USER MOD reduce.3.24.130724 H: found=0, std=0, add=558, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 560 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 31 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 69 MET CE :methyl -109:sc= -0.386 (180deg=-2.9!) USER MOD Set 2.1: A 23 ASN :FLIP amide:sc= -0.339 X(o=-0.16,f=0.049) USER MOD Set 2.2: A 24 ASN : amide:sc= 0.388 X(o=0.049,f=-0.16) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.0286 F(o=-1.4!,f=-0.029) USER MOD Single : A 18 ASN : amide:sc=-0.00939 X(o=-0.0094,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.229 USER MOD Single : A 42 GLN : amide:sc= -1.39 K(o=-1.4,f=-2.7!) USER MOD Single : A 44 THR OG1 : rot -70:sc= 1.12 USER MOD Single : A 48 THR OG1 : rot -129:sc= 0.0156 USER MOD Single : A 49 SER OG : rot -60:sc= 0.098 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot -145:sc= 1.28 USER MOD Single : A 59 GLN : amide:sc= -0.608 K(o=-0.61,f=-2.8!) USER MOD Single : A 67 GLN :FLIP amide:sc= 0 F(o=-0.84,f=0) USER MOD Single : B 81 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 84 MET CE :methyl -175:sc= -0.321 (180deg=-0.388) USER MOD Single : B 85 GLN :FLIP amide:sc= -0.0391 F(o=-0.65,f=-0.039) USER MOD Single : B 86 HIS : no HD1:sc= -1.94! C(o=-1.9!,f=-6.4!) USER MOD Single : B 90 HIS : no HD1:sc= -4.9! C(o=-4.9!,f=-5!) USER MOD Single : B 93 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 168 N VAL A 12 -0.331 10.905 -3.378 1.00 0.00 N ATOM 169 CA VAL A 12 -0.358 10.163 -2.117 1.00 0.00 C ATOM 170 C VAL A 12 0.976 10.244 -1.385 1.00 0.00 C ATOM 171 O VAL A 12 1.028 10.289 -0.153 1.00 0.00 O ATOM 172 CB VAL A 12 -0.662 8.670 -2.365 1.00 0.00 C ATOM 173 CG1 VAL A 12 -0.903 7.924 -1.059 1.00 0.00 C ATOM 174 CG2 VAL A 12 -1.837 8.506 -3.311 1.00 0.00 C ATOM 0 HA VAL A 12 -1.139 10.619 -1.509 1.00 0.00 H new ATOM 0 HB VAL A 12 0.216 8.229 -2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.114 6.876 -1.272 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.015 7.995 -0.430 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.752 8.367 -0.539 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.031 7.445 -3.470 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.720 8.976 -2.879 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.605 8.979 -4.265 1.00 0.00 H new ATOM 184 N GLY A 13 2.048 10.275 -2.161 1.00 0.00 N ATOM 185 CA GLY A 13 3.376 10.156 -1.607 1.00 0.00 C ATOM 186 C GLY A 13 4.005 8.850 -2.035 1.00 0.00 C ATOM 187 O GLY A 13 4.709 8.202 -1.269 1.00 0.00 O ATOM 0 H GLY A 13 2.019 10.382 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.993 10.991 -1.939 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.330 10.207 -0.519 1.00 0.00 H new ATOM 191 N TRP A 14 3.717 8.456 -3.265 1.00 0.00 N ATOM 192 CA TRP A 14 4.181 7.189 -3.798 1.00 0.00 C ATOM 193 C TRP A 14 4.911 7.400 -5.120 1.00 0.00 C ATOM 194 O TRP A 14 4.405 8.073 -6.021 1.00 0.00 O ATOM 195 CB TRP A 14 2.998 6.228 -3.988 1.00 0.00 C ATOM 196 CG TRP A 14 3.328 5.020 -4.813 1.00 0.00 C ATOM 197 CD1 TRP A 14 3.968 3.890 -4.400 1.00 0.00 C ATOM 198 CD2 TRP A 14 3.031 4.826 -6.201 1.00 0.00 C ATOM 199 NE1 TRP A 14 4.095 3.011 -5.447 1.00 0.00 N ATOM 200 CE2 TRP A 14 3.521 3.559 -6.560 1.00 0.00 C ATOM 201 CE3 TRP A 14 2.391 5.602 -7.171 1.00 0.00 C ATOM 202 CZ2 TRP A 14 3.402 3.052 -7.851 1.00 0.00 C ATOM 203 CZ3 TRP A 14 2.271 5.097 -8.451 1.00 0.00 C ATOM 204 CH2 TRP A 14 2.770 3.831 -8.779 1.00 0.00 C ATOM 0 H TRP A 14 3.157 9.004 -3.918 1.00 0.00 H new ATOM 0 HA TRP A 14 4.879 6.748 -3.086 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.645 5.903 -3.009 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.177 6.766 -4.461 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.323 3.712 -3.396 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.545 2.097 -5.402 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.998 6.577 -6.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.794 2.080 -8.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.784 5.689 -9.212 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.653 3.462 -9.787 1.00 0.00 H new ATOM 215 N ASP A 15 6.101 6.838 -5.220 1.00 0.00 N ATOM 216 CA ASP A 15 6.859 6.868 -6.459 1.00 0.00 C ATOM 217 C ASP A 15 6.865 5.482 -7.088 1.00 0.00 C ATOM 218 O ASP A 15 7.179 4.498 -6.426 1.00 0.00 O ATOM 219 CB ASP A 15 8.294 7.345 -6.210 1.00 0.00 C ATOM 220 CG ASP A 15 8.368 8.814 -5.848 1.00 0.00 C ATOM 221 OD1 ASP A 15 8.186 9.665 -6.748 1.00 0.00 O ATOM 222 OD2 ASP A 15 8.616 9.131 -4.666 1.00 0.00 O ATOM 0 H ASP A 15 6.567 6.352 -4.454 1.00 0.00 H new ATOM 0 HA ASP A 15 6.384 7.572 -7.142 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.734 6.755 -5.407 1.00 0.00 H new ATOM 0 HB3 ASP A 15 8.892 7.165 -7.103 1.00 0.00 H new ATOM 227 N PRO A 16 6.511 5.400 -8.383 1.00 0.00 N ATOM 228 CA PRO A 16 6.344 4.127 -9.110 1.00 0.00 C ATOM 229 C PRO A 16 7.565 3.203 -9.045 1.00 0.00 C ATOM 230 O PRO A 16 7.440 1.992 -9.226 1.00 0.00 O ATOM 231 CB PRO A 16 6.103 4.573 -10.555 1.00 0.00 C ATOM 232 CG PRO A 16 5.553 5.950 -10.440 1.00 0.00 C ATOM 233 CD PRO A 16 6.231 6.559 -9.248 1.00 0.00 C ATOM 0 HA PRO A 16 5.538 3.537 -8.673 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.028 4.563 -11.132 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.404 3.909 -11.063 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.753 6.528 -11.342 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.471 5.930 -10.307 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.146 7.080 -9.529 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.590 7.286 -8.750 1.00 0.00 H new ATOM 241 N GLN A 17 8.735 3.781 -8.826 1.00 0.00 N ATOM 242 CA GLN A 17 9.973 3.013 -8.732 1.00 0.00 C ATOM 243 C GLN A 17 10.434 2.878 -7.284 1.00 0.00 C ATOM 244 O GLN A 17 10.937 1.830 -6.873 1.00 0.00 O ATOM 245 CB GLN A 17 11.059 3.703 -9.555 1.00 0.00 C ATOM 246 CG GLN A 17 12.406 2.999 -9.530 1.00 0.00 C ATOM 247 CD GLN A 17 13.480 3.782 -10.263 1.00 0.00 C ATOM 248 OE1 GLN A 17 13.370 5.101 -10.243 1.00 0.00 O flip ATOM 249 NE2 GLN A 17 14.408 3.205 -10.829 1.00 0.00 N flip ATOM 0 H GLN A 17 8.857 4.787 -8.709 1.00 0.00 H new ATOM 0 HA GLN A 17 9.787 2.012 -9.121 1.00 0.00 H new ATOM 0 HB2 GLN A 17 10.721 3.780 -10.589 1.00 0.00 H new ATOM 0 HB3 GLN A 17 11.187 4.720 -9.185 1.00 0.00 H new ATOM 0 HG2 GLN A 17 12.714 2.845 -8.496 1.00 0.00 H new ATOM 0 HG3 GLN A 17 12.306 2.013 -9.983 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.456 2.186 -10.821 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.129 3.746 -11.306 1.00 0.00 H new ATOM 258 N ASN A 18 10.265 3.943 -6.518 1.00 0.00 N ATOM 259 CA ASN A 18 10.812 4.009 -5.165 1.00 0.00 C ATOM 260 C ASN A 18 9.861 3.402 -4.138 1.00 0.00 C ATOM 261 O ASN A 18 10.294 2.774 -3.171 1.00 0.00 O ATOM 262 CB ASN A 18 11.131 5.465 -4.812 1.00 0.00 C ATOM 263 CG ASN A 18 11.621 5.645 -3.388 1.00 0.00 C ATOM 264 OD1 ASN A 18 12.810 5.502 -3.101 1.00 0.00 O ATOM 265 ND2 ASN A 18 10.712 5.986 -2.487 1.00 0.00 N ATOM 0 H ASN A 18 9.753 4.777 -6.807 1.00 0.00 H new ATOM 0 HA ASN A 18 11.729 3.420 -5.139 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.889 5.840 -5.500 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.238 6.071 -4.961 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.988 6.140 -1.517 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.736 6.095 -2.763 1.00 0.00 H new ATOM 272 N GLY A 19 8.570 3.579 -4.355 1.00 0.00 N ATOM 273 CA GLY A 19 7.589 3.077 -3.422 1.00 0.00 C ATOM 274 C GLY A 19 6.906 4.187 -2.651 1.00 0.00 C ATOM 275 O GLY A 19 7.000 5.360 -3.023 1.00 0.00 O ATOM 0 H GLY A 19 8.183 4.064 -5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.839 2.499 -3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.072 2.396 -2.722 1.00 0.00 H new ATOM 279 N PHE A 20 6.214 3.817 -1.587 1.00 0.00 N ATOM 280 CA PHE A 20 5.532 4.779 -0.735 1.00 0.00 C ATOM 281 C PHE A 20 6.532 5.523 0.133 1.00 0.00 C ATOM 282 O PHE A 20 7.559 4.968 0.530 1.00 0.00 O ATOM 283 CB PHE A 20 4.511 4.081 0.169 1.00 0.00 C ATOM 284 CG PHE A 20 3.246 3.659 -0.526 1.00 0.00 C ATOM 285 CD1 PHE A 20 2.186 4.543 -0.651 1.00 0.00 C ATOM 286 CD2 PHE A 20 3.110 2.379 -1.041 1.00 0.00 C ATOM 287 CE1 PHE A 20 1.017 4.163 -1.278 1.00 0.00 C ATOM 288 CE2 PHE A 20 1.940 1.992 -1.669 1.00 0.00 C ATOM 289 CZ PHE A 20 0.892 2.887 -1.787 1.00 0.00 C ATOM 0 H PHE A 20 6.109 2.847 -1.290 1.00 0.00 H new ATOM 0 HA PHE A 20 5.013 5.485 -1.383 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.978 3.201 0.611 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.253 4.751 0.989 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.276 5.543 -0.252 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.926 1.677 -0.951 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.201 4.864 -1.370 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.845 0.992 -2.067 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.023 2.587 -2.277 1.00 0.00 H new ATOM 299 N ASP A 21 6.233 6.779 0.418 1.00 0.00 N ATOM 300 CA ASP A 21 7.043 7.571 1.329 1.00 0.00 C ATOM 301 C ASP A 21 6.729 7.140 2.754 1.00 0.00 C ATOM 302 O ASP A 21 5.766 7.609 3.357 1.00 0.00 O ATOM 303 CB ASP A 21 6.757 9.066 1.150 1.00 0.00 C ATOM 304 CG ASP A 21 7.814 9.947 1.785 1.00 0.00 C ATOM 305 OD1 ASP A 21 8.065 9.799 3.002 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.413 10.779 1.075 1.00 0.00 O ATOM 0 H ASP A 21 5.431 7.275 0.029 1.00 0.00 H new ATOM 0 HA ASP A 21 8.099 7.407 1.114 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.692 9.294 0.086 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.786 9.300 1.586 1.00 0.00 H new ATOM 311 N VAL A 22 7.535 6.230 3.280 1.00 0.00 N ATOM 312 CA VAL A 22 7.244 5.585 4.555 1.00 0.00 C ATOM 313 C VAL A 22 7.329 6.565 5.729 1.00 0.00 C ATOM 314 O VAL A 22 6.687 6.366 6.763 1.00 0.00 O ATOM 315 CB VAL A 22 8.169 4.361 4.780 1.00 0.00 C ATOM 316 CG1 VAL A 22 9.639 4.750 4.737 1.00 0.00 C ATOM 317 CG2 VAL A 22 7.841 3.652 6.084 1.00 0.00 C ATOM 0 H VAL A 22 8.402 5.919 2.841 1.00 0.00 H new ATOM 0 HA VAL A 22 6.214 5.231 4.510 1.00 0.00 H new ATOM 0 HB VAL A 22 7.984 3.667 3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.254 3.865 4.899 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.873 5.182 3.764 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.845 5.483 5.518 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.507 2.799 6.212 1.00 0.00 H new ATOM 0 HG22 VAL A 22 7.972 4.343 6.917 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.808 3.305 6.060 1.00 0.00 H new ATOM 327 N ASN A 23 8.083 7.640 5.562 1.00 0.00 N ATOM 328 CA ASN A 23 8.192 8.648 6.612 1.00 0.00 C ATOM 329 C ASN A 23 7.120 9.731 6.449 1.00 0.00 C ATOM 330 O ASN A 23 6.980 10.613 7.296 1.00 0.00 O ATOM 331 CB ASN A 23 9.602 9.257 6.653 1.00 0.00 C ATOM 332 CG ASN A 23 10.048 9.841 5.330 1.00 0.00 C ATOM 333 OD1 ASN A 23 9.856 11.138 5.160 1.00 0.00 O flip ATOM 334 ND2 ASN A 23 10.586 9.132 4.478 1.00 0.00 N flip ATOM 0 H ASN A 23 8.624 7.839 4.720 1.00 0.00 H new ATOM 0 HA ASN A 23 8.020 8.154 7.568 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.630 10.038 7.413 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.312 8.489 6.959 1.00 0.00 H new ATOM 0 HD21 ASN A 23 10.714 8.135 4.651 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.903 9.542 3.600 1.00 0.00 H new ATOM 341 N ASN A 24 6.360 9.656 5.361 1.00 0.00 N ATOM 342 CA ASN A 24 5.193 10.520 5.167 1.00 0.00 C ATOM 343 C ASN A 24 3.940 9.679 4.982 1.00 0.00 C ATOM 344 O ASN A 24 2.967 10.113 4.358 1.00 0.00 O ATOM 345 CB ASN A 24 5.366 11.441 3.954 1.00 0.00 C ATOM 346 CG ASN A 24 6.302 12.603 4.216 1.00 0.00 C ATOM 347 OD1 ASN A 24 5.883 13.663 4.682 1.00 0.00 O ATOM 348 ND2 ASN A 24 7.571 12.415 3.909 1.00 0.00 N ATOM 0 H ASN A 24 6.530 9.004 4.595 1.00 0.00 H new ATOM 0 HA ASN A 24 5.096 11.139 6.059 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.746 10.858 3.115 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.391 11.828 3.658 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.248 13.164 4.056 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.876 11.521 3.525 1.00 0.00 H new ATOM 355 N LEU A 25 3.976 8.466 5.516 1.00 0.00 N ATOM 356 CA LEU A 25 2.854 7.546 5.408 1.00 0.00 C ATOM 357 C LEU A 25 1.641 8.057 6.170 1.00 0.00 C ATOM 358 O LEU A 25 1.716 8.309 7.376 1.00 0.00 O ATOM 359 CB LEU A 25 3.243 6.164 5.931 1.00 0.00 C ATOM 360 CG LEU A 25 3.780 5.195 4.886 1.00 0.00 C ATOM 361 CD1 LEU A 25 4.227 3.906 5.553 1.00 0.00 C ATOM 362 CD2 LEU A 25 2.724 4.910 3.836 1.00 0.00 C ATOM 0 H LEU A 25 4.775 8.095 6.031 1.00 0.00 H new ATOM 0 HA LEU A 25 2.592 7.473 4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.997 6.288 6.708 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.370 5.714 6.403 1.00 0.00 H new ATOM 0 HG LEU A 25 4.639 5.651 4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.609 3.219 4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.013 4.124 6.276 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.380 3.448 6.064 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.124 4.216 3.097 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.848 4.469 4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.440 5.840 3.344 1.00 0.00 H new ATOM 374 N ASP A 26 0.543 8.228 5.449 1.00 0.00 N ATOM 375 CA ASP A 26 -0.742 8.567 6.051 1.00 0.00 C ATOM 376 C ASP A 26 -1.113 7.517 7.097 1.00 0.00 C ATOM 377 O ASP A 26 -1.072 6.318 6.825 1.00 0.00 O ATOM 378 CB ASP A 26 -1.812 8.632 4.957 1.00 0.00 C ATOM 379 CG ASP A 26 -3.153 9.112 5.467 1.00 0.00 C ATOM 380 OD1 ASP A 26 -3.827 8.347 6.194 1.00 0.00 O ATOM 381 OD2 ASP A 26 -3.538 10.253 5.150 1.00 0.00 O ATOM 0 H ASP A 26 0.515 8.137 4.433 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.675 9.538 6.541 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.472 9.298 4.164 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.931 7.643 4.514 1.00 0.00 H new ATOM 386 N PRO A 27 -1.442 7.972 8.322 1.00 0.00 N ATOM 387 CA PRO A 27 -1.740 7.100 9.473 1.00 0.00 C ATOM 388 C PRO A 27 -2.788 6.030 9.179 1.00 0.00 C ATOM 389 O PRO A 27 -2.745 4.942 9.755 1.00 0.00 O ATOM 390 CB PRO A 27 -2.263 8.072 10.529 1.00 0.00 C ATOM 391 CG PRO A 27 -1.644 9.379 10.182 1.00 0.00 C ATOM 392 CD PRO A 27 -1.536 9.400 8.683 1.00 0.00 C ATOM 0 HA PRO A 27 -0.856 6.537 9.774 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.351 8.132 10.507 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.981 7.755 11.533 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.254 10.208 10.541 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -0.663 9.482 10.646 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -2.405 9.873 8.225 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.659 9.956 8.352 1.00 0.00 H new ATOM 400 N ASP A 28 -3.723 6.332 8.289 1.00 0.00 N ATOM 401 CA ASP A 28 -4.748 5.367 7.910 1.00 0.00 C ATOM 402 C ASP A 28 -4.131 4.274 7.054 1.00 0.00 C ATOM 403 O ASP A 28 -4.412 3.089 7.238 1.00 0.00 O ATOM 404 CB ASP A 28 -5.884 6.045 7.138 1.00 0.00 C ATOM 405 CG ASP A 28 -6.728 6.968 7.995 1.00 0.00 C ATOM 406 OD1 ASP A 28 -6.149 7.838 8.678 1.00 0.00 O ATOM 407 OD2 ASP A 28 -7.963 6.802 8.033 1.00 0.00 O ATOM 0 H ASP A 28 -3.794 7.233 7.817 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.162 4.933 8.820 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.461 6.615 6.311 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.525 5.279 6.702 1.00 0.00 H new ATOM 412 N LEU A 29 -3.273 4.680 6.120 1.00 0.00 N ATOM 413 CA LEU A 29 -2.527 3.732 5.309 1.00 0.00 C ATOM 414 C LEU A 29 -1.613 2.907 6.204 1.00 0.00 C ATOM 415 O LEU A 29 -1.476 1.699 6.024 1.00 0.00 O ATOM 416 CB LEU A 29 -1.700 4.459 4.250 1.00 0.00 C ATOM 417 CG LEU A 29 -2.498 5.330 3.283 1.00 0.00 C ATOM 418 CD1 LEU A 29 -1.554 6.087 2.369 1.00 0.00 C ATOM 419 CD2 LEU A 29 -3.465 4.480 2.469 1.00 0.00 C ATOM 0 H LEU A 29 -3.080 5.659 5.909 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.232 3.074 4.801 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.964 5.085 4.754 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.146 3.718 3.673 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.081 6.049 3.858 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.131 6.706 1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.899 6.721 2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.952 5.378 1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.025 5.119 1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.906 3.739 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.158 3.973 3.141 1.00 0.00 H new ATOM 431 N ARG A 30 -1.004 3.582 7.177 1.00 0.00 N ATOM 432 CA ARG A 30 -0.182 2.927 8.192 1.00 0.00 C ATOM 433 C ARG A 30 -0.951 1.773 8.829 1.00 0.00 C ATOM 434 O ARG A 30 -0.454 0.648 8.921 1.00 0.00 O ATOM 435 CB ARG A 30 0.209 3.922 9.275 1.00 0.00 C ATOM 436 CG ARG A 30 1.085 5.052 8.780 1.00 0.00 C ATOM 437 CD ARG A 30 1.864 5.639 9.928 1.00 0.00 C ATOM 438 NE ARG A 30 2.588 6.852 9.556 1.00 0.00 N ATOM 439 CZ ARG A 30 3.436 7.484 10.366 1.00 0.00 C ATOM 440 NH1 ARG A 30 3.637 7.038 11.599 1.00 0.00 N ATOM 441 NH2 ARG A 30 4.065 8.576 9.948 1.00 0.00 N ATOM 0 H ARG A 30 -1.066 4.594 7.284 1.00 0.00 H new ATOM 0 HA ARG A 30 0.717 2.543 7.710 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.696 4.342 9.713 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.732 3.392 10.071 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.769 4.685 8.015 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.471 5.823 8.315 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.181 5.865 10.747 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.572 4.897 10.298 1.00 0.00 H new ATOM 0 HE ARG A 30 2.436 7.237 8.624 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.142 6.209 11.929 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.287 7.524 12.217 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.899 8.931 9.006 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.714 9.060 10.568 1.00 0.00 H new ATOM 455 N SER A 31 -2.173 2.079 9.255 1.00 0.00 N ATOM 456 CA SER A 31 -3.058 1.106 9.878 1.00 0.00 C ATOM 457 C SER A 31 -3.317 -0.067 8.936 1.00 0.00 C ATOM 458 O SER A 31 -3.183 -1.233 9.316 1.00 0.00 O ATOM 459 CB SER A 31 -4.390 1.780 10.240 1.00 0.00 C ATOM 460 OG SER A 31 -5.182 0.955 11.080 1.00 0.00 O ATOM 0 H SER A 31 -2.577 3.012 9.177 1.00 0.00 H new ATOM 0 HA SER A 31 -2.580 0.728 10.781 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.194 2.728 10.740 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.942 2.009 9.328 1.00 0.00 H new ATOM 0 HG SER A 31 -6.021 1.414 11.293 1.00 0.00 H new ATOM 466 N LEU A 32 -3.671 0.254 7.699 1.00 0.00 N ATOM 467 CA LEU A 32 -4.073 -0.749 6.734 1.00 0.00 C ATOM 468 C LEU A 32 -2.931 -1.681 6.361 1.00 0.00 C ATOM 469 O LEU A 32 -3.071 -2.899 6.430 1.00 0.00 O ATOM 470 CB LEU A 32 -4.609 -0.089 5.468 1.00 0.00 C ATOM 471 CG LEU A 32 -5.055 -1.080 4.399 1.00 0.00 C ATOM 472 CD1 LEU A 32 -6.107 -2.018 4.960 1.00 0.00 C ATOM 473 CD2 LEU A 32 -5.591 -0.366 3.174 1.00 0.00 C ATOM 0 H LEU A 32 -3.686 1.210 7.343 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.856 -1.341 7.207 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.452 0.550 5.732 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.836 0.557 5.051 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.184 -1.661 4.095 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.417 -2.721 4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.691 -2.568 5.804 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.969 -1.440 5.292 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.900 -1.101 2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.447 0.248 3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.812 0.270 2.753 1.00 0.00 H new ATOM 485 N PHE A 33 -1.807 -1.104 5.972 1.00 0.00 N ATOM 486 CA PHE A 33 -0.703 -1.877 5.413 1.00 0.00 C ATOM 487 C PHE A 33 -0.141 -2.856 6.436 1.00 0.00 C ATOM 488 O PHE A 33 0.139 -4.008 6.108 1.00 0.00 O ATOM 489 CB PHE A 33 0.393 -0.943 4.896 1.00 0.00 C ATOM 490 CG PHE A 33 -0.072 0.006 3.819 1.00 0.00 C ATOM 491 CD1 PHE A 33 -1.187 -0.276 3.033 1.00 0.00 C ATOM 492 CD2 PHE A 33 0.607 1.192 3.602 1.00 0.00 C ATOM 493 CE1 PHE A 33 -1.599 0.610 2.057 1.00 0.00 C ATOM 494 CE2 PHE A 33 0.197 2.077 2.628 1.00 0.00 C ATOM 495 CZ PHE A 33 -0.907 1.786 1.855 1.00 0.00 C ATOM 0 H PHE A 33 -1.631 -0.101 6.032 1.00 0.00 H new ATOM 0 HA PHE A 33 -1.087 -2.459 4.575 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.788 -0.364 5.731 1.00 0.00 H new ATOM 0 HB3 PHE A 33 1.215 -1.544 4.507 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.733 -1.195 3.188 1.00 0.00 H new ATOM 0 HD2 PHE A 33 1.471 1.428 4.205 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.464 0.382 1.451 1.00 0.00 H new ATOM 0 HE2 PHE A 33 0.740 2.997 2.471 1.00 0.00 H new ATOM 0 HZ PHE A 33 -1.230 2.479 1.092 1.00 0.00 H new ATOM 505 N SER A 34 -0.007 -2.409 7.678 1.00 0.00 N ATOM 506 CA SER A 34 0.475 -3.272 8.750 1.00 0.00 C ATOM 507 C SER A 34 -0.488 -4.440 8.964 1.00 0.00 C ATOM 508 O SER A 34 -0.075 -5.568 9.245 1.00 0.00 O ATOM 509 CB SER A 34 0.643 -2.467 10.039 1.00 0.00 C ATOM 510 OG SER A 34 1.032 -3.293 11.126 1.00 0.00 O ATOM 0 H SER A 34 -0.225 -1.456 7.968 1.00 0.00 H new ATOM 0 HA SER A 34 1.447 -3.677 8.467 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.391 -1.689 9.887 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.294 -1.966 10.280 1.00 0.00 H new ATOM 0 HG SER A 34 1.132 -2.746 11.933 1.00 0.00 H new ATOM 516 N ARG A 35 -1.778 -4.160 8.820 1.00 0.00 N ATOM 517 CA ARG A 35 -2.801 -5.188 8.903 1.00 0.00 C ATOM 518 C ARG A 35 -2.726 -6.127 7.706 1.00 0.00 C ATOM 519 O ARG A 35 -2.944 -7.329 7.828 1.00 0.00 O ATOM 520 CB ARG A 35 -4.178 -4.546 8.963 1.00 0.00 C ATOM 521 CG ARG A 35 -4.560 -4.063 10.343 1.00 0.00 C ATOM 522 CD ARG A 35 -5.742 -3.113 10.284 1.00 0.00 C ATOM 523 NE ARG A 35 -6.442 -3.020 11.563 1.00 0.00 N ATOM 524 CZ ARG A 35 -7.734 -3.290 11.716 1.00 0.00 C ATOM 525 NH1 ARG A 35 -8.456 -3.647 10.663 1.00 0.00 N ATOM 526 NH2 ARG A 35 -8.299 -3.198 12.912 1.00 0.00 N ATOM 0 H ARG A 35 -2.139 -3.222 8.644 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.629 -5.768 9.810 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.208 -3.704 8.271 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.921 -5.266 8.621 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.807 -4.916 10.974 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.709 -3.561 10.804 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.395 -2.123 9.989 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.438 -3.449 9.515 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.909 -2.732 12.384 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.019 -3.713 9.744 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.448 -3.856 10.772 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.741 -2.919 13.719 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.291 -3.406 13.025 1.00 0.00 H new ATOM 540 N ALA A 36 -2.396 -5.556 6.554 1.00 0.00 N ATOM 541 CA ALA A 36 -2.351 -6.292 5.297 1.00 0.00 C ATOM 542 C ALA A 36 -1.067 -7.113 5.172 1.00 0.00 C ATOM 543 O ALA A 36 -0.845 -7.784 4.166 1.00 0.00 O ATOM 544 CB ALA A 36 -2.487 -5.320 4.128 1.00 0.00 C ATOM 0 H ALA A 36 -2.152 -4.570 6.465 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.185 -6.993 5.280 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.453 -5.873 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.437 -4.791 4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.668 -4.601 4.155 1.00 0.00 H new ATOM 550 N GLY A 37 -0.214 -7.037 6.191 1.00 0.00 N ATOM 551 CA GLY A 37 1.013 -7.820 6.203 1.00 0.00 C ATOM 552 C GLY A 37 2.161 -7.080 5.554 1.00 0.00 C ATOM 553 O GLY A 37 3.321 -7.494 5.650 1.00 0.00 O ATOM 0 H GLY A 37 -0.350 -6.446 7.011 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.276 -8.067 7.232 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.847 -8.762 5.681 1.00 0.00 H new ATOM 557 N ILE A 38 1.824 -5.984 4.896 1.00 0.00 N ATOM 558 CA ILE A 38 2.789 -5.144 4.219 1.00 0.00 C ATOM 559 C ILE A 38 3.744 -4.500 5.218 1.00 0.00 C ATOM 560 O ILE A 38 3.321 -3.768 6.117 1.00 0.00 O ATOM 561 CB ILE A 38 2.071 -4.039 3.425 1.00 0.00 C ATOM 562 CG1 ILE A 38 0.978 -4.645 2.541 1.00 0.00 C ATOM 563 CG2 ILE A 38 3.068 -3.265 2.581 1.00 0.00 C ATOM 564 CD1 ILE A 38 0.043 -3.615 1.947 1.00 0.00 C ATOM 0 H ILE A 38 0.863 -5.652 4.818 1.00 0.00 H new ATOM 0 HA ILE A 38 3.359 -5.774 3.536 1.00 0.00 H new ATOM 0 HB ILE A 38 1.604 -3.350 4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.446 -5.208 1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.397 -5.355 3.130 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.546 -2.486 2.024 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.816 -2.809 3.229 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.558 -3.944 1.883 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.706 -4.115 1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.452 -3.068 2.749 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.612 -2.919 1.331 1.00 0.00 H new ATOM 576 N SER A 39 5.023 -4.786 5.070 1.00 0.00 N ATOM 577 CA SER A 39 6.034 -4.201 5.930 1.00 0.00 C ATOM 578 C SER A 39 6.705 -3.022 5.226 1.00 0.00 C ATOM 579 O SER A 39 6.420 -2.757 4.053 1.00 0.00 O ATOM 580 CB SER A 39 7.060 -5.268 6.326 1.00 0.00 C ATOM 581 OG SER A 39 8.095 -4.740 7.138 1.00 0.00 O ATOM 0 H SER A 39 5.388 -5.422 4.360 1.00 0.00 H new ATOM 0 HA SER A 39 5.564 -3.826 6.839 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.556 -6.073 6.860 1.00 0.00 H new ATOM 0 HB3 SER A 39 7.493 -5.705 5.426 1.00 0.00 H new ATOM 0 HG SER A 39 8.726 -5.454 7.369 1.00 0.00 H new ATOM 587 N GLU A 40 7.585 -2.320 5.939 1.00 0.00 N ATOM 588 CA GLU A 40 8.319 -1.179 5.387 1.00 0.00 C ATOM 589 C GLU A 40 8.952 -1.536 4.043 1.00 0.00 C ATOM 590 O GLU A 40 8.910 -0.753 3.090 1.00 0.00 O ATOM 591 CB GLU A 40 9.410 -0.750 6.368 1.00 0.00 C ATOM 592 CG GLU A 40 10.192 0.472 5.921 1.00 0.00 C ATOM 593 CD GLU A 40 11.354 0.782 6.839 1.00 0.00 C ATOM 594 OE1 GLU A 40 11.181 0.700 8.072 1.00 0.00 O ATOM 595 OE2 GLU A 40 12.442 1.119 6.328 1.00 0.00 O ATOM 0 H GLU A 40 7.810 -2.524 6.913 1.00 0.00 H new ATOM 0 HA GLU A 40 7.617 -0.360 5.231 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.954 -0.543 7.336 1.00 0.00 H new ATOM 0 HB3 GLU A 40 10.102 -1.580 6.512 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.565 0.311 4.909 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.524 1.333 5.882 1.00 0.00 H new ATOM 602 N ALA A 41 9.518 -2.736 3.982 1.00 0.00 N ATOM 603 CA ALA A 41 10.181 -3.217 2.781 1.00 0.00 C ATOM 604 C ALA A 41 9.230 -3.221 1.592 1.00 0.00 C ATOM 605 O ALA A 41 9.526 -2.637 0.561 1.00 0.00 O ATOM 606 CB ALA A 41 10.743 -4.606 3.019 1.00 0.00 C ATOM 0 H ALA A 41 9.529 -3.397 4.759 1.00 0.00 H new ATOM 0 HA ALA A 41 11.002 -2.539 2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.238 -4.958 2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.463 -4.572 3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.932 -5.287 3.278 1.00 0.00 H new ATOM 612 N GLN A 42 8.078 -3.853 1.761 1.00 0.00 N ATOM 613 CA GLN A 42 7.084 -3.952 0.694 1.00 0.00 C ATOM 614 C GLN A 42 6.617 -2.582 0.225 1.00 0.00 C ATOM 615 O GLN A 42 6.363 -2.375 -0.963 1.00 0.00 O ATOM 616 CB GLN A 42 5.878 -4.763 1.154 1.00 0.00 C ATOM 617 CG GLN A 42 6.093 -6.262 1.120 1.00 0.00 C ATOM 618 CD GLN A 42 4.850 -7.031 1.518 1.00 0.00 C ATOM 619 OE1 GLN A 42 4.634 -7.318 2.694 1.00 0.00 O ATOM 620 NE2 GLN A 42 4.039 -7.395 0.539 1.00 0.00 N ATOM 0 H GLN A 42 7.804 -4.309 2.631 1.00 0.00 H new ATOM 0 HA GLN A 42 7.567 -4.456 -0.143 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.620 -4.466 2.171 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.024 -4.515 0.523 1.00 0.00 H new ATOM 0 HG2 GLN A 42 6.396 -6.560 0.116 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.910 -6.525 1.791 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.254 -7.137 -0.424 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.198 -7.934 0.747 1.00 0.00 H new ATOM 629 N LEU A 43 6.495 -1.649 1.157 1.00 0.00 N ATOM 630 CA LEU A 43 6.080 -0.296 0.819 1.00 0.00 C ATOM 631 C LEU A 43 7.155 0.412 0.009 1.00 0.00 C ATOM 632 O LEU A 43 6.875 1.372 -0.703 1.00 0.00 O ATOM 633 CB LEU A 43 5.755 0.495 2.083 1.00 0.00 C ATOM 634 CG LEU A 43 4.517 0.003 2.828 1.00 0.00 C ATOM 635 CD1 LEU A 43 4.325 0.768 4.123 1.00 0.00 C ATOM 636 CD2 LEU A 43 3.290 0.141 1.941 1.00 0.00 C ATOM 0 H LEU A 43 6.676 -1.803 2.149 1.00 0.00 H new ATOM 0 HA LEU A 43 5.179 -0.358 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.611 0.451 2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.612 1.542 1.816 1.00 0.00 H new ATOM 0 HG LEU A 43 4.658 -1.049 3.077 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.436 0.399 4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 43 5.197 0.627 4.762 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.203 1.829 3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.410 -0.212 2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.153 1.188 1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.425 -0.454 1.038 1.00 0.00 H new ATOM 648 N THR A 44 8.377 -0.084 0.110 1.00 0.00 N ATOM 649 CA THR A 44 9.485 0.465 -0.646 1.00 0.00 C ATOM 650 C THR A 44 9.934 -0.532 -1.717 1.00 0.00 C ATOM 651 O THR A 44 11.045 -0.451 -2.247 1.00 0.00 O ATOM 652 CB THR A 44 10.660 0.837 0.282 1.00 0.00 C ATOM 653 OG1 THR A 44 10.884 -0.210 1.241 1.00 0.00 O ATOM 654 CG2 THR A 44 10.387 2.151 1.013 1.00 0.00 C ATOM 0 H THR A 44 8.625 -0.869 0.712 1.00 0.00 H new ATOM 0 HA THR A 44 9.149 1.379 -1.136 1.00 0.00 H new ATOM 0 HB THR A 44 11.550 0.961 -0.335 1.00 0.00 H new ATOM 0 HG1 THR A 44 10.140 -0.234 1.878 1.00 0.00 H new ATOM 0 HG21 THR A 44 11.231 2.389 1.660 1.00 0.00 H new ATOM 0 HG22 THR A 44 10.251 2.951 0.285 1.00 0.00 H new ATOM 0 HG23 THR A 44 9.484 2.051 1.616 1.00 0.00 H new ATOM 662 N ASP A 45 9.053 -1.484 -2.017 1.00 0.00 N ATOM 663 CA ASP A 45 9.286 -2.445 -3.088 1.00 0.00 C ATOM 664 C ASP A 45 8.613 -1.975 -4.358 1.00 0.00 C ATOM 665 O ASP A 45 7.485 -1.482 -4.311 1.00 0.00 O ATOM 666 CB ASP A 45 8.765 -3.840 -2.727 1.00 0.00 C ATOM 667 CG ASP A 45 9.841 -4.748 -2.169 1.00 0.00 C ATOM 668 OD1 ASP A 45 10.821 -5.030 -2.894 1.00 0.00 O ATOM 669 OD2 ASP A 45 9.717 -5.188 -1.013 1.00 0.00 O ATOM 0 H ASP A 45 8.166 -1.609 -1.529 1.00 0.00 H new ATOM 0 HA ASP A 45 10.364 -2.513 -3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.963 -3.744 -1.995 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.333 -4.301 -3.615 1.00 0.00 H new ATOM 674 N ALA A 46 9.293 -2.130 -5.476 1.00 0.00 N ATOM 675 CA ALA A 46 8.807 -1.605 -6.744 1.00 0.00 C ATOM 676 C ALA A 46 7.439 -2.170 -7.097 1.00 0.00 C ATOM 677 O ALA A 46 6.441 -1.444 -7.113 1.00 0.00 O ATOM 678 CB ALA A 46 9.791 -1.918 -7.851 1.00 0.00 C ATOM 0 H ALA A 46 10.187 -2.617 -5.536 1.00 0.00 H new ATOM 0 HA ALA A 46 8.709 -0.525 -6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.416 -1.520 -8.794 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.754 -1.462 -7.622 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.912 -2.998 -7.935 1.00 0.00 H new ATOM 684 N GLU A 47 7.397 -3.476 -7.343 1.00 0.00 N ATOM 685 CA GLU A 47 6.177 -4.134 -7.777 1.00 0.00 C ATOM 686 C GLU A 47 5.117 -4.094 -6.680 1.00 0.00 C ATOM 687 O GLU A 47 3.942 -3.847 -6.950 1.00 0.00 O ATOM 688 CB GLU A 47 6.443 -5.584 -8.226 1.00 0.00 C ATOM 689 CG GLU A 47 7.131 -6.459 -7.189 1.00 0.00 C ATOM 690 CD GLU A 47 8.624 -6.214 -7.106 1.00 0.00 C ATOM 691 OE1 GLU A 47 9.382 -6.882 -7.836 1.00 0.00 O ATOM 692 OE2 GLU A 47 9.045 -5.349 -6.317 1.00 0.00 O ATOM 0 H GLU A 47 8.199 -4.099 -7.248 1.00 0.00 H new ATOM 0 HA GLU A 47 5.799 -3.586 -8.640 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.493 -6.045 -8.497 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.056 -5.563 -9.127 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.683 -6.276 -6.212 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.953 -7.507 -7.430 1.00 0.00 H new ATOM 699 N THR A 48 5.539 -4.314 -5.443 1.00 0.00 N ATOM 700 CA THR A 48 4.616 -4.333 -4.324 1.00 0.00 C ATOM 701 C THR A 48 3.872 -3.008 -4.170 1.00 0.00 C ATOM 702 O THR A 48 2.642 -2.978 -4.220 1.00 0.00 O ATOM 703 CB THR A 48 5.335 -4.665 -3.010 1.00 0.00 C ATOM 704 OG1 THR A 48 6.165 -5.822 -3.189 1.00 0.00 O ATOM 705 CG2 THR A 48 4.320 -4.925 -1.910 1.00 0.00 C ATOM 0 H THR A 48 6.513 -4.481 -5.192 1.00 0.00 H new ATOM 0 HA THR A 48 3.889 -5.115 -4.543 1.00 0.00 H new ATOM 0 HB THR A 48 5.957 -3.817 -2.724 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.971 -6.476 -2.485 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.841 -5.160 -0.982 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.704 -4.037 -1.766 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.685 -5.765 -2.192 1.00 0.00 H new ATOM 713 N SER A 49 4.611 -1.914 -4.000 1.00 0.00 N ATOM 714 CA SER A 49 3.996 -0.613 -3.762 1.00 0.00 C ATOM 715 C SER A 49 3.150 -0.193 -4.959 1.00 0.00 C ATOM 716 O SER A 49 2.100 0.435 -4.801 1.00 0.00 O ATOM 717 CB SER A 49 5.064 0.441 -3.468 1.00 0.00 C ATOM 718 OG SER A 49 5.925 0.625 -4.580 1.00 0.00 O ATOM 0 H SER A 49 5.631 -1.903 -4.023 1.00 0.00 H new ATOM 0 HA SER A 49 3.345 -0.697 -2.892 1.00 0.00 H new ATOM 0 HB2 SER A 49 4.585 1.387 -3.216 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.648 0.138 -2.599 1.00 0.00 H new ATOM 0 HG SER A 49 6.368 -0.223 -4.795 1.00 0.00 H new ATOM 724 N LYS A 50 3.612 -0.565 -6.151 1.00 0.00 N ATOM 725 CA LYS A 50 2.886 -0.300 -7.382 1.00 0.00 C ATOM 726 C LYS A 50 1.493 -0.917 -7.315 1.00 0.00 C ATOM 727 O LYS A 50 0.503 -0.281 -7.670 1.00 0.00 O ATOM 728 CB LYS A 50 3.661 -0.865 -8.577 1.00 0.00 C ATOM 729 CG LYS A 50 3.051 -0.531 -9.929 1.00 0.00 C ATOM 730 CD LYS A 50 3.887 -1.100 -11.065 1.00 0.00 C ATOM 731 CE LYS A 50 3.319 -0.718 -12.420 1.00 0.00 C ATOM 732 NZ LYS A 50 4.164 -1.217 -13.538 1.00 0.00 N ATOM 0 H LYS A 50 4.496 -1.056 -6.286 1.00 0.00 H new ATOM 0 HA LYS A 50 2.782 0.778 -7.507 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.682 -0.483 -8.547 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.723 -1.949 -8.476 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.039 -0.931 -9.983 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.972 0.551 -10.038 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.911 -0.735 -10.983 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.928 -2.186 -10.980 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.312 -1.123 -12.518 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.235 0.367 -12.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.741 -0.935 -14.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.118 -0.811 -13.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.224 -2.254 -13.492 1.00 0.00 H new ATOM 746 N LEU A 51 1.422 -2.151 -6.836 1.00 0.00 N ATOM 747 CA LEU A 51 0.149 -2.845 -6.711 1.00 0.00 C ATOM 748 C LEU A 51 -0.667 -2.342 -5.534 1.00 0.00 C ATOM 749 O LEU A 51 -1.891 -2.296 -5.607 1.00 0.00 O ATOM 750 CB LEU A 51 0.344 -4.341 -6.597 1.00 0.00 C ATOM 751 CG LEU A 51 0.315 -5.074 -7.922 1.00 0.00 C ATOM 752 CD1 LEU A 51 -0.866 -4.616 -8.754 1.00 0.00 C ATOM 753 CD2 LEU A 51 1.618 -4.878 -8.670 1.00 0.00 C ATOM 0 H LEU A 51 2.230 -2.691 -6.528 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.407 -2.630 -7.623 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.299 -4.535 -6.108 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.434 -4.749 -5.952 1.00 0.00 H new ATOM 0 HG LEU A 51 0.199 -6.140 -7.727 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.872 -5.152 -9.703 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.791 -4.820 -8.216 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.785 -3.546 -8.943 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.577 -5.413 -9.619 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.773 -3.816 -8.858 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.443 -5.265 -8.071 1.00 0.00 H new ATOM 765 N ILE A 52 -0.004 -1.990 -4.441 1.00 0.00 N ATOM 766 CA ILE A 52 -0.702 -1.438 -3.292 1.00 0.00 C ATOM 767 C ILE A 52 -1.450 -0.169 -3.672 1.00 0.00 C ATOM 768 O ILE A 52 -2.640 -0.035 -3.386 1.00 0.00 O ATOM 769 CB ILE A 52 0.252 -1.135 -2.128 1.00 0.00 C ATOM 770 CG1 ILE A 52 0.965 -2.413 -1.693 1.00 0.00 C ATOM 771 CG2 ILE A 52 -0.520 -0.523 -0.971 1.00 0.00 C ATOM 772 CD1 ILE A 52 1.854 -2.230 -0.490 1.00 0.00 C ATOM 0 H ILE A 52 1.006 -2.076 -4.327 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.412 -2.197 -2.963 1.00 0.00 H new ATOM 0 HB ILE A 52 1.004 -0.417 -2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.220 -3.177 -1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 52 1.565 -2.785 -2.524 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.164 -0.311 -0.149 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -0.992 0.403 -1.298 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.286 -1.222 -0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 52 2.327 -3.180 -0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.622 -1.490 -0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.257 -1.888 0.355 1.00 0.00 H new ATOM 784 N TYR A 53 -0.763 0.754 -4.334 1.00 0.00 N ATOM 785 CA TYR A 53 -1.408 1.976 -4.779 1.00 0.00 C ATOM 786 C TYR A 53 -2.456 1.660 -5.837 1.00 0.00 C ATOM 787 O TYR A 53 -3.540 2.244 -5.846 1.00 0.00 O ATOM 788 CB TYR A 53 -0.396 2.984 -5.329 1.00 0.00 C ATOM 789 CG TYR A 53 -1.071 4.196 -5.926 1.00 0.00 C ATOM 790 CD1 TYR A 53 -1.809 5.059 -5.126 1.00 0.00 C ATOM 791 CD2 TYR A 53 -1.011 4.452 -7.290 1.00 0.00 C ATOM 792 CE1 TYR A 53 -2.462 6.150 -5.669 1.00 0.00 C ATOM 793 CE2 TYR A 53 -1.669 5.535 -7.840 1.00 0.00 C ATOM 794 CZ TYR A 53 -2.391 6.381 -7.026 1.00 0.00 C ATOM 795 OH TYR A 53 -3.059 7.452 -7.573 1.00 0.00 O ATOM 0 H TYR A 53 0.226 0.679 -4.570 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.891 2.429 -3.913 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.273 3.299 -4.528 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.220 2.502 -6.088 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -1.874 4.875 -4.064 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.441 3.795 -7.930 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -3.025 6.818 -5.033 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.618 5.718 -8.903 1.00 0.00 H new ATOM 0 HH TYR A 53 -3.394 7.210 -8.462 1.00 0.00 H new ATOM 805 N ASP A 54 -2.125 0.726 -6.717 1.00 0.00 N ATOM 806 CA ASP A 54 -3.057 0.258 -7.738 1.00 0.00 C ATOM 807 C ASP A 54 -4.340 -0.255 -7.089 1.00 0.00 C ATOM 808 O ASP A 54 -5.436 -0.029 -7.590 1.00 0.00 O ATOM 809 CB ASP A 54 -2.398 -0.848 -8.570 1.00 0.00 C ATOM 810 CG ASP A 54 -3.341 -1.495 -9.559 1.00 0.00 C ATOM 811 OD1 ASP A 54 -3.534 -0.937 -10.660 1.00 0.00 O ATOM 812 OD2 ASP A 54 -3.872 -2.582 -9.250 1.00 0.00 O ATOM 0 H ASP A 54 -1.211 0.273 -6.746 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.314 1.089 -8.394 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.548 -0.430 -9.109 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -2.005 -1.612 -7.899 1.00 0.00 H new ATOM 817 N PHE A 55 -4.181 -0.932 -5.959 1.00 0.00 N ATOM 818 CA PHE A 55 -5.302 -1.414 -5.160 1.00 0.00 C ATOM 819 C PHE A 55 -6.141 -0.252 -4.646 1.00 0.00 C ATOM 820 O PHE A 55 -7.361 -0.234 -4.798 1.00 0.00 O ATOM 821 CB PHE A 55 -4.762 -2.231 -3.983 1.00 0.00 C ATOM 822 CG PHE A 55 -5.764 -2.510 -2.900 1.00 0.00 C ATOM 823 CD1 PHE A 55 -6.707 -3.514 -3.049 1.00 0.00 C ATOM 824 CD2 PHE A 55 -5.750 -1.777 -1.721 1.00 0.00 C ATOM 825 CE1 PHE A 55 -7.614 -3.782 -2.045 1.00 0.00 C ATOM 826 CE2 PHE A 55 -6.657 -2.038 -0.719 1.00 0.00 C ATOM 827 CZ PHE A 55 -7.590 -3.044 -0.879 1.00 0.00 C ATOM 0 H PHE A 55 -3.268 -1.164 -5.569 1.00 0.00 H new ATOM 0 HA PHE A 55 -5.939 -2.040 -5.784 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.382 -3.180 -4.361 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.915 -1.700 -3.548 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.732 -4.093 -3.961 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -5.019 -0.993 -1.588 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -8.343 -4.569 -2.171 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -6.639 -1.457 0.191 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.300 -3.253 -0.092 1.00 0.00 H new ATOM 837 N ILE A 56 -5.468 0.709 -4.036 1.00 0.00 N ATOM 838 CA ILE A 56 -6.122 1.876 -3.466 1.00 0.00 C ATOM 839 C ILE A 56 -6.831 2.683 -4.556 1.00 0.00 C ATOM 840 O ILE A 56 -7.954 3.155 -4.370 1.00 0.00 O ATOM 841 CB ILE A 56 -5.090 2.754 -2.726 1.00 0.00 C ATOM 842 CG1 ILE A 56 -4.407 1.925 -1.637 1.00 0.00 C ATOM 843 CG2 ILE A 56 -5.746 3.983 -2.123 1.00 0.00 C ATOM 844 CD1 ILE A 56 -3.295 2.652 -0.917 1.00 0.00 C ATOM 0 H ILE A 56 -4.454 0.703 -3.922 1.00 0.00 H new ATOM 0 HA ILE A 56 -6.872 1.540 -2.750 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.345 3.097 -3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -5.156 1.614 -0.908 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.003 1.017 -2.085 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -4.994 4.581 -1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -6.203 4.577 -2.915 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.513 3.674 -1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -2.862 1.997 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.525 2.939 -1.633 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.695 3.545 -0.437 1.00 0.00 H new ATOM 856 N GLU A 57 -6.176 2.811 -5.702 1.00 0.00 N ATOM 857 CA GLU A 57 -6.744 3.515 -6.843 1.00 0.00 C ATOM 858 C GLU A 57 -7.927 2.738 -7.420 1.00 0.00 C ATOM 859 O GLU A 57 -8.911 3.326 -7.872 1.00 0.00 O ATOM 860 CB GLU A 57 -5.669 3.723 -7.916 1.00 0.00 C ATOM 861 CG GLU A 57 -6.119 4.605 -9.066 1.00 0.00 C ATOM 862 CD GLU A 57 -4.963 5.180 -9.855 1.00 0.00 C ATOM 863 OE1 GLU A 57 -4.456 6.256 -9.467 1.00 0.00 O ATOM 864 OE2 GLU A 57 -4.562 4.578 -10.872 1.00 0.00 O ATOM 0 H GLU A 57 -5.243 2.433 -5.866 1.00 0.00 H new ATOM 0 HA GLU A 57 -7.105 4.488 -6.509 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.787 4.166 -7.453 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -5.369 2.752 -8.310 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -6.756 4.025 -9.734 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.727 5.421 -8.675 1.00 0.00 H new ATOM 871 N ASP A 58 -7.823 1.414 -7.376 1.00 0.00 N ATOM 872 CA ASP A 58 -8.866 0.526 -7.891 1.00 0.00 C ATOM 873 C ASP A 58 -10.166 0.692 -7.114 1.00 0.00 C ATOM 874 O ASP A 58 -11.257 0.559 -7.669 1.00 0.00 O ATOM 875 CB ASP A 58 -8.397 -0.931 -7.813 1.00 0.00 C ATOM 876 CG ASP A 58 -9.418 -1.918 -8.343 1.00 0.00 C ATOM 877 OD1 ASP A 58 -9.646 -1.951 -9.570 1.00 0.00 O ATOM 878 OD2 ASP A 58 -10.018 -2.649 -7.531 1.00 0.00 O ATOM 0 H ASP A 58 -7.018 0.925 -6.985 1.00 0.00 H new ATOM 0 HA ASP A 58 -9.054 0.794 -8.931 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -7.471 -1.038 -8.378 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.168 -1.177 -6.776 1.00 0.00 H new ATOM 883 N GLN A 59 -10.048 1.005 -5.831 1.00 0.00 N ATOM 884 CA GLN A 59 -11.221 1.180 -4.985 1.00 0.00 C ATOM 885 C GLN A 59 -11.825 2.567 -5.163 1.00 0.00 C ATOM 886 O GLN A 59 -12.890 2.868 -4.622 1.00 0.00 O ATOM 887 CB GLN A 59 -10.874 0.964 -3.512 1.00 0.00 C ATOM 888 CG GLN A 59 -10.200 -0.364 -3.217 1.00 0.00 C ATOM 889 CD GLN A 59 -10.895 -1.545 -3.864 1.00 0.00 C ATOM 890 OE1 GLN A 59 -12.104 -1.525 -4.111 1.00 0.00 O ATOM 891 NE2 GLN A 59 -10.130 -2.592 -4.130 1.00 0.00 N ATOM 0 H GLN A 59 -9.157 1.142 -5.355 1.00 0.00 H new ATOM 0 HA GLN A 59 -11.953 0.433 -5.291 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -10.220 1.771 -3.183 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -11.788 1.033 -2.922 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -9.167 -0.324 -3.564 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -10.169 -0.516 -2.138 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.135 -2.566 -3.909 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -10.536 -3.425 -4.556 1.00 0.00 H new ATOM 900 N GLY A 60 -11.146 3.407 -5.926 1.00 0.00 N ATOM 901 CA GLY A 60 -11.613 4.760 -6.134 1.00 0.00 C ATOM 902 C GLY A 60 -10.621 5.786 -5.630 1.00 0.00 C ATOM 903 O GLY A 60 -10.552 6.901 -6.146 1.00 0.00 O ATOM 0 H GLY A 60 -10.277 3.175 -6.407 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -11.794 4.922 -7.197 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -12.567 4.897 -5.624 1.00 0.00 H new ATOM 907 N GLY A 61 -9.840 5.411 -4.629 1.00 0.00 N ATOM 908 CA GLY A 61 -8.831 6.306 -4.113 1.00 0.00 C ATOM 909 C GLY A 61 -8.511 6.052 -2.658 1.00 0.00 C ATOM 910 O GLY A 61 -8.990 5.081 -2.069 1.00 0.00 O ATOM 0 H GLY A 61 -9.888 4.503 -4.166 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -7.921 6.200 -4.704 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -9.170 7.335 -4.231 1.00 0.00 H new ATOM 914 N LEU A 62 -7.715 6.942 -2.080 1.00 0.00 N ATOM 915 CA LEU A 62 -7.234 6.800 -0.707 1.00 0.00 C ATOM 916 C LEU A 62 -8.379 6.671 0.282 1.00 0.00 C ATOM 917 O LEU A 62 -8.449 5.711 1.049 1.00 0.00 O ATOM 918 CB LEU A 62 -6.370 7.999 -0.309 1.00 0.00 C ATOM 919 CG LEU A 62 -4.954 8.031 -0.892 1.00 0.00 C ATOM 920 CD1 LEU A 62 -4.986 8.056 -2.410 1.00 0.00 C ATOM 921 CD2 LEU A 62 -4.196 9.238 -0.360 1.00 0.00 C ATOM 0 H LEU A 62 -7.383 7.785 -2.548 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.639 5.887 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -6.887 8.910 -0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.294 8.022 0.778 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.439 7.122 -0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.967 8.078 -2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.493 7.164 -2.778 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.521 8.943 -2.748 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.191 9.251 -0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -4.720 10.151 -0.644 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.134 9.178 0.727 1.00 0.00 H new ATOM 933 N GLU A 63 -9.280 7.642 0.247 1.00 0.00 N ATOM 934 CA GLU A 63 -10.377 7.710 1.202 1.00 0.00 C ATOM 935 C GLU A 63 -11.303 6.505 1.063 1.00 0.00 C ATOM 936 O GLU A 63 -11.961 6.106 2.017 1.00 0.00 O ATOM 937 CB GLU A 63 -11.154 9.014 1.007 1.00 0.00 C ATOM 938 CG GLU A 63 -10.267 10.244 1.022 1.00 0.00 C ATOM 939 CD GLU A 63 -11.054 11.535 0.939 1.00 0.00 C ATOM 940 OE1 GLU A 63 -11.406 11.955 -0.184 1.00 0.00 O ATOM 941 OE2 GLU A 63 -11.325 12.137 1.996 1.00 0.00 O ATOM 0 H GLU A 63 -9.272 8.398 -0.437 1.00 0.00 H new ATOM 0 HA GLU A 63 -9.961 7.692 2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -11.690 8.972 0.059 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -11.903 9.104 1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -9.671 10.245 1.934 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -9.570 10.194 0.185 1.00 0.00 H new ATOM 948 N ALA A 64 -11.310 5.901 -0.118 1.00 0.00 N ATOM 949 CA ALA A 64 -12.190 4.778 -0.397 1.00 0.00 C ATOM 950 C ALA A 64 -11.860 3.573 0.482 1.00 0.00 C ATOM 951 O ALA A 64 -12.751 3.008 1.114 1.00 0.00 O ATOM 952 CB ALA A 64 -12.118 4.400 -1.867 1.00 0.00 C ATOM 0 H ALA A 64 -10.713 6.172 -0.899 1.00 0.00 H new ATOM 0 HA ALA A 64 -13.208 5.089 -0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -12.783 3.558 -2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -12.424 5.250 -2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -11.096 4.121 -2.121 1.00 0.00 H new ATOM 958 N VAL A 65 -10.581 3.200 0.542 1.00 0.00 N ATOM 959 CA VAL A 65 -10.167 2.039 1.331 1.00 0.00 C ATOM 960 C VAL A 65 -10.242 2.355 2.823 1.00 0.00 C ATOM 961 O VAL A 65 -10.343 1.460 3.661 1.00 0.00 O ATOM 962 CB VAL A 65 -8.742 1.553 0.970 1.00 0.00 C ATOM 963 CG1 VAL A 65 -8.575 1.443 -0.536 1.00 0.00 C ATOM 964 CG2 VAL A 65 -7.676 2.455 1.568 1.00 0.00 C ATOM 0 H VAL A 65 -9.821 3.679 0.059 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.859 1.232 1.090 1.00 0.00 H new ATOM 0 HB VAL A 65 -8.613 0.561 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -7.566 1.100 -0.766 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -9.299 0.731 -0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.739 2.419 -0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -6.689 2.083 1.294 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.801 3.468 1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.772 2.462 2.654 1.00 0.00 H new ATOM 974 N ARG A 66 -10.211 3.641 3.145 1.00 0.00 N ATOM 975 CA ARG A 66 -10.332 4.087 4.526 1.00 0.00 C ATOM 976 C ARG A 66 -11.771 3.919 4.996 1.00 0.00 C ATOM 977 O ARG A 66 -12.038 3.749 6.184 1.00 0.00 O ATOM 978 CB ARG A 66 -9.885 5.545 4.652 1.00 0.00 C ATOM 979 CG ARG A 66 -8.452 5.764 4.195 1.00 0.00 C ATOM 980 CD ARG A 66 -8.120 7.241 4.055 1.00 0.00 C ATOM 981 NE ARG A 66 -8.005 7.917 5.345 1.00 0.00 N ATOM 982 CZ ARG A 66 -7.779 9.222 5.483 1.00 0.00 C ATOM 983 NH1 ARG A 66 -7.701 10.007 4.412 1.00 0.00 N ATOM 984 NH2 ARG A 66 -7.631 9.744 6.692 1.00 0.00 N ATOM 0 H ARG A 66 -10.103 4.395 2.467 1.00 0.00 H new ATOM 0 HA ARG A 66 -9.686 3.478 5.159 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -10.550 6.176 4.062 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -9.983 5.862 5.690 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -7.769 5.305 4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -8.296 5.265 3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.183 7.349 3.508 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -8.893 7.729 3.461 1.00 0.00 H new ATOM 0 HE ARG A 66 -8.104 7.356 6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -7.815 9.610 3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -7.528 11.006 4.523 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -7.690 9.146 7.516 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -7.458 10.744 6.798 1.00 0.00 H new ATOM 998 N GLN A 67 -12.693 3.948 4.044 1.00 0.00 N ATOM 999 CA GLN A 67 -14.102 3.733 4.332 1.00 0.00 C ATOM 1000 C GLN A 67 -14.409 2.243 4.441 1.00 0.00 C ATOM 1001 O GLN A 67 -15.336 1.847 5.140 1.00 0.00 O ATOM 1002 CB GLN A 67 -14.972 4.375 3.258 1.00 0.00 C ATOM 1003 CG GLN A 67 -14.811 5.884 3.167 1.00 0.00 C ATOM 1004 CD GLN A 67 -15.612 6.493 2.032 1.00 0.00 C ATOM 1005 OE1 GLN A 67 -16.742 5.883 1.707 1.00 0.00 O flip ATOM 1006 NE2 GLN A 67 -15.219 7.508 1.455 1.00 0.00 N flip ATOM 0 H GLN A 67 -12.487 4.120 3.060 1.00 0.00 H new ATOM 0 HA GLN A 67 -14.329 4.203 5.289 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -14.728 3.933 2.292 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -16.017 4.141 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -15.123 6.336 4.109 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -13.757 6.125 3.032 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -14.342 7.947 1.736 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -15.770 7.909 0.696 1.00 0.00 H new ATOM 1015 N GLU A 68 -13.619 1.423 3.752 1.00 0.00 N ATOM 1016 CA GLU A 68 -13.740 -0.029 3.850 1.00 0.00 C ATOM 1017 C GLU A 68 -13.400 -0.476 5.267 1.00 0.00 C ATOM 1018 O GLU A 68 -13.852 -1.518 5.727 1.00 0.00 O ATOM 1019 CB GLU A 68 -12.818 -0.721 2.841 1.00 0.00 C ATOM 1020 CG GLU A 68 -12.771 -0.023 1.494 1.00 0.00 C ATOM 1021 CD GLU A 68 -12.544 -0.964 0.326 1.00 0.00 C ATOM 1022 OE1 GLU A 68 -11.942 -2.037 0.513 1.00 0.00 O ATOM 1023 OE2 GLU A 68 -13.017 -0.644 -0.786 1.00 0.00 O ATOM 0 H GLU A 68 -12.886 1.741 3.118 1.00 0.00 H new ATOM 0 HA GLU A 68 -14.767 -0.311 3.619 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -11.810 -0.768 3.253 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -13.153 -1.749 2.699 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -13.707 0.513 1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -11.976 0.722 1.509 1.00 0.00 H new ATOM 1030 N MET A 69 -12.616 0.347 5.960 1.00 0.00 N ATOM 1031 CA MET A 69 -12.302 0.118 7.368 1.00 0.00 C ATOM 1032 C MET A 69 -13.570 0.136 8.217 1.00 0.00 C ATOM 1033 O MET A 69 -13.673 -0.572 9.215 1.00 0.00 O ATOM 1034 CB MET A 69 -11.335 1.177 7.885 1.00 0.00 C ATOM 1035 CG MET A 69 -9.910 0.959 7.430 1.00 0.00 C ATOM 1036 SD MET A 69 -8.760 2.125 8.178 1.00 0.00 S ATOM 1037 CE MET A 69 -7.225 1.270 7.863 1.00 0.00 C ATOM 0 H MET A 69 -12.184 1.183 5.566 1.00 0.00 H new ATOM 0 HA MET A 69 -11.834 -0.863 7.446 1.00 0.00 H new ATOM 0 HB2 MET A 69 -11.670 2.159 7.550 1.00 0.00 H new ATOM 0 HB3 MET A 69 -11.364 1.185 8.975 1.00 0.00 H new ATOM 0 HG2 MET A 69 -9.604 -0.057 7.678 1.00 0.00 H new ATOM 0 HG3 MET A 69 -9.861 1.051 6.345 1.00 0.00 H new ATOM 0 HE1 MET A 69 -6.827 0.879 8.800 1.00 0.00 H new ATOM 0 HE2 MET A 69 -7.403 0.446 7.172 1.00 0.00 H new ATOM 0 HE3 MET A 69 -6.506 1.962 7.424 1.00 0.00 H new ATOM 1047 N ARG A 70 -14.528 0.958 7.818 1.00 0.00 N ATOM 1048 CA ARG A 70 -15.795 1.047 8.521 1.00 0.00 C ATOM 1049 C ARG A 70 -16.902 0.435 7.670 1.00 0.00 C ATOM 1050 O ARG A 70 -18.084 0.728 7.851 1.00 0.00 O ATOM 1051 CB ARG A 70 -16.116 2.507 8.850 1.00 0.00 C ATOM 1052 CG ARG A 70 -16.192 3.413 7.629 1.00 0.00 C ATOM 1053 CD ARG A 70 -16.549 4.840 8.005 1.00 0.00 C ATOM 1054 NE ARG A 70 -17.862 4.924 8.637 1.00 0.00 N ATOM 1055 CZ ARG A 70 -18.651 5.995 8.576 1.00 0.00 C ATOM 1056 NH1 ARG A 70 -18.269 7.069 7.895 1.00 0.00 N ATOM 1057 NH2 ARG A 70 -19.826 5.984 9.190 1.00 0.00 N ATOM 0 H ARG A 70 -14.450 1.574 7.009 1.00 0.00 H new ATOM 0 HA ARG A 70 -15.724 0.492 9.456 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -17.067 2.549 9.381 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -15.355 2.892 9.529 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -15.234 3.403 7.109 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -16.936 3.024 6.934 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -15.794 5.237 8.683 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -16.535 5.465 7.112 1.00 0.00 H new ATOM 0 HE ARG A 70 -18.196 4.113 9.157 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -17.368 7.076 7.416 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -18.876 7.887 7.851 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -20.123 5.157 9.707 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -20.433 6.803 9.145 1.00 0.00 H new ATOM 1203 N VAL B 79 -10.636 -4.115 4.754 1.00 0.00 N ATOM 1204 CA VAL B 79 -9.943 -3.988 3.469 1.00 0.00 C ATOM 1205 C VAL B 79 -8.529 -4.605 3.495 1.00 0.00 C ATOM 1206 O VAL B 79 -7.950 -4.909 2.454 1.00 0.00 O ATOM 1207 CB VAL B 79 -9.883 -2.489 3.060 1.00 0.00 C ATOM 1208 CG1 VAL B 79 -9.374 -1.633 4.191 1.00 0.00 C ATOM 1209 CG2 VAL B 79 -9.023 -2.255 1.839 1.00 0.00 C ATOM 0 HA VAL B 79 -10.510 -4.550 2.727 1.00 0.00 H new ATOM 0 HB VAL B 79 -10.907 -2.205 2.817 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -9.344 -0.591 3.873 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -10.038 -1.732 5.049 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -8.371 -1.957 4.469 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -9.016 -1.192 1.597 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -8.005 -2.588 2.042 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -9.427 -2.816 0.996 1.00 0.00 H new ATOM 1219 N ALA B 80 -7.990 -4.829 4.687 1.00 0.00 N ATOM 1220 CA ALA B 80 -6.634 -5.351 4.828 1.00 0.00 C ATOM 1221 C ALA B 80 -6.474 -6.737 4.204 1.00 0.00 C ATOM 1222 O ALA B 80 -5.452 -7.028 3.578 1.00 0.00 O ATOM 1223 CB ALA B 80 -6.234 -5.369 6.287 1.00 0.00 C ATOM 0 H ALA B 80 -8.470 -4.658 5.571 1.00 0.00 H new ATOM 0 HA ALA B 80 -5.968 -4.683 4.281 1.00 0.00 H new ATOM 0 HB1 ALA B 80 -5.221 -5.760 6.382 1.00 0.00 H new ATOM 0 HB2 ALA B 80 -6.271 -4.356 6.687 1.00 0.00 H new ATOM 0 HB3 ALA B 80 -6.922 -6.004 6.845 1.00 0.00 H new ATOM 1229 N GLN B 81 -7.486 -7.591 4.347 1.00 0.00 N ATOM 1230 CA GLN B 81 -7.416 -8.932 3.770 1.00 0.00 C ATOM 1231 C GLN B 81 -7.534 -8.840 2.259 1.00 0.00 C ATOM 1232 O GLN B 81 -7.068 -9.708 1.519 1.00 0.00 O ATOM 1233 CB GLN B 81 -8.529 -9.842 4.315 1.00 0.00 C ATOM 1234 CG GLN B 81 -9.920 -9.520 3.782 1.00 0.00 C ATOM 1235 CD GLN B 81 -10.888 -10.678 3.948 1.00 0.00 C ATOM 1236 OE1 GLN B 81 -10.998 -11.537 3.074 1.00 0.00 O ATOM 1237 NE2 GLN B 81 -11.592 -10.719 5.066 1.00 0.00 N ATOM 0 H GLN B 81 -8.350 -7.384 4.848 1.00 0.00 H new ATOM 0 HA GLN B 81 -6.456 -9.368 4.048 1.00 0.00 H new ATOM 0 HB2 GLN B 81 -8.289 -10.877 4.069 1.00 0.00 H new ATOM 0 HB3 GLN B 81 -8.543 -9.768 5.402 1.00 0.00 H new ATOM 0 HG2 GLN B 81 -10.312 -8.646 4.302 1.00 0.00 H new ATOM 0 HG3 GLN B 81 -9.850 -9.258 2.726 1.00 0.00 H new ATOM 0 HE21 GLN B 81 -11.475 -9.990 5.769 1.00 0.00 H new ATOM 0 HE22 GLN B 81 -12.252 -11.480 5.225 1.00 0.00 H new ATOM 1246 N ARG B 82 -8.144 -7.758 1.824 1.00 0.00 N ATOM 1247 CA ARG B 82 -8.397 -7.510 0.423 1.00 0.00 C ATOM 1248 C ARG B 82 -7.123 -7.020 -0.262 1.00 0.00 C ATOM 1249 O ARG B 82 -7.003 -7.049 -1.488 1.00 0.00 O ATOM 1250 CB ARG B 82 -9.511 -6.477 0.322 1.00 0.00 C ATOM 1251 CG ARG B 82 -10.065 -6.290 -1.066 1.00 0.00 C ATOM 1252 CD ARG B 82 -11.164 -5.244 -1.063 1.00 0.00 C ATOM 1253 NE ARG B 82 -11.913 -5.214 -2.313 1.00 0.00 N ATOM 1254 CZ ARG B 82 -12.754 -4.240 -2.641 1.00 0.00 C ATOM 1255 NH1 ARG B 82 -12.913 -3.199 -1.836 1.00 0.00 N ATOM 1256 NH2 ARG B 82 -13.422 -4.299 -3.785 1.00 0.00 N ATOM 0 H ARG B 82 -8.481 -7.019 2.441 1.00 0.00 H new ATOM 0 HA ARG B 82 -8.704 -8.427 -0.080 1.00 0.00 H new ATOM 0 HB2 ARG B 82 -10.323 -6.771 0.987 1.00 0.00 H new ATOM 0 HB3 ARG B 82 -9.135 -5.519 0.682 1.00 0.00 H new ATOM 0 HG2 ARG B 82 -9.268 -5.986 -1.744 1.00 0.00 H new ATOM 0 HG3 ARG B 82 -10.457 -7.237 -1.438 1.00 0.00 H new ATOM 0 HD2 ARG B 82 -11.848 -5.444 -0.238 1.00 0.00 H new ATOM 0 HD3 ARG B 82 -10.726 -4.262 -0.883 1.00 0.00 H new ATOM 0 HE ARG B 82 -11.784 -5.982 -2.971 1.00 0.00 H new ATOM 0 HH11 ARG B 82 -12.389 -3.145 -0.963 1.00 0.00 H new ATOM 0 HH12 ARG B 82 -13.559 -2.452 -2.090 1.00 0.00 H new ATOM 0 HH21 ARG B 82 -13.290 -5.092 -4.412 1.00 0.00 H new ATOM 0 HH22 ARG B 82 -14.068 -3.551 -4.037 1.00 0.00 H new ATOM 1270 N LEU B 83 -6.158 -6.603 0.546 1.00 0.00 N ATOM 1271 CA LEU B 83 -4.894 -6.107 0.025 1.00 0.00 C ATOM 1272 C LEU B 83 -3.983 -7.279 -0.290 1.00 0.00 C ATOM 1273 O LEU B 83 -3.312 -7.295 -1.320 1.00 0.00 O ATOM 1274 CB LEU B 83 -4.212 -5.167 1.022 1.00 0.00 C ATOM 1275 CG LEU B 83 -3.802 -3.806 0.449 1.00 0.00 C ATOM 1276 CD1 LEU B 83 -3.145 -2.940 1.509 1.00 0.00 C ATOM 1277 CD2 LEU B 83 -2.878 -3.971 -0.754 1.00 0.00 C ATOM 0 H LEU B 83 -6.227 -6.599 1.564 1.00 0.00 H new ATOM 0 HA LEU B 83 -5.095 -5.541 -0.885 1.00 0.00 H new ATOM 0 HB2 LEU B 83 -4.885 -5.003 1.863 1.00 0.00 H new ATOM 0 HB3 LEU B 83 -3.324 -5.661 1.416 1.00 0.00 H new ATOM 0 HG LEU B 83 -4.710 -3.304 0.115 1.00 0.00 H new ATOM 0 HD11 LEU B 83 -2.865 -1.981 1.073 1.00 0.00 H new ATOM 0 HD12 LEU B 83 -3.844 -2.776 2.329 1.00 0.00 H new ATOM 0 HD13 LEU B 83 -2.254 -3.441 1.887 1.00 0.00 H new ATOM 0 HD21 LEU B 83 -2.604 -2.989 -1.139 1.00 0.00 H new ATOM 0 HD22 LEU B 83 -1.978 -4.506 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU B 83 -3.391 -4.536 -1.532 1.00 0.00 H new ATOM 1289 N MET B 84 -3.987 -8.272 0.597 1.00 0.00 N ATOM 1290 CA MET B 84 -3.193 -9.480 0.395 1.00 0.00 C ATOM 1291 C MET B 84 -3.585 -10.148 -0.917 1.00 0.00 C ATOM 1292 O MET B 84 -2.733 -10.600 -1.683 1.00 0.00 O ATOM 1293 CB MET B 84 -3.405 -10.452 1.552 1.00 0.00 C ATOM 1294 CG MET B 84 -3.058 -9.871 2.909 1.00 0.00 C ATOM 1295 SD MET B 84 -3.486 -10.980 4.264 1.00 0.00 S ATOM 1296 CE MET B 84 -2.984 -9.990 5.668 1.00 0.00 C ATOM 0 H MET B 84 -4.530 -8.263 1.460 1.00 0.00 H new ATOM 0 HA MET B 84 -2.140 -9.202 0.355 1.00 0.00 H new ATOM 0 HB2 MET B 84 -4.447 -10.772 1.560 1.00 0.00 H new ATOM 0 HB3 MET B 84 -2.799 -11.342 1.382 1.00 0.00 H new ATOM 0 HG2 MET B 84 -1.991 -9.653 2.945 1.00 0.00 H new ATOM 0 HG3 MET B 84 -3.581 -8.924 3.040 1.00 0.00 H new ATOM 0 HE1 MET B 84 -3.101 -10.571 6.583 1.00 0.00 H new ATOM 0 HE2 MET B 84 -1.940 -9.699 5.553 1.00 0.00 H new ATOM 0 HE3 MET B 84 -3.606 -9.096 5.724 1.00 0.00 H new ATOM 1306 N GLN B 85 -4.887 -10.171 -1.179 1.00 0.00 N ATOM 1307 CA GLN B 85 -5.423 -10.745 -2.408 1.00 0.00 C ATOM 1308 C GLN B 85 -4.886 -10.012 -3.635 1.00 0.00 C ATOM 1309 O GLN B 85 -4.660 -10.618 -4.685 1.00 0.00 O ATOM 1310 CB GLN B 85 -6.952 -10.657 -2.402 1.00 0.00 C ATOM 1311 CG GLN B 85 -7.625 -11.519 -1.342 1.00 0.00 C ATOM 1312 CD GLN B 85 -7.399 -13.014 -1.531 1.00 0.00 C ATOM 1313 OE1 GLN B 85 -7.311 -13.471 -2.771 1.00 0.00 O flip ATOM 1314 NE2 GLN B 85 -7.329 -13.762 -0.558 1.00 0.00 N flip ATOM 0 H GLN B 85 -5.597 -9.795 -0.550 1.00 0.00 H new ATOM 0 HA GLN B 85 -5.110 -11.788 -2.456 1.00 0.00 H new ATOM 0 HB2 GLN B 85 -7.244 -9.618 -2.248 1.00 0.00 H new ATOM 0 HB3 GLN B 85 -7.325 -10.951 -3.383 1.00 0.00 H new ATOM 0 HG2 GLN B 85 -7.254 -11.226 -0.360 1.00 0.00 H new ATOM 0 HG3 GLN B 85 -8.696 -11.319 -1.351 1.00 0.00 H new ATOM 0 HE21 GLN B 85 -7.400 -13.380 0.385 1.00 0.00 H new ATOM 0 HE22 GLN B 85 -7.200 -14.765 -0.694 1.00 0.00 H new ATOM 1323 N HIS B 86 -4.660 -8.714 -3.486 1.00 0.00 N ATOM 1324 CA HIS B 86 -4.311 -7.868 -4.619 1.00 0.00 C ATOM 1325 C HIS B 86 -2.814 -7.918 -4.928 1.00 0.00 C ATOM 1326 O HIS B 86 -2.390 -7.539 -6.020 1.00 0.00 O ATOM 1327 CB HIS B 86 -4.764 -6.430 -4.367 1.00 0.00 C ATOM 1328 CG HIS B 86 -4.749 -5.574 -5.598 1.00 0.00 C ATOM 1329 ND1 HIS B 86 -5.741 -5.617 -6.557 1.00 0.00 N ATOM 1330 CD2 HIS B 86 -3.855 -4.654 -6.028 1.00 0.00 C ATOM 1331 CE1 HIS B 86 -5.457 -4.763 -7.519 1.00 0.00 C ATOM 1332 NE2 HIS B 86 -4.321 -4.169 -7.225 1.00 0.00 N ATOM 0 H HIS B 86 -4.712 -8.224 -2.593 1.00 0.00 H new ATOM 0 HA HIS B 86 -4.834 -8.254 -5.494 1.00 0.00 H new ATOM 0 HB2 HIS B 86 -5.773 -6.442 -3.955 1.00 0.00 H new ATOM 0 HB3 HIS B 86 -4.117 -5.980 -3.614 1.00 0.00 H new ATOM 0 HD2 HIS B 86 -2.947 -4.357 -5.525 1.00 0.00 H new ATOM 0 HE1 HIS B 86 -6.055 -4.581 -8.400 1.00 0.00 H new ATOM 0 HE2 HIS B 86 -3.859 -3.461 -7.796 1.00 0.00 H new ATOM 1341 N LEU B 87 -2.009 -8.369 -3.976 1.00 0.00 N ATOM 1342 CA LEU B 87 -0.592 -8.584 -4.246 1.00 0.00 C ATOM 1343 C LEU B 87 -0.371 -10.004 -4.753 1.00 0.00 C ATOM 1344 O LEU B 87 0.427 -10.239 -5.662 1.00 0.00 O ATOM 1345 CB LEU B 87 0.279 -8.336 -3.006 1.00 0.00 C ATOM 1346 CG LEU B 87 0.530 -6.866 -2.624 1.00 0.00 C ATOM 1347 CD1 LEU B 87 0.255 -5.923 -3.791 1.00 0.00 C ATOM 1348 CD2 LEU B 87 -0.299 -6.473 -1.411 1.00 0.00 C ATOM 0 H LEU B 87 -2.305 -8.590 -3.025 1.00 0.00 H new ATOM 0 HA LEU B 87 -0.293 -7.865 -5.008 1.00 0.00 H new ATOM 0 HB2 LEU B 87 -0.188 -8.834 -2.156 1.00 0.00 H new ATOM 0 HB3 LEU B 87 1.244 -8.816 -3.166 1.00 0.00 H new ATOM 0 HG LEU B 87 1.585 -6.773 -2.368 1.00 0.00 H new ATOM 0 HD11 LEU B 87 0.444 -4.895 -3.481 1.00 0.00 H new ATOM 0 HD12 LEU B 87 0.909 -6.176 -4.625 1.00 0.00 H new ATOM 0 HD13 LEU B 87 -0.785 -6.023 -4.102 1.00 0.00 H new ATOM 0 HD21 LEU B 87 -0.105 -5.430 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU B 87 -1.358 -6.601 -1.637 1.00 0.00 H new ATOM 0 HD23 LEU B 87 -0.029 -7.106 -0.566 1.00 0.00 H new ATOM 1360 N ALA B 88 -1.117 -10.941 -4.184 1.00 0.00 N ATOM 1361 CA ALA B 88 -0.992 -12.354 -4.533 1.00 0.00 C ATOM 1362 C ALA B 88 -1.414 -12.627 -5.977 1.00 0.00 C ATOM 1363 O ALA B 88 -1.122 -13.689 -6.528 1.00 0.00 O ATOM 1364 CB ALA B 88 -1.820 -13.198 -3.576 1.00 0.00 C ATOM 0 H ALA B 88 -1.822 -10.748 -3.472 1.00 0.00 H new ATOM 0 HA ALA B 88 0.060 -12.626 -4.444 1.00 0.00 H new ATOM 0 HB1 ALA B 88 -1.723 -14.251 -3.842 1.00 0.00 H new ATOM 0 HB2 ALA B 88 -1.465 -13.047 -2.557 1.00 0.00 H new ATOM 0 HB3 ALA B 88 -2.867 -12.902 -3.643 1.00 0.00 H new ATOM 1370 N GLU B 89 -2.095 -11.667 -6.587 1.00 0.00 N ATOM 1371 CA GLU B 89 -2.588 -11.830 -7.948 1.00 0.00 C ATOM 1372 C GLU B 89 -1.608 -11.280 -8.985 1.00 0.00 C ATOM 1373 O GLU B 89 -1.855 -11.380 -10.185 1.00 0.00 O ATOM 1374 CB GLU B 89 -3.939 -11.141 -8.096 1.00 0.00 C ATOM 1375 CG GLU B 89 -3.911 -9.672 -7.711 1.00 0.00 C ATOM 1376 CD GLU B 89 -5.197 -8.932 -8.017 1.00 0.00 C ATOM 1377 OE1 GLU B 89 -6.204 -9.165 -7.320 1.00 0.00 O ATOM 1378 OE2 GLU B 89 -5.195 -8.083 -8.934 1.00 0.00 O ATOM 0 H GLU B 89 -2.319 -10.767 -6.161 1.00 0.00 H new ATOM 0 HA GLU B 89 -2.695 -12.899 -8.132 1.00 0.00 H new ATOM 0 HB2 GLU B 89 -4.274 -11.232 -9.129 1.00 0.00 H new ATOM 0 HB3 GLU B 89 -4.672 -11.658 -7.477 1.00 0.00 H new ATOM 0 HG2 GLU B 89 -3.701 -9.590 -6.645 1.00 0.00 H new ATOM 0 HG3 GLU B 89 -3.089 -9.185 -8.236 1.00 0.00 H new ATOM 1385 N HIS B 90 -0.501 -10.696 -8.532 1.00 0.00 N ATOM 1386 CA HIS B 90 0.478 -10.115 -9.462 1.00 0.00 C ATOM 1387 C HIS B 90 1.904 -10.562 -9.148 1.00 0.00 C ATOM 1388 O HIS B 90 2.864 -9.884 -9.518 1.00 0.00 O ATOM 1389 CB HIS B 90 0.408 -8.582 -9.455 1.00 0.00 C ATOM 1390 CG HIS B 90 -0.889 -8.031 -9.955 1.00 0.00 C ATOM 1391 ND1 HIS B 90 -1.152 -7.792 -11.284 1.00 0.00 N ATOM 1392 CD2 HIS B 90 -2.013 -7.702 -9.291 1.00 0.00 C ATOM 1393 CE1 HIS B 90 -2.384 -7.343 -11.414 1.00 0.00 C ATOM 1394 NE2 HIS B 90 -2.936 -7.281 -10.214 1.00 0.00 N ATOM 0 H HIS B 90 -0.257 -10.610 -7.545 1.00 0.00 H new ATOM 0 HA HIS B 90 0.216 -10.481 -10.455 1.00 0.00 H new ATOM 0 HB2 HIS B 90 0.575 -8.225 -8.439 1.00 0.00 H new ATOM 0 HB3 HIS B 90 1.219 -8.189 -10.068 1.00 0.00 H new ATOM 0 HD2 HIS B 90 -2.161 -7.759 -8.223 1.00 0.00 H new ATOM 0 HE1 HIS B 90 -2.862 -7.072 -12.344 1.00 0.00 H new ATOM 0 HE2 HIS B 90 -3.887 -6.973 -10.010 1.00 0.00 H new ATOM 1403 N GLY B 91 2.037 -11.708 -8.486 1.00 0.00 N ATOM 1404 CA GLY B 91 3.354 -12.230 -8.143 1.00 0.00 C ATOM 1405 C GLY B 91 4.181 -11.256 -7.327 1.00 0.00 C ATOM 1406 O GLY B 91 5.390 -11.136 -7.525 1.00 0.00 O ATOM 0 H GLY B 91 1.256 -12.288 -8.179 1.00 0.00 H new ATOM 0 HA2 GLY B 91 3.237 -13.158 -7.583 1.00 0.00 H new ATOM 0 HA3 GLY B 91 3.891 -12.477 -9.059 1.00 0.00 H new ATOM 1410 N ILE B 92 3.524 -10.574 -6.408 1.00 0.00 N ATOM 1411 CA ILE B 92 4.165 -9.555 -5.590 1.00 0.00 C ATOM 1412 C ILE B 92 4.950 -10.188 -4.444 1.00 0.00 C ATOM 1413 O ILE B 92 4.584 -11.252 -3.942 1.00 0.00 O ATOM 1414 CB ILE B 92 3.103 -8.586 -5.043 1.00 0.00 C ATOM 1415 CG1 ILE B 92 2.449 -7.850 -6.207 1.00 0.00 C ATOM 1416 CG2 ILE B 92 3.701 -7.601 -4.055 1.00 0.00 C ATOM 1417 CD1 ILE B 92 3.444 -7.187 -7.130 1.00 0.00 C ATOM 0 H ILE B 92 2.533 -10.708 -6.206 1.00 0.00 H new ATOM 0 HA ILE B 92 4.869 -9.001 -6.211 1.00 0.00 H new ATOM 0 HB ILE B 92 2.350 -9.162 -4.505 1.00 0.00 H new ATOM 0 HG12 ILE B 92 1.846 -8.554 -6.780 1.00 0.00 H new ATOM 0 HG13 ILE B 92 1.769 -7.094 -5.814 1.00 0.00 H new ATOM 0 HG21 ILE B 92 2.921 -6.933 -3.690 1.00 0.00 H new ATOM 0 HG22 ILE B 92 4.134 -8.145 -3.216 1.00 0.00 H new ATOM 0 HG23 ILE B 92 4.478 -7.017 -4.549 1.00 0.00 H new ATOM 0 HD11 ILE B 92 2.912 -6.682 -7.936 1.00 0.00 H new ATOM 0 HD12 ILE B 92 4.031 -6.459 -6.570 1.00 0.00 H new ATOM 0 HD13 ILE B 92 4.108 -7.942 -7.551 1.00 0.00 H new ATOM 1429 N GLN B 93 6.034 -9.532 -4.046 1.00 0.00 N ATOM 1430 CA GLN B 93 6.895 -10.043 -2.994 1.00 0.00 C ATOM 1431 C GLN B 93 6.395 -9.595 -1.622 1.00 0.00 C ATOM 1432 O GLN B 93 6.197 -8.403 -1.385 1.00 0.00 O ATOM 1433 CB GLN B 93 8.329 -9.557 -3.210 1.00 0.00 C ATOM 1434 CG GLN B 93 8.908 -9.950 -4.559 1.00 0.00 C ATOM 1435 CD GLN B 93 10.309 -9.417 -4.762 1.00 0.00 C ATOM 1436 OE1 GLN B 93 10.416 -8.225 -5.329 1.00 0.00 O flip ATOM 1437 NE2 GLN B 93 11.293 -10.074 -4.416 1.00 0.00 N flip ATOM 0 H GLN B 93 6.336 -8.641 -4.440 1.00 0.00 H new ATOM 0 HA GLN B 93 6.875 -11.132 -3.031 1.00 0.00 H new ATOM 0 HB2 GLN B 93 8.354 -8.471 -3.116 1.00 0.00 H new ATOM 0 HB3 GLN B 93 8.963 -9.960 -2.420 1.00 0.00 H new ATOM 0 HG2 GLN B 93 8.920 -11.037 -4.644 1.00 0.00 H new ATOM 0 HG3 GLN B 93 8.261 -9.575 -5.352 1.00 0.00 H new ATOM 0 HE21 GLN B 93 11.169 -10.989 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN B 93 12.232 -9.703 -4.563 1.00 0.00 H new