USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 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 21 CYS SG : rot -139:sc= 0.314 USER MOD Set 1.2: A 26 CYS SG : rot 157:sc= 0.547 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.46 USER MOD Set 1.4: A 58 CYS SG : rot -21:sc= 0.682 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.555 X(o=-0.55,f=-0.86) USER MOD Single : A 20 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.6!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.0116 (180deg=-0.167) USER MOD Single : A 33 CYS SG : rot 180:sc= -0.896 USER MOD Single : A 35 ASN : amide:sc= -0.199 X(o=-0.2,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.784 K(o=-0.78,f=-4.1!) USER MOD Single : A 50 ASN : amide:sc= -0.671 X(o=-0.67,f=-0.69) USER MOD Single : A 51 THR OG1 : rot 140:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 55 TYR OH : rot 180:sc= -0.0625 USER MOD Single : A 56 ASN : amide:sc= -0.516 K(o=-0.52,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.236 4.817 -2.758 1.00 0.00 N ATOM 193 CA VAL A 17 1.153 4.561 -3.700 1.00 0.00 C ATOM 194 C VAL A 17 0.063 3.705 -3.065 1.00 0.00 C ATOM 195 O VAL A 17 0.344 2.662 -2.475 1.00 0.00 O ATOM 196 CB VAL A 17 1.668 3.858 -4.970 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.659 4.745 -5.707 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.299 2.519 -4.618 1.00 0.00 C ATOM 0 HA VAL A 17 0.736 5.530 -3.974 1.00 0.00 H new ATOM 0 HB VAL A 17 0.821 3.673 -5.631 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.012 4.231 -6.601 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.171 5.677 -5.992 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.506 4.963 -5.056 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.658 2.036 -5.527 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.135 2.679 -3.938 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.557 1.882 -4.137 1.00 0.00 H new ATOM 208 N TRP A 18 -1.181 4.153 -3.190 1.00 0.00 N ATOM 209 CA TRP A 18 -2.314 3.427 -2.628 1.00 0.00 C ATOM 210 C TRP A 18 -3.416 3.250 -3.666 1.00 0.00 C ATOM 211 O TRP A 18 -3.679 4.149 -4.466 1.00 0.00 O ATOM 212 CB TRP A 18 -2.862 4.164 -1.404 1.00 0.00 C ATOM 213 CG TRP A 18 -1.853 4.327 -0.308 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.785 5.178 -0.297 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.818 3.619 0.936 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.088 5.041 0.879 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.701 4.092 1.653 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.621 2.633 1.515 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.370 3.610 2.917 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.291 2.156 2.769 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.174 2.645 3.459 1.00 0.00 C ATOM 0 H TRP A 18 -1.431 5.015 -3.675 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.966 2.440 -2.323 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.217 5.148 -1.710 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.724 3.620 -1.017 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.526 5.858 -1.095 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.751 5.562 1.134 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.485 2.250 0.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.491 3.985 3.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.905 1.393 3.225 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.943 2.252 4.438 1.00 0.00 H new ATOM 232 N VAL A 19 -4.059 2.087 -3.649 1.00 0.00 N ATOM 233 CA VAL A 19 -5.135 1.794 -4.589 1.00 0.00 C ATOM 234 C VAL A 19 -6.435 1.484 -3.856 1.00 0.00 C ATOM 235 O VAL A 19 -6.455 0.692 -2.914 1.00 0.00 O ATOM 236 CB VAL A 19 -4.776 0.604 -5.499 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.730 1.014 -6.525 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.288 -0.573 -4.669 1.00 0.00 C ATOM 0 H VAL A 19 -3.854 1.332 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.270 2.684 -5.203 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.674 0.294 -6.034 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.488 0.161 -7.159 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.122 1.824 -7.140 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.829 1.351 -6.012 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.039 -1.405 -5.328 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.402 -0.279 -4.106 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.072 -0.881 -3.977 1.00 0.00 H new ATOM 248 N GLN A 20 -7.520 2.114 -4.296 1.00 0.00 N ATOM 249 CA GLN A 20 -8.826 1.905 -3.681 1.00 0.00 C ATOM 250 C GLN A 20 -9.603 0.814 -4.410 1.00 0.00 C ATOM 251 O GLN A 20 -9.705 0.824 -5.637 1.00 0.00 O ATOM 252 CB GLN A 20 -9.628 3.208 -3.684 1.00 0.00 C ATOM 253 CG GLN A 20 -10.766 3.223 -2.676 1.00 0.00 C ATOM 254 CD GLN A 20 -11.838 4.238 -3.022 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.062 4.547 -4.193 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.508 4.763 -2.003 1.00 0.00 N ATOM 0 H GLN A 20 -7.521 2.772 -5.075 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.668 1.586 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.956 4.040 -3.473 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.035 3.372 -4.682 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.214 2.231 -2.624 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.367 3.445 -1.686 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.290 4.478 -1.048 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.241 5.451 -2.175 1.00 0.00 H new ATOM 265 N CYS A 21 -10.148 -0.127 -3.647 1.00 0.00 N ATOM 266 CA CYS A 21 -10.915 -1.227 -4.219 1.00 0.00 C ATOM 267 C CYS A 21 -11.994 -0.704 -5.163 1.00 0.00 C ATOM 268 O CYS A 21 -12.414 0.449 -5.065 1.00 0.00 O ATOM 269 CB CYS A 21 -11.554 -2.063 -3.109 1.00 0.00 C ATOM 270 SG CYS A 21 -12.130 -3.704 -3.651 1.00 0.00 S ATOM 0 H CYS A 21 -10.073 -0.150 -2.630 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.231 -1.856 -4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.831 -2.191 -2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.398 -1.512 -2.694 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.278 -3.965 -3.099 1.00 0.00 H new ATOM 275 N SER A 22 -12.439 -1.561 -6.077 1.00 0.00 N ATOM 276 CA SER A 22 -13.467 -1.185 -7.041 1.00 0.00 C ATOM 277 C SER A 22 -14.861 -1.358 -6.444 1.00 0.00 C ATOM 278 O SER A 22 -15.805 -0.673 -6.835 1.00 0.00 O ATOM 279 CB SER A 22 -13.336 -2.026 -8.312 1.00 0.00 C ATOM 280 OG SER A 22 -14.564 -2.078 -9.018 1.00 0.00 O ATOM 0 H SER A 22 -12.104 -2.520 -6.170 1.00 0.00 H new ATOM 0 HA SER A 22 -13.327 -0.134 -7.293 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.562 -1.604 -8.953 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.019 -3.036 -8.052 1.00 0.00 H new ATOM 0 HG SER A 22 -14.454 -2.620 -9.827 1.00 0.00 H new ATOM 286 N PHE A 23 -14.980 -2.281 -5.495 1.00 0.00 N ATOM 287 CA PHE A 23 -16.258 -2.546 -4.844 1.00 0.00 C ATOM 288 C PHE A 23 -16.606 -1.437 -3.856 1.00 0.00 C ATOM 289 O PHE A 23 -15.739 -0.868 -3.192 1.00 0.00 O ATOM 290 CB PHE A 23 -16.215 -3.894 -4.121 1.00 0.00 C ATOM 291 CG PHE A 23 -16.020 -5.063 -5.043 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.980 -5.384 -5.990 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.878 -5.843 -4.963 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.803 -6.459 -6.840 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.696 -6.919 -5.811 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.660 -7.228 -6.750 1.00 0.00 C ATOM 0 H PHE A 23 -14.208 -2.857 -5.160 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.030 -2.578 -5.613 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.407 -3.879 -3.390 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.144 -4.030 -3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.877 -4.787 -6.064 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.121 -5.608 -4.229 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.558 -6.697 -7.574 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.800 -7.518 -5.739 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.520 -8.069 -7.413 1.00 0.00 H new ATOM 306 N PRO A 24 -17.906 -1.121 -3.755 1.00 0.00 N ATOM 307 CA PRO A 24 -18.400 -0.079 -2.851 1.00 0.00 C ATOM 308 C PRO A 24 -18.283 -0.480 -1.385 1.00 0.00 C ATOM 309 O PRO A 24 -17.784 0.285 -0.560 1.00 0.00 O ATOM 310 CB PRO A 24 -19.870 0.069 -3.250 1.00 0.00 C ATOM 311 CG PRO A 24 -20.237 -1.248 -3.841 1.00 0.00 C ATOM 312 CD PRO A 24 -18.994 -1.759 -4.516 1.00 0.00 C ATOM 0 HA PRO A 24 -17.826 0.843 -2.939 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.493 0.303 -2.387 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.006 0.877 -3.969 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.576 -1.941 -3.071 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.053 -1.141 -4.555 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.931 -2.846 -4.472 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.965 -1.480 -5.569 1.00 0.00 H new ATOM 320 N ASN A 25 -18.746 -1.684 -1.067 1.00 0.00 N ATOM 321 CA ASN A 25 -18.693 -2.186 0.302 1.00 0.00 C ATOM 322 C ASN A 25 -17.262 -2.172 0.831 1.00 0.00 C ATOM 323 O ASN A 25 -17.037 -2.111 2.040 1.00 0.00 O ATOM 324 CB ASN A 25 -19.259 -3.606 0.368 1.00 0.00 C ATOM 325 CG ASN A 25 -20.585 -3.734 -0.357 1.00 0.00 C ATOM 326 OD1 ASN A 25 -20.796 -4.671 -1.127 1.00 0.00 O ATOM 327 ND2 ASN A 25 -21.486 -2.790 -0.113 1.00 0.00 N ATOM 0 H ASN A 25 -19.162 -2.330 -1.738 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.299 -1.531 0.927 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -18.541 -4.301 -0.068 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -19.389 -3.894 1.411 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -22.397 -2.823 -0.572 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -21.268 -2.031 0.533 1.00 0.00 H new ATOM 334 N CYS A 26 -16.299 -2.228 -0.082 1.00 0.00 N ATOM 335 CA CYS A 26 -14.889 -2.222 0.292 1.00 0.00 C ATOM 336 C CYS A 26 -14.370 -0.794 0.430 1.00 0.00 C ATOM 337 O CYS A 26 -14.183 -0.294 1.539 1.00 0.00 O ATOM 338 CB CYS A 26 -14.061 -2.979 -0.748 1.00 0.00 C ATOM 339 SG CYS A 26 -13.439 -4.591 -0.172 1.00 0.00 S ATOM 0 H CYS A 26 -16.469 -2.278 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.792 -2.720 1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.670 -3.134 -1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.214 -2.359 -1.044 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.189 -5.351 -1.197 1.00 0.00 H new ATOM 344 N GLY A 27 -14.139 -0.141 -0.705 1.00 0.00 N ATOM 345 CA GLY A 27 -13.644 1.223 -0.689 1.00 0.00 C ATOM 346 C GLY A 27 -12.422 1.386 0.193 1.00 0.00 C ATOM 347 O GLY A 27 -12.183 2.461 0.743 1.00 0.00 O ATOM 0 H GLY A 27 -14.286 -0.533 -1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.398 1.529 -1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.433 1.888 -0.338 1.00 0.00 H new ATOM 351 N LYS A 28 -11.647 0.316 0.330 1.00 0.00 N ATOM 352 CA LYS A 28 -10.442 0.344 1.151 1.00 0.00 C ATOM 353 C LYS A 28 -9.213 0.654 0.304 1.00 0.00 C ATOM 354 O LYS A 28 -9.127 0.248 -0.855 1.00 0.00 O ATOM 355 CB LYS A 28 -10.257 -0.997 1.866 1.00 0.00 C ATOM 356 CG LYS A 28 -11.387 -1.339 2.821 1.00 0.00 C ATOM 357 CD LYS A 28 -11.132 -2.653 3.539 1.00 0.00 C ATOM 358 CE LYS A 28 -12.205 -2.937 4.580 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.567 -2.970 3.978 1.00 0.00 N ATOM 0 H LYS A 28 -11.832 -0.582 -0.117 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.557 1.133 1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.171 -1.788 1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.318 -0.977 2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.500 -0.539 3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.325 -1.401 2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.103 -3.466 2.813 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.155 -2.622 4.021 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.998 -3.892 5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.169 -2.173 5.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.244 -3.346 4.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.850 -2.007 3.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.560 -3.580 3.136 1.00 0.00 H new ATOM 373 N TRP A 29 -8.263 1.375 0.890 1.00 0.00 N ATOM 374 CA TRP A 29 -7.037 1.738 0.188 1.00 0.00 C ATOM 375 C TRP A 29 -5.921 0.744 0.491 1.00 0.00 C ATOM 376 O TRP A 29 -5.271 0.827 1.533 1.00 0.00 O ATOM 377 CB TRP A 29 -6.600 3.150 0.581 1.00 0.00 C ATOM 378 CG TRP A 29 -7.421 4.227 -0.061 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.468 4.902 0.497 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.264 4.750 -1.385 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.972 5.814 -0.399 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.249 5.741 -1.561 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.385 4.480 -2.437 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.379 6.459 -2.747 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.515 5.193 -3.613 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.506 6.173 -3.761 1.00 0.00 C ATOM 0 H TRP A 29 -8.318 1.719 1.849 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.239 1.712 -0.883 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.662 3.253 1.664 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.554 3.288 0.307 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.845 4.743 1.496 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.756 6.443 -0.227 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.618 3.727 -2.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.142 7.215 -2.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.841 4.992 -4.433 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.582 6.713 -4.693 1.00 0.00 H new ATOM 397 N ARG A 30 -5.705 -0.194 -0.425 1.00 0.00 N ATOM 398 CA ARG A 30 -4.668 -1.204 -0.254 1.00 0.00 C ATOM 399 C ARG A 30 -3.293 -0.634 -0.588 1.00 0.00 C ATOM 400 O ARG A 30 -3.182 0.389 -1.264 1.00 0.00 O ATOM 401 CB ARG A 30 -4.958 -2.417 -1.140 1.00 0.00 C ATOM 402 CG ARG A 30 -6.328 -3.031 -0.904 1.00 0.00 C ATOM 403 CD ARG A 30 -6.346 -3.887 0.353 1.00 0.00 C ATOM 404 NE ARG A 30 -6.829 -3.144 1.514 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.315 -3.722 2.607 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.382 -5.044 2.687 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.734 -2.978 3.622 1.00 0.00 N ATOM 0 H ARG A 30 -6.234 -0.276 -1.293 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.668 -1.516 0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.878 -2.120 -2.186 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.195 -3.175 -0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.073 -2.240 -0.817 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.608 -3.639 -1.764 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.981 -4.758 0.190 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.341 -4.259 0.553 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.791 -2.125 1.484 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.060 -5.619 1.908 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.755 -5.486 3.527 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.683 -1.961 3.564 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.107 -3.423 4.461 1.00 0.00 H new ATOM 421 N ARG A 31 -2.249 -1.301 -0.108 1.00 0.00 N ATOM 422 CA ARG A 31 -0.881 -0.860 -0.354 1.00 0.00 C ATOM 423 C ARG A 31 -0.233 -1.690 -1.458 1.00 0.00 C ATOM 424 O ARG A 31 -0.280 -2.920 -1.434 1.00 0.00 O ATOM 425 CB ARG A 31 -0.052 -0.960 0.927 1.00 0.00 C ATOM 426 CG ARG A 31 1.335 -0.352 0.804 1.00 0.00 C ATOM 427 CD ARG A 31 1.858 0.121 2.151 1.00 0.00 C ATOM 428 NE ARG A 31 3.144 -0.487 2.484 1.00 0.00 N ATOM 429 CZ ARG A 31 3.281 -1.749 2.874 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.217 -2.533 2.980 1.00 0.00 N ATOM 431 NH2 ARG A 31 4.484 -2.230 3.159 1.00 0.00 N ATOM 0 H ARG A 31 -2.324 -2.149 0.454 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.914 0.181 -0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.587 -0.462 1.736 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.044 -2.009 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.020 -1.089 0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.305 0.487 0.109 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.963 1.206 2.138 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.131 -0.120 2.927 1.00 0.00 H new ATOM 0 HE ARG A 31 3.983 0.089 2.413 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.290 -2.167 2.762 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.325 -3.502 3.280 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.305 -1.630 3.079 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.588 -3.200 3.458 1.00 0.00 H new ATOM 445 N LEU A 32 0.373 -1.009 -2.425 1.00 0.00 N ATOM 446 CA LEU A 32 1.032 -1.682 -3.538 1.00 0.00 C ATOM 447 C LEU A 32 2.547 -1.532 -3.447 1.00 0.00 C ATOM 448 O LEU A 32 3.051 -0.558 -2.886 1.00 0.00 O ATOM 449 CB LEU A 32 0.532 -1.118 -4.869 1.00 0.00 C ATOM 450 CG LEU A 32 -0.760 -1.730 -5.415 1.00 0.00 C ATOM 451 CD1 LEU A 32 -1.176 -1.037 -6.703 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.587 -3.224 -5.643 1.00 0.00 C ATOM 0 H LEU A 32 0.421 0.009 -2.460 1.00 0.00 H new ATOM 0 HA LEU A 32 0.787 -2.743 -3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.381 -0.045 -4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.316 -1.250 -5.614 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.549 -1.584 -4.677 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.097 -1.485 -7.077 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.341 0.023 -6.509 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.389 -1.151 -7.448 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.515 -3.643 -6.031 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.215 -3.392 -6.362 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.337 -3.709 -4.700 1.00 0.00 H new ATOM 464 N CYS A 33 3.267 -2.500 -4.003 1.00 0.00 N ATOM 465 CA CYS A 33 4.725 -2.474 -3.985 1.00 0.00 C ATOM 466 C CYS A 33 5.256 -1.231 -4.691 1.00 0.00 C ATOM 467 O CYS A 33 4.486 -0.384 -5.141 1.00 0.00 O ATOM 468 CB CYS A 33 5.286 -3.732 -4.651 1.00 0.00 C ATOM 469 SG CYS A 33 4.681 -4.009 -6.332 1.00 0.00 S ATOM 0 H CYS A 33 2.865 -3.312 -4.472 1.00 0.00 H new ATOM 0 HA CYS A 33 5.050 -2.446 -2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 33 6.374 -3.664 -4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.034 -4.598 -4.038 1.00 0.00 H new ATOM 0 HG CYS A 33 5.213 -5.094 -6.811 1.00 0.00 H new ATOM 475 N GLY A 34 6.579 -1.127 -4.782 1.00 0.00 N ATOM 476 CA GLY A 34 7.190 0.018 -5.432 1.00 0.00 C ATOM 477 C GLY A 34 7.502 -0.243 -6.892 1.00 0.00 C ATOM 478 O GLY A 34 8.348 0.427 -7.482 1.00 0.00 O ATOM 0 H GLY A 34 7.238 -1.815 -4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.522 0.876 -5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.109 0.281 -4.909 1.00 0.00 H new ATOM 482 N ASN A 35 6.817 -1.222 -7.476 1.00 0.00 N ATOM 483 CA ASN A 35 7.028 -1.572 -8.876 1.00 0.00 C ATOM 484 C ASN A 35 5.716 -1.514 -9.654 1.00 0.00 C ATOM 485 O ASN A 35 5.561 -2.180 -10.678 1.00 0.00 O ATOM 486 CB ASN A 35 7.639 -2.970 -8.988 1.00 0.00 C ATOM 487 CG ASN A 35 9.020 -3.048 -8.367 1.00 0.00 C ATOM 488 OD1 ASN A 35 10.029 -3.070 -9.073 1.00 0.00 O ATOM 489 ND2 ASN A 35 9.072 -3.091 -7.041 1.00 0.00 N ATOM 0 H ASN A 35 6.112 -1.786 -7.002 1.00 0.00 H new ATOM 0 HA ASN A 35 7.718 -0.846 -9.306 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.983 -3.691 -8.500 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.699 -3.254 -10.039 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.974 -3.145 -6.567 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.210 -3.070 -6.496 1.00 0.00 H new ATOM 496 N ILE A 36 4.777 -0.713 -9.161 1.00 0.00 N ATOM 497 CA ILE A 36 3.481 -0.567 -9.811 1.00 0.00 C ATOM 498 C ILE A 36 3.012 0.883 -9.783 1.00 0.00 C ATOM 499 O ILE A 36 3.235 1.600 -8.806 1.00 0.00 O ATOM 500 CB ILE A 36 2.413 -1.453 -9.142 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.839 -2.923 -9.185 1.00 0.00 C ATOM 502 CG2 ILE A 36 1.066 -1.266 -9.825 1.00 0.00 C ATOM 503 CD1 ILE A 36 1.957 -3.831 -8.358 1.00 0.00 C ATOM 0 H ILE A 36 4.890 -0.156 -8.314 1.00 0.00 H new ATOM 0 HA ILE A 36 3.609 -0.885 -10.846 1.00 0.00 H new ATOM 0 HB ILE A 36 2.314 -1.153 -8.099 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.831 -3.265 -10.220 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.866 -3.006 -8.830 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.322 -1.899 -9.341 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.761 -0.222 -9.748 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.149 -1.543 -10.876 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.317 -4.857 -8.435 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.984 -3.514 -7.315 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.933 -3.778 -8.727 1.00 0.00 H new ATOM 515 N ASP A 37 2.360 1.310 -10.859 1.00 0.00 N ATOM 516 CA ASP A 37 1.856 2.675 -10.957 1.00 0.00 C ATOM 517 C ASP A 37 0.339 2.684 -11.117 1.00 0.00 C ATOM 518 O ASP A 37 -0.257 1.758 -11.668 1.00 0.00 O ATOM 519 CB ASP A 37 2.510 3.399 -12.135 1.00 0.00 C ATOM 520 CG ASP A 37 3.409 4.535 -11.689 1.00 0.00 C ATOM 521 OD1 ASP A 37 3.090 5.179 -10.667 1.00 0.00 O ATOM 522 OD2 ASP A 37 4.433 4.780 -12.360 1.00 0.00 O ATOM 0 H ASP A 37 2.168 0.730 -11.676 1.00 0.00 H new ATOM 0 HA ASP A 37 2.109 3.197 -10.034 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.093 2.686 -12.718 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.734 3.790 -12.793 1.00 0.00 H new ATOM 527 N PRO A 38 -0.302 3.754 -10.623 1.00 0.00 N ATOM 528 CA PRO A 38 -1.757 3.909 -10.699 1.00 0.00 C ATOM 529 C PRO A 38 -2.241 4.154 -12.124 1.00 0.00 C ATOM 530 O PRO A 38 -3.370 3.811 -12.474 1.00 0.00 O ATOM 531 CB PRO A 38 -2.030 5.134 -9.823 1.00 0.00 C ATOM 532 CG PRO A 38 -0.758 5.911 -9.853 1.00 0.00 C ATOM 533 CD PRO A 38 0.345 4.894 -9.954 1.00 0.00 C ATOM 0 HA PRO A 38 -2.280 3.010 -10.373 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.862 5.721 -10.211 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.293 4.843 -8.806 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.738 6.594 -10.702 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.649 6.517 -8.953 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.189 5.272 -10.531 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.729 4.618 -8.972 1.00 0.00 H new ATOM 541 N SER A 39 -1.379 4.749 -12.942 1.00 0.00 N ATOM 542 CA SER A 39 -1.720 5.044 -14.329 1.00 0.00 C ATOM 543 C SER A 39 -1.719 3.771 -15.171 1.00 0.00 C ATOM 544 O SER A 39 -2.401 3.688 -16.192 1.00 0.00 O ATOM 545 CB SER A 39 -0.735 6.057 -14.915 1.00 0.00 C ATOM 546 OG SER A 39 -0.837 6.110 -16.327 1.00 0.00 O ATOM 0 H SER A 39 -0.439 5.036 -12.668 1.00 0.00 H new ATOM 0 HA SER A 39 -2.723 5.471 -14.348 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.931 7.044 -14.496 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.282 5.786 -14.631 1.00 0.00 H new ATOM 0 HG SER A 39 -0.198 6.766 -16.677 1.00 0.00 H new ATOM 552 N VAL A 40 -0.947 2.781 -14.734 1.00 0.00 N ATOM 553 CA VAL A 40 -0.857 1.512 -15.445 1.00 0.00 C ATOM 554 C VAL A 40 -1.699 0.439 -14.764 1.00 0.00 C ATOM 555 O VAL A 40 -1.408 -0.754 -14.868 1.00 0.00 O ATOM 556 CB VAL A 40 0.601 1.023 -15.537 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.451 2.020 -16.309 1.00 0.00 C ATOM 558 CG2 VAL A 40 1.172 0.786 -14.147 1.00 0.00 C ATOM 0 H VAL A 40 -0.375 2.834 -13.891 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.239 1.685 -16.451 1.00 0.00 H new ATOM 0 HB VAL A 40 0.615 0.076 -16.077 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.478 1.658 -16.364 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.052 2.134 -17.317 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.433 2.984 -15.800 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.203 0.441 -14.231 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.146 1.716 -13.579 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.577 0.031 -13.633 1.00 0.00 H new ATOM 568 N LEU A 41 -2.745 0.870 -14.067 1.00 0.00 N ATOM 569 CA LEU A 41 -3.631 -0.054 -13.368 1.00 0.00 C ATOM 570 C LEU A 41 -5.022 -0.053 -13.994 1.00 0.00 C ATOM 571 O LEU A 41 -5.454 0.925 -14.605 1.00 0.00 O ATOM 572 CB LEU A 41 -3.726 0.320 -11.888 1.00 0.00 C ATOM 573 CG LEU A 41 -2.609 -0.212 -10.989 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.579 0.546 -9.670 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.786 -1.704 -10.744 1.00 0.00 C ATOM 0 H LEU A 41 -3.000 1.853 -13.971 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.213 -1.057 -13.457 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.742 1.407 -11.809 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.679 -0.042 -11.503 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.656 -0.058 -11.496 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.778 0.154 -9.043 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.404 1.604 -9.863 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.533 0.423 -9.158 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.982 -2.065 -10.102 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.746 -1.882 -10.258 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.757 -2.235 -11.696 1.00 0.00 H new ATOM 587 N PRO A 42 -5.742 -1.174 -13.839 1.00 0.00 N ATOM 588 CA PRO A 42 -7.096 -1.326 -14.379 1.00 0.00 C ATOM 589 C PRO A 42 -8.113 -0.454 -13.650 1.00 0.00 C ATOM 590 O PRO A 42 -7.792 0.186 -12.649 1.00 0.00 O ATOM 591 CB PRO A 42 -7.404 -2.808 -14.154 1.00 0.00 C ATOM 592 CG PRO A 42 -6.543 -3.203 -13.004 1.00 0.00 C ATOM 593 CD PRO A 42 -5.291 -2.378 -13.122 1.00 0.00 C ATOM 0 HA PRO A 42 -7.155 -1.018 -15.423 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.459 -2.964 -13.930 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.176 -3.399 -15.041 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.047 -3.014 -12.056 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.313 -4.268 -13.036 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.878 -2.132 -12.144 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.512 -2.906 -13.673 1.00 0.00 H new ATOM 601 N ASP A 43 -9.341 -0.434 -14.158 1.00 0.00 N ATOM 602 CA ASP A 43 -10.405 0.358 -13.554 1.00 0.00 C ATOM 603 C ASP A 43 -11.214 -0.480 -12.568 1.00 0.00 C ATOM 604 O ASP A 43 -11.795 0.048 -11.621 1.00 0.00 O ATOM 605 CB ASP A 43 -11.326 0.924 -14.636 1.00 0.00 C ATOM 606 CG ASP A 43 -12.653 1.397 -14.078 1.00 0.00 C ATOM 607 OD1 ASP A 43 -12.651 2.348 -13.268 1.00 0.00 O ATOM 608 OD2 ASP A 43 -13.695 0.817 -14.450 1.00 0.00 O ATOM 0 H ASP A 43 -9.623 -0.957 -14.987 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.945 1.183 -13.010 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -10.828 1.756 -15.134 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.505 0.160 -15.393 1.00 0.00 H new ATOM 613 N ASN A 44 -11.247 -1.788 -12.799 1.00 0.00 N ATOM 614 CA ASN A 44 -11.986 -2.699 -11.933 1.00 0.00 C ATOM 615 C ASN A 44 -11.047 -3.406 -10.960 1.00 0.00 C ATOM 616 O ASN A 44 -11.235 -4.580 -10.642 1.00 0.00 O ATOM 617 CB ASN A 44 -12.742 -3.732 -12.770 1.00 0.00 C ATOM 618 CG ASN A 44 -11.829 -4.493 -13.713 1.00 0.00 C ATOM 619 OD1 ASN A 44 -10.668 -4.750 -13.397 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.353 -4.856 -14.878 1.00 0.00 N ATOM 0 H ASN A 44 -10.770 -2.241 -13.579 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.703 -2.112 -11.358 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.243 -4.437 -12.106 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.519 -3.230 -13.347 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.787 -5.370 -15.554 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.321 -4.621 -15.097 1.00 0.00 H new ATOM 627 N TRP A 45 -10.037 -2.682 -10.490 1.00 0.00 N ATOM 628 CA TRP A 45 -9.068 -3.240 -9.553 1.00 0.00 C ATOM 629 C TRP A 45 -9.712 -3.500 -8.195 1.00 0.00 C ATOM 630 O TRP A 45 -10.584 -2.749 -7.758 1.00 0.00 O ATOM 631 CB TRP A 45 -7.878 -2.292 -9.393 1.00 0.00 C ATOM 632 CG TRP A 45 -6.758 -2.876 -8.586 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.617 -3.454 -9.065 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.674 -2.939 -7.158 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.829 -3.873 -8.021 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.454 -3.568 -6.841 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.509 -2.525 -6.117 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.052 -3.792 -5.527 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.109 -2.748 -4.813 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.889 -3.376 -4.527 1.00 0.00 C ATOM 0 H TRP A 45 -9.868 -1.708 -10.742 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.716 -4.190 -9.956 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.503 -2.022 -10.380 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.217 -1.372 -8.918 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.371 -3.565 -10.111 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.925 -4.336 -8.110 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.450 -2.039 -6.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.113 -4.277 -5.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.747 -2.433 -4.001 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.604 -3.535 -3.498 1.00 0.00 H new ATOM 651 N SER A 46 -9.278 -4.567 -7.534 1.00 0.00 N ATOM 652 CA SER A 46 -9.815 -4.928 -6.227 1.00 0.00 C ATOM 653 C SER A 46 -8.704 -5.404 -5.295 1.00 0.00 C ATOM 654 O SER A 46 -7.546 -5.518 -5.698 1.00 0.00 O ATOM 655 CB SER A 46 -10.877 -6.019 -6.372 1.00 0.00 C ATOM 656 OG SER A 46 -10.480 -6.995 -7.319 1.00 0.00 O ATOM 0 H SER A 46 -8.556 -5.198 -7.882 1.00 0.00 H new ATOM 0 HA SER A 46 -10.274 -4.040 -5.793 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.049 -6.494 -5.406 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.822 -5.572 -6.680 1.00 0.00 H new ATOM 0 HG SER A 46 -11.175 -7.682 -7.392 1.00 0.00 H new ATOM 662 N CYS A 47 -9.066 -5.682 -4.047 1.00 0.00 N ATOM 663 CA CYS A 47 -8.103 -6.146 -3.056 1.00 0.00 C ATOM 664 C CYS A 47 -7.420 -7.429 -3.521 1.00 0.00 C ATOM 665 O CYS A 47 -6.260 -7.681 -3.192 1.00 0.00 O ATOM 666 CB CYS A 47 -8.795 -6.381 -1.713 1.00 0.00 C ATOM 667 SG CYS A 47 -9.762 -4.958 -1.114 1.00 0.00 S ATOM 0 H CYS A 47 -10.020 -5.594 -3.698 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.343 -5.374 -2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.456 -7.243 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.041 -6.634 -0.967 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.574 -4.561 -2.048 1.00 0.00 H new ATOM 672 N ASP A 48 -8.146 -8.235 -4.287 1.00 0.00 N ATOM 673 CA ASP A 48 -7.611 -9.491 -4.799 1.00 0.00 C ATOM 674 C ASP A 48 -6.442 -9.238 -5.746 1.00 0.00 C ATOM 675 O ASP A 48 -5.654 -10.140 -6.029 1.00 0.00 O ATOM 676 CB ASP A 48 -8.705 -10.281 -5.518 1.00 0.00 C ATOM 677 CG ASP A 48 -8.193 -11.587 -6.094 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.913 -12.514 -5.305 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.072 -11.682 -7.333 1.00 0.00 O ATOM 0 H ASP A 48 -9.107 -8.041 -4.567 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.249 -10.075 -3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.517 -10.488 -4.821 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.121 -9.672 -6.320 1.00 0.00 H new ATOM 684 N GLN A 49 -6.338 -8.006 -6.233 1.00 0.00 N ATOM 685 CA GLN A 49 -5.266 -7.635 -7.150 1.00 0.00 C ATOM 686 C GLN A 49 -4.154 -6.895 -6.416 1.00 0.00 C ATOM 687 O GLN A 49 -3.471 -6.050 -6.994 1.00 0.00 O ATOM 688 CB GLN A 49 -5.814 -6.765 -8.283 1.00 0.00 C ATOM 689 CG GLN A 49 -6.686 -7.526 -9.268 1.00 0.00 C ATOM 690 CD GLN A 49 -7.354 -6.617 -10.280 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.684 -5.900 -11.024 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.681 -6.642 -10.314 1.00 0.00 N ATOM 0 H GLN A 49 -6.982 -7.248 -6.008 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.850 -8.550 -7.573 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.393 -5.947 -7.854 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.979 -6.316 -8.821 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.077 -8.262 -9.793 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.450 -8.077 -8.720 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.196 -7.252 -9.679 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.185 -6.052 -10.975 1.00 0.00 H new ATOM 701 N ASN A 50 -3.977 -7.217 -5.139 1.00 0.00 N ATOM 702 CA ASN A 50 -2.947 -6.581 -4.325 1.00 0.00 C ATOM 703 C ASN A 50 -1.680 -7.430 -4.291 1.00 0.00 C ATOM 704 O ASN A 50 -1.720 -8.637 -4.531 1.00 0.00 O ATOM 705 CB ASN A 50 -3.460 -6.353 -2.902 1.00 0.00 C ATOM 706 CG ASN A 50 -2.799 -5.164 -2.232 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.716 -4.080 -2.808 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.323 -5.364 -1.009 1.00 0.00 N ATOM 0 H ASN A 50 -4.533 -7.915 -4.645 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.706 -5.618 -4.775 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.539 -6.198 -2.928 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.281 -7.248 -2.306 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.866 -4.602 -0.509 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.414 -6.280 -0.570 1.00 0.00 H new ATOM 715 N THR A 51 -0.554 -6.791 -3.990 1.00 0.00 N ATOM 716 CA THR A 51 0.726 -7.486 -3.924 1.00 0.00 C ATOM 717 C THR A 51 1.048 -7.910 -2.496 1.00 0.00 C ATOM 718 O THR A 51 1.843 -8.823 -2.273 1.00 0.00 O ATOM 719 CB THR A 51 1.871 -6.605 -4.457 1.00 0.00 C ATOM 720 OG1 THR A 51 1.974 -5.409 -3.677 1.00 0.00 O ATOM 721 CG2 THR A 51 1.643 -6.246 -5.918 1.00 0.00 C ATOM 0 H THR A 51 -0.502 -5.793 -3.788 1.00 0.00 H new ATOM 0 HA THR A 51 0.637 -8.373 -4.552 1.00 0.00 H new ATOM 0 HB THR A 51 2.800 -7.170 -4.379 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.919 -5.193 -3.532 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.465 -5.623 -6.272 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.596 -7.158 -6.514 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.705 -5.699 -6.016 1.00 0.00 H new ATOM 729 N ASP A 52 0.427 -7.241 -1.530 1.00 0.00 N ATOM 730 CA ASP A 52 0.647 -7.550 -0.122 1.00 0.00 C ATOM 731 C ASP A 52 -0.369 -8.573 0.375 1.00 0.00 C ATOM 732 O ASP A 52 -1.558 -8.275 0.496 1.00 0.00 O ATOM 733 CB ASP A 52 0.561 -6.276 0.721 1.00 0.00 C ATOM 734 CG ASP A 52 1.100 -6.473 2.124 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.786 -7.490 2.358 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.835 -5.611 2.988 1.00 0.00 O ATOM 0 H ASP A 52 -0.233 -6.481 -1.697 1.00 0.00 H new ATOM 0 HA ASP A 52 1.645 -7.977 -0.021 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.119 -5.480 0.229 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.478 -5.950 0.776 1.00 0.00 H new ATOM 741 N VAL A 53 0.106 -9.781 0.660 1.00 0.00 N ATOM 742 CA VAL A 53 -0.761 -10.849 1.144 1.00 0.00 C ATOM 743 C VAL A 53 -1.521 -10.417 2.392 1.00 0.00 C ATOM 744 O VAL A 53 -2.599 -10.934 2.684 1.00 0.00 O ATOM 745 CB VAL A 53 0.043 -12.124 1.462 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.779 -12.614 0.224 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.016 -11.869 2.604 1.00 0.00 C ATOM 0 H VAL A 53 1.087 -10.045 0.564 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.471 -11.066 0.346 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.653 -12.903 1.774 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.341 -13.515 0.468 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.059 -12.838 -0.563 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.465 -11.841 -0.121 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.576 -12.780 2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.708 -11.075 2.322 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.462 -11.569 3.494 1.00 0.00 H new ATOM 757 N GLN A 54 -0.952 -9.465 3.125 1.00 0.00 N ATOM 758 CA GLN A 54 -1.577 -8.963 4.343 1.00 0.00 C ATOM 759 C GLN A 54 -2.863 -8.208 4.024 1.00 0.00 C ATOM 760 O GLN A 54 -3.736 -8.060 4.879 1.00 0.00 O ATOM 761 CB GLN A 54 -0.610 -8.051 5.099 1.00 0.00 C ATOM 762 CG GLN A 54 0.730 -8.702 5.402 1.00 0.00 C ATOM 763 CD GLN A 54 1.324 -8.231 6.715 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.359 -7.033 7.000 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.795 -9.173 7.524 1.00 0.00 N ATOM 0 H GLN A 54 -0.060 -9.026 2.897 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.826 -9.818 4.972 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.441 -7.148 4.512 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.074 -7.740 6.035 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.605 -9.784 5.432 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.427 -8.483 4.593 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.746 -10.154 7.248 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.206 -8.916 8.421 1.00 0.00 H new ATOM 774 N TYR A 55 -2.972 -7.733 2.789 1.00 0.00 N ATOM 775 CA TYR A 55 -4.150 -6.990 2.357 1.00 0.00 C ATOM 776 C TYR A 55 -4.482 -7.293 0.899 1.00 0.00 C ATOM 777 O TYR A 55 -4.631 -6.385 0.083 1.00 0.00 O ATOM 778 CB TYR A 55 -3.927 -5.488 2.539 1.00 0.00 C ATOM 779 CG TYR A 55 -3.467 -5.108 3.929 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.130 -5.211 4.292 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.370 -4.645 4.878 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.706 -4.866 5.560 1.00 0.00 C ATOM 783 CE2 TYR A 55 -3.955 -4.296 6.149 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.622 -4.409 6.485 1.00 0.00 C ATOM 785 OH TYR A 55 -2.203 -4.063 7.749 1.00 0.00 O ATOM 0 H TYR A 55 -2.259 -7.849 2.069 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.992 -7.303 2.975 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.186 -5.149 1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.855 -4.962 2.316 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.410 -5.567 3.570 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.414 -4.556 4.618 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.663 -4.953 5.826 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.670 -3.937 6.875 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.971 -3.760 8.277 1.00 0.00 H new ATOM 795 N ASN A 56 -4.596 -8.578 0.580 1.00 0.00 N ATOM 796 CA ASN A 56 -4.910 -9.003 -0.779 1.00 0.00 C ATOM 797 C ASN A 56 -6.311 -9.604 -0.852 1.00 0.00 C ATOM 798 O ASN A 56 -6.624 -10.364 -1.768 1.00 0.00 O ATOM 799 CB ASN A 56 -3.879 -10.023 -1.268 1.00 0.00 C ATOM 800 CG ASN A 56 -4.217 -11.438 -0.837 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.799 -12.209 -1.599 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.852 -11.784 0.392 1.00 0.00 N ATOM 0 H ASN A 56 -4.476 -9.343 1.244 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.877 -8.125 -1.424 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.819 -9.982 -2.356 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.895 -9.754 -0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.052 -12.722 0.738 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.371 -11.112 0.990 1.00 0.00 H new ATOM 809 N ARG A 57 -7.148 -9.256 0.119 1.00 0.00 N ATOM 810 CA ARG A 57 -8.515 -9.761 0.166 1.00 0.00 C ATOM 811 C ARG A 57 -9.501 -8.635 0.460 1.00 0.00 C ATOM 812 O ARG A 57 -9.134 -7.605 1.027 1.00 0.00 O ATOM 813 CB ARG A 57 -8.642 -10.854 1.229 1.00 0.00 C ATOM 814 CG ARG A 57 -7.733 -12.048 0.986 1.00 0.00 C ATOM 815 CD ARG A 57 -8.529 -13.281 0.584 1.00 0.00 C ATOM 816 NE ARG A 57 -7.690 -14.474 0.513 1.00 0.00 N ATOM 817 CZ ARG A 57 -8.075 -15.610 -0.059 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.278 -15.705 -0.609 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.255 -16.653 -0.084 1.00 0.00 N ATOM 0 H ARG A 57 -6.904 -8.627 0.884 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.753 -10.184 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.414 -10.427 2.206 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.676 -11.197 1.264 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.014 -11.806 0.203 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.161 -12.261 1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.332 -13.445 1.303 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.998 -13.110 -0.385 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.758 -14.433 0.925 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.910 -14.905 -0.594 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.571 -16.578 -1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.328 -16.583 0.336 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.552 -17.524 -0.523 1.00 0.00 H new ATOM 833 N CYS A 58 -10.756 -8.836 0.070 1.00 0.00 N ATOM 834 CA CYS A 58 -11.795 -7.838 0.290 1.00 0.00 C ATOM 835 C CYS A 58 -12.378 -7.961 1.695 1.00 0.00 C ATOM 836 O CYS A 58 -13.284 -7.215 2.070 1.00 0.00 O ATOM 837 CB CYS A 58 -12.907 -7.991 -0.750 1.00 0.00 C ATOM 838 SG CYS A 58 -12.486 -7.322 -2.391 1.00 0.00 S ATOM 0 H CYS A 58 -11.077 -9.682 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.344 -6.851 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.152 -9.048 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.803 -7.490 -0.384 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.522 -6.458 -2.273 1.00 0.00 H new ATOM 843 N ASP A 59 -11.852 -8.905 2.467 1.00 0.00 N ATOM 844 CA ASP A 59 -12.319 -9.124 3.832 1.00 0.00 C ATOM 845 C ASP A 59 -11.349 -8.518 4.842 1.00 0.00 C ATOM 846 O ASP A 59 -11.729 -8.207 5.971 1.00 0.00 O ATOM 847 CB ASP A 59 -12.486 -10.621 4.101 1.00 0.00 C ATOM 848 CG ASP A 59 -13.501 -10.902 5.192 1.00 0.00 C ATOM 849 OD1 ASP A 59 -13.188 -10.647 6.373 1.00 0.00 O ATOM 850 OD2 ASP A 59 -14.609 -11.378 4.864 1.00 0.00 O ATOM 0 H ASP A 59 -11.103 -9.531 2.172 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.285 -8.632 3.944 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.796 -11.120 3.183 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.523 -11.046 4.386 1.00 0.00 H new ATOM 855 N ILE A 60 -10.097 -8.355 4.428 1.00 0.00 N ATOM 856 CA ILE A 60 -9.074 -7.787 5.296 1.00 0.00 C ATOM 857 C ILE A 60 -9.313 -6.299 5.527 1.00 0.00 C ATOM 858 O ILE A 60 -9.443 -5.513 4.588 1.00 0.00 O ATOM 859 CB ILE A 60 -7.664 -7.984 4.709 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.374 -9.473 4.511 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.619 -7.351 5.616 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.245 -9.745 3.542 1.00 0.00 C ATOM 0 H ILE A 60 -9.767 -8.608 3.497 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.139 -8.315 6.247 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.619 -7.492 3.737 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.130 -9.919 5.475 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.277 -9.966 4.152 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.628 -7.499 5.187 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.818 -6.284 5.711 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.662 -7.817 6.601 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.095 -10.821 3.451 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.495 -9.329 2.566 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.330 -9.281 3.910 1.00 0.00 H new ATOM 874 N PRO A 61 -9.371 -5.900 6.806 1.00 0.00 N ATOM 875 CA PRO A 61 -9.592 -4.502 7.190 1.00 0.00 C ATOM 876 C PRO A 61 -8.395 -3.615 6.865 1.00 0.00 C ATOM 877 O PRO A 61 -7.285 -4.106 6.662 1.00 0.00 O ATOM 878 CB PRO A 61 -9.805 -4.580 8.704 1.00 0.00 C ATOM 879 CG PRO A 61 -9.092 -5.819 9.123 1.00 0.00 C ATOM 880 CD PRO A 61 -9.224 -6.782 7.976 1.00 0.00 C ATOM 0 HA PRO A 61 -10.429 -4.058 6.650 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.401 -3.701 9.207 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.865 -4.630 8.953 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.044 -5.612 9.340 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.530 -6.232 10.032 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.348 -7.424 7.888 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.088 -7.436 8.097 1.00 0.00 H new ATOM 888 N GLU A 62 -8.629 -2.307 6.817 1.00 0.00 N ATOM 889 CA GLU A 62 -7.568 -1.353 6.516 1.00 0.00 C ATOM 890 C GLU A 62 -6.625 -1.196 7.705 1.00 0.00 C ATOM 891 O GLU A 62 -6.953 -1.582 8.826 1.00 0.00 O ATOM 892 CB GLU A 62 -8.165 0.005 6.142 1.00 0.00 C ATOM 893 CG GLU A 62 -9.103 -0.051 4.948 1.00 0.00 C ATOM 894 CD GLU A 62 -9.994 1.173 4.848 1.00 0.00 C ATOM 895 OE1 GLU A 62 -9.519 2.211 4.341 1.00 0.00 O ATOM 896 OE2 GLU A 62 -11.164 1.092 5.276 1.00 0.00 O ATOM 0 H GLU A 62 -9.543 -1.884 6.982 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.998 -1.737 5.670 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.706 0.403 7.000 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.355 0.701 5.925 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.517 -0.145 4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.725 -0.943 5.021 1.00 0.00 H new ATOM 903 N GLU A 63 -5.451 -0.626 7.450 1.00 0.00 N ATOM 904 CA GLU A 63 -4.459 -0.419 8.499 1.00 0.00 C ATOM 905 C GLU A 63 -5.040 0.410 9.641 1.00 0.00 C ATOM 906 O GLU A 63 -5.712 1.416 9.415 1.00 0.00 O ATOM 907 CB GLU A 63 -3.220 0.275 7.929 1.00 0.00 C ATOM 908 CG GLU A 63 -2.169 -0.689 7.405 1.00 0.00 C ATOM 909 CD GLU A 63 -0.777 -0.087 7.398 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.454 0.671 8.337 1.00 0.00 O ATOM 911 OE2 GLU A 63 -0.011 -0.374 6.455 1.00 0.00 O ATOM 0 H GLU A 63 -5.164 -0.300 6.527 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.172 -1.395 8.891 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.526 0.940 7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.775 0.899 8.704 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -2.168 -1.589 8.020 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.434 -0.994 6.393 1.00 0.00 H new