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 -140:sc= 0.427 USER MOD Set 1.2: A 26 CYS SG : rot 157:sc= 0.532 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.609 USER MOD Set 1.4: A 58 CYS SG : rot -23:sc= 0.661 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -1.4 K(o=-1.4,f=-3.3!) USER MOD Set 3.1: A 33 CYS SG : rot 180:sc= 0 USER MOD Set 3.2: A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.0933 K(o=-0.093,f=-1.1!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.113 X(o=-0.11,f=-0.33) USER MOD Single : A 28 LYS NZ :NH3+ 171:sc=-0.00903 (180deg=-0.172) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0.0776 K(o=0.078,f=-2.1) USER MOD Single : A 50 ASN : amide:sc= -0.952 X(o=-0.95,f=-0.74) USER MOD Single : A 51 THR OG1 : rot 150:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 55 TYR OH : rot 30:sc= -0.138 USER MOD Single : A 56 ASN : amide:sc= -0.358 K(o=-0.36,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.134 4.915 -2.541 1.00 0.00 N ATOM 193 CA VAL A 17 1.059 4.667 -3.495 1.00 0.00 C ATOM 194 C VAL A 17 -0.023 3.783 -2.887 1.00 0.00 C ATOM 195 O VAL A 17 0.270 2.745 -2.293 1.00 0.00 O ATOM 196 CB VAL A 17 1.591 4.001 -4.778 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.611 4.898 -5.463 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.193 2.640 -4.461 1.00 0.00 C ATOM 0 HA VAL A 17 0.630 5.637 -3.748 1.00 0.00 H new ATOM 0 HB VAL A 17 0.756 3.853 -5.463 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.975 4.410 -6.367 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.143 5.847 -5.726 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.447 5.081 -4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.564 2.184 -5.379 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.017 2.761 -3.757 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.430 1.999 -4.019 1.00 0.00 H new ATOM 208 N TRP A 18 -1.275 4.200 -3.040 1.00 0.00 N ATOM 209 CA TRP A 18 -2.402 3.444 -2.506 1.00 0.00 C ATOM 210 C TRP A 18 -3.482 3.256 -3.566 1.00 0.00 C ATOM 211 O TRP A 18 -3.772 4.168 -4.340 1.00 0.00 O ATOM 212 CB TRP A 18 -2.987 4.156 -1.285 1.00 0.00 C ATOM 213 CG TRP A 18 -1.987 4.376 -0.190 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.974 5.291 -0.178 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.905 3.667 1.050 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.266 5.193 0.996 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.818 4.205 1.767 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.645 2.631 1.627 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.454 3.740 3.028 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.283 2.171 2.879 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.196 2.725 3.568 1.00 0.00 C ATOM 0 H TRP A 18 -1.535 5.057 -3.529 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.039 2.461 -2.206 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.393 5.119 -1.595 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.819 3.569 -0.895 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.760 5.989 -0.974 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.540 5.764 1.252 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.485 2.198 1.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.384 4.165 3.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.848 1.371 3.334 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.939 2.343 4.545 1.00 0.00 H new ATOM 232 N VAL A 19 -4.075 2.066 -3.596 1.00 0.00 N ATOM 233 CA VAL A 19 -5.124 1.759 -4.560 1.00 0.00 C ATOM 234 C VAL A 19 -6.443 1.453 -3.859 1.00 0.00 C ATOM 235 O VAL A 19 -6.495 0.626 -2.949 1.00 0.00 O ATOM 236 CB VAL A 19 -4.737 0.562 -5.448 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.692 0.973 -6.474 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.234 -0.593 -4.595 1.00 0.00 C ATOM 0 H VAL A 19 -3.846 1.299 -2.963 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.246 2.642 -5.187 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.625 0.228 -5.984 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.431 0.114 -7.092 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.094 1.766 -7.105 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.801 1.335 -5.961 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.965 -1.430 -5.239 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.358 -0.274 -4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.018 -0.904 -3.904 1.00 0.00 H new ATOM 248 N GLN A 20 -7.506 2.124 -4.289 1.00 0.00 N ATOM 249 CA GLN A 20 -8.825 1.924 -3.702 1.00 0.00 C ATOM 250 C GLN A 20 -9.587 0.826 -4.437 1.00 0.00 C ATOM 251 O GLN A 20 -9.685 0.840 -5.665 1.00 0.00 O ATOM 252 CB GLN A 20 -9.625 3.227 -3.735 1.00 0.00 C ATOM 253 CG GLN A 20 -10.758 3.271 -2.723 1.00 0.00 C ATOM 254 CD GLN A 20 -11.840 4.264 -3.101 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.147 4.446 -4.279 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.425 4.912 -2.100 1.00 0.00 N ATOM 0 H GLN A 20 -7.480 2.811 -5.042 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.690 1.616 -2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.950 4.063 -3.549 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.036 3.366 -4.735 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.198 2.278 -2.632 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.356 3.533 -1.744 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.139 4.730 -1.138 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.160 5.592 -2.293 1.00 0.00 H new ATOM 265 N CYS A 21 -10.125 -0.124 -3.680 1.00 0.00 N ATOM 266 CA CYS A 21 -10.878 -1.230 -4.258 1.00 0.00 C ATOM 267 C CYS A 21 -11.962 -0.715 -5.202 1.00 0.00 C ATOM 268 O CYS A 21 -12.404 0.428 -5.091 1.00 0.00 O ATOM 269 CB CYS A 21 -11.509 -2.078 -3.153 1.00 0.00 C ATOM 270 SG CYS A 21 -12.068 -3.722 -3.705 1.00 0.00 S ATOM 0 H CYS A 21 -10.053 -0.150 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.186 -1.848 -4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.785 -2.204 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.359 -1.538 -2.736 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.203 -4.007 -3.139 1.00 0.00 H new ATOM 275 N SER A 22 -12.385 -1.568 -6.129 1.00 0.00 N ATOM 276 CA SER A 22 -13.414 -1.199 -7.094 1.00 0.00 C ATOM 277 C SER A 22 -14.807 -1.374 -6.496 1.00 0.00 C ATOM 278 O SER A 22 -15.754 -0.694 -6.891 1.00 0.00 O ATOM 279 CB SER A 22 -13.281 -2.045 -8.362 1.00 0.00 C ATOM 280 OG SER A 22 -14.448 -1.955 -9.160 1.00 0.00 O ATOM 0 H SER A 22 -12.031 -2.519 -6.232 1.00 0.00 H new ATOM 0 HA SER A 22 -13.277 -0.149 -7.351 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.417 -1.711 -8.937 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.101 -3.085 -8.091 1.00 0.00 H new ATOM 0 HG SER A 22 -14.337 -2.503 -9.965 1.00 0.00 H new ATOM 286 N PHE A 23 -14.923 -2.291 -5.541 1.00 0.00 N ATOM 287 CA PHE A 23 -16.200 -2.557 -4.888 1.00 0.00 C ATOM 288 C PHE A 23 -16.552 -1.442 -3.908 1.00 0.00 C ATOM 289 O PHE A 23 -15.689 -0.871 -3.242 1.00 0.00 O ATOM 290 CB PHE A 23 -16.152 -3.899 -4.156 1.00 0.00 C ATOM 291 CG PHE A 23 -15.954 -5.075 -5.070 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.907 -5.397 -6.023 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.814 -5.857 -4.978 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.727 -6.478 -6.865 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.628 -6.939 -5.818 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.586 -7.249 -6.763 1.00 0.00 C ATOM 0 H PHE A 23 -14.149 -2.862 -5.202 1.00 0.00 H new ATOM 0 HA PHE A 23 -16.972 -2.598 -5.657 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.343 -3.877 -3.426 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.080 -4.034 -3.600 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.801 -4.796 -6.109 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.061 -5.618 -4.241 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.478 -6.720 -7.602 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.735 -7.541 -5.735 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.443 -8.093 -7.421 1.00 0.00 H new ATOM 306 N PRO A 24 -17.852 -1.124 -3.817 1.00 0.00 N ATOM 307 CA PRO A 24 -18.349 -0.075 -2.921 1.00 0.00 C ATOM 308 C PRO A 24 -18.242 -0.469 -1.452 1.00 0.00 C ATOM 309 O PRO A 24 -17.751 0.300 -0.628 1.00 0.00 O ATOM 310 CB PRO A 24 -19.817 0.073 -3.330 1.00 0.00 C ATOM 311 CG PRO A 24 -20.182 -1.246 -3.917 1.00 0.00 C ATOM 312 CD PRO A 24 -18.936 -1.763 -4.581 1.00 0.00 C ATOM 0 HA PRO A 24 -17.772 0.845 -3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.445 0.312 -2.472 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.947 0.878 -4.053 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.527 -1.934 -3.146 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -20.993 -1.141 -4.637 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.876 -2.850 -4.531 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.900 -1.490 -5.636 1.00 0.00 H new ATOM 320 N ASN A 25 -18.706 -1.673 -1.132 1.00 0.00 N ATOM 321 CA ASN A 25 -18.662 -2.169 0.239 1.00 0.00 C ATOM 322 C ASN A 25 -17.234 -2.154 0.777 1.00 0.00 C ATOM 323 O ASN A 25 -17.016 -2.090 1.988 1.00 0.00 O ATOM 324 CB ASN A 25 -19.230 -3.588 0.309 1.00 0.00 C ATOM 325 CG ASN A 25 -18.298 -4.615 -0.304 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.398 -5.127 0.361 1.00 0.00 O ATOM 327 ND2 ASN A 25 -18.510 -4.921 -1.579 1.00 0.00 N ATOM 0 H ASN A 25 -19.116 -2.323 -1.803 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.272 -1.510 0.857 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.420 -3.849 1.350 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.189 -3.618 -0.207 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -17.914 -5.605 -2.045 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -19.268 -4.472 -2.092 1.00 0.00 H new ATOM 334 N CYS A 26 -16.265 -2.214 -0.130 1.00 0.00 N ATOM 335 CA CYS A 26 -14.858 -2.207 0.252 1.00 0.00 C ATOM 336 C CYS A 26 -14.339 -0.779 0.393 1.00 0.00 C ATOM 337 O CYS A 26 -14.160 -0.278 1.502 1.00 0.00 O ATOM 338 CB CYS A 26 -14.024 -2.965 -0.782 1.00 0.00 C ATOM 339 SG CYS A 26 -13.412 -4.580 -0.203 1.00 0.00 S ATOM 0 H CYS A 26 -16.428 -2.268 -1.135 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.767 -2.704 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.626 -3.116 -1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.173 -2.348 -1.070 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.166 -5.343 -1.226 1.00 0.00 H new ATOM 344 N GLY A 27 -14.100 -0.128 -0.742 1.00 0.00 N ATOM 345 CA GLY A 27 -13.605 1.236 -0.724 1.00 0.00 C ATOM 346 C GLY A 27 -12.388 1.399 0.165 1.00 0.00 C ATOM 347 O GLY A 27 -12.152 2.474 0.717 1.00 0.00 O ATOM 0 H GLY A 27 -14.240 -0.521 -1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.353 1.541 -1.740 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.396 1.902 -0.378 1.00 0.00 H new ATOM 351 N LYS A 28 -11.613 0.329 0.306 1.00 0.00 N ATOM 352 CA LYS A 28 -10.413 0.357 1.135 1.00 0.00 C ATOM 353 C LYS A 28 -9.178 0.667 0.295 1.00 0.00 C ATOM 354 O LYS A 28 -9.090 0.267 -0.866 1.00 0.00 O ATOM 355 CB LYS A 28 -10.232 -0.983 1.851 1.00 0.00 C ATOM 356 CG LYS A 28 -11.372 -1.327 2.795 1.00 0.00 C ATOM 357 CD LYS A 28 -11.127 -2.647 3.507 1.00 0.00 C ATOM 358 CE LYS A 28 -12.194 -2.920 4.556 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.562 -2.932 3.967 1.00 0.00 N ATOM 0 H LYS A 28 -11.794 -0.569 -0.143 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.533 1.146 1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.137 -1.773 1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.299 -0.961 2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.489 -0.532 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.305 -1.382 2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.115 -3.458 2.779 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.145 -2.630 3.981 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.996 -3.879 5.034 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.141 -2.159 5.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.243 -3.270 4.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.820 -1.969 3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.579 -3.565 3.142 1.00 0.00 H new ATOM 373 N TRP A 29 -8.228 1.379 0.889 1.00 0.00 N ATOM 374 CA TRP A 29 -6.997 1.741 0.195 1.00 0.00 C ATOM 375 C TRP A 29 -5.893 0.730 0.482 1.00 0.00 C ATOM 376 O TRP A 29 -5.250 0.781 1.530 1.00 0.00 O ATOM 377 CB TRP A 29 -6.545 3.141 0.612 1.00 0.00 C ATOM 378 CG TRP A 29 -7.386 4.236 0.028 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.415 4.894 0.640 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.272 4.798 -1.284 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.946 5.831 -0.213 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.263 5.793 -1.399 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.428 4.559 -2.372 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.431 6.545 -2.558 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.596 5.306 -3.522 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.591 6.290 -3.608 1.00 0.00 C ATOM 0 H TRP A 29 -8.286 1.717 1.849 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.198 1.736 -0.876 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.570 3.214 1.699 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.509 3.286 0.307 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.760 4.705 1.646 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.724 6.455 0.003 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.658 3.804 -2.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.197 7.303 -2.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.950 5.129 -4.369 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.697 6.858 -4.521 1.00 0.00 H new ATOM 397 N ARG A 30 -5.678 -0.187 -0.456 1.00 0.00 N ATOM 398 CA ARG A 30 -4.651 -1.211 -0.302 1.00 0.00 C ATOM 399 C ARG A 30 -3.274 -0.657 -0.658 1.00 0.00 C ATOM 400 O ARG A 30 -3.161 0.362 -1.339 1.00 0.00 O ATOM 401 CB ARG A 30 -4.970 -2.420 -1.183 1.00 0.00 C ATOM 402 CG ARG A 30 -6.356 -2.997 -0.946 1.00 0.00 C ATOM 403 CD ARG A 30 -6.387 -3.882 0.290 1.00 0.00 C ATOM 404 NE ARG A 30 -6.842 -3.156 1.472 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.332 -3.748 2.556 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.429 -5.070 2.606 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.726 -3.019 3.592 1.00 0.00 N ATOM 0 H ARG A 30 -6.201 -0.242 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.639 -1.524 0.742 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.881 -2.130 -2.230 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.227 -3.197 -1.003 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.075 -2.185 -0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.664 -3.575 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.046 -4.732 0.111 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.391 -4.284 0.473 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.780 -2.138 1.465 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.127 -5.634 1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.805 -5.523 3.439 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.653 -2.002 3.557 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.102 -3.475 4.423 1.00 0.00 H new ATOM 421 N ARG A 31 -2.231 -1.336 -0.192 1.00 0.00 N ATOM 422 CA ARG A 31 -0.862 -0.912 -0.460 1.00 0.00 C ATOM 423 C ARG A 31 -0.236 -1.760 -1.563 1.00 0.00 C ATOM 424 O ARG A 31 -0.363 -2.985 -1.568 1.00 0.00 O ATOM 425 CB ARG A 31 -0.018 -1.007 0.812 1.00 0.00 C ATOM 426 CG ARG A 31 1.433 -0.600 0.613 1.00 0.00 C ATOM 427 CD ARG A 31 1.576 0.909 0.493 1.00 0.00 C ATOM 428 NE ARG A 31 2.883 1.373 0.950 1.00 0.00 N ATOM 429 CZ ARG A 31 3.218 2.656 1.038 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.347 3.597 0.702 1.00 0.00 N ATOM 431 NH2 ARG A 31 4.427 2.999 1.463 1.00 0.00 N ATOM 0 H ARG A 31 -2.308 -2.182 0.373 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.888 0.125 -0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.462 -0.374 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.051 -2.031 1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.031 -0.958 1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.826 -1.077 -0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.429 1.206 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.794 1.395 1.077 1.00 0.00 H new ATOM 0 HE ARG A 31 3.577 0.674 1.216 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.416 3.337 0.375 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.607 4.581 0.771 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.100 2.278 1.722 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.684 3.984 1.530 1.00 0.00 H new ATOM 445 N LEU A 32 0.439 -1.100 -2.498 1.00 0.00 N ATOM 446 CA LEU A 32 1.085 -1.792 -3.608 1.00 0.00 C ATOM 447 C LEU A 32 2.600 -1.813 -3.429 1.00 0.00 C ATOM 448 O LEU A 32 3.131 -1.228 -2.484 1.00 0.00 O ATOM 449 CB LEU A 32 0.726 -1.118 -4.933 1.00 0.00 C ATOM 450 CG LEU A 32 -0.619 -1.511 -5.543 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.878 -0.724 -6.818 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.663 -3.007 -5.820 1.00 0.00 C ATOM 0 H LEU A 32 0.553 -0.086 -2.510 1.00 0.00 H new ATOM 0 HA LEU A 32 0.725 -2.821 -3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.732 -0.039 -4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.510 -1.343 -5.656 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.404 -1.271 -4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.840 -1.018 -7.238 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.891 0.342 -6.591 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.089 -0.932 -7.540 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.628 -3.268 -6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.132 -3.271 -6.517 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.525 -3.554 -4.887 1.00 0.00 H new ATOM 464 N CYS A 33 3.289 -2.489 -4.341 1.00 0.00 N ATOM 465 CA CYS A 33 4.743 -2.585 -4.285 1.00 0.00 C ATOM 466 C CYS A 33 5.392 -1.287 -4.754 1.00 0.00 C ATOM 467 O CYS A 33 4.755 -0.464 -5.409 1.00 0.00 O ATOM 468 CB CYS A 33 5.231 -3.753 -5.144 1.00 0.00 C ATOM 469 SG CYS A 33 6.791 -4.478 -4.586 1.00 0.00 S ATOM 0 H CYS A 33 2.864 -2.979 -5.128 1.00 0.00 H new ATOM 0 HA CYS A 33 5.031 -2.760 -3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.465 -4.528 -5.153 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.349 -3.410 -6.172 1.00 0.00 H new ATOM 0 HG CYS A 33 7.120 -5.459 -5.374 1.00 0.00 H new ATOM 475 N GLY A 34 6.665 -1.111 -4.412 1.00 0.00 N ATOM 476 CA GLY A 34 7.380 0.089 -4.805 1.00 0.00 C ATOM 477 C GLY A 34 7.711 0.109 -6.284 1.00 0.00 C ATOM 478 O GLY A 34 7.999 1.163 -6.849 1.00 0.00 O ATOM 0 H GLY A 34 7.214 -1.778 -3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.778 0.964 -4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.302 0.164 -4.229 1.00 0.00 H new ATOM 482 N ASN A 35 7.672 -1.061 -6.913 1.00 0.00 N ATOM 483 CA ASN A 35 7.974 -1.175 -8.336 1.00 0.00 C ATOM 484 C ASN A 35 6.691 -1.230 -9.161 1.00 0.00 C ATOM 485 O ASN A 35 6.647 -1.863 -10.216 1.00 0.00 O ATOM 486 CB ASN A 35 8.818 -2.423 -8.601 1.00 0.00 C ATOM 487 CG ASN A 35 9.905 -2.618 -7.563 1.00 0.00 C ATOM 488 OD1 ASN A 35 10.846 -1.828 -7.477 1.00 0.00 O ATOM 489 ND2 ASN A 35 9.781 -3.673 -6.767 1.00 0.00 N ATOM 0 H ASN A 35 7.434 -1.944 -6.460 1.00 0.00 H new ATOM 0 HA ASN A 35 8.540 -0.292 -8.634 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.171 -3.300 -8.614 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.272 -2.348 -9.589 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.482 -3.855 -6.049 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.985 -4.302 -6.874 1.00 0.00 H new ATOM 496 N ILE A 36 5.652 -0.561 -8.673 1.00 0.00 N ATOM 497 CA ILE A 36 4.370 -0.532 -9.366 1.00 0.00 C ATOM 498 C ILE A 36 3.789 0.878 -9.388 1.00 0.00 C ATOM 499 O ILE A 36 3.812 1.586 -8.381 1.00 0.00 O ATOM 500 CB ILE A 36 3.353 -1.484 -8.709 1.00 0.00 C ATOM 501 CG1 ILE A 36 3.910 -2.908 -8.665 1.00 0.00 C ATOM 502 CG2 ILE A 36 2.032 -1.449 -9.462 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.084 -3.854 -7.821 1.00 0.00 C ATOM 0 H ILE A 36 5.673 -0.032 -7.801 1.00 0.00 H new ATOM 0 HA ILE A 36 4.556 -0.862 -10.388 1.00 0.00 H new ATOM 0 HB ILE A 36 3.174 -1.152 -7.686 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.969 -3.298 -9.681 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.927 -2.880 -8.275 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.324 -2.127 -8.986 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.631 -0.436 -9.446 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.193 -1.759 -10.494 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.538 -4.845 -7.835 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.046 -3.487 -6.795 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.073 -3.912 -8.224 1.00 0.00 H new ATOM 515 N ASP A 37 3.267 1.279 -10.542 1.00 0.00 N ATOM 516 CA ASP A 37 2.676 2.603 -10.695 1.00 0.00 C ATOM 517 C ASP A 37 1.163 2.507 -10.865 1.00 0.00 C ATOM 518 O ASP A 37 0.633 1.526 -11.386 1.00 0.00 O ATOM 519 CB ASP A 37 3.292 3.324 -11.896 1.00 0.00 C ATOM 520 CG ASP A 37 3.970 4.623 -11.506 1.00 0.00 C ATOM 521 OD1 ASP A 37 4.590 4.666 -10.424 1.00 0.00 O ATOM 522 OD2 ASP A 37 3.880 5.596 -12.284 1.00 0.00 O ATOM 0 H ASP A 37 3.241 0.706 -11.385 1.00 0.00 H new ATOM 0 HA ASP A 37 2.886 3.174 -9.791 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.018 2.668 -12.376 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.514 3.530 -12.631 1.00 0.00 H new ATOM 527 N PRO A 38 0.450 3.550 -10.413 1.00 0.00 N ATOM 528 CA PRO A 38 -1.012 3.606 -10.504 1.00 0.00 C ATOM 529 C PRO A 38 -1.498 3.770 -11.940 1.00 0.00 C ATOM 530 O PRO A 38 -2.646 3.457 -12.256 1.00 0.00 O ATOM 531 CB PRO A 38 -1.371 4.841 -9.674 1.00 0.00 C ATOM 532 CG PRO A 38 -0.153 5.698 -9.723 1.00 0.00 C ATOM 533 CD PRO A 38 1.015 4.753 -9.781 1.00 0.00 C ATOM 0 HA PRO A 38 -1.478 2.686 -10.150 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.236 5.359 -10.088 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.623 4.569 -8.649 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.170 6.351 -10.595 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.092 6.341 -8.845 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.837 5.166 -10.366 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.408 4.538 -8.787 1.00 0.00 H new ATOM 541 N SER A 39 -0.618 4.261 -12.806 1.00 0.00 N ATOM 542 CA SER A 39 -0.959 4.469 -14.208 1.00 0.00 C ATOM 543 C SER A 39 -1.072 3.137 -14.943 1.00 0.00 C ATOM 544 O SER A 39 -1.858 2.997 -15.880 1.00 0.00 O ATOM 545 CB SER A 39 0.093 5.350 -14.885 1.00 0.00 C ATOM 546 OG SER A 39 -0.207 6.725 -14.715 1.00 0.00 O ATOM 0 H SER A 39 0.337 4.522 -12.561 1.00 0.00 H new ATOM 0 HA SER A 39 -1.926 4.971 -14.251 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.076 5.135 -14.466 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.140 5.114 -15.948 1.00 0.00 H new ATOM 0 HG SER A 39 0.481 7.267 -15.155 1.00 0.00 H new ATOM 552 N VAL A 40 -0.281 2.161 -14.511 1.00 0.00 N ATOM 553 CA VAL A 40 -0.292 0.839 -15.125 1.00 0.00 C ATOM 554 C VAL A 40 -1.250 -0.098 -14.398 1.00 0.00 C ATOM 555 O VAL A 40 -0.935 -1.265 -14.162 1.00 0.00 O ATOM 556 CB VAL A 40 1.115 0.211 -15.133 1.00 0.00 C ATOM 557 CG1 VAL A 40 2.053 1.014 -16.020 1.00 0.00 C ATOM 558 CG2 VAL A 40 1.661 0.113 -13.716 1.00 0.00 C ATOM 0 H VAL A 40 0.376 2.261 -13.737 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.629 0.972 -16.153 1.00 0.00 H new ATOM 0 HB VAL A 40 1.043 -0.797 -15.541 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.042 0.555 -16.013 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.667 1.028 -17.039 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.124 2.035 -15.644 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.655 -0.333 -13.739 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.720 1.110 -13.279 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.999 -0.509 -13.113 1.00 0.00 H new ATOM 568 N LEU A 41 -2.421 0.421 -14.046 1.00 0.00 N ATOM 569 CA LEU A 41 -3.428 -0.369 -13.346 1.00 0.00 C ATOM 570 C LEU A 41 -4.720 -0.444 -14.153 1.00 0.00 C ATOM 571 O LEU A 41 -5.026 0.430 -14.964 1.00 0.00 O ATOM 572 CB LEU A 41 -3.709 0.233 -11.968 1.00 0.00 C ATOM 573 CG LEU A 41 -2.720 -0.135 -10.861 1.00 0.00 C ATOM 574 CD1 LEU A 41 -3.026 0.645 -9.591 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.755 -1.632 -10.590 1.00 0.00 C ATOM 0 H LEU A 41 -2.697 1.385 -14.234 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.039 -1.380 -13.223 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.728 1.319 -12.065 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.706 -0.077 -11.655 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.717 0.131 -11.194 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.312 0.370 -8.814 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.949 1.713 -9.793 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.036 0.411 -9.255 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.045 -1.875 -9.800 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.758 -1.922 -10.278 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.487 -2.172 -11.498 1.00 0.00 H new ATOM 587 N PRO A 42 -5.499 -1.513 -13.926 1.00 0.00 N ATOM 588 CA PRO A 42 -6.772 -1.727 -14.621 1.00 0.00 C ATOM 589 C PRO A 42 -7.843 -0.731 -14.187 1.00 0.00 C ATOM 590 O PRO A 42 -7.565 0.209 -13.443 1.00 0.00 O ATOM 591 CB PRO A 42 -7.165 -3.148 -14.211 1.00 0.00 C ATOM 592 CG PRO A 42 -6.484 -3.368 -12.904 1.00 0.00 C ATOM 593 CD PRO A 42 -5.196 -2.594 -12.974 1.00 0.00 C ATOM 0 HA PRO A 42 -6.677 -1.591 -15.698 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.246 -3.248 -14.116 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -6.842 -3.878 -14.953 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.104 -3.021 -12.077 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.294 -4.428 -12.736 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.910 -2.202 -11.998 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.372 -3.216 -13.322 1.00 0.00 H new ATOM 601 N ASP A 43 -9.067 -0.946 -14.656 1.00 0.00 N ATOM 602 CA ASP A 43 -10.181 -0.068 -14.315 1.00 0.00 C ATOM 603 C ASP A 43 -11.031 -0.676 -13.205 1.00 0.00 C ATOM 604 O ASP A 43 -11.698 0.040 -12.458 1.00 0.00 O ATOM 605 CB ASP A 43 -11.045 0.198 -15.549 1.00 0.00 C ATOM 606 CG ASP A 43 -11.761 1.532 -15.478 1.00 0.00 C ATOM 607 OD1 ASP A 43 -12.734 1.642 -14.702 1.00 0.00 O ATOM 608 OD2 ASP A 43 -11.350 2.465 -16.198 1.00 0.00 O ATOM 0 H ASP A 43 -9.313 -1.720 -15.273 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.771 0.877 -13.958 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -10.418 0.173 -16.440 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.780 -0.600 -15.653 1.00 0.00 H new ATOM 613 N ASN A 44 -11.004 -2.001 -13.103 1.00 0.00 N ATOM 614 CA ASN A 44 -11.775 -2.705 -12.085 1.00 0.00 C ATOM 615 C ASN A 44 -10.852 -3.418 -11.101 1.00 0.00 C ATOM 616 O ASN A 44 -10.999 -4.614 -10.851 1.00 0.00 O ATOM 617 CB ASN A 44 -12.720 -3.716 -12.738 1.00 0.00 C ATOM 618 CG ASN A 44 -12.000 -4.644 -13.697 1.00 0.00 C ATOM 619 OD1 ASN A 44 -11.464 -4.209 -14.716 1.00 0.00 O ATOM 620 ND2 ASN A 44 -11.985 -5.932 -13.374 1.00 0.00 N ATOM 0 H ASN A 44 -10.457 -2.608 -13.713 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.364 -1.969 -11.537 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.208 -4.307 -11.963 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.505 -3.182 -13.274 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.516 -6.605 -13.981 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.442 -6.249 -12.519 1.00 0.00 H new ATOM 627 N TRP A 45 -9.901 -2.675 -10.546 1.00 0.00 N ATOM 628 CA TRP A 45 -8.954 -3.236 -9.589 1.00 0.00 C ATOM 629 C TRP A 45 -9.628 -3.497 -8.246 1.00 0.00 C ATOM 630 O TRP A 45 -10.528 -2.762 -7.840 1.00 0.00 O ATOM 631 CB TRP A 45 -7.766 -2.291 -9.402 1.00 0.00 C ATOM 632 CG TRP A 45 -6.658 -2.884 -8.586 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.519 -3.474 -9.056 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.583 -2.945 -7.158 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.742 -3.899 -8.006 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.372 -3.586 -6.831 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.421 -2.519 -6.123 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -4.981 -3.810 -5.513 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.032 -2.743 -4.816 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.821 -3.383 -4.520 1.00 0.00 C ATOM 0 H TRP A 45 -9.765 -1.683 -10.742 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.595 -4.186 -9.985 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.377 -2.010 -10.381 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.111 -1.375 -8.922 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.267 -3.589 -10.100 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.842 -4.371 -8.088 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.356 -2.024 -6.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.048 -4.303 -5.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.672 -2.419 -4.009 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.545 -3.543 -3.488 1.00 0.00 H new ATOM 651 N SER A 46 -9.185 -4.546 -7.561 1.00 0.00 N ATOM 652 CA SER A 46 -9.749 -4.906 -6.265 1.00 0.00 C ATOM 653 C SER A 46 -8.660 -5.399 -5.317 1.00 0.00 C ATOM 654 O SER A 46 -7.501 -5.545 -5.707 1.00 0.00 O ATOM 655 CB SER A 46 -10.821 -5.984 -6.433 1.00 0.00 C ATOM 656 OG SER A 46 -10.419 -6.961 -7.377 1.00 0.00 O ATOM 0 H SER A 46 -8.437 -5.162 -7.881 1.00 0.00 H new ATOM 0 HA SER A 46 -10.205 -4.014 -5.835 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.015 -6.461 -5.472 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.755 -5.525 -6.756 1.00 0.00 H new ATOM 0 HG SER A 46 -11.121 -7.639 -7.465 1.00 0.00 H new ATOM 662 N CYS A 47 -9.041 -5.655 -4.070 1.00 0.00 N ATOM 663 CA CYS A 47 -8.099 -6.131 -3.065 1.00 0.00 C ATOM 664 C CYS A 47 -7.422 -7.420 -3.521 1.00 0.00 C ATOM 665 O CYS A 47 -6.265 -7.679 -3.187 1.00 0.00 O ATOM 666 CB CYS A 47 -8.816 -6.363 -1.733 1.00 0.00 C ATOM 667 SG CYS A 47 -9.769 -4.927 -1.143 1.00 0.00 S ATOM 0 H CYS A 47 -9.996 -5.541 -3.731 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.333 -5.367 -2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.489 -7.214 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.078 -6.631 -0.977 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.559 -4.512 -2.089 1.00 0.00 H new ATOM 672 N ASP A 48 -8.150 -8.225 -4.287 1.00 0.00 N ATOM 673 CA ASP A 48 -7.620 -9.487 -4.791 1.00 0.00 C ATOM 674 C ASP A 48 -6.443 -9.246 -5.731 1.00 0.00 C ATOM 675 O ASP A 48 -5.662 -10.155 -6.008 1.00 0.00 O ATOM 676 CB ASP A 48 -8.715 -10.271 -5.516 1.00 0.00 C ATOM 677 CG ASP A 48 -8.209 -11.583 -6.083 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.995 -12.526 -5.294 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.027 -11.666 -7.316 1.00 0.00 O ATOM 0 H ASP A 48 -9.109 -8.026 -4.573 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.268 -10.070 -3.940 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.534 -10.469 -4.825 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.120 -9.662 -6.324 1.00 0.00 H new ATOM 684 N GLN A 49 -6.324 -8.014 -6.217 1.00 0.00 N ATOM 685 CA GLN A 49 -5.243 -7.655 -7.128 1.00 0.00 C ATOM 686 C GLN A 49 -4.128 -6.924 -6.387 1.00 0.00 C ATOM 687 O GLN A 49 -3.430 -6.091 -6.962 1.00 0.00 O ATOM 688 CB GLN A 49 -5.775 -6.780 -8.264 1.00 0.00 C ATOM 689 CG GLN A 49 -6.638 -7.536 -9.261 1.00 0.00 C ATOM 690 CD GLN A 49 -7.289 -6.621 -10.280 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.606 -5.933 -11.039 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.617 -6.611 -10.304 1.00 0.00 N ATOM 0 H GLN A 49 -6.962 -7.249 -5.996 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.834 -8.574 -7.548 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.357 -5.962 -7.839 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.933 -6.332 -8.791 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.026 -8.274 -9.779 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.412 -8.084 -8.724 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.143 -7.198 -9.656 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.111 -6.017 -10.970 1.00 0.00 H new ATOM 701 N ASN A 50 -3.967 -7.243 -5.106 1.00 0.00 N ATOM 702 CA ASN A 50 -2.937 -6.616 -4.286 1.00 0.00 C ATOM 703 C ASN A 50 -1.679 -7.478 -4.240 1.00 0.00 C ATOM 704 O ASN A 50 -1.740 -8.696 -4.416 1.00 0.00 O ATOM 705 CB ASN A 50 -3.460 -6.379 -2.868 1.00 0.00 C ATOM 706 CG ASN A 50 -2.803 -5.185 -2.202 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.766 -4.090 -2.763 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.280 -5.393 -0.999 1.00 0.00 N ATOM 0 H ASN A 50 -4.537 -7.932 -4.614 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.682 -5.657 -4.737 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.538 -6.225 -2.902 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.285 -7.270 -2.265 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.824 -4.628 -0.502 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.334 -6.318 -0.572 1.00 0.00 H new ATOM 715 N THR A 51 -0.539 -6.839 -4.001 1.00 0.00 N ATOM 716 CA THR A 51 0.734 -7.546 -3.931 1.00 0.00 C ATOM 717 C THR A 51 1.054 -7.963 -2.500 1.00 0.00 C ATOM 718 O THR A 51 1.837 -8.885 -2.273 1.00 0.00 O ATOM 719 CB THR A 51 1.888 -6.680 -4.472 1.00 0.00 C ATOM 720 OG1 THR A 51 2.037 -5.505 -3.668 1.00 0.00 O ATOM 721 CG2 THR A 51 1.634 -6.282 -5.918 1.00 0.00 C ATOM 0 H THR A 51 -0.471 -5.832 -3.852 1.00 0.00 H new ATOM 0 HA THR A 51 0.635 -8.436 -4.552 1.00 0.00 H new ATOM 0 HB THR A 51 2.805 -7.268 -4.429 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.975 -5.223 -3.672 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.462 -5.671 -6.278 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.550 -7.178 -6.533 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.708 -5.711 -5.981 1.00 0.00 H new ATOM 729 N ASP A 52 0.443 -7.279 -1.539 1.00 0.00 N ATOM 730 CA ASP A 52 0.662 -7.580 -0.129 1.00 0.00 C ATOM 731 C ASP A 52 -0.363 -8.590 0.376 1.00 0.00 C ATOM 732 O ASP A 52 -1.549 -8.282 0.493 1.00 0.00 O ATOM 733 CB ASP A 52 0.588 -6.300 0.705 1.00 0.00 C ATOM 734 CG ASP A 52 1.102 -6.499 2.117 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.793 -7.511 2.361 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.814 -5.643 2.979 1.00 0.00 O ATOM 0 H ASP A 52 -0.208 -6.512 -1.711 1.00 0.00 H new ATOM 0 HA ASP A 52 1.656 -8.015 -0.026 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.169 -5.518 0.217 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.445 -5.954 0.743 1.00 0.00 H new ATOM 741 N VAL A 53 0.103 -9.800 0.673 1.00 0.00 N ATOM 742 CA VAL A 53 -0.773 -10.856 1.166 1.00 0.00 C ATOM 743 C VAL A 53 -1.534 -10.405 2.407 1.00 0.00 C ATOM 744 O VAL A 53 -2.617 -10.911 2.701 1.00 0.00 O ATOM 745 CB VAL A 53 0.021 -12.133 1.500 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.752 -12.645 0.269 1.00 0.00 C ATOM 747 CG2 VAL A 53 0.996 -11.871 2.638 1.00 0.00 C ATOM 0 H VAL A 53 1.082 -10.072 0.581 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.483 -11.076 0.369 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.681 -12.902 1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.307 -13.547 0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.029 -12.873 -0.515 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.444 -11.882 -0.087 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.549 -12.784 2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.694 -11.086 2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.445 -11.555 3.524 1.00 0.00 H new ATOM 757 N GLN A 54 -0.961 -9.449 3.131 1.00 0.00 N ATOM 758 CA GLN A 54 -1.586 -8.930 4.342 1.00 0.00 C ATOM 759 C GLN A 54 -2.871 -8.176 4.011 1.00 0.00 C ATOM 760 O GLN A 54 -3.751 -8.029 4.858 1.00 0.00 O ATOM 761 CB GLN A 54 -0.618 -8.009 5.086 1.00 0.00 C ATOM 762 CG GLN A 54 0.733 -8.646 5.368 1.00 0.00 C ATOM 763 CD GLN A 54 1.346 -8.164 6.668 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.369 -6.965 6.950 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.848 -9.097 7.468 1.00 0.00 N ATOM 0 H GLN A 54 -0.066 -9.018 2.900 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.837 -9.776 4.983 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.468 -7.103 4.499 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.071 -7.705 6.030 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.619 -9.729 5.404 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.413 -8.424 4.546 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.808 -10.079 7.195 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.274 -8.832 8.356 1.00 0.00 H new ATOM 774 N TYR A 55 -2.970 -7.702 2.774 1.00 0.00 N ATOM 775 CA TYR A 55 -4.145 -6.961 2.332 1.00 0.00 C ATOM 776 C TYR A 55 -4.475 -7.281 0.877 1.00 0.00 C ATOM 777 O TYR A 55 -4.622 -6.381 0.050 1.00 0.00 O ATOM 778 CB TYR A 55 -3.918 -5.457 2.497 1.00 0.00 C ATOM 779 CG TYR A 55 -3.492 -5.059 3.892 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.168 -5.174 4.295 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.415 -4.565 4.806 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.775 -4.811 5.568 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.030 -4.199 6.082 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.709 -4.324 6.458 1.00 0.00 C ATOM 785 OH TYR A 55 -2.321 -3.961 7.727 1.00 0.00 O ATOM 0 H TYR A 55 -2.251 -7.818 2.060 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.989 -7.264 2.952 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.157 -5.133 1.787 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.837 -4.929 2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.433 -5.554 3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.450 -4.465 4.514 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.741 -4.908 5.865 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.760 -3.817 6.781 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.392 -3.651 7.709 1.00 0.00 H new ATOM 795 N ASN A 56 -4.591 -8.569 0.573 1.00 0.00 N ATOM 796 CA ASN A 56 -4.904 -9.009 -0.782 1.00 0.00 C ATOM 797 C ASN A 56 -6.305 -9.610 -0.849 1.00 0.00 C ATOM 798 O ASN A 56 -6.619 -10.377 -1.759 1.00 0.00 O ATOM 799 CB ASN A 56 -3.873 -10.035 -1.258 1.00 0.00 C ATOM 800 CG ASN A 56 -4.216 -11.446 -0.818 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.790 -12.223 -1.581 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.865 -11.782 0.417 1.00 0.00 N ATOM 0 H ASN A 56 -4.473 -9.326 1.246 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.870 -8.139 -1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.807 -10.002 -2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.890 -9.765 -0.871 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.070 -12.717 0.769 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.391 -11.105 1.014 1.00 0.00 H new ATOM 809 N ARG A 57 -7.141 -9.256 0.121 1.00 0.00 N ATOM 810 CA ARG A 57 -8.508 -9.760 0.173 1.00 0.00 C ATOM 811 C ARG A 57 -9.494 -8.632 0.463 1.00 0.00 C ATOM 812 O ARG A 57 -9.128 -7.608 1.041 1.00 0.00 O ATOM 813 CB ARG A 57 -8.633 -10.848 1.241 1.00 0.00 C ATOM 814 CG ARG A 57 -7.718 -12.039 1.007 1.00 0.00 C ATOM 815 CD ARG A 57 -8.508 -13.280 0.621 1.00 0.00 C ATOM 816 NE ARG A 57 -7.663 -14.471 0.565 1.00 0.00 N ATOM 817 CZ ARG A 57 -8.068 -15.636 0.073 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.298 -15.767 -0.404 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.241 -16.674 0.056 1.00 0.00 N ATOM 0 H ARG A 57 -6.896 -8.622 0.882 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.748 -10.187 -0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.410 -10.415 2.216 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.666 -11.195 1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.004 -11.801 0.219 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.141 -12.239 1.910 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.310 -13.438 1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.978 -13.123 -0.350 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.710 -14.404 0.923 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.936 -14.972 -0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.606 -16.663 -0.781 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.294 -16.577 0.421 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.553 -17.568 -0.322 1.00 0.00 H new ATOM 833 N CYS A 58 -10.744 -8.827 0.058 1.00 0.00 N ATOM 834 CA CYS A 58 -11.783 -7.826 0.273 1.00 0.00 C ATOM 835 C CYS A 58 -12.365 -7.940 1.679 1.00 0.00 C ATOM 836 O CYS A 58 -13.271 -7.194 2.049 1.00 0.00 O ATOM 837 CB CYS A 58 -12.894 -7.983 -0.766 1.00 0.00 C ATOM 838 SG CYS A 58 -12.472 -7.328 -2.413 1.00 0.00 S ATOM 0 H CYS A 58 -11.063 -9.669 -0.421 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.331 -6.840 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.142 -9.040 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.789 -7.477 -0.404 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.530 -6.439 -2.298 1.00 0.00 H new ATOM 843 N ASP A 59 -11.838 -8.879 2.457 1.00 0.00 N ATOM 844 CA ASP A 59 -12.304 -9.091 3.822 1.00 0.00 C ATOM 845 C ASP A 59 -11.337 -8.474 4.828 1.00 0.00 C ATOM 846 O ASP A 59 -11.723 -8.136 5.948 1.00 0.00 O ATOM 847 CB ASP A 59 -12.467 -10.586 4.102 1.00 0.00 C ATOM 848 CG ASP A 59 -13.489 -10.863 5.188 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.368 -10.005 5.409 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.409 -11.940 5.815 1.00 0.00 O ATOM 0 H ASP A 59 -11.088 -9.505 2.165 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.272 -8.602 3.929 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.768 -11.094 3.186 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.505 -11.005 4.397 1.00 0.00 H new ATOM 855 N ILE A 60 -10.080 -8.333 4.422 1.00 0.00 N ATOM 856 CA ILE A 60 -9.059 -7.757 5.288 1.00 0.00 C ATOM 857 C ILE A 60 -9.303 -6.268 5.512 1.00 0.00 C ATOM 858 O ILE A 60 -9.436 -5.487 4.569 1.00 0.00 O ATOM 859 CB ILE A 60 -7.648 -7.952 4.702 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.354 -9.441 4.510 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.605 -7.312 5.606 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.227 -9.714 3.537 1.00 0.00 C ATOM 0 H ILE A 60 -9.744 -8.610 3.499 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.123 -8.281 6.242 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.604 -7.464 3.729 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.104 -9.881 5.475 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.257 -9.939 4.157 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.613 -7.459 5.178 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.807 -6.245 5.696 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.646 -7.774 6.593 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.074 -10.790 3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.482 -9.304 2.560 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.312 -9.245 3.899 1.00 0.00 H new ATOM 874 N PRO A 61 -9.361 -5.864 6.789 1.00 0.00 N ATOM 875 CA PRO A 61 -9.587 -4.465 7.167 1.00 0.00 C ATOM 876 C PRO A 61 -8.393 -3.576 6.838 1.00 0.00 C ATOM 877 O PRO A 61 -7.277 -4.062 6.657 1.00 0.00 O ATOM 878 CB PRO A 61 -9.798 -4.537 8.682 1.00 0.00 C ATOM 879 CG PRO A 61 -9.081 -5.772 9.106 1.00 0.00 C ATOM 880 CD PRO A 61 -9.211 -6.740 7.963 1.00 0.00 C ATOM 0 HA PRO A 61 -10.426 -4.027 6.626 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.396 -3.655 9.180 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.858 -4.589 8.932 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.034 -5.561 9.321 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.517 -6.183 10.017 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.333 -7.380 7.877 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.073 -7.396 8.088 1.00 0.00 H new ATOM 888 N GLU A 62 -8.636 -2.271 6.761 1.00 0.00 N ATOM 889 CA GLU A 62 -7.579 -1.315 6.452 1.00 0.00 C ATOM 890 C GLU A 62 -6.608 -1.181 7.622 1.00 0.00 C ATOM 891 O GLU A 62 -6.878 -1.658 8.723 1.00 0.00 O ATOM 892 CB GLU A 62 -8.179 0.051 6.114 1.00 0.00 C ATOM 893 CG GLU A 62 -9.115 0.026 4.917 1.00 0.00 C ATOM 894 CD GLU A 62 -10.030 1.234 4.866 1.00 0.00 C ATOM 895 OE1 GLU A 62 -9.595 2.286 4.353 1.00 0.00 O ATOM 896 OE2 GLU A 62 -11.181 1.126 5.338 1.00 0.00 O ATOM 0 H GLU A 62 -9.554 -1.852 6.908 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.030 -1.686 5.587 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.723 0.424 6.982 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.370 0.755 5.917 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.526 -0.018 4.001 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.719 -0.881 4.951 1.00 0.00 H new ATOM 903 N GLU A 63 -5.477 -0.528 7.372 1.00 0.00 N ATOM 904 CA GLU A 63 -4.465 -0.333 8.404 1.00 0.00 C ATOM 905 C GLU A 63 -4.579 1.058 9.021 1.00 0.00 C ATOM 906 O GLU A 63 -3.600 1.606 9.530 1.00 0.00 O ATOM 907 CB GLU A 63 -3.065 -0.531 7.821 1.00 0.00 C ATOM 908 CG GLU A 63 -2.808 0.282 6.563 1.00 0.00 C ATOM 909 CD GLU A 63 -1.332 0.401 6.236 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.813 -0.471 5.509 1.00 0.00 O ATOM 911 OE2 GLU A 63 -0.697 1.368 6.707 1.00 0.00 O ATOM 0 H GLU A 63 -5.239 -0.126 6.465 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.633 -1.074 9.186 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.325 -0.261 8.575 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.920 -1.588 7.596 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -3.326 -0.181 5.723 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -3.230 1.279 6.687 1.00 0.00 H new