USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 475 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 GLN : amide:sc= -0.931 K(o=-2.4,f=-6.2!) USER MOD Set 1.2: A 89 MET CE :methyl -144:sc= -1.52 (180deg=-4.42!) USER MOD Set 2.1: A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 50 TYR OH : rot -76:sc= 0.0691 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.0338 K(o=-0.034,f=-0.96) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 73:sc= 0.45 USER MOD Single : A 36 SER OG : rot 180:sc= -0.135 USER MOD Single : A 41 THR OG1 : rot -76:sc= 0.445 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0488 USER MOD Single : A 46 SER OG : rot 129:sc= -0.0846 USER MOD Single : A 56 GLN : amide:sc= -2.88 X(o=-2.9,f=-2.5!) USER MOD Single : A 64 GLN : amide:sc= -0.814 X(o=-0.81,f=-1.3) USER MOD Single : A 66 MET CE :methyl -142:sc= -4.94! (180deg=-11.1!) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HD1:sc= -0.391 X(o=-0.39,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 -2.745 8.885 6.520 1.00 0.00 N ATOM 150 CA TRP A 11 -1.611 8.109 7.009 1.00 0.00 C ATOM 151 C TRP A 11 -0.540 9.038 7.587 1.00 0.00 C ATOM 152 O TRP A 11 -0.468 10.214 7.231 1.00 0.00 O ATOM 153 CB TRP A 11 -1.047 7.205 5.886 1.00 0.00 C ATOM 154 CG TRP A 11 0.206 7.700 5.208 1.00 0.00 C ATOM 155 CD1 TRP A 11 1.346 6.980 4.990 1.00 0.00 C ATOM 156 CD2 TRP A 11 0.453 9.010 4.675 1.00 0.00 C ATOM 157 NE1 TRP A 11 2.282 7.755 4.353 1.00 0.00 N ATOM 158 CE2 TRP A 11 1.760 9.004 4.148 1.00 0.00 C ATOM 159 CE3 TRP A 11 -0.301 10.184 4.582 1.00 0.00 C ATOM 160 CZ2 TRP A 11 2.327 10.123 3.546 1.00 0.00 C ATOM 161 CZ3 TRP A 11 0.266 11.296 3.988 1.00 0.00 C ATOM 162 CH2 TRP A 11 1.568 11.258 3.474 1.00 0.00 C ATOM 0 HA TRP A 11 -1.948 7.456 7.814 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.844 6.220 6.307 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.820 7.075 5.128 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.490 5.949 5.278 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.215 7.450 4.077 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.309 10.221 4.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.331 10.096 3.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.305 12.210 3.919 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.981 12.142 3.012 1.00 0.00 H new ATOM 173 N ASP A 12 0.257 8.521 8.513 1.00 0.00 N ATOM 174 CA ASP A 12 1.306 9.318 9.135 1.00 0.00 C ATOM 175 C ASP A 12 2.600 9.236 8.327 1.00 0.00 C ATOM 176 O ASP A 12 2.960 8.172 7.824 1.00 0.00 O ATOM 177 CB ASP A 12 1.558 8.850 10.570 1.00 0.00 C ATOM 178 CG ASP A 12 0.283 8.443 11.283 1.00 0.00 C ATOM 179 OD1 ASP A 12 -0.490 9.341 11.676 1.00 0.00 O ATOM 180 OD2 ASP A 12 0.058 7.225 11.449 1.00 0.00 O ATOM 0 H ASP A 12 0.198 7.559 8.848 1.00 0.00 H new ATOM 0 HA ASP A 12 0.972 10.355 9.156 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.248 8.006 10.557 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.043 9.650 11.129 1.00 0.00 H new ATOM 185 N PRO A 13 3.312 10.368 8.182 1.00 0.00 N ATOM 186 CA PRO A 13 4.560 10.424 7.418 1.00 0.00 C ATOM 187 C PRO A 13 5.746 9.858 8.192 1.00 0.00 C ATOM 188 O PRO A 13 6.624 9.214 7.618 1.00 0.00 O ATOM 189 CB PRO A 13 4.748 11.920 7.174 1.00 0.00 C ATOM 190 CG PRO A 13 4.096 12.575 8.343 1.00 0.00 C ATOM 191 CD PRO A 13 2.949 11.684 8.744 1.00 0.00 C ATOM 0 HA PRO A 13 4.509 9.827 6.507 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.804 12.182 7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.286 12.230 6.237 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.802 12.694 9.165 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.741 13.572 8.082 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.837 11.639 9.827 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.003 12.044 8.340 1.00 0.00 H new ATOM 199 N GLN A 14 5.769 10.108 9.498 1.00 0.00 N ATOM 200 CA GLN A 14 6.851 9.627 10.349 1.00 0.00 C ATOM 201 C GLN A 14 6.545 8.234 10.891 1.00 0.00 C ATOM 202 O GLN A 14 7.423 7.374 10.952 1.00 0.00 O ATOM 203 CB GLN A 14 7.083 10.594 11.511 1.00 0.00 C ATOM 204 CG GLN A 14 7.240 12.042 11.077 1.00 0.00 C ATOM 205 CD GLN A 14 7.055 13.017 12.224 1.00 0.00 C ATOM 206 OE1 GLN A 14 7.495 12.763 13.345 1.00 0.00 O ATOM 207 NE2 GLN A 14 6.403 14.141 11.949 1.00 0.00 N ATOM 0 H GLN A 14 5.051 10.641 9.989 1.00 0.00 H new ATOM 0 HA GLN A 14 7.755 9.571 9.742 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.247 10.521 12.206 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.977 10.288 12.054 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.230 12.182 10.642 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.514 12.264 10.295 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.055 14.311 11.005 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.250 14.834 12.681 1.00 0.00 H new ATOM 216 N ASN A 15 5.294 8.020 11.285 1.00 0.00 N ATOM 217 CA ASN A 15 4.873 6.734 11.826 1.00 0.00 C ATOM 218 C ASN A 15 4.444 5.787 10.711 1.00 0.00 C ATOM 219 O ASN A 15 4.531 4.567 10.851 1.00 0.00 O ATOM 220 CB ASN A 15 3.723 6.926 12.816 1.00 0.00 C ATOM 221 CG ASN A 15 4.133 7.738 14.029 1.00 0.00 C ATOM 222 OD1 ASN A 15 3.637 8.843 14.247 1.00 0.00 O ATOM 223 ND2 ASN A 15 5.042 7.191 14.827 1.00 0.00 N ATOM 0 H ASN A 15 4.554 8.721 11.240 1.00 0.00 H new ATOM 0 HA ASN A 15 5.723 6.292 12.346 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.894 7.423 12.313 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.360 5.951 13.141 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.356 7.690 15.660 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.426 6.272 14.608 1.00 0.00 H new ATOM 230 N GLY A 16 3.981 6.357 9.603 1.00 0.00 N ATOM 231 CA GLY A 16 3.544 5.548 8.481 1.00 0.00 C ATOM 232 C GLY A 16 2.042 5.340 8.467 1.00 0.00 C ATOM 233 O GLY A 16 1.282 6.233 8.840 1.00 0.00 O ATOM 0 H GLY A 16 3.901 7.364 9.463 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.850 6.027 7.551 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.042 4.579 8.520 1.00 0.00 H new ATOM 237 N PHE A 17 1.614 4.156 8.041 1.00 0.00 N ATOM 238 CA PHE A 17 0.194 3.833 7.984 1.00 0.00 C ATOM 239 C PHE A 17 -0.320 3.407 9.355 1.00 0.00 C ATOM 240 O PHE A 17 0.354 2.678 10.083 1.00 0.00 O ATOM 241 CB PHE A 17 -0.055 2.720 6.965 1.00 0.00 C ATOM 242 CG PHE A 17 -0.967 3.123 5.842 1.00 0.00 C ATOM 243 CD1 PHE A 17 -2.220 3.653 6.105 1.00 0.00 C ATOM 244 CD2 PHE A 17 -0.570 2.972 4.523 1.00 0.00 C ATOM 245 CE1 PHE A 17 -3.060 4.024 5.072 1.00 0.00 C ATOM 246 CE2 PHE A 17 -1.406 3.342 3.487 1.00 0.00 C ATOM 247 CZ PHE A 17 -2.653 3.869 3.762 1.00 0.00 C ATOM 0 H PHE A 17 2.230 3.405 7.730 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.346 4.728 7.674 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.900 2.400 6.549 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.483 1.859 7.478 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.544 3.777 7.128 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.404 2.560 4.302 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.035 4.435 5.290 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.085 3.219 2.463 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.308 4.159 2.954 1.00 0.00 H new ATOM 257 N ASP A 18 -1.516 3.870 9.705 1.00 0.00 N ATOM 258 CA ASP A 18 -2.117 3.544 10.993 1.00 0.00 C ATOM 259 C ASP A 18 -2.655 2.117 11.003 1.00 0.00 C ATOM 260 O ASP A 18 -3.860 1.898 11.131 1.00 0.00 O ATOM 261 CB ASP A 18 -3.244 4.524 11.315 1.00 0.00 C ATOM 262 CG ASP A 18 -3.398 4.762 12.804 1.00 0.00 C ATOM 263 OD1 ASP A 18 -2.602 4.194 13.582 1.00 0.00 O ATOM 264 OD2 ASP A 18 -4.315 5.516 13.193 1.00 0.00 O ATOM 0 H ASP A 18 -2.088 4.473 9.114 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.341 3.625 11.755 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.049 5.474 10.817 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.181 4.140 10.913 1.00 0.00 H new ATOM 269 N VAL A 19 -1.754 1.151 10.878 1.00 0.00 N ATOM 270 CA VAL A 19 -2.134 -0.258 10.878 1.00 0.00 C ATOM 271 C VAL A 19 -2.988 -0.596 12.094 1.00 0.00 C ATOM 272 O VAL A 19 -3.781 -1.538 12.066 1.00 0.00 O ATOM 273 CB VAL A 19 -0.898 -1.176 10.861 1.00 0.00 C ATOM 274 CG1 VAL A 19 -0.390 -1.360 9.440 1.00 0.00 C ATOM 275 CG2 VAL A 19 0.195 -0.619 11.760 1.00 0.00 C ATOM 0 H VAL A 19 -0.753 1.317 10.775 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.714 -0.428 9.971 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.188 -2.153 11.247 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.484 -2.012 9.447 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.173 -1.810 8.829 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.116 -0.391 9.023 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.060 -1.282 11.735 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.486 0.371 11.409 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.176 -0.546 12.782 1.00 0.00 H new ATOM 285 N ASN A 20 -2.824 0.179 13.160 1.00 0.00 N ATOM 286 CA ASN A 20 -3.581 -0.037 14.386 1.00 0.00 C ATOM 287 C ASN A 20 -5.036 0.395 14.222 1.00 0.00 C ATOM 288 O ASN A 20 -5.905 -0.021 14.989 1.00 0.00 O ATOM 289 CB ASN A 20 -2.939 0.728 15.545 1.00 0.00 C ATOM 290 CG ASN A 20 -2.192 -0.185 16.498 1.00 0.00 C ATOM 291 OD1 ASN A 20 -2.580 -0.344 17.655 1.00 0.00 O ATOM 292 ND2 ASN A 20 -1.114 -0.789 16.014 1.00 0.00 N ATOM 0 H ASN A 20 -2.173 0.963 13.199 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.565 -1.105 14.605 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.251 1.474 15.147 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.712 1.267 16.093 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.570 -1.415 16.608 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.829 -0.627 15.048 1.00 0.00 H new ATOM 299 N ASN A 21 -5.299 1.232 13.222 1.00 0.00 N ATOM 300 CA ASN A 21 -6.650 1.722 12.976 1.00 0.00 C ATOM 301 C ASN A 21 -7.048 1.552 11.512 1.00 0.00 C ATOM 302 O ASN A 21 -7.964 2.219 11.030 1.00 0.00 O ATOM 303 CB ASN A 21 -6.757 3.194 13.377 1.00 0.00 C ATOM 304 CG ASN A 21 -6.607 3.397 14.871 1.00 0.00 C ATOM 305 OD1 ASN A 21 -6.790 2.468 15.658 1.00 0.00 O ATOM 306 ND2 ASN A 21 -6.273 4.619 15.272 1.00 0.00 N ATOM 0 H ASN A 21 -4.596 1.584 12.571 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.335 1.130 13.583 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.989 3.767 12.856 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.721 3.587 13.055 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.159 4.816 16.266 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.131 5.360 14.586 1.00 0.00 H new ATOM 313 N LEU A 22 -6.361 0.656 10.808 1.00 0.00 N ATOM 314 CA LEU A 22 -6.662 0.401 9.403 1.00 0.00 C ATOM 315 C LEU A 22 -7.995 -0.322 9.248 1.00 0.00 C ATOM 316 O LEU A 22 -8.494 -0.936 10.191 1.00 0.00 O ATOM 317 CB LEU A 22 -5.547 -0.412 8.747 1.00 0.00 C ATOM 318 CG LEU A 22 -4.331 0.403 8.303 1.00 0.00 C ATOM 319 CD1 LEU A 22 -3.306 -0.497 7.631 1.00 0.00 C ATOM 320 CD2 LEU A 22 -4.756 1.520 7.363 1.00 0.00 C ATOM 0 H LEU A 22 -5.596 0.097 11.186 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.733 1.366 8.902 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.216 -1.179 9.447 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.956 -0.929 7.879 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.872 0.850 9.185 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.447 0.098 7.321 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.981 -1.265 8.332 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.754 -0.970 6.757 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.879 2.091 7.056 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.237 1.092 6.483 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.457 2.179 7.875 1.00 0.00 H new ATOM 332 N ASP A 23 -8.574 -0.230 8.055 1.00 0.00 N ATOM 333 CA ASP A 23 -9.856 -0.865 7.773 1.00 0.00 C ATOM 334 C ASP A 23 -9.666 -2.324 7.363 1.00 0.00 C ATOM 335 O ASP A 23 -8.714 -2.660 6.658 1.00 0.00 O ATOM 336 CB ASP A 23 -10.589 -0.104 6.667 1.00 0.00 C ATOM 337 CG ASP A 23 -11.982 -0.648 6.414 1.00 0.00 C ATOM 338 OD1 ASP A 23 -12.921 -0.223 7.119 1.00 0.00 O ATOM 339 OD2 ASP A 23 -12.133 -1.498 5.511 1.00 0.00 O ATOM 0 H ASP A 23 -8.174 0.279 7.267 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.454 -0.840 8.684 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.657 0.949 6.939 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.008 -0.158 5.746 1.00 0.00 H new ATOM 344 N PRO A 24 -10.574 -3.213 7.802 1.00 0.00 N ATOM 345 CA PRO A 24 -10.498 -4.643 7.484 1.00 0.00 C ATOM 346 C PRO A 24 -10.444 -4.906 5.983 1.00 0.00 C ATOM 347 O PRO A 24 -10.028 -5.979 5.547 1.00 0.00 O ATOM 348 CB PRO A 24 -11.786 -5.216 8.080 1.00 0.00 C ATOM 349 CG PRO A 24 -12.192 -4.245 9.132 1.00 0.00 C ATOM 350 CD PRO A 24 -11.736 -2.898 8.653 1.00 0.00 C ATOM 0 HA PRO A 24 -9.591 -5.096 7.884 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.560 -5.320 7.320 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -11.618 -6.207 8.502 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -13.272 -4.261 9.281 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -11.734 -4.494 10.089 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -12.517 -2.385 8.092 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.461 -2.248 9.484 1.00 0.00 H new ATOM 358 N ASP A 25 -10.871 -3.924 5.198 1.00 0.00 N ATOM 359 CA ASP A 25 -10.877 -4.059 3.747 1.00 0.00 C ATOM 360 C ASP A 25 -9.500 -3.764 3.161 1.00 0.00 C ATOM 361 O ASP A 25 -8.922 -4.595 2.460 1.00 0.00 O ATOM 362 CB ASP A 25 -11.915 -3.118 3.133 1.00 0.00 C ATOM 363 CG ASP A 25 -13.288 -3.293 3.750 1.00 0.00 C ATOM 364 OD1 ASP A 25 -13.475 -4.259 4.520 1.00 0.00 O ATOM 365 OD2 ASP A 25 -14.178 -2.464 3.463 1.00 0.00 O ATOM 0 H ASP A 25 -11.217 -3.028 5.541 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.138 -5.090 3.507 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.589 -2.086 3.264 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.976 -3.299 2.060 1.00 0.00 H new ATOM 370 N LEU A 26 -8.987 -2.569 3.435 1.00 0.00 N ATOM 371 CA LEU A 26 -7.686 -2.161 2.919 1.00 0.00 C ATOM 372 C LEU A 26 -6.557 -2.930 3.597 1.00 0.00 C ATOM 373 O LEU A 26 -5.527 -3.207 2.983 1.00 0.00 O ATOM 374 CB LEU A 26 -7.483 -0.656 3.100 1.00 0.00 C ATOM 375 CG LEU A 26 -7.304 -0.190 4.545 1.00 0.00 C ATOM 376 CD1 LEU A 26 -5.838 -0.252 4.948 1.00 0.00 C ATOM 377 CD2 LEU A 26 -7.849 1.220 4.716 1.00 0.00 C ATOM 0 H LEU A 26 -9.452 -1.867 4.011 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.664 -2.393 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.607 -0.353 2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.340 -0.136 2.672 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.865 -0.858 5.198 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.730 0.083 5.979 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.480 -1.278 4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.253 0.394 4.293 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.715 1.539 5.750 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.313 1.900 4.054 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.910 1.233 4.467 1.00 0.00 H new ATOM 389 N ARG A 27 -6.750 -3.271 4.867 1.00 0.00 N ATOM 390 CA ARG A 27 -5.743 -4.023 5.605 1.00 0.00 C ATOM 391 C ARG A 27 -5.574 -5.412 4.999 1.00 0.00 C ATOM 392 O ARG A 27 -4.469 -5.953 4.959 1.00 0.00 O ATOM 393 CB ARG A 27 -6.123 -4.130 7.083 1.00 0.00 C ATOM 394 CG ARG A 27 -7.276 -5.082 7.353 1.00 0.00 C ATOM 395 CD ARG A 27 -6.794 -6.517 7.496 1.00 0.00 C ATOM 396 NE ARG A 27 -7.408 -7.188 8.638 1.00 0.00 N ATOM 397 CZ ARG A 27 -7.253 -8.481 8.905 1.00 0.00 C ATOM 398 NH1 ARG A 27 -6.505 -9.238 8.113 1.00 0.00 N ATOM 399 NH2 ARG A 27 -7.844 -9.018 9.963 1.00 0.00 N ATOM 0 H ARG A 27 -7.587 -3.041 5.402 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.794 -3.491 5.534 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.252 -4.459 7.649 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.388 -3.139 7.453 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.794 -4.779 8.263 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.999 -5.019 6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.023 -7.069 6.585 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.710 -6.526 7.610 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.989 -6.633 9.267 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.048 -8.828 7.298 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.387 -10.230 8.319 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.419 -8.439 10.575 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.723 -10.010 10.166 1.00 0.00 H new ATOM 413 N SER A 28 -6.675 -5.974 4.511 1.00 0.00 N ATOM 414 CA SER A 28 -6.648 -7.286 3.877 1.00 0.00 C ATOM 415 C SER A 28 -5.777 -7.257 2.625 1.00 0.00 C ATOM 416 O SER A 28 -5.080 -8.224 2.317 1.00 0.00 O ATOM 417 CB SER A 28 -8.066 -7.733 3.517 1.00 0.00 C ATOM 418 OG SER A 28 -8.504 -8.779 4.367 1.00 0.00 O ATOM 0 H SER A 28 -7.598 -5.540 4.543 1.00 0.00 H new ATOM 0 HA SER A 28 -6.222 -7.999 4.583 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.748 -6.887 3.596 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.093 -8.068 2.480 1.00 0.00 H new ATOM 0 HG SER A 28 -9.413 -9.045 4.117 1.00 0.00 H new ATOM 424 N LEU A 29 -5.820 -6.137 1.909 1.00 0.00 N ATOM 425 CA LEU A 29 -5.027 -5.971 0.696 1.00 0.00 C ATOM 426 C LEU A 29 -3.547 -6.198 0.995 1.00 0.00 C ATOM 427 O LEU A 29 -2.912 -7.077 0.411 1.00 0.00 O ATOM 428 CB LEU A 29 -5.260 -4.570 0.103 1.00 0.00 C ATOM 429 CG LEU A 29 -4.125 -4.002 -0.759 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.993 -4.786 -2.054 1.00 0.00 C ATOM 431 CD2 LEU A 29 -4.363 -2.528 -1.047 1.00 0.00 C ATOM 0 H LEU A 29 -6.396 -5.330 2.149 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.341 -6.712 -0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.167 -4.600 -0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.447 -3.877 0.924 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.191 -4.098 -0.205 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.183 -4.368 -2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.775 -5.830 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.926 -4.724 -2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.549 -2.141 -1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.306 -2.409 -1.580 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.405 -1.976 -0.108 1.00 0.00 H new ATOM 443 N PHE A 30 -3.006 -5.404 1.914 1.00 0.00 N ATOM 444 CA PHE A 30 -1.605 -5.526 2.297 1.00 0.00 C ATOM 445 C PHE A 30 -1.260 -6.974 2.629 1.00 0.00 C ATOM 446 O PHE A 30 -0.197 -7.472 2.260 1.00 0.00 O ATOM 447 CB PHE A 30 -1.305 -4.624 3.496 1.00 0.00 C ATOM 448 CG PHE A 30 -1.637 -3.180 3.254 1.00 0.00 C ATOM 449 CD1 PHE A 30 -1.345 -2.584 2.038 1.00 0.00 C ATOM 450 CD2 PHE A 30 -2.245 -2.419 4.240 1.00 0.00 C ATOM 451 CE1 PHE A 30 -1.651 -1.256 1.810 1.00 0.00 C ATOM 452 CE2 PHE A 30 -2.553 -1.091 4.018 1.00 0.00 C ATOM 453 CZ PHE A 30 -2.255 -0.508 2.801 1.00 0.00 C ATOM 0 H PHE A 30 -3.516 -4.671 2.406 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.990 -5.211 1.454 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.869 -4.979 4.358 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.248 -4.709 3.749 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.873 -3.164 1.259 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.481 -2.870 5.193 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.418 -0.803 0.857 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.026 -0.509 4.795 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.494 0.530 2.625 1.00 0.00 H new ATOM 463 N SER A 31 -2.173 -7.647 3.323 1.00 0.00 N ATOM 464 CA SER A 31 -1.981 -9.045 3.687 1.00 0.00 C ATOM 465 C SER A 31 -1.886 -9.921 2.441 1.00 0.00 C ATOM 466 O SER A 31 -0.918 -10.661 2.262 1.00 0.00 O ATOM 467 CB SER A 31 -3.132 -9.524 4.574 1.00 0.00 C ATOM 468 OG SER A 31 -3.472 -8.545 5.541 1.00 0.00 O ATOM 0 H SER A 31 -3.054 -7.245 3.644 1.00 0.00 H new ATOM 0 HA SER A 31 -1.046 -9.127 4.241 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.002 -9.748 3.957 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.849 -10.450 5.074 1.00 0.00 H new ATOM 0 HG SER A 31 -3.936 -7.801 5.104 1.00 0.00 H new ATOM 474 N ARG A 32 -2.899 -9.832 1.584 1.00 0.00 N ATOM 475 CA ARG A 32 -2.933 -10.612 0.351 1.00 0.00 C ATOM 476 C ARG A 32 -1.715 -10.310 -0.514 1.00 0.00 C ATOM 477 O ARG A 32 -1.250 -11.164 -1.269 1.00 0.00 O ATOM 478 CB ARG A 32 -4.215 -10.312 -0.431 1.00 0.00 C ATOM 479 CG ARG A 32 -5.410 -11.136 0.021 1.00 0.00 C ATOM 480 CD ARG A 32 -6.681 -10.305 0.050 1.00 0.00 C ATOM 481 NE ARG A 32 -7.712 -10.910 0.888 1.00 0.00 N ATOM 482 CZ ARG A 32 -7.608 -11.038 2.207 1.00 0.00 C ATOM 483 NH1 ARG A 32 -6.523 -10.602 2.834 1.00 0.00 N ATOM 484 NH2 ARG A 32 -8.589 -11.600 2.900 1.00 0.00 N ATOM 0 H ARG A 32 -3.708 -9.227 1.721 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.916 -11.669 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.454 -9.254 -0.328 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.036 -10.497 -1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.544 -11.984 -0.651 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.218 -11.543 1.014 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.452 -9.306 0.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.061 -10.189 -0.965 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.559 -11.254 0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.767 -10.168 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.445 -10.701 3.846 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.425 -11.935 2.421 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.508 -11.697 3.912 1.00 0.00 H new ATOM 498 N ALA A 33 -1.201 -9.091 -0.395 1.00 0.00 N ATOM 499 CA ALA A 33 -0.033 -8.674 -1.160 1.00 0.00 C ATOM 500 C ALA A 33 1.258 -9.143 -0.495 1.00 0.00 C ATOM 501 O ALA A 33 2.301 -9.239 -1.142 1.00 0.00 O ATOM 502 CB ALA A 33 -0.024 -7.162 -1.325 1.00 0.00 C ATOM 0 H ALA A 33 -1.576 -8.373 0.225 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.091 -9.137 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.854 -6.864 -1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.925 -6.848 -1.852 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.006 -6.689 -0.343 1.00 0.00 H new ATOM 508 N GLY A 34 1.182 -9.434 0.801 1.00 0.00 N ATOM 509 CA GLY A 34 2.353 -9.882 1.532 1.00 0.00 C ATOM 510 C GLY A 34 3.088 -8.741 2.209 1.00 0.00 C ATOM 511 O GLY A 34 4.254 -8.880 2.579 1.00 0.00 O ATOM 0 H GLY A 34 0.330 -9.367 1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.051 -10.612 2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.031 -10.391 0.848 1.00 0.00 H new ATOM 515 N ILE A 35 2.410 -7.607 2.363 1.00 0.00 N ATOM 516 CA ILE A 35 3.008 -6.438 2.997 1.00 0.00 C ATOM 517 C ILE A 35 2.833 -6.481 4.511 1.00 0.00 C ATOM 518 O ILE A 35 1.711 -6.488 5.017 1.00 0.00 O ATOM 519 CB ILE A 35 2.396 -5.132 2.458 1.00 0.00 C ATOM 520 CG1 ILE A 35 2.538 -5.067 0.936 1.00 0.00 C ATOM 521 CG2 ILE A 35 3.058 -3.927 3.108 1.00 0.00 C ATOM 522 CD1 ILE A 35 1.853 -3.870 0.315 1.00 0.00 C ATOM 0 H ILE A 35 1.446 -7.474 2.057 1.00 0.00 H new ATOM 0 HA ILE A 35 4.071 -6.459 2.757 1.00 0.00 H new ATOM 0 HB ILE A 35 1.335 -5.117 2.707 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.597 -5.043 0.679 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.125 -5.977 0.502 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.614 -3.012 2.716 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.910 -3.969 4.187 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.125 -3.935 2.888 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.995 -3.889 -0.765 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.787 -3.903 0.541 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.282 -2.954 0.721 1.00 0.00 H new ATOM 534 N SER A 36 3.951 -6.506 5.230 1.00 0.00 N ATOM 535 CA SER A 36 3.921 -6.542 6.688 1.00 0.00 C ATOM 536 C SER A 36 3.871 -5.132 7.266 1.00 0.00 C ATOM 537 O SER A 36 4.220 -4.162 6.591 1.00 0.00 O ATOM 538 CB SER A 36 5.150 -7.281 7.223 1.00 0.00 C ATOM 539 OG SER A 36 6.284 -6.433 7.249 1.00 0.00 O ATOM 0 H SER A 36 4.888 -6.502 4.827 1.00 0.00 H new ATOM 0 HA SER A 36 3.021 -7.073 6.996 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.946 -7.652 8.228 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.356 -8.150 6.598 1.00 0.00 H new ATOM 0 HG SER A 36 7.055 -6.928 7.596 1.00 0.00 H new ATOM 545 N GLU A 37 3.445 -5.024 8.521 1.00 0.00 N ATOM 546 CA GLU A 37 3.352 -3.732 9.186 1.00 0.00 C ATOM 547 C GLU A 37 4.664 -2.964 9.077 1.00 0.00 C ATOM 548 O GLU A 37 4.676 -1.733 9.077 1.00 0.00 O ATOM 549 CB GLU A 37 2.976 -3.923 10.649 1.00 0.00 C ATOM 550 CG GLU A 37 1.499 -4.203 10.849 1.00 0.00 C ATOM 551 CD GLU A 37 1.094 -5.580 10.361 1.00 0.00 C ATOM 552 OE1 GLU A 37 1.973 -6.463 10.277 1.00 0.00 O ATOM 553 OE2 GLU A 37 -0.104 -5.776 10.064 1.00 0.00 O ATOM 0 H GLU A 37 3.159 -5.816 9.096 1.00 0.00 H new ATOM 0 HA GLU A 37 2.576 -3.149 8.690 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.556 -4.748 11.063 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.250 -3.029 11.209 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.256 -4.111 11.908 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.915 -3.449 10.321 1.00 0.00 H new ATOM 560 N ALA A 38 5.768 -3.697 8.977 1.00 0.00 N ATOM 561 CA ALA A 38 7.082 -3.079 8.855 1.00 0.00 C ATOM 562 C ALA A 38 7.107 -2.093 7.692 1.00 0.00 C ATOM 563 O ALA A 38 7.615 -0.979 7.819 1.00 0.00 O ATOM 564 CB ALA A 38 8.154 -4.143 8.676 1.00 0.00 C ATOM 0 H ALA A 38 5.779 -4.717 8.978 1.00 0.00 H new ATOM 0 HA ALA A 38 7.290 -2.529 9.773 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.130 -3.665 8.586 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.154 -4.808 9.539 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.948 -4.719 7.774 1.00 0.00 H new ATOM 570 N GLN A 39 6.543 -2.509 6.563 1.00 0.00 N ATOM 571 CA GLN A 39 6.480 -1.658 5.381 1.00 0.00 C ATOM 572 C GLN A 39 5.350 -0.642 5.507 1.00 0.00 C ATOM 573 O GLN A 39 5.447 0.477 5.005 1.00 0.00 O ATOM 574 CB GLN A 39 6.282 -2.508 4.125 1.00 0.00 C ATOM 575 CG GLN A 39 7.345 -3.579 3.942 1.00 0.00 C ATOM 576 CD GLN A 39 7.212 -4.316 2.624 1.00 0.00 C ATOM 577 OE1 GLN A 39 7.490 -3.763 1.559 1.00 0.00 O ATOM 578 NE2 GLN A 39 6.787 -5.572 2.689 1.00 0.00 N ATOM 0 H GLN A 39 6.123 -3.431 6.442 1.00 0.00 H new ATOM 0 HA GLN A 39 7.423 -1.118 5.299 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.302 -2.984 4.169 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.281 -1.856 3.252 1.00 0.00 H new ATOM 0 HG2 GLN A 39 8.332 -3.119 3.999 1.00 0.00 H new ATOM 0 HG3 GLN A 39 7.279 -4.294 4.762 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.568 -5.990 3.593 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.679 -6.119 1.835 1.00 0.00 H new ATOM 587 N LEU A 40 4.281 -1.036 6.194 1.00 0.00 N ATOM 588 CA LEU A 40 3.135 -0.158 6.392 1.00 0.00 C ATOM 589 C LEU A 40 3.488 0.980 7.343 1.00 0.00 C ATOM 590 O LEU A 40 2.918 2.068 7.266 1.00 0.00 O ATOM 591 CB LEU A 40 1.947 -0.948 6.946 1.00 0.00 C ATOM 592 CG LEU A 40 1.371 -2.002 5.998 1.00 0.00 C ATOM 593 CD1 LEU A 40 0.354 -2.870 6.723 1.00 0.00 C ATOM 594 CD2 LEU A 40 0.741 -1.340 4.783 1.00 0.00 C ATOM 0 H LEU A 40 4.186 -1.957 6.622 1.00 0.00 H new ATOM 0 HA LEU A 40 2.860 0.265 5.426 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.256 -1.441 7.868 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.155 -0.247 7.209 1.00 0.00 H new ATOM 0 HG LEU A 40 2.186 -2.640 5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.046 -3.614 6.034 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.837 -3.373 7.561 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.459 -2.245 7.094 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.337 -2.105 4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.063 -0.678 5.105 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.496 -0.762 4.251 1.00 0.00 H new ATOM 606 N THR A 41 4.438 0.723 8.236 1.00 0.00 N ATOM 607 CA THR A 41 4.877 1.727 9.197 1.00 0.00 C ATOM 608 C THR A 41 6.150 2.435 8.727 1.00 0.00 C ATOM 609 O THR A 41 6.625 3.363 9.382 1.00 0.00 O ATOM 610 CB THR A 41 5.116 1.079 10.562 1.00 0.00 C ATOM 611 OG1 THR A 41 6.261 0.246 10.527 1.00 0.00 O ATOM 612 CG2 THR A 41 3.950 0.240 11.037 1.00 0.00 C ATOM 0 H THR A 41 4.919 -0.173 8.314 1.00 0.00 H new ATOM 0 HA THR A 41 4.088 2.474 9.282 1.00 0.00 H new ATOM 0 HB THR A 41 5.253 1.908 11.257 1.00 0.00 H new ATOM 0 HG1 THR A 41 6.044 -0.588 10.061 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.184 -0.191 12.010 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.062 0.866 11.122 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.763 -0.561 10.322 1.00 0.00 H new ATOM 620 N ASP A 42 6.697 2.004 7.590 1.00 0.00 N ATOM 621 CA ASP A 42 7.906 2.612 7.047 1.00 0.00 C ATOM 622 C ASP A 42 7.569 3.885 6.281 1.00 0.00 C ATOM 623 O ASP A 42 6.817 3.855 5.309 1.00 0.00 O ATOM 624 CB ASP A 42 8.627 1.625 6.127 1.00 0.00 C ATOM 625 CG ASP A 42 10.102 1.945 5.974 1.00 0.00 C ATOM 626 OD1 ASP A 42 10.521 3.036 6.415 1.00 0.00 O ATOM 627 OD2 ASP A 42 10.836 1.105 5.414 1.00 0.00 O ATOM 0 H ASP A 42 6.321 1.238 7.031 1.00 0.00 H new ATOM 0 HA ASP A 42 8.563 2.869 7.878 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.517 0.616 6.524 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.153 1.635 5.146 1.00 0.00 H new ATOM 632 N ALA A 43 8.125 5.005 6.727 1.00 0.00 N ATOM 633 CA ALA A 43 7.868 6.292 6.090 1.00 0.00 C ATOM 634 C ALA A 43 8.073 6.218 4.579 1.00 0.00 C ATOM 635 O ALA A 43 7.368 6.879 3.817 1.00 0.00 O ATOM 636 CB ALA A 43 8.762 7.365 6.690 1.00 0.00 C ATOM 0 H ALA A 43 8.756 5.049 7.527 1.00 0.00 H new ATOM 0 HA ALA A 43 6.826 6.553 6.274 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.560 8.320 6.205 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.561 7.450 7.758 1.00 0.00 H new ATOM 0 HB3 ALA A 43 9.807 7.095 6.538 1.00 0.00 H new ATOM 642 N GLU A 44 9.047 5.421 4.153 1.00 0.00 N ATOM 643 CA GLU A 44 9.355 5.284 2.735 1.00 0.00 C ATOM 644 C GLU A 44 8.281 4.478 2.005 1.00 0.00 C ATOM 645 O GLU A 44 7.645 4.973 1.073 1.00 0.00 O ATOM 646 CB GLU A 44 10.717 4.612 2.558 1.00 0.00 C ATOM 647 CG GLU A 44 11.071 4.335 1.108 1.00 0.00 C ATOM 648 CD GLU A 44 12.371 3.569 0.959 1.00 0.00 C ATOM 649 OE1 GLU A 44 12.356 2.333 1.142 1.00 0.00 O ATOM 650 OE2 GLU A 44 13.403 4.205 0.658 1.00 0.00 O ATOM 0 H GLU A 44 9.636 4.861 4.769 1.00 0.00 H new ATOM 0 HA GLU A 44 9.382 6.283 2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 44 11.487 5.247 2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 44 10.725 3.673 3.112 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.265 3.768 0.643 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.147 5.280 0.570 1.00 0.00 H new ATOM 657 N THR A 45 8.086 3.235 2.433 1.00 0.00 N ATOM 658 CA THR A 45 7.102 2.356 1.810 1.00 0.00 C ATOM 659 C THR A 45 5.683 2.849 2.064 1.00 0.00 C ATOM 660 O THR A 45 4.821 2.759 1.193 1.00 0.00 O ATOM 661 CB THR A 45 7.260 0.930 2.338 1.00 0.00 C ATOM 662 OG1 THR A 45 8.580 0.711 2.802 1.00 0.00 O ATOM 663 CG2 THR A 45 6.955 -0.129 1.302 1.00 0.00 C ATOM 0 H THR A 45 8.596 2.813 3.209 1.00 0.00 H new ATOM 0 HA THR A 45 7.278 2.364 0.734 1.00 0.00 H new ATOM 0 HB THR A 45 6.537 0.840 3.148 1.00 0.00 H new ATOM 0 HG1 THR A 45 8.661 -0.206 3.137 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.087 -1.117 1.742 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.926 -0.018 0.960 1.00 0.00 H new ATOM 0 HG23 THR A 45 7.632 -0.016 0.456 1.00 0.00 H new ATOM 671 N SER A 46 5.444 3.381 3.256 1.00 0.00 N ATOM 672 CA SER A 46 4.124 3.885 3.607 1.00 0.00 C ATOM 673 C SER A 46 3.668 4.923 2.591 1.00 0.00 C ATOM 674 O SER A 46 2.508 4.938 2.184 1.00 0.00 O ATOM 675 CB SER A 46 4.138 4.496 5.010 1.00 0.00 C ATOM 676 OG SER A 46 4.787 5.756 5.012 1.00 0.00 O ATOM 0 H SER A 46 6.144 3.474 3.992 1.00 0.00 H new ATOM 0 HA SER A 46 3.424 3.050 3.598 1.00 0.00 H new ATOM 0 HB2 SER A 46 3.116 4.610 5.371 1.00 0.00 H new ATOM 0 HB3 SER A 46 4.646 3.821 5.699 1.00 0.00 H new ATOM 0 HG SER A 46 4.212 6.419 5.448 1.00 0.00 H new ATOM 682 N LYS A 47 4.600 5.772 2.169 1.00 0.00 N ATOM 683 CA LYS A 47 4.308 6.811 1.190 1.00 0.00 C ATOM 684 C LYS A 47 3.826 6.208 -0.128 1.00 0.00 C ATOM 685 O LYS A 47 2.755 6.556 -0.624 1.00 0.00 O ATOM 686 CB LYS A 47 5.558 7.668 0.951 1.00 0.00 C ATOM 687 CG LYS A 47 5.435 8.641 -0.214 1.00 0.00 C ATOM 688 CD LYS A 47 4.632 9.873 0.168 1.00 0.00 C ATOM 689 CE LYS A 47 5.425 11.148 -0.067 1.00 0.00 C ATOM 690 NZ LYS A 47 4.565 12.254 -0.570 1.00 0.00 N ATOM 0 H LYS A 47 5.567 5.760 2.492 1.00 0.00 H new ATOM 0 HA LYS A 47 3.509 7.438 1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.778 8.231 1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.408 7.009 0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.429 8.942 -0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.957 8.142 -1.057 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.711 9.903 -0.414 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.344 9.810 1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.903 11.455 0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.221 10.953 -0.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.145 13.105 -0.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.129 11.972 -1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.820 12.459 0.126 1.00 0.00 H new ATOM 704 N LEU A 48 4.632 5.319 -0.702 1.00 0.00 N ATOM 705 CA LEU A 48 4.295 4.702 -1.982 1.00 0.00 C ATOM 706 C LEU A 48 3.052 3.819 -1.869 1.00 0.00 C ATOM 707 O LEU A 48 2.300 3.670 -2.832 1.00 0.00 O ATOM 708 CB LEU A 48 5.481 3.884 -2.510 1.00 0.00 C ATOM 709 CG LEU A 48 5.648 2.492 -1.896 1.00 0.00 C ATOM 710 CD1 LEU A 48 5.003 1.439 -2.781 1.00 0.00 C ATOM 711 CD2 LEU A 48 7.121 2.178 -1.681 1.00 0.00 C ATOM 0 H LEU A 48 5.519 5.011 -0.304 1.00 0.00 H new ATOM 0 HA LEU A 48 4.073 5.503 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.373 3.775 -3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.396 4.450 -2.337 1.00 0.00 H new ATOM 0 HG LEU A 48 5.148 2.481 -0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.131 0.455 -2.329 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.940 1.654 -2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.475 1.451 -3.764 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.221 1.185 -1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.643 2.208 -2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.556 2.916 -1.007 1.00 0.00 H new ATOM 723 N ILE A 49 2.845 3.229 -0.696 1.00 0.00 N ATOM 724 CA ILE A 49 1.698 2.351 -0.477 1.00 0.00 C ATOM 725 C ILE A 49 0.380 3.132 -0.511 1.00 0.00 C ATOM 726 O ILE A 49 -0.464 2.897 -1.377 1.00 0.00 O ATOM 727 CB ILE A 49 1.827 1.580 0.859 1.00 0.00 C ATOM 728 CG1 ILE A 49 3.017 0.619 0.794 1.00 0.00 C ATOM 729 CG2 ILE A 49 0.551 0.808 1.179 1.00 0.00 C ATOM 730 CD1 ILE A 49 3.555 0.227 2.153 1.00 0.00 C ATOM 0 H ILE A 49 3.453 3.341 0.115 1.00 0.00 H new ATOM 0 HA ILE A 49 1.688 1.628 -1.293 1.00 0.00 H new ATOM 0 HB ILE A 49 1.990 2.307 1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.717 -0.281 0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.816 1.083 0.216 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.674 0.277 2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.284 1.503 1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.350 0.091 0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.396 -0.455 2.028 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.887 1.119 2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.770 -0.266 2.727 1.00 0.00 H new ATOM 742 N TYR A 50 0.196 4.049 0.437 1.00 0.00 N ATOM 743 CA TYR A 50 -1.039 4.824 0.500 1.00 0.00 C ATOM 744 C TYR A 50 -1.332 5.470 -0.855 1.00 0.00 C ATOM 745 O TYR A 50 -2.486 5.574 -1.270 1.00 0.00 O ATOM 746 CB TYR A 50 -0.976 5.878 1.623 1.00 0.00 C ATOM 747 CG TYR A 50 -0.452 7.241 1.208 1.00 0.00 C ATOM 748 CD1 TYR A 50 0.908 7.479 1.075 1.00 0.00 C ATOM 749 CD2 TYR A 50 -1.329 8.291 0.964 1.00 0.00 C ATOM 750 CE1 TYR A 50 1.382 8.722 0.702 1.00 0.00 C ATOM 751 CE2 TYR A 50 -0.864 9.537 0.591 1.00 0.00 C ATOM 752 CZ TYR A 50 0.492 9.747 0.461 1.00 0.00 C ATOM 753 OH TYR A 50 0.960 10.987 0.090 1.00 0.00 O ATOM 0 H TYR A 50 0.877 4.271 1.163 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.859 4.146 0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.976 6.003 2.037 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.345 5.493 2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 50 1.608 6.679 1.266 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.392 8.130 1.068 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.444 8.890 0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.559 10.342 0.402 1.00 0.00 H new ATOM 0 HH TYR A 50 1.321 11.449 0.875 1.00 0.00 H new ATOM 763 N ASP A 51 -0.274 5.891 -1.541 1.00 0.00 N ATOM 764 CA ASP A 51 -0.412 6.502 -2.856 1.00 0.00 C ATOM 765 C ASP A 51 -1.181 5.579 -3.792 1.00 0.00 C ATOM 766 O ASP A 51 -1.929 6.037 -4.655 1.00 0.00 O ATOM 767 CB ASP A 51 0.965 6.817 -3.445 1.00 0.00 C ATOM 768 CG ASP A 51 1.375 8.258 -3.218 1.00 0.00 C ATOM 769 OD1 ASP A 51 1.012 9.117 -4.050 1.00 0.00 O ATOM 770 OD2 ASP A 51 2.060 8.529 -2.209 1.00 0.00 O ATOM 0 H ASP A 51 0.687 5.820 -1.207 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.968 7.433 -2.746 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.708 6.156 -2.998 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.956 6.609 -4.515 1.00 0.00 H new ATOM 775 N PHE A 52 -1.000 4.275 -3.606 1.00 0.00 N ATOM 776 CA PHE A 52 -1.694 3.287 -4.420 1.00 0.00 C ATOM 777 C PHE A 52 -3.196 3.365 -4.177 1.00 0.00 C ATOM 778 O PHE A 52 -3.991 3.302 -5.113 1.00 0.00 O ATOM 779 CB PHE A 52 -1.182 1.878 -4.107 1.00 0.00 C ATOM 780 CG PHE A 52 -1.967 0.788 -4.781 1.00 0.00 C ATOM 781 CD1 PHE A 52 -1.704 0.438 -6.095 1.00 0.00 C ATOM 782 CD2 PHE A 52 -2.967 0.115 -4.099 1.00 0.00 C ATOM 783 CE1 PHE A 52 -2.426 -0.561 -6.718 1.00 0.00 C ATOM 784 CE2 PHE A 52 -3.692 -0.886 -4.716 1.00 0.00 C ATOM 785 CZ PHE A 52 -3.421 -1.225 -6.027 1.00 0.00 C ATOM 0 H PHE A 52 -0.379 3.880 -2.900 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.495 3.503 -5.470 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.138 1.804 -4.412 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.211 1.721 -3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.925 0.952 -6.639 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.182 0.376 -3.073 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.213 -0.823 -7.744 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.470 -1.403 -4.174 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.986 -2.008 -6.511 1.00 0.00 H new ATOM 795 N ILE A 53 -3.577 3.521 -2.913 1.00 0.00 N ATOM 796 CA ILE A 53 -4.984 3.643 -2.555 1.00 0.00 C ATOM 797 C ILE A 53 -5.629 4.790 -3.325 1.00 0.00 C ATOM 798 O ILE A 53 -6.821 4.756 -3.633 1.00 0.00 O ATOM 799 CB ILE A 53 -5.161 3.881 -1.043 1.00 0.00 C ATOM 800 CG1 ILE A 53 -4.537 2.731 -0.250 1.00 0.00 C ATOM 801 CG2 ILE A 53 -6.633 4.035 -0.691 1.00 0.00 C ATOM 802 CD1 ILE A 53 -4.752 2.838 1.244 1.00 0.00 C ATOM 0 H ILE A 53 -2.933 3.566 -2.123 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.472 2.704 -2.818 1.00 0.00 H new ATOM 0 HB ILE A 53 -4.650 4.806 -0.777 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -4.956 1.788 -0.602 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -3.467 2.700 -0.453 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.735 4.202 0.381 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -7.050 4.885 -1.232 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.171 3.129 -0.970 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -4.283 1.989 1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -4.308 3.764 1.610 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.821 2.838 1.459 1.00 0.00 H new ATOM 814 N GLU A 54 -4.825 5.797 -3.649 1.00 0.00 N ATOM 815 CA GLU A 54 -5.305 6.953 -4.395 1.00 0.00 C ATOM 816 C GLU A 54 -5.625 6.571 -5.836 1.00 0.00 C ATOM 817 O GLU A 54 -6.580 7.078 -6.426 1.00 0.00 O ATOM 818 CB GLU A 54 -4.262 8.070 -4.369 1.00 0.00 C ATOM 819 CG GLU A 54 -4.710 9.340 -5.074 1.00 0.00 C ATOM 820 CD GLU A 54 -3.616 10.387 -5.140 1.00 0.00 C ATOM 821 OE1 GLU A 54 -2.622 10.163 -5.862 1.00 0.00 O ATOM 822 OE2 GLU A 54 -3.752 11.432 -4.468 1.00 0.00 O ATOM 0 H GLU A 54 -3.835 5.835 -3.406 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.219 7.310 -3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.021 8.306 -3.333 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.345 7.710 -4.836 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.034 9.095 -6.085 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.574 9.755 -4.554 1.00 0.00 H new ATOM 829 N ASP A 55 -4.823 5.671 -6.398 1.00 0.00 N ATOM 830 CA ASP A 55 -5.030 5.216 -7.768 1.00 0.00 C ATOM 831 C ASP A 55 -6.275 4.335 -7.860 1.00 0.00 C ATOM 832 O ASP A 55 -6.908 4.243 -8.912 1.00 0.00 O ATOM 833 CB ASP A 55 -3.790 4.463 -8.276 1.00 0.00 C ATOM 834 CG ASP A 55 -3.696 3.038 -7.757 1.00 0.00 C ATOM 835 OD1 ASP A 55 -4.624 2.245 -8.023 1.00 0.00 O ATOM 836 OD2 ASP A 55 -2.688 2.712 -7.097 1.00 0.00 O ATOM 0 H ASP A 55 -4.026 5.244 -5.927 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.185 6.089 -8.403 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.806 4.445 -9.366 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.895 5.010 -7.979 1.00 0.00 H new ATOM 841 N GLN A 56 -6.618 3.694 -6.747 1.00 0.00 N ATOM 842 CA GLN A 56 -7.787 2.824 -6.691 1.00 0.00 C ATOM 843 C GLN A 56 -9.057 3.613 -6.374 1.00 0.00 C ATOM 844 O GLN A 56 -10.104 3.027 -6.101 1.00 0.00 O ATOM 845 CB GLN A 56 -7.583 1.741 -5.631 1.00 0.00 C ATOM 846 CG GLN A 56 -6.495 0.740 -5.983 1.00 0.00 C ATOM 847 CD GLN A 56 -6.609 0.228 -7.406 1.00 0.00 C ATOM 848 OE1 GLN A 56 -5.604 0.023 -8.086 1.00 0.00 O ATOM 849 NE2 GLN A 56 -7.839 0.018 -7.863 1.00 0.00 N ATOM 0 H GLN A 56 -6.101 3.761 -5.870 1.00 0.00 H new ATOM 0 HA GLN A 56 -7.905 2.364 -7.672 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -7.334 2.216 -4.682 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -8.522 1.207 -5.484 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -5.520 1.207 -5.846 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -6.545 -0.102 -5.293 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -8.644 0.202 -7.264 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -7.978 -0.327 -8.813 1.00 0.00 H new ATOM 858 N GLY A 57 -8.962 4.941 -6.399 1.00 0.00 N ATOM 859 CA GLY A 57 -10.117 5.766 -6.102 1.00 0.00 C ATOM 860 C GLY A 57 -10.119 6.273 -4.672 1.00 0.00 C ATOM 861 O GLY A 57 -11.156 6.690 -4.156 1.00 0.00 O ATOM 0 H GLY A 57 -8.110 5.456 -6.619 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -10.138 6.615 -6.785 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -11.025 5.191 -6.281 1.00 0.00 H new ATOM 865 N GLY A 58 -8.957 6.229 -4.026 1.00 0.00 N ATOM 866 CA GLY A 58 -8.850 6.698 -2.657 1.00 0.00 C ATOM 867 C GLY A 58 -9.258 5.648 -1.642 1.00 0.00 C ATOM 868 O GLY A 58 -9.806 4.606 -2.000 1.00 0.00 O ATOM 0 H GLY A 58 -8.088 5.877 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.822 7.005 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.476 7.581 -2.531 1.00 0.00 H new ATOM 872 N LEU A 59 -8.991 5.930 -0.371 1.00 0.00 N ATOM 873 CA LEU A 59 -9.331 5.013 0.712 1.00 0.00 C ATOM 874 C LEU A 59 -10.778 4.537 0.593 1.00 0.00 C ATOM 875 O LEU A 59 -11.071 3.359 0.795 1.00 0.00 O ATOM 876 CB LEU A 59 -9.102 5.701 2.066 1.00 0.00 C ATOM 877 CG LEU A 59 -9.821 5.071 3.265 1.00 0.00 C ATOM 878 CD1 LEU A 59 -9.289 3.672 3.534 1.00 0.00 C ATOM 879 CD2 LEU A 59 -9.668 5.951 4.496 1.00 0.00 C ATOM 0 H LEU A 59 -8.538 6.791 -0.064 1.00 0.00 H new ATOM 0 HA LEU A 59 -8.685 4.138 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -8.032 5.709 2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -9.418 6.741 1.982 1.00 0.00 H new ATOM 0 HG LEU A 59 -10.882 4.991 3.029 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -9.812 3.242 4.388 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -9.451 3.046 2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -8.222 3.724 3.750 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -10.184 5.491 5.339 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -8.610 6.062 4.735 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.100 6.932 4.298 1.00 0.00 H new ATOM 891 N GLU A 60 -11.676 5.459 0.266 1.00 0.00 N ATOM 892 CA GLU A 60 -13.092 5.135 0.143 1.00 0.00 C ATOM 893 C GLU A 60 -13.334 4.139 -0.986 1.00 0.00 C ATOM 894 O GLU A 60 -14.211 3.280 -0.890 1.00 0.00 O ATOM 895 CB GLU A 60 -13.905 6.406 -0.103 1.00 0.00 C ATOM 896 CG GLU A 60 -13.996 7.314 1.112 1.00 0.00 C ATOM 897 CD GLU A 60 -14.921 8.494 0.890 1.00 0.00 C ATOM 898 OE1 GLU A 60 -15.316 8.728 -0.272 1.00 0.00 O ATOM 899 OE2 GLU A 60 -15.249 9.184 1.877 1.00 0.00 O ATOM 0 H GLU A 60 -11.449 6.436 0.081 1.00 0.00 H new ATOM 0 HA GLU A 60 -13.413 4.677 1.078 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -13.457 6.960 -0.928 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -14.912 6.129 -0.415 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -14.348 6.737 1.967 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -13.000 7.680 1.363 1.00 0.00 H new ATOM 906 N ALA A 61 -12.556 4.258 -2.056 1.00 0.00 N ATOM 907 CA ALA A 61 -12.697 3.370 -3.204 1.00 0.00 C ATOM 908 C ALA A 61 -12.167 1.973 -2.898 1.00 0.00 C ATOM 909 O ALA A 61 -12.695 0.978 -3.393 1.00 0.00 O ATOM 910 CB ALA A 61 -11.983 3.952 -4.413 1.00 0.00 C ATOM 0 H ALA A 61 -11.822 4.960 -2.152 1.00 0.00 H new ATOM 0 HA ALA A 61 -13.760 3.282 -3.428 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -12.097 3.278 -5.262 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -12.415 4.922 -4.659 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.924 4.074 -4.186 1.00 0.00 H new ATOM 916 N VAL A 62 -11.117 1.903 -2.085 1.00 0.00 N ATOM 917 CA VAL A 62 -10.513 0.622 -1.734 1.00 0.00 C ATOM 918 C VAL A 62 -11.462 -0.223 -0.895 1.00 0.00 C ATOM 919 O VAL A 62 -11.888 -1.294 -1.319 1.00 0.00 O ATOM 920 CB VAL A 62 -9.191 0.810 -0.972 1.00 0.00 C ATOM 921 CG1 VAL A 62 -8.486 -0.526 -0.789 1.00 0.00 C ATOM 922 CG2 VAL A 62 -8.299 1.797 -1.706 1.00 0.00 C ATOM 0 H VAL A 62 -10.669 2.714 -1.659 1.00 0.00 H new ATOM 0 HA VAL A 62 -10.307 0.104 -2.671 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.410 1.214 0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.552 -0.374 -0.248 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -9.127 -1.201 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.273 -0.961 -1.765 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -7.366 1.922 -1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -8.084 1.419 -2.706 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -8.806 2.759 -1.783 1.00 0.00 H new ATOM 932 N ARG A 63 -11.803 0.259 0.295 1.00 0.00 N ATOM 933 CA ARG A 63 -12.726 -0.468 1.162 1.00 0.00 C ATOM 934 C ARG A 63 -13.997 -0.825 0.398 1.00 0.00 C ATOM 935 O ARG A 63 -14.525 -1.930 0.526 1.00 0.00 O ATOM 936 CB ARG A 63 -13.073 0.352 2.408 1.00 0.00 C ATOM 937 CG ARG A 63 -13.119 1.849 2.165 1.00 0.00 C ATOM 938 CD ARG A 63 -14.126 2.532 3.076 1.00 0.00 C ATOM 939 NE ARG A 63 -14.071 2.016 4.441 1.00 0.00 N ATOM 940 CZ ARG A 63 -14.877 2.425 5.415 1.00 0.00 C ATOM 941 NH1 ARG A 63 -15.794 3.352 5.174 1.00 0.00 N ATOM 942 NH2 ARG A 63 -14.767 1.908 6.631 1.00 0.00 N ATOM 0 H ARG A 63 -11.460 1.139 0.679 1.00 0.00 H new ATOM 0 HA ARG A 63 -12.235 -1.386 1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -14.041 0.025 2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -12.338 0.142 3.185 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.130 2.276 2.330 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -13.379 2.042 1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -13.935 3.605 3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -15.130 2.391 2.676 1.00 0.00 H new ATOM 0 HE ARG A 63 -13.376 1.302 4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -15.881 3.752 4.240 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -16.412 3.665 5.923 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -14.063 1.195 6.820 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -15.387 2.223 7.377 1.00 0.00 H new ATOM 956 N GLN A 64 -14.474 0.121 -0.404 1.00 0.00 N ATOM 957 CA GLN A 64 -15.670 -0.083 -1.212 1.00 0.00 C ATOM 958 C GLN A 64 -15.465 -1.199 -2.233 1.00 0.00 C ATOM 959 O GLN A 64 -16.270 -2.126 -2.321 1.00 0.00 O ATOM 960 CB GLN A 64 -16.049 1.213 -1.929 1.00 0.00 C ATOM 961 CG GLN A 64 -16.704 2.241 -1.021 1.00 0.00 C ATOM 962 CD GLN A 64 -16.885 3.585 -1.698 1.00 0.00 C ATOM 963 OE1 GLN A 64 -16.936 3.674 -2.925 1.00 0.00 O ATOM 964 NE2 GLN A 64 -16.984 4.642 -0.899 1.00 0.00 N ATOM 0 H GLN A 64 -14.048 1.041 -0.512 1.00 0.00 H new ATOM 0 HA GLN A 64 -16.479 -0.377 -0.544 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -15.153 1.649 -2.371 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -16.728 0.980 -2.749 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -17.675 1.868 -0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -16.097 2.368 -0.125 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -16.937 4.523 0.113 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -17.108 5.573 -1.298 1.00 0.00 H new ATOM 973 N GLU A 65 -14.397 -1.092 -3.022 1.00 0.00 N ATOM 974 CA GLU A 65 -14.108 -2.087 -4.051 1.00 0.00 C ATOM 975 C GLU A 65 -13.658 -3.406 -3.430 1.00 0.00 C ATOM 976 O GLU A 65 -13.869 -4.477 -4.000 1.00 0.00 O ATOM 977 CB GLU A 65 -13.039 -1.562 -5.017 1.00 0.00 C ATOM 978 CG GLU A 65 -11.627 -1.594 -4.456 1.00 0.00 C ATOM 979 CD GLU A 65 -10.642 -0.822 -5.312 1.00 0.00 C ATOM 980 OE1 GLU A 65 -11.089 -0.117 -6.242 1.00 0.00 O ATOM 981 OE2 GLU A 65 -9.424 -0.922 -5.053 1.00 0.00 O ATOM 0 H GLU A 65 -13.721 -0.330 -2.968 1.00 0.00 H new ATOM 0 HA GLU A 65 -15.027 -2.271 -4.608 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -13.069 -2.154 -5.932 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -13.286 -0.537 -5.293 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -11.631 -1.178 -3.448 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -11.297 -2.629 -4.372 1.00 0.00 H new ATOM 988 N MET A 66 -13.038 -3.321 -2.258 1.00 0.00 N ATOM 989 CA MET A 66 -12.562 -4.506 -1.555 1.00 0.00 C ATOM 990 C MET A 66 -13.729 -5.401 -1.157 1.00 0.00 C ATOM 991 O MET A 66 -13.612 -6.626 -1.150 1.00 0.00 O ATOM 992 CB MET A 66 -11.768 -4.101 -0.312 1.00 0.00 C ATOM 993 CG MET A 66 -10.262 -4.146 -0.511 1.00 0.00 C ATOM 994 SD MET A 66 -9.667 -5.792 -0.941 1.00 0.00 S ATOM 995 CE MET A 66 -8.206 -5.904 0.089 1.00 0.00 C ATOM 0 H MET A 66 -12.853 -2.442 -1.774 1.00 0.00 H new ATOM 0 HA MET A 66 -11.910 -5.063 -2.228 1.00 0.00 H new ATOM 0 HB2 MET A 66 -12.057 -3.092 -0.019 1.00 0.00 H new ATOM 0 HB3 MET A 66 -12.037 -4.762 0.512 1.00 0.00 H new ATOM 0 HG2 MET A 66 -9.982 -3.446 -1.298 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.769 -3.813 0.402 1.00 0.00 H new ATOM 0 HE1 MET A 66 -7.416 -6.422 -0.455 1.00 0.00 H new ATOM 0 HE2 MET A 66 -7.868 -4.901 0.351 1.00 0.00 H new ATOM 0 HE3 MET A 66 -8.443 -6.457 0.998 1.00 0.00 H new ATOM 1200 N VAL A 82 -4.907 -6.134 -5.272 1.00 0.00 N ATOM 1201 CA VAL A 82 -3.754 -6.825 -4.704 1.00 0.00 C ATOM 1202 C VAL A 82 -2.667 -7.040 -5.747 1.00 0.00 C ATOM 1203 O VAL A 82 -1.477 -6.997 -5.435 1.00 0.00 O ATOM 1204 CB VAL A 82 -4.142 -8.188 -4.107 1.00 0.00 C ATOM 1205 CG1 VAL A 82 -3.021 -8.722 -3.232 1.00 0.00 C ATOM 1206 CG2 VAL A 82 -5.440 -8.081 -3.323 1.00 0.00 C ATOM 0 HA VAL A 82 -3.374 -6.183 -3.909 1.00 0.00 H new ATOM 0 HB VAL A 82 -4.301 -8.891 -4.925 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.312 -9.687 -2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -2.118 -8.841 -3.830 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -2.828 -8.021 -2.420 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -5.697 -9.056 -2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -5.317 -7.363 -2.512 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -6.239 -7.747 -3.985 1.00 0.00 H new ATOM 1216 N GLY A 83 -3.080 -7.283 -6.984 1.00 0.00 N ATOM 1217 CA GLY A 83 -2.123 -7.519 -8.044 1.00 0.00 C ATOM 1218 C GLY A 83 -1.342 -6.273 -8.410 1.00 0.00 C ATOM 1219 O GLY A 83 -0.126 -6.328 -8.599 1.00 0.00 O ATOM 0 H GLY A 83 -4.058 -7.321 -7.271 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -1.429 -8.301 -7.735 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -2.647 -7.888 -8.926 1.00 0.00 H new ATOM 1223 N ALA A 84 -2.040 -5.147 -8.520 1.00 0.00 N ATOM 1224 CA ALA A 84 -1.400 -3.882 -8.859 1.00 0.00 C ATOM 1225 C ALA A 84 -0.445 -3.443 -7.754 1.00 0.00 C ATOM 1226 O ALA A 84 0.703 -3.084 -8.017 1.00 0.00 O ATOM 1227 CB ALA A 84 -2.450 -2.813 -9.116 1.00 0.00 C ATOM 0 H ALA A 84 -3.048 -5.085 -8.379 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.818 -4.024 -9.770 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -1.958 -1.873 -9.368 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -3.089 -3.122 -9.944 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -3.057 -2.676 -8.221 1.00 0.00 H new ATOM 1233 N LEU A 85 -0.928 -3.481 -6.517 1.00 0.00 N ATOM 1234 CA LEU A 85 -0.121 -3.095 -5.365 1.00 0.00 C ATOM 1235 C LEU A 85 1.168 -3.908 -5.307 1.00 0.00 C ATOM 1236 O LEU A 85 2.252 -3.358 -5.115 1.00 0.00 O ATOM 1237 CB LEU A 85 -0.918 -3.292 -4.074 1.00 0.00 C ATOM 1238 CG LEU A 85 -0.109 -3.145 -2.784 1.00 0.00 C ATOM 1239 CD1 LEU A 85 0.693 -1.853 -2.801 1.00 0.00 C ATOM 1240 CD2 LEU A 85 -1.026 -3.190 -1.572 1.00 0.00 C ATOM 0 H LEU A 85 -1.877 -3.776 -6.286 1.00 0.00 H new ATOM 0 HA LEU A 85 0.139 -2.042 -5.470 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -1.735 -2.571 -4.056 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.368 -4.284 -4.091 1.00 0.00 H new ATOM 0 HG LEU A 85 0.588 -3.980 -2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.262 -1.766 -1.875 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.378 -1.861 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.014 -1.005 -2.891 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.433 -3.084 -0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -1.748 -2.376 -1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -1.555 -4.143 -1.551 1.00 0.00 H new ATOM 1252 N MET A 86 1.040 -5.220 -5.473 1.00 0.00 N ATOM 1253 CA MET A 86 2.194 -6.110 -5.441 1.00 0.00 C ATOM 1254 C MET A 86 3.264 -5.645 -6.422 1.00 0.00 C ATOM 1255 O MET A 86 4.455 -5.875 -6.214 1.00 0.00 O ATOM 1256 CB MET A 86 1.769 -7.542 -5.772 1.00 0.00 C ATOM 1257 CG MET A 86 1.283 -8.327 -4.565 1.00 0.00 C ATOM 1258 SD MET A 86 1.759 -10.065 -4.629 1.00 0.00 S ATOM 1259 CE MET A 86 0.162 -10.844 -4.852 1.00 0.00 C ATOM 0 H MET A 86 0.149 -5.690 -5.631 1.00 0.00 H new ATOM 0 HA MET A 86 2.613 -6.087 -4.435 1.00 0.00 H new ATOM 0 HB2 MET A 86 0.976 -7.513 -6.519 1.00 0.00 H new ATOM 0 HB3 MET A 86 2.612 -8.067 -6.221 1.00 0.00 H new ATOM 0 HG2 MET A 86 1.686 -7.877 -3.658 1.00 0.00 H new ATOM 0 HG3 MET A 86 0.197 -8.254 -4.502 1.00 0.00 H new ATOM 0 HE1 MET A 86 0.289 -11.925 -4.910 1.00 0.00 H new ATOM 0 HE2 MET A 86 -0.483 -10.599 -4.008 1.00 0.00 H new ATOM 0 HE3 MET A 86 -0.294 -10.482 -5.774 1.00 0.00 H new ATOM 1269 N HIS A 87 2.830 -4.986 -7.491 1.00 0.00 N ATOM 1270 CA HIS A 87 3.749 -4.482 -8.502 1.00 0.00 C ATOM 1271 C HIS A 87 4.394 -3.178 -8.045 1.00 0.00 C ATOM 1272 O HIS A 87 5.592 -2.969 -8.231 1.00 0.00 O ATOM 1273 CB HIS A 87 3.012 -4.266 -9.826 1.00 0.00 C ATOM 1274 CG HIS A 87 3.565 -5.074 -10.959 1.00 0.00 C ATOM 1275 ND1 HIS A 87 3.390 -4.731 -12.284 1.00 0.00 N ATOM 1276 CD2 HIS A 87 4.290 -6.218 -10.961 1.00 0.00 C ATOM 1277 CE1 HIS A 87 3.985 -5.628 -13.051 1.00 0.00 C ATOM 1278 NE2 HIS A 87 4.537 -6.539 -12.273 1.00 0.00 N ATOM 0 H HIS A 87 1.847 -4.789 -7.679 1.00 0.00 H new ATOM 0 HA HIS A 87 4.535 -5.223 -8.649 1.00 0.00 H new ATOM 0 HB2 HIS A 87 1.960 -4.517 -9.692 1.00 0.00 H new ATOM 0 HB3 HIS A 87 3.057 -3.209 -10.089 1.00 0.00 H new ATOM 0 HD2 HIS A 87 4.613 -6.774 -10.093 1.00 0.00 H new ATOM 0 HE1 HIS A 87 4.014 -5.617 -14.131 1.00 0.00 H new ATOM 0 HE2 HIS A 87 5.063 -7.352 -12.594 1.00 0.00 H new ATOM 1287 N VAL A 88 3.594 -2.303 -7.443 1.00 0.00 N ATOM 1288 CA VAL A 88 4.105 -1.035 -6.937 1.00 0.00 C ATOM 1289 C VAL A 88 5.214 -1.279 -5.922 1.00 0.00 C ATOM 1290 O VAL A 88 6.244 -0.605 -5.936 1.00 0.00 O ATOM 1291 CB VAL A 88 2.994 -0.196 -6.280 1.00 0.00 C ATOM 1292 CG1 VAL A 88 3.541 1.147 -5.820 1.00 0.00 C ATOM 1293 CG2 VAL A 88 1.829 -0.006 -7.239 1.00 0.00 C ATOM 0 H VAL A 88 2.595 -2.448 -7.295 1.00 0.00 H new ATOM 0 HA VAL A 88 4.498 -0.481 -7.789 1.00 0.00 H new ATOM 0 HB VAL A 88 2.628 -0.733 -5.404 1.00 0.00 H new ATOM 0 HG11 VAL A 88 2.742 1.727 -5.358 1.00 0.00 H new ATOM 0 HG12 VAL A 88 4.338 0.986 -5.094 1.00 0.00 H new ATOM 0 HG13 VAL A 88 3.935 1.692 -6.677 1.00 0.00 H new ATOM 0 HG21 VAL A 88 1.054 0.589 -6.756 1.00 0.00 H new ATOM 0 HG22 VAL A 88 2.176 0.508 -8.136 1.00 0.00 H new ATOM 0 HG23 VAL A 88 1.421 -0.979 -7.513 1.00 0.00 H new ATOM 1303 N MET A 89 4.999 -2.260 -5.052 1.00 0.00 N ATOM 1304 CA MET A 89 5.989 -2.619 -4.046 1.00 0.00 C ATOM 1305 C MET A 89 7.262 -3.127 -4.714 1.00 0.00 C ATOM 1306 O MET A 89 8.367 -2.910 -4.218 1.00 0.00 O ATOM 1307 CB MET A 89 5.429 -3.684 -3.101 1.00 0.00 C ATOM 1308 CG MET A 89 4.069 -3.330 -2.520 1.00 0.00 C ATOM 1309 SD MET A 89 4.178 -2.141 -1.170 1.00 0.00 S ATOM 1310 CE MET A 89 5.362 -2.954 -0.101 1.00 0.00 C ATOM 0 H MET A 89 4.147 -2.820 -5.024 1.00 0.00 H new ATOM 0 HA MET A 89 6.229 -1.729 -3.465 1.00 0.00 H new ATOM 0 HB2 MET A 89 5.350 -4.629 -3.638 1.00 0.00 H new ATOM 0 HB3 MET A 89 6.134 -3.840 -2.284 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.437 -2.922 -3.308 1.00 0.00 H new ATOM 0 HG3 MET A 89 3.584 -4.238 -2.161 1.00 0.00 H new ATOM 0 HE1 MET A 89 5.097 -2.771 0.940 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.351 -4.026 -0.295 1.00 0.00 H new ATOM 0 HE3 MET A 89 6.359 -2.560 -0.296 1.00 0.00 H new