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 -138:sc= 0.337 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.453 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.585 USER MOD Set 1.4: A 58 CYS SG : rot -23:sc= 0.666 USER MOD Set 2.1: A 33 CYS SG : rot 180:sc= 0.163 USER MOD Set 2.2: A 51 THR OG1 : rot 154:sc= 0.167 USER MOD Set 3.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 49 GLN : amide:sc= -0.688 K(o=-0.69,f=-3.4!) USER MOD Set 4.1: A 22 SER OG : rot -172:sc= 0.35 USER MOD Set 4.2: A 44 ASN : amide:sc= -0.17 K(o=0.18,f=-1.2) USER MOD Single : A 20 GLN : amide:sc= -0.161 K(o=-0.16,f=-1.4!) USER MOD Single : A 25 ASN : amide:sc= -0.0887 X(o=-0.089,f=-0.27) USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -0.0448 (180deg=-0.328) USER MOD Single : A 35 ASN : amide:sc= 0.257 X(o=0.26,f=-0.24) USER MOD Single : A 39 SER OG : rot 180:sc= -0.097 USER MOD Single : A 50 ASN : amide:sc= -0.933 X(o=-0.93,f=-1.4) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.772 X(o=-0.77,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.370 4.594 -3.053 1.00 0.00 N ATOM 193 CA VAL A 17 1.231 4.483 -3.956 1.00 0.00 C ATOM 194 C VAL A 17 0.124 3.634 -3.343 1.00 0.00 C ATOM 195 O VAL A 17 0.381 2.559 -2.801 1.00 0.00 O ATOM 196 CB VAL A 17 1.644 3.871 -5.308 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.579 4.810 -6.056 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.295 2.512 -5.100 1.00 0.00 C ATOM 0 HA VAL A 17 0.859 5.494 -4.122 1.00 0.00 H new ATOM 0 HB VAL A 17 0.748 3.731 -5.913 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.860 4.361 -7.009 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.074 5.759 -6.237 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.474 4.984 -5.459 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.581 2.094 -6.065 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.182 2.625 -4.477 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.589 1.842 -4.609 1.00 0.00 H new ATOM 208 N TRP A 18 -1.108 4.122 -3.434 1.00 0.00 N ATOM 209 CA TRP A 18 -2.256 3.407 -2.888 1.00 0.00 C ATOM 210 C TRP A 18 -3.292 3.133 -3.972 1.00 0.00 C ATOM 211 O TRP A 18 -3.306 3.793 -5.012 1.00 0.00 O ATOM 212 CB TRP A 18 -2.889 4.209 -1.751 1.00 0.00 C ATOM 213 CG TRP A 18 -1.944 4.484 -0.620 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.903 5.367 -0.618 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.955 3.870 0.674 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.265 5.339 0.598 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.891 4.430 1.409 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.760 2.905 1.283 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.614 4.053 2.720 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.483 2.532 2.585 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.418 3.105 3.292 1.00 0.00 C ATOM 0 H TRP A 18 -1.338 5.010 -3.881 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.905 2.452 -2.497 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.258 5.156 -2.145 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.753 3.665 -1.369 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.622 5.995 -1.450 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.544 5.904 0.855 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.584 2.458 0.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.207 4.493 3.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.098 1.786 3.066 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.228 2.792 4.308 1.00 0.00 H new ATOM 232 N VAL A 19 -4.159 2.157 -3.724 1.00 0.00 N ATOM 233 CA VAL A 19 -5.201 1.797 -4.679 1.00 0.00 C ATOM 234 C VAL A 19 -6.507 1.463 -3.967 1.00 0.00 C ATOM 235 O VAL A 19 -6.556 0.560 -3.133 1.00 0.00 O ATOM 236 CB VAL A 19 -4.778 0.595 -5.544 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.757 1.022 -6.588 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.225 -0.521 -4.671 1.00 0.00 C ATOM 0 H VAL A 19 -4.161 1.601 -2.869 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.353 2.663 -5.323 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.658 0.216 -6.064 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.470 0.160 -7.190 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.193 1.785 -7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.876 1.427 -6.091 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.931 -1.362 -5.299 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.357 -0.157 -4.122 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.991 -0.845 -3.966 1.00 0.00 H new ATOM 248 N GLN A 20 -7.562 2.197 -4.304 1.00 0.00 N ATOM 249 CA GLN A 20 -8.870 1.978 -3.697 1.00 0.00 C ATOM 250 C GLN A 20 -9.632 0.878 -4.428 1.00 0.00 C ATOM 251 O GLN A 20 -9.732 0.887 -5.656 1.00 0.00 O ATOM 252 CB GLN A 20 -9.684 3.273 -3.708 1.00 0.00 C ATOM 253 CG GLN A 20 -10.794 3.302 -2.669 1.00 0.00 C ATOM 254 CD GLN A 20 -11.930 4.229 -3.055 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.233 4.399 -4.237 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.565 4.834 -2.059 1.00 0.00 N ATOM 0 H GLN A 20 -7.537 2.948 -4.994 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.716 1.663 -2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.014 4.115 -3.535 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.120 3.410 -4.698 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.184 2.294 -2.531 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.382 3.618 -1.711 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.280 4.664 -1.094 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.338 5.469 -2.258 1.00 0.00 H new ATOM 265 N CYS A 21 -10.168 -0.070 -3.667 1.00 0.00 N ATOM 266 CA CYS A 21 -10.921 -1.179 -4.241 1.00 0.00 C ATOM 267 C CYS A 21 -12.004 -0.668 -5.188 1.00 0.00 C ATOM 268 O CYS A 21 -12.440 0.479 -5.088 1.00 0.00 O ATOM 269 CB CYS A 21 -11.554 -2.022 -3.132 1.00 0.00 C ATOM 270 SG CYS A 21 -12.125 -3.663 -3.680 1.00 0.00 S ATOM 0 H CYS A 21 -10.095 -0.093 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.229 -1.800 -4.809 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.828 -2.151 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.399 -1.476 -2.713 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.280 -3.922 -3.143 1.00 0.00 H new ATOM 275 N SER A 22 -12.434 -1.529 -6.105 1.00 0.00 N ATOM 276 CA SER A 22 -13.463 -1.164 -7.072 1.00 0.00 C ATOM 277 C SER A 22 -14.855 -1.322 -6.469 1.00 0.00 C ATOM 278 O SER A 22 -15.794 -0.627 -6.857 1.00 0.00 O ATOM 279 CB SER A 22 -13.339 -2.027 -8.330 1.00 0.00 C ATOM 280 OG SER A 22 -14.567 -2.079 -9.035 1.00 0.00 O ATOM 0 H SER A 22 -12.086 -2.483 -6.199 1.00 0.00 H new ATOM 0 HA SER A 22 -13.319 -0.118 -7.342 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.561 -1.622 -8.977 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.031 -3.036 -8.054 1.00 0.00 H new ATOM 0 HG SER A 22 -14.499 -2.731 -9.763 1.00 0.00 H new ATOM 286 N PHE A 23 -14.980 -2.241 -5.517 1.00 0.00 N ATOM 287 CA PHE A 23 -16.258 -2.492 -4.860 1.00 0.00 C ATOM 288 C PHE A 23 -16.593 -1.372 -3.879 1.00 0.00 C ATOM 289 O PHE A 23 -15.721 -0.810 -3.217 1.00 0.00 O ATOM 290 CB PHE A 23 -16.223 -3.834 -4.127 1.00 0.00 C ATOM 291 CG PHE A 23 -16.026 -5.011 -5.039 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.978 -5.331 -5.994 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.888 -5.796 -4.944 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.800 -6.413 -6.834 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.704 -6.879 -5.782 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.661 -7.188 -6.729 1.00 0.00 C ATOM 0 H PHE A 23 -14.212 -2.824 -5.183 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.033 -2.525 -5.626 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.419 -3.816 -3.391 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.155 -3.963 -3.577 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.869 -4.727 -6.082 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.136 -5.558 -4.206 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.551 -6.653 -7.572 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.813 -7.483 -5.697 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.519 -8.033 -7.386 1.00 0.00 H new ATOM 306 N PRO A 24 -17.889 -1.040 -3.782 1.00 0.00 N ATOM 307 CA PRO A 24 -18.371 0.015 -2.885 1.00 0.00 C ATOM 308 C PRO A 24 -18.262 -0.379 -1.416 1.00 0.00 C ATOM 309 O PRO A 24 -17.756 0.385 -0.595 1.00 0.00 O ATOM 310 CB PRO A 24 -19.839 0.179 -3.287 1.00 0.00 C ATOM 311 CG PRO A 24 -20.221 -1.138 -3.871 1.00 0.00 C ATOM 312 CD PRO A 24 -18.984 -1.668 -4.541 1.00 0.00 C ATOM 0 HA PRO A 24 -17.785 0.929 -2.978 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.460 0.425 -2.426 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.964 0.984 -4.011 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.569 -1.822 -3.097 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.035 -1.026 -4.587 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.935 -2.756 -4.491 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.950 -1.395 -5.596 1.00 0.00 H new ATOM 320 N ASN A 25 -18.740 -1.576 -1.092 1.00 0.00 N ATOM 321 CA ASN A 25 -18.695 -2.071 0.279 1.00 0.00 C ATOM 322 C ASN A 25 -17.265 -2.073 0.811 1.00 0.00 C ATOM 323 O ASN A 25 -17.040 -2.013 2.020 1.00 0.00 O ATOM 324 CB ASN A 25 -19.280 -3.483 0.353 1.00 0.00 C ATOM 325 CG ASN A 25 -18.298 -4.541 -0.111 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.504 -5.055 0.677 1.00 0.00 O ATOM 327 ND2 ASN A 25 -18.347 -4.871 -1.396 1.00 0.00 N ATOM 0 H ASN A 25 -19.163 -2.221 -1.760 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.293 -1.403 0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.581 -3.695 1.379 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.180 -3.533 -0.260 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -17.710 -5.577 -1.766 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -19.022 -4.419 -2.013 1.00 0.00 H new ATOM 334 N CYS A 26 -16.301 -2.141 -0.101 1.00 0.00 N ATOM 335 CA CYS A 26 -14.892 -2.151 0.274 1.00 0.00 C ATOM 336 C CYS A 26 -14.358 -0.729 0.420 1.00 0.00 C ATOM 337 O CYS A 26 -14.167 -0.237 1.531 1.00 0.00 O ATOM 338 CB CYS A 26 -14.070 -2.911 -0.768 1.00 0.00 C ATOM 339 SG CYS A 26 -13.470 -4.535 -0.202 1.00 0.00 S ATOM 0 H CYS A 26 -16.470 -2.190 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.802 -2.655 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.677 -3.052 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.215 -2.300 -1.056 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.181 -5.274 -1.232 1.00 0.00 H new ATOM 344 N GLY A 27 -14.121 -0.073 -0.712 1.00 0.00 N ATOM 345 CA GLY A 27 -13.612 1.286 -0.689 1.00 0.00 C ATOM 346 C GLY A 27 -12.380 1.429 0.182 1.00 0.00 C ATOM 347 O GLY A 27 -12.116 2.502 0.726 1.00 0.00 O ATOM 0 H GLY A 27 -14.272 -0.458 -1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.373 1.598 -1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.391 1.956 -0.325 1.00 0.00 H new ATOM 351 N LYS A 28 -11.624 0.345 0.317 1.00 0.00 N ATOM 352 CA LYS A 28 -10.413 0.353 1.129 1.00 0.00 C ATOM 353 C LYS A 28 -9.183 0.624 0.269 1.00 0.00 C ATOM 354 O LYS A 28 -9.113 0.195 -0.883 1.00 0.00 O ATOM 355 CB LYS A 28 -10.254 -0.983 1.858 1.00 0.00 C ATOM 356 CG LYS A 28 -11.403 -1.303 2.799 1.00 0.00 C ATOM 357 CD LYS A 28 -11.159 -2.596 3.558 1.00 0.00 C ATOM 358 CE LYS A 28 -12.286 -2.890 4.536 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.615 -2.904 3.863 1.00 0.00 N ATOM 0 H LYS A 28 -11.829 -0.551 -0.126 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.504 1.153 1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.166 -1.781 1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.324 -0.969 2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.534 -0.484 3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.329 -1.384 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.064 -3.421 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.215 -2.529 4.099 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.110 -3.854 5.013 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.287 -2.139 5.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.323 -3.318 4.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.893 -1.931 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.558 -3.472 2.994 1.00 0.00 H new ATOM 373 N TRP A 29 -8.215 1.336 0.835 1.00 0.00 N ATOM 374 CA TRP A 29 -6.987 1.662 0.120 1.00 0.00 C ATOM 375 C TRP A 29 -5.887 0.656 0.440 1.00 0.00 C ATOM 376 O TRP A 29 -5.260 0.723 1.497 1.00 0.00 O ATOM 377 CB TRP A 29 -6.523 3.074 0.478 1.00 0.00 C ATOM 378 CG TRP A 29 -7.396 4.150 -0.094 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.470 4.741 0.508 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.271 4.760 -1.383 1.00 0.00 C ATOM 381 NE1 TRP A 29 -9.020 5.682 -0.329 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.302 5.713 -1.495 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.387 4.595 -2.453 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.471 6.495 -2.634 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.557 5.372 -3.583 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.592 6.313 -3.666 1.00 0.00 C ATOM 0 H TRP A 29 -8.257 1.699 1.787 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.196 1.616 -0.949 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.497 3.176 1.563 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.503 3.215 0.120 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.834 4.504 1.497 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.831 6.263 -0.116 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.586 3.873 -2.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.268 7.220 -2.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.881 5.252 -4.416 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.698 6.906 -4.562 1.00 0.00 H new ATOM 397 N ARG A 30 -5.658 -0.277 -0.479 1.00 0.00 N ATOM 398 CA ARG A 30 -4.634 -1.297 -0.294 1.00 0.00 C ATOM 399 C ARG A 30 -3.249 -0.742 -0.611 1.00 0.00 C ATOM 400 O ARG A 30 -3.050 -0.091 -1.637 1.00 0.00 O ATOM 401 CB ARG A 30 -4.924 -2.509 -1.181 1.00 0.00 C ATOM 402 CG ARG A 30 -6.299 -3.117 -0.951 1.00 0.00 C ATOM 403 CD ARG A 30 -6.345 -3.916 0.342 1.00 0.00 C ATOM 404 NE ARG A 30 -6.867 -3.127 1.455 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.376 -3.662 2.560 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.430 -4.979 2.699 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.831 -2.878 3.528 1.00 0.00 N ATOM 0 H ARG A 30 -6.168 -0.347 -1.359 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.652 -1.607 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.837 -2.213 -2.226 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.165 -3.270 -1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.047 -2.325 -0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.557 -3.764 -1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.968 -4.799 0.200 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.343 -4.268 0.586 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.839 -2.110 1.380 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.080 -5.585 1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.821 -5.387 3.548 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.790 -1.864 3.425 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.222 -3.289 4.376 1.00 0.00 H new ATOM 421 N ARG A 31 -2.294 -1.003 0.276 1.00 0.00 N ATOM 422 CA ARG A 31 -0.928 -0.528 0.091 1.00 0.00 C ATOM 423 C ARG A 31 -0.183 -1.394 -0.920 1.00 0.00 C ATOM 424 O ARG A 31 -0.279 -2.622 -0.892 1.00 0.00 O ATOM 425 CB ARG A 31 -0.181 -0.527 1.426 1.00 0.00 C ATOM 426 CG ARG A 31 1.245 -0.012 1.325 1.00 0.00 C ATOM 427 CD ARG A 31 1.293 1.508 1.372 1.00 0.00 C ATOM 428 NE ARG A 31 2.645 2.005 1.617 1.00 0.00 N ATOM 429 CZ ARG A 31 3.267 1.898 2.786 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.662 1.313 3.811 1.00 0.00 N ATOM 431 NH2 ARG A 31 4.496 2.375 2.931 1.00 0.00 N ATOM 0 H ARG A 31 -2.441 -1.541 1.130 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.973 0.491 -0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.730 0.087 2.140 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.165 -1.541 1.824 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.840 -0.421 2.142 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.695 -0.363 0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.923 1.912 0.429 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.627 1.868 2.156 1.00 0.00 H new ATOM 0 HE ARG A 31 3.138 2.459 0.848 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.717 0.944 3.703 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.141 1.232 4.708 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.965 2.825 2.144 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.973 2.292 3.829 1.00 0.00 H new ATOM 445 N LEU A 32 0.558 -0.747 -1.813 1.00 0.00 N ATOM 446 CA LEU A 32 1.319 -1.458 -2.834 1.00 0.00 C ATOM 447 C LEU A 32 2.819 -1.292 -2.610 1.00 0.00 C ATOM 448 O LEU A 32 3.246 -0.532 -1.740 1.00 0.00 O ATOM 449 CB LEU A 32 0.941 -0.949 -4.227 1.00 0.00 C ATOM 450 CG LEU A 32 -0.391 -1.450 -4.785 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.897 -0.519 -5.876 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.247 -2.869 -5.317 1.00 0.00 C ATOM 0 H LEU A 32 0.648 0.268 -1.851 1.00 0.00 H new ATOM 0 HA LEU A 32 1.074 -2.518 -2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.914 0.140 -4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.732 -1.230 -4.922 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.121 -1.459 -3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.846 -0.892 -6.261 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.040 0.480 -5.464 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.168 -0.477 -6.685 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.205 -3.209 -5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.498 -2.886 -6.112 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.069 -3.530 -4.510 1.00 0.00 H new ATOM 464 N CYS A 33 3.612 -2.005 -3.401 1.00 0.00 N ATOM 465 CA CYS A 33 5.065 -1.936 -3.289 1.00 0.00 C ATOM 466 C CYS A 33 5.561 -0.512 -3.515 1.00 0.00 C ATOM 467 O CYS A 33 6.038 0.145 -2.591 1.00 0.00 O ATOM 468 CB CYS A 33 5.720 -2.883 -4.296 1.00 0.00 C ATOM 469 SG CYS A 33 5.512 -4.636 -3.905 1.00 0.00 S ATOM 0 H CYS A 33 3.274 -2.637 -4.127 1.00 0.00 H new ATOM 0 HA CYS A 33 5.342 -2.242 -2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.303 -2.690 -5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.785 -2.658 -4.350 1.00 0.00 H new ATOM 0 HG CYS A 33 6.098 -5.356 -4.815 1.00 0.00 H new ATOM 475 N GLY A 34 5.445 -0.039 -4.753 1.00 0.00 N ATOM 476 CA GLY A 34 5.887 1.304 -5.079 1.00 0.00 C ATOM 477 C GLY A 34 6.028 1.521 -6.573 1.00 0.00 C ATOM 478 O GLY A 34 5.938 2.650 -7.053 1.00 0.00 O ATOM 0 H GLY A 34 5.053 -0.563 -5.536 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.176 2.025 -4.676 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.845 1.496 -4.595 1.00 0.00 H new ATOM 482 N ASN A 35 6.251 0.437 -7.309 1.00 0.00 N ATOM 483 CA ASN A 35 6.407 0.515 -8.757 1.00 0.00 C ATOM 484 C ASN A 35 5.077 0.267 -9.461 1.00 0.00 C ATOM 485 O ASN A 35 5.019 -0.437 -10.470 1.00 0.00 O ATOM 486 CB ASN A 35 7.447 -0.500 -9.234 1.00 0.00 C ATOM 487 CG ASN A 35 7.215 -1.882 -8.653 1.00 0.00 C ATOM 488 OD1 ASN A 35 7.942 -2.324 -7.764 1.00 0.00 O ATOM 489 ND2 ASN A 35 6.196 -2.571 -9.155 1.00 0.00 N ATOM 0 H ASN A 35 6.328 -0.506 -6.927 1.00 0.00 H new ATOM 0 HA ASN A 35 6.748 1.519 -9.007 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.422 -0.557 -10.322 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.443 -0.154 -8.956 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.990 -3.506 -8.804 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.619 -2.165 -9.892 1.00 0.00 H new ATOM 496 N ILE A 36 4.011 0.850 -8.923 1.00 0.00 N ATOM 497 CA ILE A 36 2.682 0.694 -9.501 1.00 0.00 C ATOM 498 C ILE A 36 1.996 2.045 -9.677 1.00 0.00 C ATOM 499 O ILE A 36 2.163 2.948 -8.857 1.00 0.00 O ATOM 500 CB ILE A 36 1.792 -0.211 -8.630 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.425 -1.596 -8.482 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.398 -0.321 -9.231 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.356 -1.711 -7.296 1.00 0.00 C ATOM 0 H ILE A 36 4.042 1.435 -8.088 1.00 0.00 H new ATOM 0 HA ILE A 36 2.816 0.228 -10.477 1.00 0.00 H new ATOM 0 HB ILE A 36 1.705 0.236 -7.640 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.634 -2.340 -8.386 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.977 -1.833 -9.391 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.219 -0.964 -8.604 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.053 0.670 -9.289 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.466 -0.748 -10.232 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.768 -2.719 -7.253 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.168 -0.991 -7.400 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.804 -1.506 -6.379 1.00 0.00 H new ATOM 515 N ASP A 37 1.224 2.175 -10.750 1.00 0.00 N ATOM 516 CA ASP A 37 0.510 3.415 -11.032 1.00 0.00 C ATOM 517 C ASP A 37 -0.935 3.131 -11.431 1.00 0.00 C ATOM 518 O ASP A 37 -1.256 2.082 -11.990 1.00 0.00 O ATOM 519 CB ASP A 37 1.216 4.193 -12.143 1.00 0.00 C ATOM 520 CG ASP A 37 1.665 5.569 -11.691 1.00 0.00 C ATOM 521 OD1 ASP A 37 2.176 5.684 -10.557 1.00 0.00 O ATOM 522 OD2 ASP A 37 1.507 6.530 -12.472 1.00 0.00 O ATOM 0 H ASP A 37 1.077 1.437 -11.439 1.00 0.00 H new ATOM 0 HA ASP A 37 0.505 4.018 -10.124 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.081 3.626 -12.486 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.544 4.295 -12.995 1.00 0.00 H new ATOM 527 N PRO A 38 -1.829 4.087 -11.138 1.00 0.00 N ATOM 528 CA PRO A 38 -3.254 3.963 -11.457 1.00 0.00 C ATOM 529 C PRO A 38 -3.521 4.036 -12.956 1.00 0.00 C ATOM 530 O PRO A 38 -4.512 3.495 -13.447 1.00 0.00 O ATOM 531 CB PRO A 38 -3.883 5.161 -10.742 1.00 0.00 C ATOM 532 CG PRO A 38 -2.782 6.159 -10.635 1.00 0.00 C ATOM 533 CD PRO A 38 -1.517 5.363 -10.473 1.00 0.00 C ATOM 0 HA PRO A 38 -3.660 3.001 -11.143 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.726 5.561 -11.306 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.261 4.881 -9.759 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.737 6.787 -11.525 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.938 6.822 -9.784 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.666 5.861 -10.938 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.266 5.218 -9.422 1.00 0.00 H new ATOM 541 N SER A 39 -2.631 4.709 -13.679 1.00 0.00 N ATOM 542 CA SER A 39 -2.773 4.855 -15.123 1.00 0.00 C ATOM 543 C SER A 39 -2.638 3.506 -15.822 1.00 0.00 C ATOM 544 O SER A 39 -3.398 3.188 -16.736 1.00 0.00 O ATOM 545 CB SER A 39 -1.725 5.830 -15.663 1.00 0.00 C ATOM 546 OG SER A 39 -0.646 5.137 -16.266 1.00 0.00 O ATOM 0 H SER A 39 -1.804 5.161 -13.288 1.00 0.00 H new ATOM 0 HA SER A 39 -3.768 5.252 -15.327 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.186 6.497 -16.392 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.352 6.454 -14.851 1.00 0.00 H new ATOM 0 HG SER A 39 0.009 5.783 -16.605 1.00 0.00 H new ATOM 552 N VAL A 40 -1.662 2.716 -15.385 1.00 0.00 N ATOM 553 CA VAL A 40 -1.426 1.400 -15.967 1.00 0.00 C ATOM 554 C VAL A 40 -2.331 0.349 -15.334 1.00 0.00 C ATOM 555 O VAL A 40 -2.579 -0.706 -15.920 1.00 0.00 O ATOM 556 CB VAL A 40 0.043 0.967 -15.797 1.00 0.00 C ATOM 557 CG1 VAL A 40 0.958 1.841 -16.640 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.446 1.016 -14.331 1.00 0.00 C ATOM 0 H VAL A 40 -1.022 2.964 -14.630 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.654 1.478 -17.030 1.00 0.00 H new ATOM 0 HB VAL A 40 0.143 -0.062 -16.143 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.991 1.520 -16.507 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.682 1.750 -17.691 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.858 2.880 -16.328 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.486 0.707 -14.229 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.331 2.033 -13.956 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.190 0.343 -13.756 1.00 0.00 H new ATOM 568 N LEU A 41 -2.822 0.643 -14.136 1.00 0.00 N ATOM 569 CA LEU A 41 -3.701 -0.277 -13.422 1.00 0.00 C ATOM 570 C LEU A 41 -5.055 -0.384 -14.116 1.00 0.00 C ATOM 571 O LEU A 41 -5.497 0.529 -14.813 1.00 0.00 O ATOM 572 CB LEU A 41 -3.891 0.186 -11.976 1.00 0.00 C ATOM 573 CG LEU A 41 -2.795 -0.223 -10.992 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.819 0.673 -9.763 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.955 -1.683 -10.592 1.00 0.00 C ATOM 0 H LEU A 41 -2.627 1.511 -13.638 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.234 -1.262 -13.423 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.969 1.273 -11.971 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.842 -0.204 -11.613 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.830 -0.105 -11.484 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.032 0.367 -9.074 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.655 1.708 -10.064 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.787 0.587 -9.269 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.166 -1.957 -9.891 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.927 -1.826 -10.119 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.887 -2.313 -11.479 1.00 0.00 H new ATOM 587 N PRO A 42 -5.732 -1.525 -13.919 1.00 0.00 N ATOM 588 CA PRO A 42 -7.048 -1.777 -14.515 1.00 0.00 C ATOM 589 C PRO A 42 -8.139 -0.909 -13.900 1.00 0.00 C ATOM 590 O PRO A 42 -8.027 -0.473 -12.754 1.00 0.00 O ATOM 591 CB PRO A 42 -7.301 -3.255 -14.204 1.00 0.00 C ATOM 592 CG PRO A 42 -6.485 -3.531 -12.988 1.00 0.00 C ATOM 593 CD PRO A 42 -5.267 -2.656 -13.100 1.00 0.00 C ATOM 0 HA PRO A 42 -7.065 -1.542 -15.579 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.359 -3.446 -14.023 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.000 -3.892 -15.036 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.046 -3.304 -12.082 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.206 -4.583 -12.936 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.918 -2.326 -12.121 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.438 -3.181 -13.574 1.00 0.00 H new ATOM 601 N ASP A 43 -9.195 -0.662 -14.667 1.00 0.00 N ATOM 602 CA ASP A 43 -10.309 0.154 -14.196 1.00 0.00 C ATOM 603 C ASP A 43 -11.114 -0.587 -13.134 1.00 0.00 C ATOM 604 O ASP A 43 -11.782 0.029 -12.305 1.00 0.00 O ATOM 605 CB ASP A 43 -11.216 0.540 -15.365 1.00 0.00 C ATOM 606 CG ASP A 43 -10.462 1.242 -16.477 1.00 0.00 C ATOM 607 OD1 ASP A 43 -9.481 1.953 -16.172 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.851 1.081 -17.652 1.00 0.00 O ATOM 0 H ASP A 43 -9.303 -1.015 -15.618 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.900 1.060 -13.749 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.692 -0.356 -15.763 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.012 1.190 -15.003 1.00 0.00 H new ATOM 613 N ASN A 44 -11.046 -1.914 -13.166 1.00 0.00 N ATOM 614 CA ASN A 44 -11.771 -2.740 -12.207 1.00 0.00 C ATOM 615 C ASN A 44 -10.806 -3.453 -11.265 1.00 0.00 C ATOM 616 O ASN A 44 -10.767 -4.683 -11.214 1.00 0.00 O ATOM 617 CB ASN A 44 -12.639 -3.766 -12.938 1.00 0.00 C ATOM 618 CG ASN A 44 -13.457 -4.616 -11.985 1.00 0.00 C ATOM 619 OD1 ASN A 44 -14.351 -4.116 -11.302 1.00 0.00 O ATOM 620 ND2 ASN A 44 -13.154 -5.908 -11.936 1.00 0.00 N ATOM 0 H ASN A 44 -10.496 -2.440 -13.845 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.413 -2.087 -11.616 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.309 -3.248 -13.624 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -12.002 -4.413 -13.541 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -13.671 -6.530 -11.314 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.405 -6.279 -12.521 1.00 0.00 H new ATOM 627 N TRP A 45 -10.030 -2.674 -10.521 1.00 0.00 N ATOM 628 CA TRP A 45 -9.065 -3.231 -9.579 1.00 0.00 C ATOM 629 C TRP A 45 -9.710 -3.476 -8.220 1.00 0.00 C ATOM 630 O TRP A 45 -10.573 -2.714 -7.786 1.00 0.00 O ATOM 631 CB TRP A 45 -7.868 -2.291 -9.428 1.00 0.00 C ATOM 632 CG TRP A 45 -6.751 -2.877 -8.618 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.613 -3.463 -9.095 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.667 -2.935 -7.190 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.827 -3.881 -8.049 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.450 -3.568 -6.870 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.499 -2.511 -6.151 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.050 -3.789 -5.555 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.101 -2.731 -4.846 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.884 -3.364 -4.557 1.00 0.00 C ATOM 0 H TRP A 45 -10.050 -1.655 -10.551 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.720 -4.187 -9.973 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.492 -2.031 -10.418 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.200 -1.364 -8.960 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.368 -3.580 -10.140 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.925 -4.349 -8.136 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.437 -2.020 -6.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.114 -4.279 -5.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.738 -2.410 -4.035 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.599 -3.519 -3.527 1.00 0.00 H new ATOM 651 N SER A 46 -9.284 -4.544 -7.552 1.00 0.00 N ATOM 652 CA SER A 46 -9.824 -4.891 -6.242 1.00 0.00 C ATOM 653 C SER A 46 -8.715 -5.359 -5.305 1.00 0.00 C ATOM 654 O SER A 46 -7.553 -5.464 -5.701 1.00 0.00 O ATOM 655 CB SER A 46 -10.887 -5.982 -6.378 1.00 0.00 C ATOM 656 OG SER A 46 -10.480 -6.978 -7.300 1.00 0.00 O ATOM 0 H SER A 46 -8.567 -5.183 -7.896 1.00 0.00 H new ATOM 0 HA SER A 46 -10.283 -3.998 -5.817 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.073 -6.437 -5.405 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.827 -5.539 -6.707 1.00 0.00 H new ATOM 0 HG SER A 46 -11.176 -7.665 -7.368 1.00 0.00 H new ATOM 662 N CYS A 47 -9.081 -5.639 -4.058 1.00 0.00 N ATOM 663 CA CYS A 47 -8.119 -6.095 -3.062 1.00 0.00 C ATOM 664 C CYS A 47 -7.445 -7.389 -3.510 1.00 0.00 C ATOM 665 O CYS A 47 -6.294 -7.654 -3.161 1.00 0.00 O ATOM 666 CB CYS A 47 -8.812 -6.308 -1.715 1.00 0.00 C ATOM 667 SG CYS A 47 -9.775 -4.874 -1.139 1.00 0.00 S ATOM 0 H CYS A 47 -10.038 -5.558 -3.714 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.354 -5.326 -2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.475 -7.170 -1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.059 -6.551 -0.965 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.586 -4.490 -2.080 1.00 0.00 H new ATOM 672 N ASP A 48 -8.169 -8.189 -4.285 1.00 0.00 N ATOM 673 CA ASP A 48 -7.641 -9.455 -4.782 1.00 0.00 C ATOM 674 C ASP A 48 -6.473 -9.220 -5.734 1.00 0.00 C ATOM 675 O ASP A 48 -5.694 -10.130 -6.012 1.00 0.00 O ATOM 676 CB ASP A 48 -8.741 -10.248 -5.489 1.00 0.00 C ATOM 677 CG ASP A 48 -8.214 -11.507 -6.148 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.890 -12.468 -5.419 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.126 -11.533 -7.393 1.00 0.00 O ATOM 0 H ASP A 48 -9.123 -7.984 -4.583 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.281 -10.030 -3.929 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.513 -10.515 -4.768 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.213 -9.617 -6.242 1.00 0.00 H new ATOM 684 N GLN A 49 -6.360 -7.992 -6.232 1.00 0.00 N ATOM 685 CA GLN A 49 -5.288 -7.639 -7.155 1.00 0.00 C ATOM 686 C GLN A 49 -4.156 -6.923 -6.426 1.00 0.00 C ATOM 687 O GLN A 49 -3.423 -6.134 -7.021 1.00 0.00 O ATOM 688 CB GLN A 49 -5.827 -6.753 -8.280 1.00 0.00 C ATOM 689 CG GLN A 49 -6.704 -7.496 -9.273 1.00 0.00 C ATOM 690 CD GLN A 49 -7.369 -6.570 -10.273 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.698 -5.814 -10.977 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.694 -6.625 -10.342 1.00 0.00 N ATOM 0 H GLN A 49 -6.997 -7.226 -6.012 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.894 -8.560 -7.584 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.400 -5.935 -7.844 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.988 -6.306 -8.813 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.100 -8.229 -9.808 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.471 -8.050 -8.731 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.210 -7.266 -9.740 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.196 -6.026 -10.997 1.00 0.00 H new ATOM 701 N ASN A 50 -4.019 -7.205 -5.134 1.00 0.00 N ATOM 702 CA ASN A 50 -2.976 -6.587 -4.324 1.00 0.00 C ATOM 703 C ASN A 50 -1.719 -7.451 -4.304 1.00 0.00 C ATOM 704 O ASN A 50 -1.775 -8.655 -4.559 1.00 0.00 O ATOM 705 CB ASN A 50 -3.477 -6.364 -2.895 1.00 0.00 C ATOM 706 CG ASN A 50 -2.806 -5.180 -2.226 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.676 -4.109 -2.818 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.375 -5.369 -0.984 1.00 0.00 N ATOM 0 H ASN A 50 -4.617 -7.857 -4.626 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.727 -5.624 -4.770 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.555 -6.206 -2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.296 -7.262 -2.305 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.915 -4.609 -0.483 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.504 -6.274 -0.532 1.00 0.00 H new ATOM 715 N THR A 51 -0.584 -6.829 -4.000 1.00 0.00 N ATOM 716 CA THR A 51 0.687 -7.540 -3.947 1.00 0.00 C ATOM 717 C THR A 51 1.014 -7.977 -2.524 1.00 0.00 C ATOM 718 O THR A 51 1.791 -8.908 -2.314 1.00 0.00 O ATOM 719 CB THR A 51 1.840 -6.669 -4.482 1.00 0.00 C ATOM 720 OG1 THR A 51 2.084 -5.577 -3.589 1.00 0.00 O ATOM 721 CG2 THR A 51 1.515 -6.134 -5.869 1.00 0.00 C ATOM 0 H THR A 51 -0.519 -5.834 -3.787 1.00 0.00 H new ATOM 0 HA THR A 51 0.583 -8.421 -4.580 1.00 0.00 H new ATOM 0 HB THR A 51 2.734 -7.289 -4.549 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.018 -5.292 -3.669 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.343 -5.522 -6.226 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.359 -6.968 -6.553 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.610 -5.528 -5.822 1.00 0.00 H new ATOM 729 N ASP A 52 0.416 -7.300 -1.550 1.00 0.00 N ATOM 730 CA ASP A 52 0.642 -7.621 -0.145 1.00 0.00 C ATOM 731 C ASP A 52 -0.379 -8.639 0.351 1.00 0.00 C ATOM 732 O ASP A 52 -1.559 -8.325 0.509 1.00 0.00 O ATOM 733 CB ASP A 52 0.572 -6.353 0.707 1.00 0.00 C ATOM 734 CG ASP A 52 1.219 -6.532 2.066 1.00 0.00 C ATOM 735 OD1 ASP A 52 2.201 -7.298 2.159 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.742 -5.909 3.038 1.00 0.00 O ATOM 0 H ASP A 52 -0.229 -6.526 -1.707 1.00 0.00 H new ATOM 0 HA ASP A 52 1.637 -8.057 -0.053 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.064 -5.536 0.179 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.471 -6.065 0.839 1.00 0.00 H new ATOM 741 N VAL A 53 0.083 -9.862 0.595 1.00 0.00 N ATOM 742 CA VAL A 53 -0.790 -10.927 1.073 1.00 0.00 C ATOM 743 C VAL A 53 -1.512 -10.514 2.351 1.00 0.00 C ATOM 744 O VAL A 53 -2.588 -11.026 2.660 1.00 0.00 O ATOM 745 CB VAL A 53 -0.001 -12.223 1.339 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.703 -12.689 0.073 1.00 0.00 C ATOM 747 CG2 VAL A 53 0.997 -12.016 2.468 1.00 0.00 C ATOM 0 H VAL A 53 1.057 -10.139 0.469 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.523 -11.111 0.288 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.703 -13.000 1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.255 -13.606 0.280 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.036 -12.879 -0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.395 -11.917 -0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.546 -12.941 2.643 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.696 -11.225 2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.465 -11.733 3.376 1.00 0.00 H new ATOM 757 N GLN A 54 -0.913 -9.585 3.088 1.00 0.00 N ATOM 758 CA GLN A 54 -1.500 -9.103 4.333 1.00 0.00 C ATOM 759 C GLN A 54 -2.789 -8.334 4.066 1.00 0.00 C ATOM 760 O GLN A 54 -3.638 -8.198 4.948 1.00 0.00 O ATOM 761 CB GLN A 54 -0.505 -8.211 5.078 1.00 0.00 C ATOM 762 CG GLN A 54 0.873 -8.832 5.232 1.00 0.00 C ATOM 763 CD GLN A 54 1.585 -8.370 6.488 1.00 0.00 C ATOM 764 OE1 GLN A 54 2.128 -7.266 6.537 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.586 -9.215 7.513 1.00 0.00 N ATOM 0 H GLN A 54 -0.022 -9.151 2.845 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.737 -9.968 4.952 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.410 -7.264 4.546 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.904 -7.983 6.066 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.778 -9.918 5.252 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.480 -8.581 4.362 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.123 -10.120 7.428 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.049 -8.959 8.385 1.00 0.00 H new ATOM 774 N TYR A 55 -2.930 -7.832 2.844 1.00 0.00 N ATOM 775 CA TYR A 55 -4.115 -7.074 2.461 1.00 0.00 C ATOM 776 C TYR A 55 -4.476 -7.327 1.000 1.00 0.00 C ATOM 777 O TYR A 55 -4.628 -6.392 0.216 1.00 0.00 O ATOM 778 CB TYR A 55 -3.886 -5.579 2.689 1.00 0.00 C ATOM 779 CG TYR A 55 -3.548 -5.230 4.121 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.244 -5.326 4.591 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.533 -4.804 5.004 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.931 -5.009 5.899 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.229 -4.484 6.313 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.927 -4.588 6.755 1.00 0.00 C ATOM 785 OH TYR A 55 -2.620 -4.271 8.059 1.00 0.00 O ATOM 0 H TYR A 55 -2.238 -7.936 2.102 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.945 -7.407 3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.078 -5.241 2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.782 -5.033 2.393 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.462 -5.654 3.923 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.554 -4.722 4.661 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.912 -5.090 6.249 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.006 -4.154 6.986 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.434 -3.992 8.528 1.00 0.00 H new ATOM 795 N ASN A 56 -4.611 -8.600 0.643 1.00 0.00 N ATOM 796 CA ASN A 56 -4.953 -8.979 -0.723 1.00 0.00 C ATOM 797 C ASN A 56 -6.360 -9.566 -0.788 1.00 0.00 C ATOM 798 O ASN A 56 -6.689 -10.313 -1.710 1.00 0.00 O ATOM 799 CB ASN A 56 -3.940 -9.990 -1.263 1.00 0.00 C ATOM 800 CG ASN A 56 -4.269 -11.413 -0.854 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.862 -12.170 -1.623 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.885 -11.783 0.362 1.00 0.00 N ATOM 0 H ASN A 56 -4.489 -9.387 1.281 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.924 -8.082 -1.341 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.911 -9.925 -2.351 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.945 -9.732 -0.901 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.079 -12.728 0.693 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.396 -11.122 0.966 1.00 0.00 H new ATOM 809 N ARG A 57 -7.184 -9.224 0.196 1.00 0.00 N ATOM 810 CA ARG A 57 -8.555 -9.718 0.251 1.00 0.00 C ATOM 811 C ARG A 57 -9.533 -8.578 0.518 1.00 0.00 C ATOM 812 O ARG A 57 -9.165 -7.549 1.086 1.00 0.00 O ATOM 813 CB ARG A 57 -8.691 -10.786 1.337 1.00 0.00 C ATOM 814 CG ARG A 57 -7.743 -11.960 1.159 1.00 0.00 C ATOM 815 CD ARG A 57 -8.495 -13.238 0.822 1.00 0.00 C ATOM 816 NE ARG A 57 -7.612 -14.401 0.790 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.926 -15.546 0.195 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.096 -15.682 -0.414 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.069 -16.560 0.209 1.00 0.00 N ATOM 0 H ARG A 57 -6.927 -8.607 0.966 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.795 -10.160 -0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.510 -10.328 2.310 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.716 -11.156 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.030 -11.736 0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.167 -12.106 2.073 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.282 -13.401 1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.983 -13.127 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.704 -14.330 1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.758 -14.906 -0.426 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.334 -16.563 -0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.168 -16.460 0.677 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.311 -17.439 -0.248 1.00 0.00 H new ATOM 833 N CYS A 58 -10.782 -8.767 0.105 1.00 0.00 N ATOM 834 CA CYS A 58 -11.814 -7.755 0.298 1.00 0.00 C ATOM 835 C CYS A 58 -12.413 -7.850 1.698 1.00 0.00 C ATOM 836 O CYS A 58 -13.317 -7.092 2.050 1.00 0.00 O ATOM 837 CB CYS A 58 -12.915 -7.913 -0.752 1.00 0.00 C ATOM 838 SG CYS A 58 -12.470 -7.274 -2.399 1.00 0.00 S ATOM 0 H CYS A 58 -11.104 -9.613 -0.366 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.352 -6.774 0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.169 -8.969 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.810 -7.398 -0.404 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.526 -6.389 -2.280 1.00 0.00 H new ATOM 843 N ASP A 59 -11.903 -8.785 2.492 1.00 0.00 N ATOM 844 CA ASP A 59 -12.386 -8.979 3.854 1.00 0.00 C ATOM 845 C ASP A 59 -11.423 -8.363 4.865 1.00 0.00 C ATOM 846 O ASP A 59 -11.811 -8.037 5.987 1.00 0.00 O ATOM 847 CB ASP A 59 -12.568 -10.469 4.146 1.00 0.00 C ATOM 848 CG ASP A 59 -13.663 -10.730 5.161 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.849 -10.719 4.770 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.335 -10.945 6.347 1.00 0.00 O ATOM 0 H ASP A 59 -11.155 -9.421 2.216 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.350 -8.479 3.946 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.804 -10.992 3.219 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.629 -10.881 4.515 1.00 0.00 H new ATOM 855 N ILE A 60 -10.167 -8.209 4.460 1.00 0.00 N ATOM 856 CA ILE A 60 -9.149 -7.633 5.330 1.00 0.00 C ATOM 857 C ILE A 60 -9.409 -6.150 5.572 1.00 0.00 C ATOM 858 O ILE A 60 -9.661 -5.379 4.646 1.00 0.00 O ATOM 859 CB ILE A 60 -7.738 -7.806 4.737 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.420 -9.290 4.545 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.702 -7.148 5.636 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.333 -9.548 3.525 1.00 0.00 C ATOM 0 H ILE A 60 -9.830 -8.475 3.535 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.203 -8.169 6.278 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.707 -7.319 3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.117 -9.715 5.502 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.327 -9.811 4.237 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.710 -7.279 5.204 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.921 -6.084 5.726 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.731 -7.609 6.623 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.160 -10.621 3.441 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.641 -9.153 2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.413 -9.056 3.841 1.00 0.00 H new ATOM 874 N PRO A 61 -9.344 -5.739 6.848 1.00 0.00 N ATOM 875 CA PRO A 61 -9.567 -4.345 7.242 1.00 0.00 C ATOM 876 C PRO A 61 -8.438 -3.426 6.786 1.00 0.00 C ATOM 877 O PRO A 61 -7.362 -3.890 6.410 1.00 0.00 O ATOM 878 CB PRO A 61 -9.617 -4.412 8.770 1.00 0.00 C ATOM 879 CG PRO A 61 -8.826 -5.625 9.122 1.00 0.00 C ATOM 880 CD PRO A 61 -9.048 -6.603 8.002 1.00 0.00 C ATOM 0 HA PRO A 61 -10.469 -3.933 6.790 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.189 -3.516 9.220 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.643 -4.490 9.130 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.768 -5.384 9.226 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.153 -6.042 10.075 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.167 -7.220 7.827 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.873 -7.281 8.218 1.00 0.00 H new ATOM 888 N GLU A 62 -8.692 -2.122 6.822 1.00 0.00 N ATOM 889 CA GLU A 62 -7.696 -1.139 6.412 1.00 0.00 C ATOM 890 C GLU A 62 -6.648 -0.938 7.502 1.00 0.00 C ATOM 891 O GLU A 62 -6.759 -1.496 8.594 1.00 0.00 O ATOM 892 CB GLU A 62 -8.369 0.196 6.084 1.00 0.00 C ATOM 893 CG GLU A 62 -9.222 0.155 4.827 1.00 0.00 C ATOM 894 CD GLU A 62 -10.070 1.400 4.657 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.142 1.480 5.293 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.661 2.296 3.889 1.00 0.00 O ATOM 0 H GLU A 62 -9.578 -1.722 7.131 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.198 -1.516 5.519 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.992 0.496 6.926 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.602 0.961 5.967 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.575 0.039 3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.871 -0.720 4.861 1.00 0.00 H new ATOM 903 N GLU A 63 -5.631 -0.139 7.197 1.00 0.00 N ATOM 904 CA GLU A 63 -4.562 0.134 8.151 1.00 0.00 C ATOM 905 C GLU A 63 -5.093 0.901 9.358 1.00 0.00 C ATOM 906 O GLU A 63 -5.976 1.750 9.231 1.00 0.00 O ATOM 907 CB GLU A 63 -3.440 0.930 7.480 1.00 0.00 C ATOM 908 CG GLU A 63 -2.333 0.059 6.910 1.00 0.00 C ATOM 909 CD GLU A 63 -1.229 0.870 6.260 1.00 0.00 C ATOM 910 OE1 GLU A 63 -1.154 2.089 6.525 1.00 0.00 O ATOM 911 OE2 GLU A 63 -0.441 0.288 5.487 1.00 0.00 O ATOM 0 H GLU A 63 -5.524 0.330 6.298 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.164 -0.821 8.495 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.864 1.535 6.678 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -3.011 1.620 8.207 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.909 -0.551 7.707 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.756 -0.626 6.175 1.00 0.00 H new