23 2.729 -6.087 -9.676 1.00 0.85 O ATOM 351 CB ALA A 23 1.809 -4.051 -7.375 1.00 1.22 C ATOM 0 H ALA A 23 2.428 -5.618 -5.491 1.00 0.95 H new ATOM 0 HA ALA A 23 0.818 -5.871 -7.924 1.00 0.95 H new ATOM 0 HB1 ALA A 23 1.641 -3.586 -8.346 1.00 1.22 H new ATOM 0 HB2 ALA A 23 1.023 -3.744 -6.685 1.00 1.22 H new ATOM 0 HB3 ALA A 23 2.777 -3.737 -6.985 1.00 1.22 H new ATOM 357 N ASN A 24 4.063 -6.334 -7.931 1.00 0.74 N ATOM 358 CA ASN A 24 5.199 -6.808 -8.773 1.00 0.82 C ATOM 359 C ASN A 24 4.898 -8.221 -9.301 1.00 0.80 C ATOM 360 O ASN A 24 5.628 -8.728 -10.127 1.00 1.02 O ATOM 361 CB ASN A 24 6.484 -6.842 -7.936 1.00 0.89 C ATOM 362 CG ASN A 24 7.332 -5.603 -8.236 1.00 1.97 C ATOM 363 OD1 ASN A 24 7.792 -4.934 -7.333 1.00 3.34 O ATOM 364 ND2 ASN A 24 7.565 -5.271 -9.477 1.00 2.75 N ATOM 0 H ASN A 24 4.261 -6.286 -6.932 1.00 0.74 H new ATOM 0 HA ASN A 24 5.330 -6.126 -9.613 1.00 0.82 H new ATOM 0 HB2 ASN A 24 6.237 -6.876 -6.875 1.00 0.89 H new ATOM 0 HB3 ASN A 24 7.051 -7.745 -8.161 1.00 0.89 H new ATOM 0 HD21 ASN A 24 8.133 -4.450 -9.687 1.00 2.75 H new ATOM 0 HD22 ASN A 24 7.179 -5.832 -10.236 1.00 2.75 H new ATOM 371 N PHE A 25 3.828 -8.850 -8.816 1.00 0.70 N ATOM 372 CA PHE A 25 3.415 -10.237 -9.253 1.00 0.87 C ATOM 373 C PHE A 25 3.838 -10.529 -10.705 1.00 1.14 C ATOM 374 O PHE A 25 4.339 -11.592 -11.014 1.00 1.44 O ATOM 375 CB PHE A 25 1.882 -10.318 -9.135 1.00 0.88 C ATOM 376 CG PHE A 25 1.486 -11.238 -8.004 1.00 1.08 C ATOM 377 CD1 PHE A 25 2.034 -11.062 -6.728 1.00 1.71 C ATOM 378 CD2 PHE A 25 0.560 -12.263 -8.234 1.00 2.49 C ATOM 379 CE1 PHE A 25 1.657 -11.911 -5.683 1.00 1.76 C ATOM 380 CE2 PHE A 25 0.184 -13.113 -7.188 1.00 2.84 C ATOM 381 CZ PHE A 25 0.732 -12.938 -5.911 1.00 1.79 C ATOM 0 H PHE A 25 3.211 -8.441 -8.115 1.00 0.70 H new ATOM 0 HA PHE A 25 3.906 -10.977 -8.621 1.00 0.87 H new ATOM 0 HB2 PHE A 25 1.472 -9.323 -8.963 1.00 0.88 H new ATOM 0 HB3 PHE A 25 1.458 -10.680 -10.072 1.00 0.88 H new ATOM 0 HD1 PHE A 25 2.748 -10.271 -6.551 1.00 1.71 H new ATOM 0 HD2 PHE A 25 0.136 -12.397 -9.218 1.00 2.49 H new ATOM 0 HE1 PHE A 25 2.080 -11.775 -4.698 1.00 1.76 H new ATOM 0 HE2 PHE A 25 -0.529 -13.904 -7.365 1.00 2.84 H new ATOM 0 HZ PHE A 25 0.442 -13.594 -5.103 1.00 1.79 H new ATOM 391 N GLU A 26 3.670 -9.568 -11.583 1.00 1.18 N ATOM 392 CA GLU A 26 4.088 -9.743 -13.014 1.00 1.53 C ATOM 393 C GLU A 26 3.591 -11.080 -13.588 1.00 1.70 C ATOM 394 O GLU A 26 4.301 -11.749 -14.317 1.00 2.17 O ATOM 395 CB GLU A 26 5.616 -9.696 -13.094 1.00 1.83 C ATOM 396 CG GLU A 26 6.076 -8.246 -13.252 1.00 2.77 C ATOM 397 CD GLU A 26 7.346 -8.201 -14.102 1.00 3.05 C ATOM 398 OE1 GLU A 26 8.324 -8.811 -13.704 1.00 3.55 O ATOM 399 OE2 GLU A 26 7.318 -7.557 -15.139 1.00 3.71 O ATOM 0 H GLU A 26 3.257 -8.660 -11.368 1.00 1.18 H new ATOM 0 HA GLU A 26 3.646 -8.938 -13.602 1.00 1.53 H new ATOM 0 HB2 GLU A 26 6.051 -10.130 -12.194 1.00 1.83 H new ATOM 0 HB3 GLU A 26 5.965 -10.293 -13.937 1.00 1.83 H new ATOM 0 HG2 GLU A 26 5.291 -7.654 -13.722 1.00 2.77 H new ATOM 0 HG3 GLU A 26 6.265 -7.805 -12.273 1.00 2.77 H new ATOM 406 N LYS A 27 2.383 -11.471 -13.271 1.00 1.60 N ATOM 407 CA LYS A 27 1.854 -12.761 -13.806 1.00 1.88 C ATOM 408 C LYS A 27 0.366 -12.888 -13.483 1.00 1.87 C ATOM 409 O LYS A 27 -0.472 -12.865 -14.365 1.00 2.05 O ATOM 410 CB LYS A 27 2.618 -13.925 -13.169 1.00 2.11 C ATOM 411 CG LYS A 27 2.776 -15.057 -14.189 1.00 2.48 C ATOM 412 CD LYS A 27 1.699 -16.120 -13.950 1.00 2.81 C ATOM 413 CE LYS A 27 2.177 -17.097 -12.875 1.00 2.86 C ATOM 414 NZ LYS A 27 1.450 -18.391 -13.018 1.00 3.72 N ATOM 0 H LYS A 27 1.743 -10.955 -12.667 1.00 1.60 H new ATOM 0 HA LYS A 27 1.986 -12.783 -14.888 1.00 1.88 H new ATOM 0 HB2 LYS A 27 3.598 -13.588 -12.830 1.00 2.11 H new ATOM 0 HB3 LYS A 27 2.084 -14.286 -12.290 1.00 2.11 H new ATOM 0 HG2 LYS A 27 2.693 -14.662 -15.201 1.00 2.48 H new ATOM 0 HG3 LYS A 27 3.767 -15.503 -14.102 1.00 2.48 H new ATOM 0 HD2 LYS A 27 0.768 -15.646 -13.638 1.00 2.81 H new ATOM 0 HD3 LYS A 27 1.489 -16.655 -14.876 1.00 2.81 H new ATOM 0 HE2 LYS A 27 3.251 -17.259 -12.968 1.00 2.86 H new ATOM 0 HE3 LYS A 27 2.003 -16.678 -11.884 1.00 2.86 H new ATOM 0 HZ1 LYS A 27 1.776 -19.055 -12.287 1.00 3.72 H new ATOM 0 HZ2 LYS A 27 0.428 -18.229 -12.909 1.00 3.72 H new ATOM 0 HZ3 LYS A 27 1.638 -18.793 -13.959 1.00 3.72 H new ATOM 428 N ASN A 28 0.032 -13.027 -12.225 1.00 1.81 N ATOM 429 CA ASN A 28 -1.403 -13.165 -11.837 1.00 2.03 C ATOM 430 C ASN A 28 -2.017 -11.789 -11.550 1.00 1.74 C ATOM 431 O ASN A 28 -3.057 -11.697 -10.925 1.00 1.83 O ATOM 432 CB ASN A 28 -1.501 -14.035 -10.582 1.00 2.32 C ATOM 433 CG ASN A 28 -2.779 -14.874 -10.641 1.00 2.94 C ATOM 434 OD1 ASN A 28 -2.841 -15.859 -11.349 1.00 4.14 O ATOM 435 ND2 ASN A 28 -3.808 -14.523 -9.920 1.00 2.99 N ATOM 0 H ASN A 28 0.693 -13.051 -11.449 1.00 1.81 H new ATOM 0 HA ASN A 28 -1.949 -13.628 -12.659 1.00 2.03 H new ATOM 0 HB2 ASN A 28 -0.629 -14.685 -10.509 1.00 2.32 H new ATOM 0 HB3 ASN A 28 -1.506 -13.407 -9.691 1.00 2.32 H new ATOM 0 HD21 ASN A 28 -4.665 -15.076 -9.951 1.00 2.99 H new ATOM 0 HD22 ASN A 28 -3.756 -13.696 -9.325 1.00 2.99 H new ATOM 442 N VAL A 29 -1.391 -10.721 -11.993 1.00 1.76 N ATOM 443 CA VAL A 29 -1.955 -9.364 -11.730 1.00 1.61 C ATOM 444 C VAL A 29 -1.513 -8.389 -12.833 1.00 1.94 C ATOM 445 O VAL A 29 -2.301 -7.600 -13.318 1.00 2.65 O ATOM 446 CB VAL A 29 -1.464 -8.875 -10.357 1.00 1.20 C ATOM 447 CG1 VAL A 29 -1.944 -7.445 -10.089 1.00 1.27 C ATOM 448 CG2 VAL A 29 -2.020 -9.789 -9.266 1.00 1.40 C ATOM 0 H VAL A 29 -0.519 -10.734 -12.522 1.00 1.76 H new ATOM 0 HA VAL A 29 -3.044 -9.412 -11.729 1.00 1.61 H new ATOM 0 HB VAL A 29 -0.374 -8.894 -10.353 1.00 1.20 H new ATOM 0 HG11 VAL A 29 -1.586 -7.118 -9.113 1.00 1.27 H new ATOM 0 HG12 VAL A 29 -1.554 -6.780 -10.860 1.00 1.27 H new ATOM 0 HG13 VAL A 29 -3.034 -7.418 -10.103 1.00 1.27 H new ATOM 0 HG21 VAL A 29 -1.674 -9.445 -8.292 1.00 1.40 H new ATOM 0 HG22 VAL A 29 -3.109 -9.766 -9.293 1.00 1.40 H new ATOM 0 HG23 VAL A 29 -1.674 -10.809 -9.435 1.00 1.40 H new ATOM 496 N ILE A 33 -6.130 -5.940 -14.096 1.00 1.86 N ATOM 497 CA ILE A 33 -7.069 -6.338 -12.998 1.00 1.53 C ATOM 498 C ILE A 33 -7.658 -5.089 -12.339 1.00 1.63 C ATOM 499 O ILE A 33 -7.067 -4.026 -12.365 1.00 2.37 O ATOM 500 CB ILE A 33 -6.341 -7.166 -11.923 1.00 2.37 C ATOM 501 CG1 ILE A 33 -5.220 -8.023 -12.529 1.00 2.72 C ATOM 502 CG2 ILE A 33 -7.337 -8.078 -11.224 1.00 3.39 C ATOM 503 CD1 ILE A 33 -5.780 -8.951 -13.611 1.00 2.93 C ATOM 0 HA ILE A 33 -7.862 -6.942 -13.438 1.00 1.53 H new ATOM 0 HB ILE A 33 -5.895 -6.470 -11.213 1.00 2.37 H new ATOM 0 HG12 ILE A 33 -4.452 -7.378 -12.956 1.00 2.72 H new ATOM 0 HG13 ILE A 33 -4.742 -8.613 -11.747 1.00 2.72 H new ATOM 0 HG21 ILE A 33 -6.822 -8.664 -10.463 1.00 3.39 H new ATOM 0 HG22 ILE A 33 -8.114 -7.475 -10.754 1.00 3.39 H new ATOM 0 HG23 ILE A 33 -7.790 -8.749 -11.954 1.00 3.39 H new ATOM 0 HD11 ILE A 33 -4.972 -9.551 -14.030 1.00 2.93 H new ATOM 0 HD12 ILE A 33 -6.531 -9.609 -13.173 1.00 2.93 H new ATOM 0 HD13 ILE A 33 -6.236 -8.355 -14.401 1.00 2.93 H new ATOM 515 N HIS A 34 -8.813 -5.218 -11.730 1.00 1.63 N ATOM 516 CA HIS A 34 -9.439 -4.048 -11.047 1.00 1.84 C ATOM 517 C HIS A 34 -8.642 -3.739 -9.779 1.00 1.54 C ATOM 518 O HIS A 34 -8.353 -2.597 -9.478 1.00 1.90 O ATOM 519 CB HIS A 34 -10.892 -4.374 -10.681 1.00 2.49 C ATOM 520 CG HIS A 34 -10.941 -5.646 -9.877 1.00 2.71 C ATOM 521 ND1 HIS A 34 -11.108 -6.887 -10.470 1.00 2.89 N ATOM 522 CD2 HIS A 34 -10.848 -5.882 -8.528 1.00 3.86 C ATOM 523 CE1 HIS A 34 -11.111 -7.808 -9.487 1.00 3.35 C ATOM 524 NE2 HIS A 34 -10.956 -7.248 -8.284 1.00 4.01 N ATOM 0 H HIS A 34 -9.347 -6.085 -11.678 1.00 1.63 H new ATOM 0 HA HIS A 34 -9.431 -3.184 -11.711 1.00 1.84 H new ATOM 0 HB2 HIS A 34 -11.325 -3.554 -10.109 1.00 2.49 H new ATOM 0 HB3 HIS A 34 -11.490 -4.482 -11.586 1.00 2.49 H new ATOM 0 HD2 HIS A 34 -10.712 -5.123 -7.771 1.00 3.86 H new ATOM 0 HE1 HIS A 34 -11.225 -8.869 -9.651 1.00 3.35 H new ATOM 0 HE2 HIS A 34 -10.924 -7.720 -7.380 1.00 4.01 H new ATOM 532 N LYS A 35 -8.269 -4.760 -9.049 1.00 1.26 N ATOM 533 CA LYS A 35 -7.466 -4.550 -7.808 1.00 1.07 C ATOM 534 C LYS A 35 -5.995 -4.308 -8.183 1.00 0.80 C ATOM 535 O LYS A 35 -5.212 -3.846 -7.376 1.00 0.80 O ATOM 536 CB LYS A 35 -7.574 -5.785 -6.908 1.00 1.18 C ATOM 537 CG LYS A 35 -7.145 -7.032 -7.687 1.00 2.18 C ATOM 538 CD LYS A 35 -6.895 -8.183 -6.711 1.00 2.82 C ATOM 539 CE LYS A 35 -5.957 -9.204 -7.355 1.00 4.55 C ATOM 540 NZ LYS A 35 -5.772 -10.360 -6.433 1.00 5.39 N ATOM 0 H LYS A 35 -8.488 -5.733 -9.261 1.00 1.26 H new ATOM 0 HA LYS A 35 -7.849 -3.682 -7.272 1.00 1.07 H new ATOM 0 HB2 LYS A 35 -6.944 -5.661 -6.027 1.00 1.18 H new ATOM 0 HB3 LYS A 35 -8.598 -5.900 -6.554 1.00 1.18 H new ATOM 0 HG2 LYS A 35 -7.918 -7.310 -8.403 1.00 2.18 H new ATOM 0 HG3 LYS A 35 -6.241 -6.823 -8.259 1.00 2.18 H new ATOM 0 HD2 LYS A 35 -6.457 -7.803 -5.788 1.00 2.82 H new ATOM 0 HD3 LYS A 35 -7.839 -8.658 -6.444 1.00 2.82 H new ATOM 0 HE2 LYS A 35 -6.370 -9.545 -8.304 1.00 4.55 H new ATOM 0 HE3 LYS A 35 -4.994 -8.742 -7.574 1.00 4.55 H new ATOM 0 HZ1 LYS A 35 -5.134 -11.055 -6.871 1.00 5.39 H new ATOM 0 HZ2 LYS A 35 -5.360 -10.028 -5.538 1.00 5.39 H new ATOM 0 HZ3 LYS A 35 -6.693 -10.806 -6.246 1.00 5.39 H new ATOM 554 N TYR A 36 -5.614 -4.614 -9.404 1.00 0.78 N ATOM 555 CA TYR A 36 -4.206 -4.398 -9.842 1.00 0.69 C ATOM 556 C TYR A 36 -3.860 -2.905 -9.702 1.00 0.62 C ATOM 557 O TYR A 36 -2.790 -2.550 -9.243 1.00 0.68 O ATOM 558 CB TYR A 36 -4.071 -4.880 -11.304 1.00 0.89 C ATOM 559 CG TYR A 36 -2.788 -4.395 -11.949 1.00 1.03 C ATOM 560 CD1 TYR A 36 -1.596 -4.353 -11.215 1.00 1.66 C ATOM 561 CD2 TYR A 36 -2.797 -4.001 -13.289 1.00 2.53 C ATOM 562 CE1 TYR A 36 -0.417 -3.917 -11.821 1.00 1.67 C ATOM 563 CE2 TYR A 36 -1.619 -3.563 -13.897 1.00 2.79 C ATOM 564 CZ TYR A 36 -0.426 -3.520 -13.164 1.00 1.58 C ATOM 565 OH TYR A 36 0.739 -3.088 -13.765 1.00 1.90 O ATOM 0 H TYR A 36 -6.228 -5.007 -10.117 1.00 0.78 H new ATOM 0 HA TYR A 36 -3.509 -4.964 -9.224 1.00 0.69 H new ATOM 0 HB2 TYR A 36 -4.100 -5.969 -11.330 1.00 0.89 H new ATOM 0 HB3 TYR A 36 -4.924 -4.525 -11.882 1.00 0.89 H new ATOM 0 HD1 TYR A 36 -1.589 -4.658 -10.179 1.00 1.66 H new ATOM 0 HD2 TYR A 36 -3.716 -4.035 -13.855 1.00 2.53 H new ATOM 0 HE1 TYR A 36 0.502 -3.886 -11.255 1.00 1.67 H new ATOM 0 HE2 TYR A 36 -1.627 -3.257 -14.933 1.00 2.79 H new ATOM 0 HH TYR A 36 0.557 -2.851 -14.699 1.00 1.90 H new ATOM 575 N ASN A 37 -4.765 -2.037 -10.076 1.00 0.61 N ATOM 576 CA ASN A 37 -4.504 -0.572 -9.948 1.00 0.61 C ATOM 577 C ASN A 37 -4.606 -0.158 -8.471 1.00 0.53 C ATOM 578 O ASN A 37 -4.092 0.866 -8.069 1.00 0.56 O ATOM 579 CB ASN A 37 -5.538 0.203 -10.768 1.00 0.71 C ATOM 580 CG ASN A 37 -5.044 0.349 -12.208 1.00 1.68 C ATOM 581 OD1 ASN A 37 -3.856 0.327 -12.461 1.00 2.80 O ATOM 582 ND2 ASN A 37 -5.913 0.499 -13.171 1.00 2.49 N ATOM 0 H ASN A 37 -5.676 -2.281 -10.465 1.00 0.61 H new ATOM 0 HA ASN A 37 -3.504 -0.348 -10.318 1.00 0.61 H new ATOM 0 HB2 ASN A 37 -6.495 -0.319 -10.752 1.00 0.71 H new ATOM 0 HB3 ASN A 37 -5.703 1.186 -10.328 1.00 0.71 H new ATOM 0 HD21 ASN A 37 -5.594 0.598 -14.135 1.00 2.49 H new ATOM 0 HD22 ASN A 37 -6.911 0.518 -12.959 1.00 2.49 H new ATOM 589 N ALA A 38 -5.271 -0.951 -7.664 1.00 0.56 N ATOM 590 CA ALA A 38 -5.425 -0.628 -6.212 1.00 0.56 C ATOM 591 C ALA A 38 -4.055 -0.409 -5.558 1.00 0.49 C ATOM 592 O ALA A 38 -3.900 0.407 -4.669 1.00 0.50 O ATOM 593 CB ALA A 38 -6.120 -1.810 -5.525 1.00 0.62 C ATOM 0 H ALA A 38 -5.719 -1.820 -7.956 1.00 0.56 H new ATOM 0 HA ALA A 38 -6.012 0.284 -6.108 1.00 0.56 H new ATOM 0 HB1 ALA A 38 -6.242 -1.594 -4.464 1.00 0.62 H new ATOM 0 HB2 ALA A 38 -7.099 -1.970 -5.977 1.00 0.62 H new ATOM 0 HB3 ALA A 38 -5.514 -2.708 -5.645 1.00 0.62 H new ATOM 599 N TYR A 39 -3.073 -1.152 -5.984 1.00 0.53 N ATOM 600 CA TYR A 39 -1.703 -1.024 -5.379 1.00 0.58 C ATOM 601 C TYR A 39 -0.889 0.021 -6.140 1.00 0.62 C ATOM 602 O TYR A 39 0.103 0.517 -5.644 1.00 0.63 O ATOM 603 CB TYR A 39 -0.945 -2.372 -5.412 1.00 0.67 C ATOM 604 CG TYR A 39 -1.893 -3.528 -5.629 1.00 0.77 C ATOM 605 CD1 TYR A 39 -2.919 -3.771 -4.710 1.00 1.73 C ATOM 606 CD2 TYR A 39 -1.752 -4.343 -6.754 1.00 2.44 C ATOM 607 CE1 TYR A 39 -3.802 -4.834 -4.914 1.00 1.61 C ATOM 608 CE2 TYR A 39 -2.634 -5.407 -6.960 1.00 2.64 C ATOM 609 CZ TYR A 39 -3.661 -5.654 -6.041 1.00 1.10 C ATOM 610 OH TYR A 39 -4.532 -6.705 -6.243 1.00 1.30 O ATOM 0 H TYR A 39 -3.153 -1.847 -6.727 1.00 0.53 H new ATOM 0 HA TYR A 39 -1.828 -0.717 -4.341 1.00 0.58 H new ATOM 0 HB2 TYR A 39 -0.201 -2.354 -6.208 1.00 0.67 H new ATOM 0 HB3 TYR A 39 -0.406 -2.512 -4.475 1.00 0.67 H new ATOM 0 HD1 TYR A 39 -3.029 -3.137 -3.843 1.00 1.73 H new ATOM 0 HD2 TYR A 39 -0.962 -4.151 -7.465 1.00 2.44 H new ATOM 0 HE1 TYR A 39 -4.593 -5.024 -4.203 1.00 1.61 H new ATOM 0 HE2 TYR A 39 -2.523 -6.039 -7.829 1.00 2.64 H new ATOM 0 HH TYR A 39 -4.107 -7.541 -5.959 1.00 1.30 H new ATOM 620 N ARG A 40 -1.291 0.353 -7.337 1.00 0.71 N ATOM 621 CA ARG A 40 -0.541 1.364 -8.126 1.00 0.81 C ATOM 622 C ARG A 40 -0.742 2.743 -7.482 1.00 0.71 C ATOM 623 O ARG A 40 0.204 3.476 -7.251 1.00 0.69 O ATOM 624 CB ARG A 40 -1.078 1.358 -9.564 1.00 0.99 C ATOM 625 CG ARG A 40 0.058 1.055 -10.551 1.00 1.02 C ATOM 626 CD ARG A 40 1.142 2.137 -10.461 1.00 1.25 C ATOM 627 NE ARG A 40 1.527 2.592 -11.842 1.00 2.00 N ATOM 628 CZ ARG A 40 1.890 1.748 -12.786 1.00 2.56 C ATOM 629 NH1 ARG A 40 2.132 0.486 -12.522 1.00 3.04 N ATOM 630 NH2 ARG A 40 2.074 2.191 -14.000 1.00 3.63 N ATOM 0 H ARG A 40 -2.111 -0.036 -7.802 1.00 0.71 H new ATOM 0 HA ARG A 40 0.524 1.133 -8.141 1.00 0.81 H new ATOM 0 HB2 ARG A 40 -1.865 0.611 -9.663 1.00 0.99 H new ATOM 0 HB3 ARG A 40 -1.525 2.324 -9.797 1.00 0.99 H new ATOM 0 HG2 ARG A 40 0.490 0.079 -10.331 1.00 1.02 H new ATOM 0 HG3 ARG A 40 -0.336 1.008 -11.566 1.00 1.02 H new ATOM 0 HD2 ARG A 40 0.776 2.983 -9.879 1.00 1.25 H new ATOM 0 HD3 ARG A 40 2.016 1.746 -9.941 1.00 1.25 H new ATOM 0 HE ARG A 40 1.506 3.589 -12.055 1.00 2.00 H new ATOM 0 HH11 ARG A 40 2.040 0.138 -11.568 1.00 3.04 H new ATOM 0 HH12 ARG A 40 2.412 -0.147 -13.271 1.00 3.04 H new ATOM 0 HH21 ARG A 40 1.937 3.180 -14.208 1.00 3.63 H new ATOM 0 HH22 ARG A 40 2.355 1.548 -14.740 1.00 3.63 H new ATOM 644 N LYS A 41 -1.968 3.090 -7.180 1.00 0.72 N ATOM 645 CA LYS A 41 -2.246 4.412 -6.543 1.00 0.71 C ATOM 646 C LYS A 41 -1.803 4.373 -5.077 1.00 0.55 C ATOM 647 O LYS A 41 -1.171 5.293 -4.588 1.00 0.51 O ATOM 648 CB LYS A 41 -3.744 4.710 -6.615 1.00 0.83 C ATOM 649 CG LYS A 41 -4.214 4.626 -8.068 1.00 1.35 C ATOM 650 CD LYS A 41 -5.734 4.453 -8.107 1.00 2.19 C ATOM 651 CE LYS A 41 -6.171 4.105 -9.531 1.00 3.15 C ATOM 652 NZ LYS A 41 -7.659 4.054 -9.595 1.00 4.13 N ATOM 0 H LYS A 41 -2.791 2.512 -7.348 1.00 0.72 H new ATOM 0 HA LYS A 41 -1.696 5.192 -7.070 1.00 0.71 H new ATOM 0 HB2 LYS A 41 -4.297 3.998 -6.002 1.00 0.83 H new ATOM 0 HB3 LYS A 41 -3.947 5.703 -6.213 1.00 0.83 H new ATOM 0 HG2 LYS A 41 -3.927 5.529 -8.606 1.00 1.35 H new ATOM 0 HG3 LYS A 41 -3.730 3.788 -8.570 1.00 1.35 H new ATOM 0 HD2 LYS A 41 -6.039 3.665 -7.419 1.00 2.19 H new ATOM 0 HD3 LYS A 41 -6.224 5.370 -7.779 1.00 2.19 H new ATOM 0 HE2 LYS A 41 -5.791 4.849 -10.231 1.00 3.15 H new ATOM 0 HE3 LYS A 41 -5.750 3.144 -9.827 1.00 3.15 H new ATOM 0 HZ1 LYS A 41 -7.957 3.817 -10.563 1.00 4.13 H new ATOM 0 HZ2 LYS A 41 -8.010 3.329 -8.938 1.00 4.13 H new ATOM 0 HZ3 LYS A 41 -8.050 4.980 -9.329 1.00 4.13 H new ATOM 666 N ALA A 42 -2.127 3.315 -4.374 1.00 0.52 N ATOM 667 CA ALA A 42 -1.722 3.212 -2.941 1.00 0.46 C ATOM 668 C ALA A 42 -0.199 3.187 -2.834 1.00 0.43 C ATOM 669 O ALA A 42 0.356 3.543 -1.820 1.00 0.70 O ATOM 670 CB ALA A 42 -2.292 1.926 -2.331 1.00 0.51 C ATOM 0 H ALA A 42 -2.655 2.519 -4.733 1.00 0.52 H new ATOM 0 HA ALA A 42 -2.111 4.075 -2.401 1.00 0.46 H new ATOM 0 HB1 ALA A 42 -1.993 1.856 -1.285 1.00 0.51 H new ATOM 0 HB2 ALA A 42 -3.380 1.943 -2.397 1.00 0.51 H new ATOM 0 HB3 ALA A 42 -1.909 1.064 -2.876 1.00 0.51 H new ATOM 676 N ALA A 43 0.476 2.767 -3.872 1.00 0.59 N ATOM 677 CA ALA A 43 1.965 2.710 -3.835 1.00 0.65 C ATOM 678 C ALA A 43 2.551 4.092 -4.140 1.00 0.54 C ATOM 679 O ALA A 43 3.670 4.388 -3.768 1.00 0.59 O ATOM 680 CB ALA A 43 2.453 1.708 -4.874 1.00 0.90 C ATOM 0 H ALA A 43 0.056 2.459 -4.749 1.00 0.59 H new ATOM 0 HA ALA A 43 2.290 2.400 -2.842 1.00 0.65 H new ATOM 0 HB1 ALA A 43 3.542 1.662 -4.852 1.00 0.90 H new ATOM 0 HB2 ALA A 43 2.043 0.723 -4.650 1.00 0.90 H new ATOM 0 HB3 ALA A 43 2.123 2.021 -5.865 1.00 0.90 H new ATOM 686 N SER A 44 1.811 4.936 -4.812 1.00 0.58 N ATOM 687 CA SER A 44 2.334 6.297 -5.129 1.00 0.62 C ATOM 688 C SER A 44 2.285 7.164 -3.865 1.00 0.50 C ATOM 689 O SER A 44 3.086 8.060 -3.685 1.00 0.53 O ATOM 690 CB SER A 44 1.471 6.935 -6.218 1.00 0.87 C ATOM 691 OG SER A 44 2.149 8.065 -6.751 1.00 1.99 O ATOM 0 H SER A 44 0.870 4.742 -5.154 1.00 0.58 H new ATOM 0 HA SER A 44 3.363 6.220 -5.481 1.00 0.62 H new ATOM 0 HB2 SER A 44 1.268 6.212 -7.008 1.00 0.87 H new ATOM 0 HB3 SER A 44 0.508 7.235 -5.806 1.00 0.87 H new ATOM 0 HG SER A 44 1.600 8.476 -7.451 1.00 1.99 H new ATOM 697 N VAL A 45 1.340 6.903 -2.993 1.00 0.49 N ATOM 698 CA VAL A 45 1.220 7.709 -1.740 1.00 0.61 C ATOM 699 C VAL A 45 2.034 7.063 -0.604 1.00 0.61 C ATOM 700 O VAL A 45 2.545 7.746 0.263 1.00 0.90 O ATOM 701 CB VAL A 45 -0.263 7.803 -1.346 1.00 0.77 C ATOM 702 CG1 VAL A 45 -0.828 6.403 -1.082 1.00 0.73 C ATOM 703 CG2 VAL A 45 -0.416 8.659 -0.084 1.00 0.93 C ATOM 0 H VAL A 45 0.645 6.164 -3.097 1.00 0.49 H new ATOM 0 HA VAL A 45 1.616 8.709 -1.914 1.00 0.61 H new ATOM 0 HB VAL A 45 -0.813 8.264 -2.166 1.00 0.77 H new ATOM 0 HG11 VAL A 45 -1.879 6.481 -0.804 1.00 0.73 H new ATOM 0 HG12 VAL A 45 -0.736 5.797 -1.984 1.00 0.73 H new ATOM 0 HG13 VAL A 45 -0.272 5.933 -0.271 1.00 0.73 H new ATOM 0 HG21 VAL A 45 -1.470 8.721 0.188 1.00 0.93 H new ATOM 0 HG22 VAL A 45 0.144 8.205 0.734 1.00 0.93 H new ATOM 0 HG23 VAL A 45 -0.032 9.661 -0.275 1.00 0.93 H new ATOM 713 N ILE A 46 2.144 5.758 -0.597 1.00 0.53 N ATOM 714 CA ILE A 46 2.911 5.066 0.487 1.00 0.75 C ATOM 715 C ILE A 46 4.419 5.240 0.226 1.00 0.75 C ATOM 716 O ILE A 46 5.179 5.565 1.120 1.00 0.93 O ATOM 717 CB ILE A 46 2.476 3.569 0.518 1.00 0.95 C ATOM 718 CG1 ILE A 46 1.506 3.351 1.682 1.00 1.03 C ATOM 719 CG2 ILE A 46 3.659 2.603 0.682 1.00 2.08 C ATOM 720 CD1 ILE A 46 0.167 4.014 1.370 1.00 1.12 C ATOM 0 H ILE A 46 1.735 5.139 -1.297 1.00 0.53 H new ATOM 0 HA ILE A 46 2.701 5.497 1.466 1.00 0.75 H new ATOM 0 HB ILE A 46 2.005 3.355 -0.442 1.00 0.95 H new ATOM 0 HG12 ILE A 46 1.363 2.284 1.853 1.00 1.03 H new ATOM 0 HG13 ILE A 46 1.924 3.768 2.599 1.00 1.03 H new ATOM 0 HG21 ILE A 46 3.292 1.577 0.696 1.00 2.08 H new ATOM 0 HG22 ILE A 46 4.350 2.729 -0.151 1.00 2.08 H new ATOM 0 HG23 ILE A 46 4.176 2.816 1.618 1.00 2.08 H new ATOM 0 HD11 ILE A 46 -0.520 3.856 2.202 1.00 1.12 H new ATOM 0 HD12 ILE A 46 0.316 5.083 1.221 1.00 1.12 H new ATOM 0 HD13 ILE A 46 -0.253 3.577 0.464 1.00 1.12 H new ATOM 732 N ALA A 47 4.848 5.019 -0.987 1.00 0.66 N ATOM 733 CA ALA A 47 6.296 5.160 -1.312 1.00 0.74 C ATOM 734 C ALA A 47 6.722 6.614 -1.098 1.00 0.73 C ATOM 735 O ALA A 47 7.772 6.882 -0.546 1.00 0.83 O ATOM 736 CB ALA A 47 6.532 4.744 -2.759 1.00 0.81 C ATOM 0 H ALA A 47 4.255 4.746 -1.770 1.00 0.66 H new ATOM 0 HA ALA A 47 6.889 4.518 -0.660 1.00 0.74 H new ATOM 0 HB1 ALA A 47 7.590 4.846 -2.999 1.00 0.81 H new ATOM 0 HB2 ALA A 47 6.228 3.706 -2.893 1.00 0.81 H new ATOM 0 HB3 ALA A 47 5.947 5.382 -3.421 1.00 0.81 H new ATOM 742 N LYS A 48 5.897 7.551 -1.493 1.00 0.67 N ATOM 743 CA LYS A 48 6.236 8.988 -1.267 1.00 0.72 C ATOM 744 C LYS A 48 6.176 9.245 0.243 1.00 0.79 C ATOM 745 O LYS A 48 6.902 10.056 0.782 1.00 0.87 O ATOM 746 CB LYS A 48 5.217 9.879 -1.985 1.00 0.75 C ATOM 747 CG LYS A 48 5.816 11.272 -2.201 1.00 1.50 C ATOM 748 CD LYS A 48 4.717 12.328 -2.065 1.00 2.44 C ATOM 749 CE LYS A 48 5.328 13.723 -2.211 1.00 3.37 C ATOM 750 NZ LYS A 48 6.085 14.067 -0.974 1.00 4.96 N ATOM 0 H LYS A 48 5.006 7.383 -1.961 1.00 0.67 H new ATOM 0 HA LYS A 48 7.229 9.215 -1.656 1.00 0.72 H new ATOM 0 HB2 LYS A 48 4.943 9.437 -2.943 1.00 0.75 H new ATOM 0 HB3 LYS A 48 4.303 9.952 -1.395 1.00 0.75 H new ATOM 0 HG2 LYS A 48 6.605 11.457 -1.472 1.00 1.50 H new ATOM 0 HG3 LYS A 48 6.274 11.333 -3.188 1.00 1.50 H new ATOM 0 HD2 LYS A 48 3.953 12.173 -2.826 1.00 2.44 H new ATOM 0 HD3 LYS A 48 4.226 12.234 -1.097 1.00 2.44 H new ATOM 0 HE2 LYS A 48 5.991 13.752 -3.076 1.00 3.37 H new ATOM 0 HE3 LYS A 48 4.543 14.459 -2.386 1.00 3.37 H new ATOM 0 HZ1 LYS A 48 6.297 15.085 -0.969 1.00 4.96 H new ATOM 0 HZ2 LYS A 48 5.513 13.828 -0.139 1.00 4.96 H new ATOM 0 HZ3 LYS A 48 6.974 13.528 -0.950 1.00 4.96 H new ATOM 764 N TYR A 49 5.325 8.520 0.926 1.00 0.88 N ATOM 765 CA TYR A 49 5.196 8.645 2.409 1.00 1.06 C ATOM 766 C TYR A 49 6.580 8.392 3.044 1.00 1.05 C ATOM 767 O TYR A 49 7.389 7.711 2.444 1.00 1.13 O ATOM 768 CB TYR A 49 4.223 7.524 2.871 1.00 1.56 C ATOM 769 CG TYR A 49 3.068 7.990 3.748 1.00 1.22 C ATOM 770 CD1 TYR A 49 2.955 9.305 4.218 1.00 1.51 C ATOM 771 CD2 TYR A 49 2.083 7.053 4.083 1.00 2.71 C ATOM 772 CE1 TYR A 49 1.865 9.679 5.014 1.00 1.52 C ATOM 773 CE2 TYR A 49 0.996 7.426 4.879 1.00 2.81 C ATOM 774 CZ TYR A 49 0.885 8.738 5.344 1.00 1.45 C ATOM 775 OH TYR A 49 -0.188 9.103 6.130 1.00 1.86 O ATOM 0 H TYR A 49 4.700 7.831 0.507 1.00 0.88 H new ATOM 0 HA TYR A 49 4.833 9.631 2.698 1.00 1.06 H new ATOM 0 HB2 TYR A 49 3.813 7.034 1.988 1.00 1.56 H new ATOM 0 HB3 TYR A 49 4.793 6.772 3.417 1.00 1.56 H new ATOM 0 HD1 TYR A 49 3.711 10.033 3.965 1.00 1.51 H new ATOM 0 HD2 TYR A 49 2.163 6.037 3.725 1.00 2.71 H new ATOM 0 HE1 TYR A 49 1.781 10.694 5.373 1.00 1.52 H new ATOM 0 HE2 TYR A 49 0.240 6.698 5.135 1.00 2.81 H new ATOM 0 HH TYR A 49 -1.021 8.814 5.702 1.00 1.86 H new ATOM 785 N PRO A 50 6.817 8.883 4.252 1.00 1.13 N ATOM 786 CA PRO A 50 8.090 8.618 4.928 1.00 1.32 C ATOM 787 C PRO A 50 8.177 7.116 5.263 1.00 1.45 C ATOM 788 O PRO A 50 9.213 6.640 5.680 1.00 1.68 O ATOM 789 CB PRO A 50 8.055 9.464 6.209 1.00 1.49 C ATOM 790 CG PRO A 50 6.698 10.203 6.239 1.00 1.34 C ATOM 791 CD PRO A 50 5.884 9.722 5.028 1.00 1.22 C ATOM 0 HA PRO A 50 8.956 8.870 4.316 1.00 1.32 H new ATOM 0 HB2 PRO A 50 8.167 8.832 7.090 1.00 1.49 H new ATOM 0 HB3 PRO A 50 8.880 10.176 6.221 1.00 1.49 H new ATOM 0 HG2 PRO A 50 6.167 9.991 7.167 1.00 1.34 H new ATOM 0 HG3 PRO A 50 6.848 11.282 6.196 1.00 1.34 H new ATOM 0 HD2 PRO A 50 5.009 9.153 5.341 1.00 1.22 H new ATOM 0 HD3 PRO A 50 5.523 10.563 4.436 1.00 1.22 H new ATOM 799 N HIS A 51 7.088 6.366 5.080 1.00 1.40 N ATOM 800 CA HIS A 51 7.084 4.899 5.367 1.00 1.59 C ATOM 801 C HIS A 51 6.884 4.664 6.861 1.00 1.42 C ATOM 802 O HIS A 51 6.765 5.590 7.634 1.00 1.80 O ATOM 803 CB HIS A 51 8.375 4.214 4.906 1.00 2.04 C ATOM 804 CG HIS A 51 8.806 4.742 3.562 1.00 1.78 C ATOM 805 ND1 HIS A 51 8.194 4.351 2.381 1.00 2.51 N ATOM 806 CD2 HIS A 51 9.792 5.625 3.198 1.00 2.91 C ATOM 807 CE1 HIS A 51 8.815 4.992 1.373 1.00 3.17 C ATOM 808 NE2 HIS A 51 9.796 5.781 1.816 1.00 3.22 N ATOM 0 H HIS A 51 6.198 6.730 4.739 1.00 1.40 H new ATOM 0 HA HIS A 51 6.260 4.460 4.805 1.00 1.59 H new ATOM 0 HB2 HIS A 51 9.164 4.383 5.639 1.00 2.04 H new ATOM 0 HB3 HIS A 51 8.220 3.137 4.847 1.00 2.04 H new ATOM 0 HD2 HIS A 51 10.463 6.123 3.882 1.00 2.91 H new ATOM 0 HE1 HIS A 51 8.551 4.881 0.332 1.00 3.17 H new ATOM 0 HE2 HIS A 51 10.415 6.371 1.261 1.00 3.22 H new ATOM 816 N LYS A 52 6.828 3.420 7.256 1.00 1.41 N ATOM 817 CA LYS A 52 6.608 3.065 8.687 1.00 1.33 C ATOM 818 C LYS A 52 5.191 3.493 9.102 1.00 1.22 C ATOM 819 O LYS A 52 4.269 2.701 9.051 1.00 2.60 O ATOM 820 CB LYS A 52 7.678 3.725 9.573 1.00 1.47 C ATOM 821 CG LYS A 52 7.728 3.012 10.926 1.00 2.01 C ATOM 822 CD LYS A 52 6.746 3.677 11.892 1.00 2.59 C ATOM 823 CE LYS A 52 7.216 3.455 13.332 1.00 3.55 C ATOM 824 NZ LYS A 52 7.432 1.998 13.567 1.00 4.66 N ATOM 0 H LYS A 52 6.928 2.619 6.633 1.00 1.41 H new ATOM 0 HA LYS A 52 6.697 1.986 8.817 1.00 1.33 H new ATOM 0 HB2 LYS A 52 8.652 3.673 9.086 1.00 1.47 H new ATOM 0 HB3 LYS A 52 7.448 4.781 9.714 1.00 1.47 H new ATOM 0 HG2 LYS A 52 7.476 1.959 10.803 1.00 2.01 H new ATOM 0 HG3 LYS A 52 8.738 3.053 11.333 1.00 2.01 H new ATOM 0 HD2 LYS A 52 6.678 4.744 11.681 1.00 2.59 H new ATOM 0 HD3 LYS A 52 5.748 3.261 11.756 1.00 2.59 H new ATOM 0 HE2 LYS A 52 8.140 4.004 13.513 1.00 3.55 H new ATOM 0 HE3 LYS A 52 6.474 3.841 14.031 1.00 3.55 H new ATOM 0 HZ1 LYS A 52 7.416 1.805 14.589 1.00 4.66 H new ATOM 0 HZ2 LYS A 52 6.677 1.455 13.100 1.00 4.66 H new ATOM 0 HZ3 LYS A 52 8.353 1.716 13.176 1.00 4.66 H new ATOM 838 N ILE A 53 4.995 4.731 9.499 1.00 1.85 N ATOM 839 CA ILE A 53 3.626 5.193 9.897 1.00 1.75 C ATOM 840 C ILE A 53 3.174 4.424 11.139 1.00 1.78 C ATOM 841 O ILE A 53 2.949 3.229 11.092 1.00 1.78 O ATOM 842 CB ILE A 53 2.630 4.948 8.750 1.00 1.87 C ATOM 843 CG1 ILE A 53 3.232 5.407 7.415 1.00 3.34 C ATOM 844 CG2 ILE A 53 1.345 5.735 9.009 1.00 1.70 C ATOM 845 CD1 ILE A 53 2.380 4.869 6.265 1.00 3.75 C ATOM 0 H ILE A 53 5.725 5.440 9.564 1.00 1.85 H new ATOM 0 HA ILE A 53 3.658 6.260 10.116 1.00 1.75 H new ATOM 0 HB ILE A 53 2.412 3.881 8.701 1.00 1.87 H new ATOM 0 HG12 ILE A 53 3.271 6.496 7.376 1.00 3.34 H new ATOM 0 HG13 ILE A 53 4.257 5.048 7.322 1.00 3.34 H new ATOM 0 HG21 ILE A 53 0.641 5.560 8.195 1.00 1.70 H new ATOM 0 HG22 ILE A 53 0.901 5.408 9.949 1.00 1.70 H new ATOM 0 HG23 ILE A 53 1.575 6.799 9.067 1.00 1.70 H new ATOM 0 HD11 ILE A 53 2.805 5.193 5.315 1.00 3.75 H new ATOM 0 HD12 ILE A 53 2.364 3.780 6.303 1.00 3.75 H new ATOM 0 HD13 ILE A 53 1.363 5.250 6.357 1.00 3.75 H new ATOM 857 N LYS A 54 3.048 5.102 12.252 1.00 2.01 N ATOM 858 CA LYS A 54 2.621 4.419 13.509 1.00 2.13 C ATOM 859 C LYS A 54 1.090 4.450 13.632 1.00 2.24 C ATOM 860 O LYS A 54 0.548 4.867 14.640 1.00 3.33 O ATOM 861 CB LYS A 54 3.263 5.123 14.716 1.00 2.58 C ATOM 862 CG LYS A 54 2.769 6.575 14.810 1.00 3.36 C ATOM 863 CD LYS A 54 3.913 7.479 15.274 1.00 4.24 C ATOM 864 CE LYS A 54 3.336 8.720 15.960 1.00 5.20 C ATOM 865 NZ LYS A 54 2.484 8.304 17.110 1.00 4.98 N ATOM 0 H LYS A 54 3.223 6.103 12.343 1.00 2.01 H new ATOM 0 HA LYS A 54 2.947 3.379 13.483 1.00 2.13 H new ATOM 0 HB2 LYS A 54 3.015 4.587 15.632 1.00 2.58 H new ATOM 0 HB3 LYS A 54 4.349 5.106 14.620 1.00 2.58 H new ATOM 0 HG2 LYS A 54 2.400 6.908 13.840 1.00 3.36 H new ATOM 0 HG3 LYS A 54 1.934 6.641 15.508 1.00 3.36 H new ATOM 0 HD2 LYS A 54 4.562 6.938 15.963 1.00 4.24 H new ATOM 0 HD3 LYS A 54 4.527 7.773 14.423 1.00 4.24 H new ATOM 0 HE2 LYS A 54 4.143 9.365 16.307 1.00 5.20 H new ATOM 0 HE3 LYS A 54 2.748 9.300 15.249 1.00 5.20 H new ATOM 0 HZ1 LYS A 54 2.468 9.062 17.822 1.00 4.98 H new ATOM 0 HZ2 LYS A 54 1.516 8.122 16.777 1.00 4.98 H new ATOM 0 HZ3 LYS A 54 2.873 7.438 17.535 1.00 4.98 H new ATOM 879 N SER A 55 0.390 4.009 12.615 1.00 1.96 N ATOM 880 CA SER A 55 -1.103 4.009 12.672 1.00 2.04 C ATOM 881 C SER A 55 -1.670 3.386 11.395 1.00 1.84 C ATOM 882 O SER A 55 -1.043 3.409 10.353 1.00 2.74 O ATOM 883 CB SER A 55 -1.609 5.448 12.802 1.00 2.55 C ATOM 884 OG SER A 55 -3.029 5.450 12.768 1.00 3.00 O ATOM 0 H SER A 55 0.789 3.649 11.748 1.00 1.96 H new ATOM 0 HA SER A 55 -1.429 3.426 13.534 1.00 2.04 H new ATOM 0 HB2 SER A 55 -1.255 5.887 13.735 1.00 2.55 H new ATOM 0 HB3 SER A 55 -1.213 6.060 11.991 1.00 2.55 H new ATOM 0 HG SER A 55 -3.357 6.370 12.853 1.00 3.00 H new ATOM 890 N GLY A 56 -2.853 2.832 11.472 1.00 1.40 N ATOM 891 CA GLY A 56 -3.476 2.206 10.268 1.00 1.42 C ATOM 892 C GLY A 56 -4.455 3.193 9.623 1.00 1.23 C ATOM 893 O GLY A 56 -4.721 3.127 8.437 1.00 1.35 O ATOM 0 H GLY A 56 -3.416 2.786 12.321 1.00 1.40 H new ATOM 0 HA2 GLY A 56 -2.704 1.924 9.552 1.00 1.42 H new ATOM 0 HA3 GLY A 56 -3.999 1.292 10.550 1.00 1.42 H new ATOM 897 N ALA A 57 -4.985 4.114 10.393 1.00 1.17 N ATOM 898 CA ALA A 57 -5.941 5.116 9.830 1.00 1.20 C ATOM 899 C ALA A 57 -5.243 5.967 8.758 1.00 1.10 C ATOM 900 O ALA A 57 -5.889 6.634 7.975 1.00 1.15 O ATOM 901 CB ALA A 57 -6.438 6.027 10.954 1.00 1.30 C ATOM 0 H ALA A 57 -4.795 4.214 11.390 1.00 1.17 H new ATOM 0 HA ALA A 57 -6.783 4.592 9.377 1.00 1.20 H new ATOM 0 HB1 ALA A 57 -7.136 6.759 10.547 1.00 1.30 H new ATOM 0 HB2 ALA A 57 -6.942 5.428 11.712 1.00 1.30 H new ATOM 0 HB3 ALA A 57 -5.591 6.544 11.405 1.00 1.30 H new ATOM 907 N GLU A 58 -3.931 5.955 8.722 1.00 1.06 N ATOM 908 CA GLU A 58 -3.181 6.759 7.708 1.00 1.05 C ATOM 909 C GLU A 58 -3.642 6.406 6.288 1.00 0.99 C ATOM 910 O GLU A 58 -3.585 7.222 5.389 1.00 0.92 O ATOM 911 CB GLU A 58 -1.690 6.438 7.836 1.00 1.31 C ATOM 912 CG GLU A 58 -1.479 4.919 7.722 1.00 3.72 C ATOM 913 CD GLU A 58 -0.936 4.570 6.333 1.00 5.40 C ATOM 914 OE1 GLU A 58 -1.375 5.182 5.374 1.00 6.23 O ATOM 915 OE2 GLU A 58 -0.093 3.693 6.254 1.00 6.42 O ATOM 0 H GLU A 58 -3.344 5.417 9.359 1.00 1.06 H new ATOM 0 HA GLU A 58 -3.368 7.818 7.886 1.00 1.05 H new ATOM 0 HB2 GLU A 58 -1.128 6.953 7.057 1.00 1.31 H new ATOM 0 HB3 GLU A 58 -1.311 6.797 8.793 1.00 1.31 H new ATOM 0 HG2 GLU A 58 -0.783 4.581 8.489 1.00 3.72 H new ATOM 0 HG3 GLU A 58 -2.421 4.398 7.895 1.00 3.72 H new ATOM 922 N ALA A 59 -4.073 5.190 6.077 1.00 1.16 N ATOM 923 CA ALA A 59 -4.514 4.771 4.712 1.00 1.27 C ATOM 924 C ALA A 59 -5.689 5.635 4.242 1.00 1.08 C ATOM 925 O ALA A 59 -5.791 5.970 3.076 1.00 1.07 O ATOM 926 CB ALA A 59 -4.943 3.303 4.750 1.00 1.68 C ATOM 0 H ALA A 59 -4.139 4.466 6.793 1.00 1.16 H new ATOM 0 HA ALA A 59 -3.685 4.898 4.016 1.00 1.27 H new ATOM 0 HB1 ALA A 59 -5.266 2.992 3.756 1.00 1.68 H new ATOM 0 HB2 ALA A 59 -4.102 2.686 5.068 1.00 1.68 H new ATOM 0 HB3 ALA A 59 -5.767 3.183 5.453 1.00 1.68 H new ATOM 932 N LYS A 60 -6.579 5.985 5.134 1.00 1.08 N ATOM 933 CA LYS A 60 -7.755 6.815 4.737 1.00 1.14 C ATOM 934 C LYS A 60 -7.383 8.303 4.731 1.00 0.98 C ATOM 935 O LYS A 60 -7.830 9.050 3.881 1.00 1.24 O ATOM 936 CB LYS A 60 -8.900 6.582 5.727 1.00 1.39 C ATOM 937 CG LYS A 60 -9.676 5.327 5.324 1.00 1.77 C ATOM 938 CD LYS A 60 -10.479 4.817 6.522 1.00 1.93 C ATOM 939 CE LYS A 60 -11.529 3.813 6.045 1.00 2.79 C ATOM 940 NZ LYS A 60 -11.846 2.863 7.148 1.00 3.37 N ATOM 0 H LYS A 60 -6.542 5.732 6.121 1.00 1.08 H new ATOM 0 HA LYS A 60 -8.067 6.525 3.734 1.00 1.14 H new ATOM 0 HB2 LYS A 60 -8.505 6.469 6.737 1.00 1.39 H new ATOM 0 HB3 LYS A 60 -9.565 7.445 5.740 1.00 1.39 H new ATOM 0 HG2 LYS A 60 -10.345 5.551 4.493 1.00 1.77 H new ATOM 0 HG3 LYS A 60 -8.987 4.556 4.979 1.00 1.77 H new ATOM 0 HD2 LYS A 60 -9.813 4.346 7.245 1.00 1.93 H new ATOM 0 HD3 LYS A 60 -10.963 5.651 7.030 1.00 1.93 H new ATOM 0 HE2 LYS A 60 -12.432 4.337 5.731 1.00 2.79 H new ATOM 0 HE3 LYS A 60 -11.158 3.268 5.177 1.00 2.79 H new ATOM 0 HZ1 LYS A 60 -12.560 2.180 6.824 1.00 3.37 H new ATOM 0 HZ2 LYS A 60 -10.983 2.355 7.427 1.00 3.37 H new ATOM 0 HZ3 LYS A 60 -12.217 3.390 7.964 1.00 3.37 H new ATOM 954 N LYS A 61 -6.577 8.744 5.671 1.00 0.93 N ATOM 955 CA LYS A 61 -6.189 10.192 5.712 1.00 1.23 C ATOM 956 C LYS A 61 -5.494 10.570 4.393 1.00 1.27 C ATOM 957 O LYS A 61 -5.594 11.684 3.915 1.00 1.64 O ATOM 958 CB LYS A 61 -5.269 10.452 6.935 1.00 1.45 C ATOM 959 CG LYS A 61 -3.792 10.139 6.625 1.00 1.76 C ATOM 960 CD LYS A 61 -3.100 11.417 6.142 1.00 1.67 C ATOM 961 CE LYS A 61 -1.626 11.400 6.556 1.00 2.37 C ATOM 962 NZ LYS A 61 -1.233 12.755 7.040 1.00 2.82 N ATOM 0 H LYS A 61 -6.173 8.166 6.408 1.00 0.93 H new ATOM 0 HA LYS A 61 -7.076 10.816 5.822 1.00 1.23 H new ATOM 0 HB2 LYS A 61 -5.362 11.493 7.243 1.00 1.45 H new ATOM 0 HB3 LYS A 61 -5.601 9.841 7.774 1.00 1.45 H new ATOM 0 HG2 LYS A 61 -3.294 9.755 7.515 1.00 1.76 H new ATOM 0 HG3 LYS A 61 -3.724 9.363 5.862 1.00 1.76 H new ATOM 0 HD2 LYS A 61 -3.181 11.498 5.058 1.00 1.67 H new ATOM 0 HD3 LYS A 61 -3.595 12.291 6.565 1.00 1.67 H new ATOM 0 HE2 LYS A 61 -1.465 10.661 7.341 1.00 2.37 H new ATOM 0 HE3 LYS A 61 -1.003 11.108 5.711 1.00 2.37 H new ATOM 0 HZ1 LYS A 61 -0.232 12.746 7.322 1.00 2.82 H new ATOM 0 HZ2 LYS A 61 -1.372 13.449 6.278 1.00 2.82 H new ATOM 0 HZ3 LYS A 61 -1.821 13.015 7.858 1.00 2.82 H new ATOM 976 N LEU A 62 -4.796 9.631 3.811 1.00 1.03 N ATOM 977 CA LEU A 62 -4.085 9.882 2.527 1.00 1.18 C ATOM 978 C LEU A 62 -5.112 10.301 1.457 1.00 1.63 C ATOM 979 O LEU A 62 -6.298 10.143 1.675 1.00 2.54 O ATOM 980 CB LEU A 62 -3.380 8.581 2.115 1.00 1.08 C ATOM 981 CG LEU A 62 -2.064 8.415 2.901 1.00 0.88 C ATOM 982 CD1 LEU A 62 -1.356 7.131 2.457 1.00 1.15 C ATOM 983 CD2 LEU A 62 -1.135 9.612 2.652 1.00 1.00 C ATOM 0 H LEU A 62 -4.688 8.686 4.179 1.00 1.03 H new ATOM 0 HA LEU A 62 -3.350 10.680 2.634 1.00 1.18 H new ATOM 0 HB2 LEU A 62 -4.034 7.729 2.303 1.00 1.08 H new ATOM 0 HB3 LEU A 62 -3.173 8.594 1.045 1.00 1.08 H new ATOM 0 HG LEU A 62 -2.300 8.361 3.964 1.00 0.88 H new ATOM 0 HD11 LEU A 62 -0.426 7.017 3.014 1.00 1.15 H new ATOM 0 HD12 LEU A 62 -2.002 6.274 2.649 1.00 1.15 H new ATOM 0 HD13 LEU A 62 -1.135 7.187 1.391 1.00 1.15 H new ATOM 0 HD21 LEU A 62 -0.211 9.478 3.214 1.00 1.00 H new ATOM 0 HD22 LEU A 62 -0.906 9.680 1.588 1.00 1.00 H new ATOM 0 HD23 LEU A 62 -1.628 10.529 2.976 1.00 1.00 H new ATOM 995 N PRO A 63 -4.654 10.828 0.325 1.00 1.33 N ATOM 996 CA PRO A 63 -5.572 11.262 -0.753 1.00 1.78 C ATOM 997 C PRO A 63 -6.633 10.191 -1.051 1.00 2.32 C ATOM 998 O PRO A 63 -7.727 10.501 -1.486 1.00 3.74 O ATOM 999 CB PRO A 63 -4.665 11.508 -1.966 1.00 1.79 C ATOM 1000 CG PRO A 63 -3.199 11.465 -1.465 1.00 2.16 C ATOM 1001 CD PRO A 63 -3.219 11.039 0.013 1.00 1.50 C ATOM 0 HA PRO A 63 -6.132 12.155 -0.477 1.00 1.78 H new ATOM 0 HB2 PRO A 63 -4.832 10.749 -2.730 1.00 1.79 H new ATOM 0 HB3 PRO A 63 -4.887 12.473 -2.422 1.00 1.79 H new ATOM 0 HG2 PRO A 63 -2.613 10.762 -2.057 1.00 2.16 H new ATOM 0 HG3 PRO A 63 -2.729 12.442 -1.574 1.00 2.16 H new ATOM 0 HD2 PRO A 63 -2.641 10.128 0.170 1.00 1.50 H new ATOM 0 HD3 PRO A 63 -2.784 11.807 0.652 1.00 1.50 H new ATOM 1009 N GLY A 64 -6.327 8.943 -0.793 1.00 2.27 N ATOM 1010 CA GLY A 64 -7.330 7.865 -1.033 1.00 3.35 C ATOM 1011 C GLY A 64 -6.873 6.947 -2.166 1.00 2.31 C ATOM 1012 O GLY A 64 -6.350 7.390 -3.171 1.00 2.99 O ATOM 0 H GLY A 64 -5.429 8.627 -0.428 1.00 2.27 H new ATOM 0 HA2 GLY A 64 -7.472 7.284 -0.122 1.00 3.35 H new ATOM 0 HA3 GLY A 64 -8.294 8.307 -1.283 1.00 3.35 H new ATOM 1016 N VAL A 65 -7.085 5.667 -2.006 1.00 2.24 N ATOM 1017 CA VAL A 65 -6.689 4.693 -3.061 1.00 2.91 C ATOM 1018 C VAL A 65 -7.954 4.030 -3.622 1.00 4.18 C ATOM 1019 O VAL A 65 -8.427 4.389 -4.684 1.00 5.99 O ATOM 1020 CB VAL A 65 -5.751 3.639 -2.449 1.00 3.19 C ATOM 1021 CG1 VAL A 65 -5.342 2.609 -3.507 1.00 4.02 C ATOM 1022 CG2 VAL A 65 -4.494 4.334 -1.923 1.00 2.51 C ATOM 0 H VAL A 65 -7.520 5.253 -1.181 1.00 2.24 H new ATOM 0 HA VAL A 65 -6.164 5.200 -3.871 1.00 2.91 H new ATOM 0 HB VAL A 65 -6.272 3.130 -1.638 1.00 3.19 H new ATOM 0 HG11 VAL A 65 -4.678 1.870 -3.058 1.00 4.02 H new ATOM 0 HG12 VAL A 65 -6.231 2.111 -3.893 1.00 4.02 H new ATOM 0 HG13 VAL A 65 -4.825 3.112 -4.324 1.00 4.02 H new ATOM 0 HG21 VAL A 65 -3.824 3.593 -1.487 1.00 2.51 H new ATOM 0 HG22 VAL A 65 -3.989 4.842 -2.744 1.00 2.51 H new ATOM 0 HG23 VAL A 65 -4.773 5.063 -1.162 1.00 2.51 H new ATOM 1032 N GLY A 66 -8.507 3.072 -2.918 1.00 3.48 N ATOM 1033 CA GLY A 66 -9.743 2.393 -3.414 1.00 4.87 C ATOM 1034 C GLY A 66 -10.452 1.671 -2.261 1.00 3.93 C ATOM 1035 O GLY A 66 -11.185 0.726 -2.478 1.00 5.09 O ATOM 0 H GLY A 66 -8.156 2.732 -2.023 1.00 3.48 H new ATOM 0 HA2 GLY A 66 -10.415 3.126 -3.861 1.00 4.87 H new ATOM 0 HA3 GLY A 66 -9.485 1.679 -4.196 1.00 4.87 H new ATOM 1039 N THR A 67 -10.247 2.113 -1.037 1.00 2.47 N ATOM 1040 CA THR A 67 -10.910 1.467 0.148 1.00 1.97 C ATOM 1041 C THR A 67 -10.787 -0.065 0.084 1.00 1.85 C ATOM 1042 O THR A 67 -11.758 -0.765 -0.137 1.00 3.03 O ATOM 1043 CB THR A 67 -12.392 1.865 0.190 1.00 2.58 C ATOM 1044 OG1 THR A 67 -12.926 1.867 -1.126 1.00 3.21 O ATOM 1045 CG2 THR A 67 -12.529 3.260 0.801 1.00 3.57 C ATOM 0 H THR A 67 -9.642 2.902 -0.807 1.00 2.47 H new ATOM 0 HA THR A 67 -10.409 1.813 1.052 1.00 1.97 H new ATOM 0 HB THR A 67 -12.941 1.146 0.799 1.00 2.58 H new ATOM 0 HG1 THR A 67 -12.663 1.043 -1.587 1.00 3.21 H new ATOM 0 HG21 THR A 67 -13.581 3.542 0.831 1.00 3.57 H new ATOM 0 HG22 THR A 67 -12.126 3.255 1.814 1.00 3.57 H new ATOM 0 HG23 THR A 67 -11.977 3.979 0.195 1.00 3.57 H new ATOM 1053 N LYS A 68 -9.599 -0.588 0.274 1.00 1.33 N ATOM 1054 CA LYS A 68 -9.415 -2.070 0.223 1.00 1.15 C ATOM 1055 C LYS A 68 -7.962 -2.428 0.548 1.00 0.89 C ATOM 1056 O LYS A 68 -7.692 -3.406 1.219 1.00 1.03 O ATOM 1057 CB LYS A 68 -9.762 -2.578 -1.180 1.00 1.41 C ATOM 1058 CG LYS A 68 -10.395 -3.966 -1.079 1.00 1.76 C ATOM 1059 CD LYS A 68 -10.266 -4.684 -2.424 1.00 2.61 C ATOM 1060 CE LYS A 68 -8.893 -5.350 -2.518 1.00 4.06 C ATOM 1061 NZ LYS A 68 -8.766 -6.380 -1.450 1.00 4.74 N ATOM 0 H LYS A 68 -8.751 -0.052 0.462 1.00 1.33 H new ATOM 0 HA LYS A 68 -10.072 -2.537 0.957 1.00 1.15 H new ATOM 0 HB2 LYS A 68 -10.450 -1.888 -1.668 1.00 1.41 H new ATOM 0 HB3 LYS A 68 -8.863 -2.621 -1.795 1.00 1.41 H new ATOM 0 HG2 LYS A 68 -9.904 -4.545 -0.297 1.00 1.76 H new ATOM 0 HG3 LYS A 68 -11.445 -3.879 -0.800 1.00 1.76 H new ATOM 0 HD2 LYS A 68 -11.052 -5.432 -2.526 1.00 2.61 H new ATOM 0 HD3 LYS A 68 -10.394 -3.974 -3.241 1.00 2.61 H new ATOM 0 HE2 LYS A 68 -8.766 -5.810 -3.498 1.00 4.06 H new ATOM 0 HE3 LYS A 68 -8.107 -4.603 -2.413 1.00 4.06 H new ATOM 0 HZ1 LYS A 68 -8.151 -7.150 -1.782 1.00 4.74 H new ATOM 0 HZ2 LYS A 68 -8.352 -5.949 -0.599 1.00 4.74 H new ATOM 0 HZ3 LYS A 68 -9.706 -6.761 -1.222 1.00 4.74 H new ATOM 1075 N ILE A 69 -7.026 -1.646 0.073 1.00 0.71 N ATOM 1076 CA ILE A 69 -5.583 -1.940 0.348 1.00 0.59 C ATOM 1077 C ILE A 69 -5.153 -1.297 1.676 1.00 0.55 C ATOM 1078 O ILE A 69 -4.055 -1.525 2.148 1.00 0.59 O ATOM 1079 CB ILE A 69 -4.708 -1.387 -0.787 1.00 0.66 C ATOM 1080 CG1 ILE A 69 -5.319 -1.754 -2.148 1.00 0.71 C ATOM 1081 CG2 ILE A 69 -3.296 -1.978 -0.688 1.00 1.09 C ATOM 1082 CD1 ILE A 69 -6.154 -0.582 -2.674 1.00 1.91 C ATOM 0 H ILE A 69 -7.197 -0.816 -0.494 1.00 0.71 H new ATOM 0 HA ILE A 69 -5.457 -3.021 0.413 1.00 0.59 H new ATOM 0 HB ILE A 69 -4.656 -0.302 -0.696 1.00 0.66 H new ATOM 0 HG12 ILE A 69 -4.529 -1.997 -2.858 1.00 0.71 H new ATOM 0 HG13 ILE A 69 -5.943 -2.642 -2.049 1.00 0.71 H new ATOM 0 HG21 ILE A 69 -2.679 -1.583 -1.495 1.00 1.09 H new ATOM 0 HG22 ILE A 69 -2.855 -1.708 0.272 1.00 1.09 H new ATOM 0 HG23 ILE A 69 -3.349 -3.064 -0.770 1.00 1.09 H new ATOM 0 HD11 ILE A 69 -6.585 -0.847 -3.639 1.00 1.91 H new ATOM 0 HD12 ILE A 69 -6.954 -0.359 -1.968 1.00 1.91 H new ATOM 0 HD13 ILE A 69 -5.518 0.295 -2.789 1.00 1.91 H new ATOM 1094 N ALA A 70 -5.999 -0.496 2.286 1.00 0.60 N ATOM 1095 CA ALA A 70 -5.623 0.151 3.580 1.00 0.66 C ATOM 1096 C ALA A 70 -5.336 -0.931 4.627 1.00 0.66 C ATOM 1097 O ALA A 70 -4.411 -0.815 5.412 1.00 0.70 O ATOM 1098 CB ALA A 70 -6.775 1.036 4.059 1.00 0.76 C ATOM 0 H ALA A 70 -6.931 -0.265 1.942 1.00 0.60 H new ATOM 0 HA ALA A 70 -4.732 0.762 3.438 1.00 0.66 H new ATOM 0 HB1 ALA A 70 -6.503 1.509 5.003 1.00 0.76 H new ATOM 0 HB2 ALA A 70 -6.978 1.805 3.313 1.00 0.76 H new ATOM 0 HB3 ALA A 70 -7.667 0.426 4.203 1.00 0.76 H new ATOM 1104 N GLU A 71 -6.116 -1.982 4.636 1.00 0.75 N ATOM 1105 CA GLU A 71 -5.890 -3.080 5.621 1.00 0.85 C ATOM 1106 C GLU A 71 -4.523 -3.722 5.361 1.00 0.75 C ATOM 1107 O GLU A 71 -3.889 -4.234 6.264 1.00 0.72 O ATOM 1108 CB GLU A 71 -6.990 -4.138 5.480 1.00 1.05 C ATOM 1109 CG GLU A 71 -7.109 -4.571 4.017 1.00 2.20 C ATOM 1110 CD GLU A 71 -7.796 -5.937 3.943 1.00 2.82 C ATOM 1111 OE1 GLU A 71 -8.885 -6.059 4.478 1.00 2.74 O ATOM 1112 OE2 GLU A 71 -7.219 -6.837 3.355 1.00 4.28 O ATOM 0 H GLU A 71 -6.901 -2.126 4.001 1.00 0.75 H new ATOM 0 HA GLU A 71 -5.915 -2.671 6.631 1.00 0.85 H new ATOM 0 HB2 GLU A 71 -6.760 -5.000 6.106 1.00 1.05 H new ATOM 0 HB3 GLU A 71 -7.941 -3.735 5.828 1.00 1.05 H new ATOM 0 HG2 GLU A 71 -7.681 -3.834 3.454 1.00 2.20 H new ATOM 0 HG3 GLU A 71 -6.120 -4.624 3.561 1.00 2.20 H new ATOM 1119 N LYS A 72 -4.068 -3.694 4.133 1.00 0.77 N ATOM 1120 CA LYS A 72 -2.743 -4.297 3.803 1.00 0.77 C ATOM 1121 C LYS A 72 -1.634 -3.447 4.424 1.00 0.68 C ATOM 1122 O LYS A 72 -0.664 -3.962 4.948 1.00 0.71 O ATOM 1123 CB LYS A 72 -2.566 -4.336 2.284 1.00 0.88 C ATOM 1124 CG LYS A 72 -1.743 -5.567 1.895 1.00 1.38 C ATOM 1125 CD LYS A 72 -2.244 -6.116 0.559 1.00 1.58 C ATOM 1126 CE LYS A 72 -3.409 -7.075 0.806 1.00 1.93 C ATOM 1127 NZ LYS A 72 -2.877 -8.407 1.212 1.00 2.30 N ATOM 0 H LYS A 72 -4.560 -3.277 3.343 1.00 0.77 H new ATOM 0 HA LYS A 72 -2.692 -5.311 4.200 1.00 0.77 H new ATOM 0 HB2 LYS A 72 -3.540 -4.367 1.795 1.00 0.88 H new ATOM 0 HB3 LYS A 72 -2.067 -3.429 1.942 1.00 0.88 H new ATOM 0 HG2 LYS A 72 -0.688 -5.303 1.819 1.00 1.38 H new ATOM 0 HG3 LYS A 72 -1.825 -6.331 2.668 1.00 1.38 H new ATOM 0 HD2 LYS A 72 -2.564 -5.297 -0.086 1.00 1.58 H new ATOM 0 HD3 LYS A 72 -1.437 -6.634 0.041 1.00 1.58 H new ATOM 0 HE2 LYS A 72 -4.061 -6.679 1.584 1.00 1.93 H new ATOM 0 HE3 LYS A 72 -4.012 -7.172 -0.097 1.00 1.93 H new ATOM 0 HZ1 LYS A 72 -3.581 -8.898 1.799 1.00 2.30 H new ATOM 0 HZ2 LYS A 72 -2.678 -8.974 0.364 1.00 2.30 H new ATOM 0 HZ3 LYS A 72 -2.000 -8.279 1.757 1.00 2.30 H new ATOM 1141 N ILE A 73 -1.775 -2.145 4.376 1.00 0.65 N ATOM 1142 CA ILE A 73 -0.735 -1.248 4.971 1.00 0.63 C ATOM 1143 C ILE A 73 -0.613 -1.548 6.466 1.00 0.63 C ATOM 1144 O ILE A 73 0.453 -1.448 7.044 1.00 0.75 O ATOM 1145 CB ILE A 73 -1.139 0.217 4.757 1.00 0.68 C ATOM 1146 CG1 ILE A 73 -1.365 0.487 3.258 1.00 0.83 C ATOM 1147 CG2 ILE A 73 -0.034 1.137 5.279 1.00 0.72 C ATOM 1148 CD1 ILE A 73 -0.092 0.180 2.457 1.00 1.01 C ATOM 0 H ILE A 73 -2.567 -1.664 3.950 1.00 0.65 H new ATOM 0 HA ILE A 73 0.227 -1.422 4.489 1.00 0.63 H new ATOM 0 HB ILE A 73 -2.064 0.413 5.300 1.00 0.68 H new ATOM 0 HG12 ILE A 73 -2.188 -0.127 2.892 1.00 0.83 H new ATOM 0 HG13 ILE A 73 -1.653 1.528 3.110 1.00 0.83 H new ATOM 0 HG21 ILE A 73 -0.323 2.177 5.126 1.00 0.72 H new ATOM 0 HG22 ILE A 73 0.118 0.956 6.343 1.00 0.72 H new ATOM 0 HG23 ILE A 73 0.892 0.935 4.741 1.00 0.72 H new ATOM 0 HD11 ILE A 73 -0.271 0.377 1.400 1.00 1.01 H new ATOM 0 HD12 ILE A 73 0.722 0.812 2.811 1.00 1.01 H new ATOM 0 HD13 ILE A 73 0.178 -0.868 2.590 1.00 1.01 H new ATOM 1160 N ASP A 74 -1.696 -1.937 7.087 1.00 0.63 N ATOM 1161 CA ASP A 74 -1.652 -2.272 8.539 1.00 0.71 C ATOM 1162 C ASP A 74 -1.132 -3.706 8.706 1.00 0.71 C ATOM 1163 O ASP A 74 -0.590 -4.062 9.735 1.00 0.79 O ATOM 1164 CB ASP A 74 -3.059 -2.167 9.132 1.00 0.83 C ATOM 1165 CG ASP A 74 -2.971 -2.151 10.659 1.00 1.60 C ATOM 1166 OD1 ASP A 74 -2.134 -1.430 11.177 1.00 2.61 O ATOM 1167 OD2 ASP A 74 -3.741 -2.860 11.284 1.00 2.55 O ATOM 0 H ASP A 74 -2.611 -2.037 6.648 1.00 0.63 H new ATOM 0 HA ASP A 74 -0.991 -1.577 9.057 1.00 0.71 H new ATOM 0 HB2 ASP A 74 -3.548 -1.260 8.776 1.00 0.83 H new ATOM 0 HB3 ASP A 74 -3.668 -3.008 8.801 1.00 0.83 H new ATOM 1172 N GLU A 75 -1.294 -4.531 7.697 1.00 0.71 N ATOM 1173 CA GLU A 75 -0.815 -5.944 7.781 1.00 0.80 C ATOM 1174 C GLU A 75 0.693 -5.972 8.049 1.00 0.83 C ATOM 1175 O GLU A 75 1.166 -6.734 8.872 1.00 0.93 O ATOM 1176 CB GLU A 75 -1.112 -6.660 6.463 1.00 0.90 C ATOM 1177 CG GLU A 75 -1.420 -8.134 6.737 1.00 1.15 C ATOM 1178 CD GLU A 75 -0.143 -8.962 6.579 1.00 2.39 C ATOM 1179 OE1 GLU A 75 0.837 -8.631 7.225 1.00 3.78 O ATOM 1180 OE2 GLU A 75 -0.168 -9.912 5.815 1.00 3.04 O ATOM 0 H GLU A 75 -1.741 -4.282 6.815 1.00 0.71 H new ATOM 0 HA GLU A 75 -1.331 -6.448 8.598 1.00 0.80 H new ATOM 0 HB2 GLU A 75 -1.958 -6.188 5.964 1.00 0.90 H new ATOM 0 HB3 GLU A 75 -0.258 -6.575 5.791 1.00 0.90 H new ATOM 0 HG2 GLU A 75 -1.820 -8.252 7.744 1.00 1.15 H new ATOM 0 HG3 GLU A 75 -2.185 -8.491 6.047 1.00 1.15 H new ATOM 1187 N PHE A 76 1.452 -5.140 7.373 1.00 0.81 N ATOM 1188 CA PHE A 76 2.936 -5.125 7.615 1.00 0.93 C ATOM 1189 C PHE A 76 3.200 -4.256 8.843 1.00 0.95 C ATOM 1190 O PHE A 76 4.096 -4.511 9.625 1.00 1.09 O ATOM 1191 CB PHE A 76 3.751 -4.529 6.427 1.00 1.22 C ATOM 1192 CG PHE A 76 2.907 -4.259 5.202 1.00 0.95 C ATOM 1193 CD1 PHE A 76 2.155 -5.280 4.616 1.00 2.16 C ATOM 1194 CD2 PHE A 76 2.886 -2.970 4.657 1.00 1.89 C ATOM 1195 CE1 PHE A 76 1.382 -5.011 3.481 1.00 2.29 C ATOM 1196 CE2 PHE A 76 2.115 -2.700 3.525 1.00 2.30 C ATOM 1197 CZ PHE A 76 1.361 -3.721 2.936 1.00 1.79 C ATOM 0 H PHE A 76 1.116 -4.478 6.673 1.00 0.81 H new ATOM 0 HA PHE A 76 3.256 -6.159 7.746 1.00 0.93 H new ATOM 0 HB2 PHE A 76 4.222 -3.600 6.748 1.00 1.22 H new ATOM 0 HB3 PHE A 76 4.553 -5.218 6.163 1.00 1.22 H new ATOM 0 HD1 PHE A 76 2.170 -6.274 5.038 1.00 2.16 H new ATOM 0 HD2 PHE A 76 3.468 -2.183 5.113 1.00 1.89 H new ATOM 0 HE1 PHE A 76 0.801 -5.799 3.025 1.00 2.29 H new ATOM 0 HE2 PHE A 76 2.101 -1.705 3.105 1.00 2.30 H new ATOM 0 HZ PHE A 76 0.763 -3.514 2.061 1.00 1.79 H new ATOM 1207 N LEU A 77 2.435 -3.210 8.984 1.00 1.01 N ATOM 1208 CA LEU A 77 2.624 -2.269 10.120 1.00 1.29 C ATOM 1209 C LEU A 77 1.746 -2.677 11.311 1.00 1.38 C ATOM 1210 O LEU A 77 1.400 -1.855 12.139 1.00 1.84 O ATOM 1211 CB LEU A 77 2.242 -0.859 9.649 1.00 1.51 C ATOM 1212 CG LEU A 77 3.349 -0.265 8.757 1.00 1.36 C ATOM 1213 CD1 LEU A 77 4.647 -0.146 9.558 1.00 2.27 C ATOM 1214 CD2 LEU A 77 3.597 -1.153 7.533 1.00 2.69 C ATOM 0 H LEU A 77 1.675 -2.965 8.349 1.00 1.01 H new ATOM 0 HA LEU A 77 3.665 -2.291 10.444 1.00 1.29 H new ATOM 0 HB2 LEU A 77 1.303 -0.897 9.096 1.00 1.51 H new ATOM 0 HB3 LEU A 77 2.078 -0.214 10.512 1.00 1.51 H new ATOM 0 HG LEU A 77 3.025 0.720 8.420 1.00 1.36 H new ATOM 0 HD11 LEU A 77 5.428 0.274 8.925 1.00 2.27 H new ATOM 0 HD12 LEU A 77 4.486 0.506 10.417 1.00 2.27 H new ATOM 0 HD13 LEU A 77 4.953 -1.133 9.904 1.00 2.27 H new ATOM 0 HD21 LEU A 77 4.382 -0.714 6.918 1.00 2.69 H new ATOM 0 HD22 LEU A 77 3.905 -2.146 7.860 1.00 2.69 H new ATOM 0 HD23 LEU A 77 2.680 -1.232 6.949 1.00 2.69 H new ATOM 1226 N ALA A 78 1.379 -3.933 11.404 1.00 1.16 N ATOM 1227 CA ALA A 78 0.522 -4.385 12.540 1.00 1.34 C ATOM 1228 C ALA A 78 1.394 -4.654 13.769 1.00 1.94 C ATOM 1229 O ALA A 78 1.012 -4.357 14.885 1.00 2.49 O ATOM 1230 CB ALA A 78 -0.212 -5.668 12.145 1.00 1.23 C ATOM 0 H ALA A 78 1.637 -4.663 10.741 1.00 1.16 H new ATOM 0 HA ALA A 78 -0.204 -3.607 12.776 1.00 1.34 H new ATOM 0 HB1 ALA A 78 -0.838 -5.999 12.974 1.00 1.23 H new ATOM 0 HB2 ALA A 78 -0.837 -5.476 11.273 1.00 1.23 H new ATOM 0 HB3 ALA A 78 0.515 -6.444 11.907 1.00 1.23 H new