USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 39 THR OG1 : rot 146:sc= -0.141 USER MOD Set 1.2: A 45 THR OG1 : rot 79:sc= 0.139! USER MOD Single : A 14 ASN : amide:sc= -2.29! C(o=-2.3!,f=-1.3!) USER MOD Single : A 16 MET CE :methyl -157:sc= -2.94 (180deg=-5.54!) USER MOD Single : A 18 HIS : no HD1:sc= -0.0321 X(o=-0.032,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.0695 K(o=-0.07,f=-0.81) USER MOD Single : A 21 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.084) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0548 K(o=-0.055,f=-1.5!) USER MOD Single : A 29 TYR OH : rot -31:sc= 0.396 USER MOD Single : A 30 HIS : no HE2:sc= -9.06! C(o=-9.1!,f=-8.8!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-3.4e-05) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 41 SER OG : rot 9:sc= 1.17 USER MOD Single : A 46 THR OG1 : rot -61:sc= 0.628 USER MOD Single : A 48 ASN : amide:sc= -4.35! K(o=-4.4!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.429 -1.091 -2.939 1.00 0.00 N ATOM 149 CA ASN A 14 -7.146 -0.345 -4.153 1.00 0.00 C ATOM 150 C ASN A 14 -7.249 1.153 -3.862 1.00 0.00 C ATOM 151 O ASN A 14 -6.294 1.898 -4.078 1.00 0.00 O ATOM 152 CB ASN A 14 -8.154 -0.682 -5.254 1.00 0.00 C ATOM 153 CG ASN A 14 -9.536 -0.967 -4.664 1.00 0.00 C ATOM 154 OD1 ASN A 14 -9.696 -1.748 -3.740 1.00 0.00 O ATOM 155 ND2 ASN A 14 -10.523 -0.293 -5.247 1.00 0.00 N ATOM 0 HA ASN A 14 -6.143 -0.612 -4.487 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.219 0.147 -5.958 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.808 -1.550 -5.815 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.483 -0.414 -4.925 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.320 0.345 -6.016 1.00 0.00 H new ATOM 162 N ALA A 15 -8.415 1.551 -3.375 1.00 0.00 N ATOM 163 CA ALA A 15 -8.654 2.947 -3.051 1.00 0.00 C ATOM 164 C ALA A 15 -7.537 3.453 -2.136 1.00 0.00 C ATOM 165 O ALA A 15 -6.861 4.429 -2.457 1.00 0.00 O ATOM 166 CB ALA A 15 -10.039 3.094 -2.417 1.00 0.00 C ATOM 0 H ALA A 15 -9.205 0.931 -3.197 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.642 3.558 -3.954 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.219 4.141 -2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.799 2.749 -3.118 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.088 2.497 -1.507 1.00 0.00 H new ATOM 172 N MET A 16 -7.378 2.765 -1.015 1.00 0.00 N ATOM 173 CA MET A 16 -6.354 3.132 -0.051 1.00 0.00 C ATOM 174 C MET A 16 -5.013 3.383 -0.744 1.00 0.00 C ATOM 175 O MET A 16 -4.446 4.469 -0.632 1.00 0.00 O ATOM 176 CB MET A 16 -6.195 2.011 0.977 1.00 0.00 C ATOM 177 CG MET A 16 -7.241 2.134 2.088 1.00 0.00 C ATOM 178 SD MET A 16 -6.642 1.355 3.578 1.00 0.00 S ATOM 179 CE MET A 16 -5.690 0.022 2.871 1.00 0.00 C ATOM 0 H MET A 16 -7.941 1.956 -0.753 1.00 0.00 H new ATOM 0 HA MET A 16 -6.663 4.052 0.446 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.295 1.044 0.484 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.195 2.047 1.409 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.459 3.185 2.279 1.00 0.00 H new ATOM 0 HG3 MET A 16 -8.174 1.667 1.774 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.588 -0.780 3.602 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.198 -0.358 1.985 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.702 0.388 2.594 1.00 0.00 H new ATOM 189 N ALA A 17 -4.546 2.361 -1.446 1.00 0.00 N ATOM 190 CA ALA A 17 -3.282 2.457 -2.157 1.00 0.00 C ATOM 191 C ALA A 17 -3.303 3.691 -3.060 1.00 0.00 C ATOM 192 O ALA A 17 -2.451 4.570 -2.937 1.00 0.00 O ATOM 193 CB ALA A 17 -3.037 1.165 -2.940 1.00 0.00 C ATOM 0 H ALA A 17 -5.020 1.462 -1.538 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.455 2.575 -1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.089 1.237 -3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.002 0.322 -2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.845 1.014 -3.656 1.00 0.00 H new ATOM 199 N HIS A 18 -4.286 3.719 -3.949 1.00 0.00 N ATOM 200 CA HIS A 18 -4.429 4.831 -4.873 1.00 0.00 C ATOM 201 C HIS A 18 -4.163 6.146 -4.138 1.00 0.00 C ATOM 202 O HIS A 18 -3.357 6.960 -4.587 1.00 0.00 O ATOM 203 CB HIS A 18 -5.798 4.798 -5.554 1.00 0.00 C ATOM 204 CG HIS A 18 -6.345 6.163 -5.899 1.00 0.00 C ATOM 205 ND1 HIS A 18 -6.087 6.791 -7.105 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.138 7.012 -5.185 1.00 0.00 C ATOM 207 CE1 HIS A 18 -6.701 7.965 -7.106 1.00 0.00 C ATOM 208 NE2 HIS A 18 -7.351 8.100 -5.914 1.00 0.00 N ATOM 0 H HIS A 18 -4.991 2.989 -4.049 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.690 4.745 -5.669 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.724 4.206 -6.466 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.506 4.289 -4.900 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.527 6.830 -4.194 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.689 8.688 -7.909 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.909 8.905 -5.630 1.00 0.00 H new ATOM 216 N GLN A 19 -4.855 6.313 -3.021 1.00 0.00 N ATOM 217 CA GLN A 19 -4.704 7.515 -2.219 1.00 0.00 C ATOM 218 C GLN A 19 -3.228 7.759 -1.901 1.00 0.00 C ATOM 219 O GLN A 19 -2.758 8.895 -1.949 1.00 0.00 O ATOM 220 CB GLN A 19 -5.534 7.427 -0.937 1.00 0.00 C ATOM 221 CG GLN A 19 -7.030 7.527 -1.244 1.00 0.00 C ATOM 222 CD GLN A 19 -7.759 8.328 -0.163 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.319 8.436 0.969 1.00 0.00 O ATOM 224 NE2 GLN A 19 -8.896 8.882 -0.575 1.00 0.00 N ATOM 0 H GLN A 19 -5.522 5.635 -2.652 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.076 8.362 -2.796 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.326 6.486 -0.429 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.244 8.228 -0.256 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.175 8.003 -2.214 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.459 6.527 -1.312 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.207 8.752 -1.538 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.457 9.437 0.072 1.00 0.00 H new ATOM 233 N ILE A 20 -2.537 6.675 -1.584 1.00 0.00 N ATOM 234 CA ILE A 20 -1.123 6.756 -1.258 1.00 0.00 C ATOM 235 C ILE A 20 -0.320 6.981 -2.542 1.00 0.00 C ATOM 236 O ILE A 20 0.523 7.874 -2.602 1.00 0.00 O ATOM 237 CB ILE A 20 -0.683 5.524 -0.466 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.555 5.331 0.777 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.805 5.598 -0.117 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.670 3.850 1.142 1.00 0.00 C ATOM 0 H ILE A 20 -2.930 5.734 -1.546 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.931 7.609 -0.607 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.822 4.646 -1.096 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.128 5.883 1.614 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.548 5.743 0.596 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.091 4.710 0.446 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.392 5.651 -1.034 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.994 6.486 0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.295 3.741 2.029 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.119 3.305 0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.678 3.447 1.346 1.00 0.00 H new ATOM 252 N GLN A 21 -0.612 6.155 -3.536 1.00 0.00 N ATOM 253 CA GLN A 21 0.072 6.252 -4.814 1.00 0.00 C ATOM 254 C GLN A 21 0.274 7.720 -5.198 1.00 0.00 C ATOM 255 O GLN A 21 1.320 8.087 -5.731 1.00 0.00 O ATOM 256 CB GLN A 21 -0.694 5.501 -5.905 1.00 0.00 C ATOM 257 CG GLN A 21 0.229 5.131 -7.067 1.00 0.00 C ATOM 258 CD GLN A 21 -0.120 5.936 -8.321 1.00 0.00 C ATOM 259 OE1 GLN A 21 -1.244 5.939 -8.796 1.00 0.00 O ATOM 260 NE2 GLN A 21 0.904 6.616 -8.829 1.00 0.00 N ATOM 0 H GLN A 21 -1.313 5.416 -3.482 1.00 0.00 H new ATOM 0 HA GLN A 21 1.051 5.784 -4.716 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.138 4.598 -5.487 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.514 6.119 -6.270 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.266 5.318 -6.787 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.144 4.065 -7.279 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.819 6.569 -8.381 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.774 7.184 -9.666 1.00 0.00 H new ATOM 269 N GLU A 22 -0.743 8.518 -4.912 1.00 0.00 N ATOM 270 CA GLU A 22 -0.691 9.937 -5.220 1.00 0.00 C ATOM 271 C GLU A 22 0.401 10.620 -4.393 1.00 0.00 C ATOM 272 O GLU A 22 1.202 11.385 -4.927 1.00 0.00 O ATOM 273 CB GLU A 22 -2.050 10.600 -4.987 1.00 0.00 C ATOM 274 CG GLU A 22 -3.006 10.311 -6.147 1.00 0.00 C ATOM 275 CD GLU A 22 -3.020 11.469 -7.147 1.00 0.00 C ATOM 276 OE1 GLU A 22 -3.330 12.596 -6.706 1.00 0.00 O ATOM 277 OE2 GLU A 22 -2.720 11.199 -8.331 1.00 0.00 O ATOM 0 H GLU A 22 -1.609 8.209 -4.470 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.445 10.050 -6.276 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.482 10.235 -4.055 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.920 11.677 -4.878 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.704 9.393 -6.652 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.012 10.146 -5.761 1.00 0.00 H new ATOM 284 N MET A 23 0.396 10.319 -3.103 1.00 0.00 N ATOM 285 CA MET A 23 1.376 10.894 -2.197 1.00 0.00 C ATOM 286 C MET A 23 2.760 10.283 -2.426 1.00 0.00 C ATOM 287 O MET A 23 3.776 10.950 -2.234 1.00 0.00 O ATOM 288 CB MET A 23 0.942 10.646 -0.751 1.00 0.00 C ATOM 289 CG MET A 23 -0.208 11.576 -0.357 1.00 0.00 C ATOM 290 SD MET A 23 -0.529 11.442 1.394 1.00 0.00 S ATOM 291 CE MET A 23 -1.914 10.317 1.371 1.00 0.00 C ATOM 0 H MET A 23 -0.271 9.685 -2.663 1.00 0.00 H new ATOM 0 HA MET A 23 1.436 11.965 -2.390 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.631 9.608 -0.634 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.788 10.803 -0.082 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.043 12.606 -0.611 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.105 11.318 -0.920 1.00 0.00 H new ATOM 0 HE1 MET A 23 -2.243 10.124 2.392 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.733 10.759 0.804 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.613 9.379 0.903 1.00 0.00 H new ATOM 301 N PHE A 24 2.755 9.023 -2.833 1.00 0.00 N ATOM 302 CA PHE A 24 3.997 8.315 -3.091 1.00 0.00 C ATOM 303 C PHE A 24 3.905 7.497 -4.381 1.00 0.00 C ATOM 304 O PHE A 24 3.678 6.289 -4.340 1.00 0.00 O ATOM 305 CB PHE A 24 4.223 7.364 -1.914 1.00 0.00 C ATOM 306 CG PHE A 24 3.948 7.991 -0.546 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.669 8.236 -0.154 1.00 0.00 C ATOM 308 CD2 PHE A 24 4.984 8.304 0.279 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.414 8.819 1.116 1.00 0.00 C ATOM 310 CE2 PHE A 24 4.729 8.886 1.549 1.00 0.00 C ATOM 311 CZ PHE A 24 3.450 9.131 1.940 1.00 0.00 C ATOM 0 H PHE A 24 1.910 8.474 -2.991 1.00 0.00 H new ATOM 0 HA PHE A 24 4.814 9.027 -3.202 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.582 6.491 -2.037 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.253 7.009 -1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.847 7.987 -0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.000 8.110 -0.032 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.398 9.014 1.427 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.551 9.134 2.204 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.257 9.574 2.906 1.00 0.00 H new ATOM 321 N PRO A 25 4.091 8.208 -5.526 1.00 0.00 N ATOM 322 CA PRO A 25 4.031 7.561 -6.826 1.00 0.00 C ATOM 323 C PRO A 25 5.296 6.741 -7.089 1.00 0.00 C ATOM 324 O PRO A 25 5.235 5.682 -7.712 1.00 0.00 O ATOM 325 CB PRO A 25 3.841 8.695 -7.821 1.00 0.00 C ATOM 326 CG PRO A 25 4.266 9.961 -7.095 1.00 0.00 C ATOM 327 CD PRO A 25 4.362 9.640 -5.613 1.00 0.00 C ATOM 0 HA PRO A 25 3.215 6.842 -6.901 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.444 8.536 -8.715 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.802 8.760 -8.145 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.226 10.313 -7.472 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.544 10.760 -7.266 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.349 9.881 -5.219 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.639 10.216 -5.035 1.00 0.00 H new ATOM 335 N GLN A 26 6.412 7.261 -6.601 1.00 0.00 N ATOM 336 CA GLN A 26 7.689 6.590 -6.775 1.00 0.00 C ATOM 337 C GLN A 26 7.537 5.088 -6.528 1.00 0.00 C ATOM 338 O GLN A 26 7.908 4.275 -7.374 1.00 0.00 O ATOM 339 CB GLN A 26 8.755 7.192 -5.857 1.00 0.00 C ATOM 340 CG GLN A 26 8.339 7.082 -4.389 1.00 0.00 C ATOM 341 CD GLN A 26 9.198 7.990 -3.506 1.00 0.00 C ATOM 342 OE1 GLN A 26 9.846 8.914 -3.968 1.00 0.00 O ATOM 343 NE2 GLN A 26 9.166 7.676 -2.214 1.00 0.00 N ATOM 0 H GLN A 26 6.459 8.140 -6.085 1.00 0.00 H new ATOM 0 HA GLN A 26 8.018 6.738 -7.804 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.704 6.678 -6.009 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.914 8.239 -6.116 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.289 7.354 -4.284 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.435 6.048 -4.056 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.602 6.889 -1.894 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.706 8.222 -1.543 1.00 0.00 H new ATOM 352 N VAL A 27 6.992 4.764 -5.365 1.00 0.00 N ATOM 353 CA VAL A 27 6.787 3.373 -4.996 1.00 0.00 C ATOM 354 C VAL A 27 5.784 2.737 -5.960 1.00 0.00 C ATOM 355 O VAL A 27 4.825 3.383 -6.379 1.00 0.00 O ATOM 356 CB VAL A 27 6.352 3.279 -3.532 1.00 0.00 C ATOM 357 CG1 VAL A 27 5.196 4.238 -3.241 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.979 1.842 -3.162 1.00 0.00 C ATOM 0 H VAL A 27 6.686 5.440 -4.666 1.00 0.00 H new ATOM 0 HA VAL A 27 7.719 2.814 -5.081 1.00 0.00 H new ATOM 0 HB VAL A 27 7.198 3.576 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.906 4.151 -2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.511 5.261 -3.447 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.346 3.986 -3.875 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.674 1.803 -2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.156 1.506 -3.793 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.841 1.192 -3.313 1.00 0.00 H new ATOM 368 N PRO A 28 6.046 1.445 -6.292 1.00 0.00 N ATOM 369 CA PRO A 28 5.177 0.714 -7.198 1.00 0.00 C ATOM 370 C PRO A 28 3.876 0.308 -6.503 1.00 0.00 C ATOM 371 O PRO A 28 3.882 -0.047 -5.325 1.00 0.00 O ATOM 372 CB PRO A 28 6.001 -0.477 -7.659 1.00 0.00 C ATOM 373 CG PRO A 28 7.123 -0.625 -6.644 1.00 0.00 C ATOM 374 CD PRO A 28 7.172 0.648 -5.815 1.00 0.00 C ATOM 0 HA PRO A 28 4.858 1.314 -8.050 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.392 -1.380 -7.703 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.399 -0.312 -8.660 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.948 -1.490 -6.005 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.075 -0.789 -7.149 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.081 0.431 -4.751 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.116 1.174 -5.953 1.00 0.00 H new ATOM 382 N TYR A 29 2.792 0.374 -7.261 1.00 0.00 N ATOM 383 CA TYR A 29 1.486 0.017 -6.733 1.00 0.00 C ATOM 384 C TYR A 29 1.448 -1.453 -6.311 1.00 0.00 C ATOM 385 O TYR A 29 1.075 -1.770 -5.183 1.00 0.00 O ATOM 386 CB TYR A 29 0.494 0.233 -7.878 1.00 0.00 C ATOM 387 CG TYR A 29 -0.944 0.480 -7.417 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.252 1.617 -6.697 1.00 0.00 C ATOM 389 CD2 TYR A 29 -1.932 -0.433 -7.721 1.00 0.00 C ATOM 390 CE1 TYR A 29 -2.606 1.849 -6.263 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.286 -0.201 -7.287 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.556 0.929 -6.580 1.00 0.00 C ATOM 393 OH TYR A 29 -4.834 1.148 -6.171 1.00 0.00 O ATOM 0 H TYR A 29 2.791 0.670 -8.237 1.00 0.00 H new ATOM 0 HA TYR A 29 1.249 0.619 -5.856 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.824 1.083 -8.476 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.511 -0.641 -8.529 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.478 2.332 -6.459 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.691 -1.322 -8.285 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.861 2.734 -5.699 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.069 -0.908 -7.518 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.827 1.647 -5.327 1.00 0.00 H new ATOM 403 N HIS A 30 1.838 -2.313 -7.241 1.00 0.00 N ATOM 404 CA HIS A 30 1.853 -3.742 -6.981 1.00 0.00 C ATOM 405 C HIS A 30 2.349 -3.998 -5.556 1.00 0.00 C ATOM 406 O HIS A 30 1.655 -4.626 -4.757 1.00 0.00 O ATOM 407 CB HIS A 30 2.679 -4.478 -8.037 1.00 0.00 C ATOM 408 CG HIS A 30 4.171 -4.310 -7.878 1.00 0.00 C ATOM 409 ND1 HIS A 30 4.914 -3.437 -8.654 1.00 0.00 N ATOM 410 CD2 HIS A 30 5.050 -4.910 -7.025 1.00 0.00 C ATOM 411 CE1 HIS A 30 6.181 -3.517 -8.276 1.00 0.00 C ATOM 412 NE2 HIS A 30 6.264 -4.431 -7.267 1.00 0.00 N ATOM 0 H HIS A 30 2.146 -2.047 -8.176 1.00 0.00 H new ATOM 0 HA HIS A 30 0.841 -4.140 -7.054 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.437 -5.540 -7.997 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.387 -4.122 -9.025 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.548 -2.835 -9.391 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.800 -5.650 -6.279 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.004 -2.957 -8.694 1.00 0.00 H new ATOM 420 N LEU A 31 3.545 -3.500 -5.281 1.00 0.00 N ATOM 421 CA LEU A 31 4.142 -3.667 -3.967 1.00 0.00 C ATOM 422 C LEU A 31 3.224 -3.046 -2.912 1.00 0.00 C ATOM 423 O LEU A 31 2.787 -3.727 -1.986 1.00 0.00 O ATOM 424 CB LEU A 31 5.566 -3.107 -3.950 1.00 0.00 C ATOM 425 CG LEU A 31 6.692 -4.136 -4.060 1.00 0.00 C ATOM 426 CD1 LEU A 31 8.059 -3.451 -4.102 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.604 -5.169 -2.935 1.00 0.00 C ATOM 0 H LEU A 31 4.117 -2.980 -5.946 1.00 0.00 H new ATOM 0 HA LEU A 31 4.238 -4.725 -3.724 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.666 -2.398 -4.772 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.703 -2.545 -3.026 1.00 0.00 H new ATOM 0 HG LEU A 31 6.571 -4.673 -5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.842 -4.205 -4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.107 -2.787 -4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.204 -2.871 -3.190 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.416 -5.889 -3.037 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.684 -4.666 -1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.648 -5.690 -2.993 1.00 0.00 H new ATOM 439 N VAL A 32 2.959 -1.760 -3.088 1.00 0.00 N ATOM 440 CA VAL A 32 2.101 -1.039 -2.163 1.00 0.00 C ATOM 441 C VAL A 32 0.911 -1.923 -1.783 1.00 0.00 C ATOM 442 O VAL A 32 0.755 -2.294 -0.621 1.00 0.00 O ATOM 443 CB VAL A 32 1.681 0.300 -2.773 1.00 0.00 C ATOM 444 CG1 VAL A 32 0.575 0.957 -1.945 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.882 1.235 -2.925 1.00 0.00 C ATOM 0 H VAL A 32 3.323 -1.198 -3.858 1.00 0.00 H new ATOM 0 HA VAL A 32 2.640 -0.807 -1.244 1.00 0.00 H new ATOM 0 HB VAL A 32 1.282 0.104 -3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.295 1.907 -2.400 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.294 0.300 -1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.935 1.133 -0.931 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.555 2.179 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.325 1.421 -1.946 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.623 0.772 -3.576 1.00 0.00 H new ATOM 455 N LEU A 33 0.103 -2.235 -2.786 1.00 0.00 N ATOM 456 CA LEU A 33 -1.067 -3.068 -2.571 1.00 0.00 C ATOM 457 C LEU A 33 -0.715 -4.194 -1.597 1.00 0.00 C ATOM 458 O LEU A 33 -1.228 -4.236 -0.480 1.00 0.00 O ATOM 459 CB LEU A 33 -1.625 -3.563 -3.908 1.00 0.00 C ATOM 460 CG LEU A 33 -2.559 -2.600 -4.643 1.00 0.00 C ATOM 461 CD1 LEU A 33 -2.764 -3.036 -6.095 1.00 0.00 C ATOM 462 CD2 LEU A 33 -3.886 -2.448 -3.897 1.00 0.00 C ATOM 0 H LEU A 33 0.236 -1.926 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.868 -2.488 -2.112 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.787 -3.797 -4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.162 -4.495 -3.732 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.088 -1.617 -4.666 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.432 -2.334 -6.595 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.803 -3.051 -6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.203 -4.033 -6.117 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.532 -1.758 -4.440 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.374 -3.420 -3.822 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.698 -2.058 -2.897 1.00 0.00 H new ATOM 474 N GLN A 34 0.157 -5.079 -2.056 1.00 0.00 N ATOM 475 CA GLN A 34 0.584 -6.202 -1.239 1.00 0.00 C ATOM 476 C GLN A 34 0.749 -5.766 0.218 1.00 0.00 C ATOM 477 O GLN A 34 -0.037 -6.157 1.079 1.00 0.00 O ATOM 478 CB GLN A 34 1.879 -6.813 -1.779 1.00 0.00 C ATOM 479 CG GLN A 34 1.917 -8.322 -1.535 1.00 0.00 C ATOM 480 CD GLN A 34 3.217 -8.733 -0.839 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.426 -8.485 0.337 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.075 -9.373 -1.629 1.00 0.00 N ATOM 0 H GLN A 34 0.580 -5.041 -2.984 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.187 -6.971 -1.283 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.962 -6.612 -2.847 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.736 -6.342 -1.298 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.064 -8.617 -0.923 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.826 -8.850 -2.484 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.836 -9.548 -2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.971 -9.689 -1.259 1.00 0.00 H new ATOM 491 N ASP A 35 1.777 -4.963 0.449 1.00 0.00 N ATOM 492 CA ASP A 35 2.055 -4.469 1.787 1.00 0.00 C ATOM 493 C ASP A 35 0.765 -3.925 2.404 1.00 0.00 C ATOM 494 O ASP A 35 0.491 -4.156 3.581 1.00 0.00 O ATOM 495 CB ASP A 35 3.079 -3.333 1.753 1.00 0.00 C ATOM 496 CG ASP A 35 4.376 -3.608 2.516 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.403 -3.287 3.724 1.00 0.00 O ATOM 498 OD2 ASP A 35 5.312 -4.134 1.875 1.00 0.00 O ATOM 0 H ASP A 35 2.428 -4.642 -0.268 1.00 0.00 H new ATOM 0 HA ASP A 35 2.453 -5.296 2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.326 -3.117 0.713 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.617 -2.435 2.164 1.00 0.00 H new ATOM 503 N LEU A 36 0.008 -3.214 1.582 1.00 0.00 N ATOM 504 CA LEU A 36 -1.247 -2.636 2.032 1.00 0.00 C ATOM 505 C LEU A 36 -2.079 -3.713 2.730 1.00 0.00 C ATOM 506 O LEU A 36 -2.296 -3.649 3.939 1.00 0.00 O ATOM 507 CB LEU A 36 -1.971 -1.956 0.868 1.00 0.00 C ATOM 508 CG LEU A 36 -2.734 -0.675 1.210 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.780 0.515 1.334 1.00 0.00 C ATOM 510 CD2 LEU A 36 -3.847 -0.412 0.194 1.00 0.00 C ATOM 0 H LEU A 36 0.239 -3.025 0.607 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.064 -1.851 2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.238 -1.723 0.096 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.673 -2.669 0.436 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.209 -0.810 2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.348 1.413 1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.055 0.319 2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.257 0.662 0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.374 0.504 0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.414 -0.306 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.547 -1.247 0.197 1.00 0.00 H new ATOM 522 N GLN A 37 -2.522 -4.679 1.938 1.00 0.00 N ATOM 523 CA GLN A 37 -3.326 -5.769 2.465 1.00 0.00 C ATOM 524 C GLN A 37 -2.770 -6.235 3.812 1.00 0.00 C ATOM 525 O GLN A 37 -3.513 -6.737 4.654 1.00 0.00 O ATOM 526 CB GLN A 37 -3.396 -6.928 1.470 1.00 0.00 C ATOM 527 CG GLN A 37 -4.638 -6.816 0.584 1.00 0.00 C ATOM 528 CD GLN A 37 -5.446 -8.115 0.604 1.00 0.00 C ATOM 529 OE1 GLN A 37 -4.911 -9.210 0.543 1.00 0.00 O ATOM 530 NE2 GLN A 37 -6.761 -7.934 0.692 1.00 0.00 N ATOM 0 H GLN A 37 -2.339 -4.729 0.936 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.342 -5.405 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.501 -6.933 0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.414 -7.875 2.010 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.261 -5.991 0.928 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.340 -6.585 -0.439 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.144 -6.990 0.740 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.386 -8.739 0.712 1.00 0.00 H new ATOM 539 N LEU A 38 -1.467 -6.053 3.974 1.00 0.00 N ATOM 540 CA LEU A 38 -0.803 -6.449 5.204 1.00 0.00 C ATOM 541 C LEU A 38 -0.960 -5.337 6.244 1.00 0.00 C ATOM 542 O LEU A 38 -1.597 -5.535 7.278 1.00 0.00 O ATOM 543 CB LEU A 38 0.652 -6.831 4.928 1.00 0.00 C ATOM 544 CG LEU A 38 0.913 -7.573 3.615 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.160 -8.453 3.722 1.00 0.00 C ATOM 546 CD2 LEU A 38 -0.318 -8.372 3.182 1.00 0.00 C ATOM 0 H LEU A 38 -0.854 -5.636 3.273 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.270 -7.342 5.618 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.253 -5.922 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.006 -7.453 5.750 1.00 0.00 H new ATOM 0 HG LEU A 38 1.106 -6.834 2.837 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.323 -8.969 2.776 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.026 -7.831 3.950 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.021 -9.186 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.105 -8.889 2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.567 -9.102 3.952 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.160 -7.694 3.039 1.00 0.00 H new ATOM 558 N THR A 39 -0.369 -4.193 5.933 1.00 0.00 N ATOM 559 CA THR A 39 -0.436 -3.049 6.828 1.00 0.00 C ATOM 560 C THR A 39 -1.887 -2.757 7.213 1.00 0.00 C ATOM 561 O THR A 39 -2.193 -2.561 8.388 1.00 0.00 O ATOM 562 CB THR A 39 0.260 -1.872 6.142 1.00 0.00 C ATOM 563 OG1 THR A 39 -0.322 -1.835 4.842 1.00 0.00 O ATOM 564 CG2 THR A 39 1.743 -2.139 5.880 1.00 0.00 C ATOM 0 H THR A 39 0.158 -4.033 5.075 1.00 0.00 H new ATOM 0 HA THR A 39 0.081 -3.249 7.766 1.00 0.00 H new ATOM 0 HB THR A 39 0.157 -0.980 6.759 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.382 -0.906 4.537 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.188 -1.272 5.392 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.252 -2.324 6.826 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.847 -3.012 5.235 1.00 0.00 H new ATOM 572 N ARG A 40 -2.742 -2.739 6.202 1.00 0.00 N ATOM 573 CA ARG A 40 -4.154 -2.474 6.420 1.00 0.00 C ATOM 574 C ARG A 40 -4.354 -1.043 6.923 1.00 0.00 C ATOM 575 O ARG A 40 -5.302 -0.766 7.657 1.00 0.00 O ATOM 576 CB ARG A 40 -4.747 -3.452 7.436 1.00 0.00 C ATOM 577 CG ARG A 40 -4.599 -4.898 6.957 1.00 0.00 C ATOM 578 CD ARG A 40 -5.848 -5.355 6.200 1.00 0.00 C ATOM 579 NE ARG A 40 -6.167 -6.757 6.551 1.00 0.00 N ATOM 580 CZ ARG A 40 -7.221 -7.430 6.070 1.00 0.00 C ATOM 581 NH1 ARG A 40 -8.064 -6.834 5.216 1.00 0.00 N ATOM 582 NH2 ARG A 40 -7.432 -8.700 6.443 1.00 0.00 N ATOM 0 H ARG A 40 -2.484 -2.904 5.229 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.667 -2.603 5.467 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.247 -3.331 8.397 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.801 -3.223 7.594 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.726 -4.983 6.310 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.428 -5.552 7.812 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.690 -4.709 6.447 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.684 -5.268 5.126 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.546 -7.241 7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.903 -5.868 4.932 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.866 -7.347 4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.790 -9.154 7.093 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.234 -9.212 6.077 1.00 0.00 H new ATOM 596 N SER A 41 -3.446 -0.172 6.508 1.00 0.00 N ATOM 597 CA SER A 41 -3.511 1.224 6.908 1.00 0.00 C ATOM 598 C SER A 41 -2.579 2.063 6.032 1.00 0.00 C ATOM 599 O SER A 41 -1.358 1.983 6.165 1.00 0.00 O ATOM 600 CB SER A 41 -3.147 1.392 8.384 1.00 0.00 C ATOM 601 OG SER A 41 -4.219 1.019 9.245 1.00 0.00 O ATOM 0 H SER A 41 -2.662 -0.405 5.899 1.00 0.00 H new ATOM 0 HA SER A 41 -4.536 1.571 6.773 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.271 0.785 8.612 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.874 2.430 8.574 1.00 0.00 H new ATOM 0 HG SER A 41 -4.928 0.592 8.719 1.00 0.00 H new ATOM 607 N VAL A 42 -3.189 2.848 5.156 1.00 0.00 N ATOM 608 CA VAL A 42 -2.428 3.701 4.259 1.00 0.00 C ATOM 609 C VAL A 42 -1.232 4.288 5.011 1.00 0.00 C ATOM 610 O VAL A 42 -0.165 4.483 4.432 1.00 0.00 O ATOM 611 CB VAL A 42 -3.340 4.772 3.656 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.646 4.157 3.149 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.614 5.889 4.665 1.00 0.00 C ATOM 0 H VAL A 42 -4.201 2.911 5.048 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.034 3.121 3.424 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.824 5.211 2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.276 4.939 2.725 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.425 3.414 2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -5.169 3.679 3.977 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.264 6.637 4.212 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.100 5.472 5.547 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.673 6.355 4.956 1.00 0.00 H new ATOM 623 N GLU A 43 -1.452 4.553 6.291 1.00 0.00 N ATOM 624 CA GLU A 43 -0.405 5.114 7.129 1.00 0.00 C ATOM 625 C GLU A 43 0.725 4.100 7.317 1.00 0.00 C ATOM 626 O GLU A 43 1.827 4.291 6.805 1.00 0.00 O ATOM 627 CB GLU A 43 -0.967 5.566 8.478 1.00 0.00 C ATOM 628 CG GLU A 43 -0.556 7.007 8.788 1.00 0.00 C ATOM 629 CD GLU A 43 -1.641 7.725 9.594 1.00 0.00 C ATOM 630 OE1 GLU A 43 -2.827 7.526 9.253 1.00 0.00 O ATOM 631 OE2 GLU A 43 -1.259 8.457 10.533 1.00 0.00 O ATOM 0 H GLU A 43 -2.339 4.390 6.768 1.00 0.00 H new ATOM 0 HA GLU A 43 0.002 5.993 6.629 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.054 5.488 8.468 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.608 4.904 9.266 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.380 7.010 9.347 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.373 7.545 7.858 1.00 0.00 H new ATOM 638 N ILE A 44 0.412 3.044 8.054 1.00 0.00 N ATOM 639 CA ILE A 44 1.388 1.999 8.316 1.00 0.00 C ATOM 640 C ILE A 44 2.073 1.607 7.006 1.00 0.00 C ATOM 641 O ILE A 44 3.199 1.113 7.014 1.00 0.00 O ATOM 642 CB ILE A 44 0.732 0.824 9.043 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.270 1.234 10.443 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.665 -0.388 9.079 1.00 0.00 C ATOM 645 CD1 ILE A 44 -1.131 0.695 10.738 1.00 0.00 C ATOM 0 H ILE A 44 -0.503 2.890 8.478 1.00 0.00 H new ATOM 0 HA ILE A 44 2.167 2.364 8.986 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.157 0.530 8.484 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.972 0.857 11.186 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.270 2.321 10.526 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.175 -1.209 9.601 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.901 -0.696 8.060 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.585 -0.124 9.601 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.435 1.001 11.739 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.835 1.093 10.007 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.122 -0.393 10.678 1.00 0.00 H new ATOM 657 N THR A 45 1.365 1.842 5.911 1.00 0.00 N ATOM 658 CA THR A 45 1.891 1.519 4.595 1.00 0.00 C ATOM 659 C THR A 45 3.039 2.464 4.234 1.00 0.00 C ATOM 660 O THR A 45 4.127 2.016 3.875 1.00 0.00 O ATOM 661 CB THR A 45 0.731 1.562 3.599 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.340 0.918 4.284 1.00 0.00 O ATOM 663 CG2 THR A 45 0.977 0.678 2.375 1.00 0.00 C ATOM 0 H THR A 45 0.431 2.252 5.908 1.00 0.00 H new ATOM 0 HA THR A 45 2.318 0.516 4.574 1.00 0.00 H new ATOM 0 HB THR A 45 0.568 2.590 3.277 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.745 1.544 4.920 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.124 0.745 1.700 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.876 1.014 1.858 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.107 -0.356 2.693 1.00 0.00 H new ATOM 671 N THR A 46 2.757 3.754 4.340 1.00 0.00 N ATOM 672 CA THR A 46 3.752 4.766 4.028 1.00 0.00 C ATOM 673 C THR A 46 4.917 4.690 5.017 1.00 0.00 C ATOM 674 O THR A 46 6.066 4.927 4.646 1.00 0.00 O ATOM 675 CB THR A 46 3.054 6.127 4.015 1.00 0.00 C ATOM 676 OG1 THR A 46 2.758 6.379 5.386 1.00 0.00 O ATOM 677 CG2 THR A 46 1.682 6.075 3.341 1.00 0.00 C ATOM 0 H THR A 46 1.853 4.122 4.638 1.00 0.00 H new ATOM 0 HA THR A 46 4.190 4.600 3.044 1.00 0.00 H new ATOM 0 HB THR A 46 3.684 6.853 3.500 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.160 5.681 5.725 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.230 7.067 3.359 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.796 5.747 2.308 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.040 5.374 3.875 1.00 0.00 H new ATOM 685 N ASP A 47 4.581 4.358 6.254 1.00 0.00 N ATOM 686 CA ASP A 47 5.585 4.247 7.299 1.00 0.00 C ATOM 687 C ASP A 47 6.758 3.409 6.786 1.00 0.00 C ATOM 688 O ASP A 47 7.887 3.565 7.250 1.00 0.00 O ATOM 689 CB ASP A 47 5.017 3.555 8.539 1.00 0.00 C ATOM 690 CG ASP A 47 4.662 4.491 9.696 1.00 0.00 C ATOM 691 OD1 ASP A 47 3.501 4.954 9.716 1.00 0.00 O ATOM 692 OD2 ASP A 47 5.559 4.722 10.535 1.00 0.00 O ATOM 0 H ASP A 47 3.627 4.162 6.557 1.00 0.00 H new ATOM 0 HA ASP A 47 5.907 5.254 7.564 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.123 3.003 8.251 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.743 2.823 8.893 1.00 0.00 H new ATOM 697 N ASN A 48 6.451 2.539 5.835 1.00 0.00 N ATOM 698 CA ASN A 48 7.466 1.676 5.254 1.00 0.00 C ATOM 699 C ASN A 48 8.301 2.480 4.255 1.00 0.00 C ATOM 700 O ASN A 48 9.516 2.305 4.174 1.00 0.00 O ATOM 701 CB ASN A 48 6.829 0.505 4.504 1.00 0.00 C ATOM 702 CG ASN A 48 5.722 -0.143 5.337 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.900 -0.484 6.495 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.572 -0.294 4.686 1.00 0.00 N ATOM 0 H ASN A 48 5.514 2.413 5.452 1.00 0.00 H new ATOM 0 HA ASN A 48 8.086 1.291 6.064 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.418 0.855 3.557 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.591 -0.237 4.266 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.772 -0.717 5.156 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.490 0.013 3.717 1.00 0.00 H new ATOM 711 N ILE A 49 7.616 3.342 3.519 1.00 0.00 N ATOM 712 CA ILE A 49 8.280 4.173 2.528 1.00 0.00 C ATOM 713 C ILE A 49 8.920 5.376 3.224 1.00 0.00 C ATOM 714 O ILE A 49 10.128 5.586 3.122 1.00 0.00 O ATOM 715 CB ILE A 49 7.307 4.555 1.411 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.672 3.310 0.787 1.00 0.00 C ATOM 717 CG2 ILE A 49 7.992 5.435 0.363 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.152 3.459 0.692 1.00 0.00 C ATOM 0 H ILE A 49 6.608 3.484 3.588 1.00 0.00 H new ATOM 0 HA ILE A 49 9.084 3.619 2.043 1.00 0.00 H new ATOM 0 HB ILE A 49 6.500 5.144 1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.088 3.145 -0.207 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.918 2.433 1.385 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.278 5.692 -0.419 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.356 6.347 0.836 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.831 4.894 -0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.726 2.561 0.245 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.737 3.600 1.690 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.909 4.323 0.073 1.00 0.00 H new ATOM 730 N LEU A 50 8.082 6.134 3.915 1.00 0.00 N ATOM 731 CA LEU A 50 8.551 7.311 4.627 1.00 0.00 C ATOM 732 C LEU A 50 9.882 6.990 5.311 1.00 0.00 C ATOM 733 O LEU A 50 10.893 7.637 5.043 1.00 0.00 O ATOM 734 CB LEU A 50 7.474 7.821 5.586 1.00 0.00 C ATOM 735 CG LEU A 50 6.414 8.741 4.977 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.007 8.192 5.218 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.567 10.173 5.494 1.00 0.00 C ATOM 0 H LEU A 50 7.081 5.956 3.997 1.00 0.00 H new ATOM 0 HA LEU A 50 8.738 8.129 3.931 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.970 6.960 6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.964 8.354 6.401 1.00 0.00 H new ATOM 0 HG LEU A 50 6.568 8.770 3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.273 8.865 4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.918 7.206 4.761 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.826 8.113 6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.801 10.806 5.045 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.456 10.182 6.578 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.553 10.553 5.227 1.00 0.00 H new ATOM 749 N GLU A 51 9.838 5.992 6.182 1.00 0.00 N ATOM 750 CA GLU A 51 11.027 5.579 6.906 1.00 0.00 C ATOM 751 C GLU A 51 12.084 5.049 5.934 1.00 0.00 C ATOM 752 O GLU A 51 13.281 5.141 6.202 1.00 0.00 O ATOM 753 CB GLU A 51 10.686 4.532 7.968 1.00 0.00 C ATOM 754 CG GLU A 51 10.720 3.121 7.378 1.00 0.00 C ATOM 755 CD GLU A 51 10.402 2.072 8.446 1.00 0.00 C ATOM 756 OE1 GLU A 51 9.488 2.344 9.254 1.00 0.00 O ATOM 757 OE2 GLU A 51 11.081 1.022 8.430 1.00 0.00 O ATOM 0 H GLU A 51 8.997 5.458 6.402 1.00 0.00 H new ATOM 0 HA GLU A 51 11.437 6.449 7.419 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.394 4.602 8.793 1.00 0.00 H new ATOM 0 HB3 GLU A 51 9.697 4.734 8.379 1.00 0.00 H new ATOM 0 HG2 GLU A 51 9.999 3.046 6.564 1.00 0.00 H new ATOM 0 HG3 GLU A 51 11.704 2.925 6.952 1.00 0.00 H new ATOM 764 N GLY A 52 11.602 4.507 4.825 1.00 0.00 N ATOM 765 CA GLY A 52 12.490 3.963 3.811 1.00 0.00 C ATOM 766 C GLY A 52 12.819 2.497 4.100 1.00 0.00 C ATOM 767 O GLY A 52 13.882 2.190 4.636 1.00 0.00 O ATOM 0 H GLY A 52 10.608 4.433 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.023 4.048 2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.410 4.546 3.778 1.00 0.00 H new ATOM 771 N ARG A 53 11.886 1.631 3.732 1.00 0.00 N ATOM 772 CA ARG A 53 12.063 0.205 3.945 1.00 0.00 C ATOM 773 C ARG A 53 12.015 -0.541 2.610 1.00 0.00 C ATOM 774 O ARG A 53 12.970 -1.223 2.242 1.00 0.00 O ATOM 775 CB ARG A 53 10.981 -0.352 4.872 1.00 0.00 C ATOM 776 CG ARG A 53 11.602 -1.038 6.091 1.00 0.00 C ATOM 777 CD ARG A 53 12.241 -2.373 5.702 1.00 0.00 C ATOM 778 NE ARG A 53 12.752 -3.060 6.909 1.00 0.00 N ATOM 779 CZ ARG A 53 13.173 -4.331 6.928 1.00 0.00 C ATOM 780 NH1 ARG A 53 13.147 -5.063 5.806 1.00 0.00 N ATOM 781 NH2 ARG A 53 13.621 -4.872 8.070 1.00 0.00 N ATOM 0 H ARG A 53 11.005 1.890 3.288 1.00 0.00 H new ATOM 0 HA ARG A 53 13.037 0.058 4.413 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.326 0.456 5.199 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.361 -1.063 4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.354 -0.386 6.536 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.836 -1.204 6.849 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.508 -3.003 5.198 1.00 0.00 H new ATOM 0 HD3 ARG A 53 13.055 -2.204 4.997 1.00 0.00 H new ATOM 0 HE ARG A 53 12.786 -2.532 7.781 1.00 0.00 H new ATOM 0 HH11 ARG A 53 12.806 -4.652 4.937 1.00 0.00 H new ATOM 0 HH12 ARG A 53 13.468 -6.031 5.821 1.00 0.00 H new ATOM 0 HH21 ARG A 53 13.641 -4.315 8.925 1.00 0.00 H new ATOM 0 HH22 ARG A 53 13.942 -5.840 8.084 1.00 0.00 H new ATOM 795 N ILE A 54 10.893 -0.385 1.922 1.00 0.00 N ATOM 796 CA ILE A 54 10.708 -1.036 0.636 1.00 0.00 C ATOM 797 C ILE A 54 11.697 -0.450 -0.374 1.00 0.00 C ATOM 798 O ILE A 54 11.427 0.582 -0.986 1.00 0.00 O ATOM 799 CB ILE A 54 9.247 -0.939 0.192 1.00 0.00 C ATOM 800 CG1 ILE A 54 8.338 -1.751 1.117 1.00 0.00 C ATOM 801 CG2 ILE A 54 9.091 -1.353 -1.272 1.00 0.00 C ATOM 802 CD1 ILE A 54 7.028 -1.009 1.388 1.00 0.00 C ATOM 0 H ILE A 54 10.104 0.182 2.231 1.00 0.00 H new ATOM 0 HA ILE A 54 10.924 -2.102 0.714 1.00 0.00 H new ATOM 0 HB ILE A 54 8.935 0.103 0.267 1.00 0.00 H new ATOM 0 HG12 ILE A 54 8.125 -2.719 0.665 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.852 -1.945 2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 54 8.043 -1.275 -1.562 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.692 -0.697 -1.902 1.00 0.00 H new ATOM 0 HG23 ILE A 54 9.426 -2.383 -1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.400 -1.608 2.048 1.00 0.00 H new ATOM 0 HD12 ILE A 54 7.244 -0.052 1.863 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.505 -0.838 0.447 1.00 0.00 H new