USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 512 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 40 THR OG1 : rot 160:sc= -1.16 USER MOD Set 1.2: A 77 ASN : amide:sc= -9.57! C(o=-11!,f=-19!) USER MOD Set 2.1: A 37 CYS SG : rot 177:sc= -1.94! USER MOD Set 2.2: A 39 HIS : no HD1:sc= -1.25 K(o=-5.7,f=-6.4) USER MOD Set 2.3: A 59 CYS SG : rot 70:sc= -0.339 USER MOD Set 2.4: A 62 CYS SG : rot -51:sc= -2.14 USER MOD Set 3.1: A 18 CYS SG : rot 160:sc= -0.815 USER MOD Set 3.2: A 21 CYS SG : rot -51:sc= -0.108! USER MOD Set 3.3: A 42 CYS SG : rot -136:sc= 0.635! USER MOD Set 3.4: A 45 CYS SG : rot 83:sc= 0.411 USER MOD Single : A 22 MET CE :methyl -159:sc= -0.326 (180deg=-1.26) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS :FLIP no HD1:sc= -2.91 F(o=-5.1!,f=-2.9) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.935 F(o=-2.7!,f=-0.94) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -59:sc= 0.132 USER MOD Single : A 64 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00957) USER MOD Single : A 66 THR OG1 : rot -59:sc= -4.88! USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.0627 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= -0.609 X(o=-0.61,f=-0.61) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N VAL A 15 -5.458 -5.516 -5.057 1.00 0.00 N ATOM 180 CA VAL A 15 -5.223 -5.448 -3.620 1.00 0.00 C ATOM 181 C VAL A 15 -5.969 -4.274 -2.996 1.00 0.00 C ATOM 182 O VAL A 15 -5.391 -3.480 -2.253 1.00 0.00 O ATOM 183 CB VAL A 15 -3.722 -5.315 -3.302 1.00 0.00 C ATOM 184 CG1 VAL A 15 -2.934 -6.432 -3.968 1.00 0.00 C ATOM 185 CG2 VAL A 15 -3.204 -3.952 -3.739 1.00 0.00 C ATOM 0 HA VAL A 15 -5.596 -6.380 -3.194 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.588 -5.401 -2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.876 -6.321 -3.732 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.289 -7.396 -3.602 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.072 -6.381 -5.048 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.142 -3.875 -3.507 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.350 -3.834 -4.813 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.749 -3.169 -3.211 1.00 0.00 H new ATOM 195 N LEU A 16 -7.258 -4.169 -3.302 1.00 0.00 N ATOM 196 CA LEU A 16 -8.085 -3.092 -2.771 1.00 0.00 C ATOM 197 C LEU A 16 -7.910 -2.965 -1.261 1.00 0.00 C ATOM 198 O LEU A 16 -8.199 -1.919 -0.680 1.00 0.00 O ATOM 199 CB LEU A 16 -9.557 -3.341 -3.105 1.00 0.00 C ATOM 200 CG LEU A 16 -9.934 -3.249 -4.584 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.298 -3.877 -4.828 1.00 0.00 C ATOM 202 CD2 LEU A 16 -9.923 -1.799 -5.048 1.00 0.00 C ATOM 0 H LEU A 16 -7.752 -4.817 -3.915 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.765 -2.159 -3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.829 -4.332 -2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.161 -2.622 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.193 -3.801 -5.162 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.549 -3.802 -5.886 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.273 -4.926 -4.534 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.050 -3.353 -4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.194 -1.752 -6.103 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.641 -1.224 -4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.926 -1.381 -4.910 1.00 0.00 H new ATOM 214 N GLU A 17 -7.432 -4.035 -0.633 1.00 0.00 N ATOM 215 CA GLU A 17 -7.217 -4.041 0.809 1.00 0.00 C ATOM 216 C GLU A 17 -5.744 -4.265 1.138 1.00 0.00 C ATOM 217 O GLU A 17 -5.076 -5.093 0.517 1.00 0.00 O ATOM 218 CB GLU A 17 -8.070 -5.126 1.470 1.00 0.00 C ATOM 219 CG GLU A 17 -9.435 -4.636 1.922 1.00 0.00 C ATOM 220 CD GLU A 17 -10.488 -5.727 1.887 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.991 -6.032 0.786 1.00 0.00 O ATOM 222 OE2 GLU A 17 -10.808 -6.276 2.963 1.00 0.00 O ATOM 0 H GLU A 17 -7.187 -4.908 -1.100 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.515 -3.068 1.199 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.203 -5.949 0.768 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.533 -5.524 2.331 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.358 -4.243 2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.751 -3.811 1.283 1.00 0.00 H new ATOM 229 N CYS A 18 -5.243 -3.522 2.119 1.00 0.00 N ATOM 230 CA CYS A 18 -3.850 -3.637 2.532 1.00 0.00 C ATOM 231 C CYS A 18 -3.484 -5.092 2.810 1.00 0.00 C ATOM 232 O CYS A 18 -4.215 -5.826 3.475 1.00 0.00 O ATOM 233 CB CYS A 18 -3.593 -2.788 3.778 1.00 0.00 C ATOM 234 SG CYS A 18 -1.871 -2.839 4.371 1.00 0.00 S ATOM 0 H CYS A 18 -5.782 -2.833 2.643 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.224 -3.272 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.861 -1.754 3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.252 -3.127 4.578 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.643 -1.809 5.131 1.00 0.00 H new ATOM 239 N PRO A 19 -2.324 -5.520 2.291 1.00 0.00 N ATOM 240 CA PRO A 19 -1.833 -6.890 2.471 1.00 0.00 C ATOM 241 C PRO A 19 -1.405 -7.169 3.908 1.00 0.00 C ATOM 242 O PRO A 19 -0.967 -8.273 4.231 1.00 0.00 O ATOM 243 CB PRO A 19 -0.628 -6.961 1.530 1.00 0.00 C ATOM 244 CG PRO A 19 -0.165 -5.551 1.400 1.00 0.00 C ATOM 245 CD PRO A 19 -1.401 -4.700 1.488 1.00 0.00 C ATOM 0 HA PRO A 19 -2.603 -7.631 2.256 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.156 -7.599 1.938 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.906 -7.377 0.562 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.541 -5.297 2.191 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.350 -5.395 0.452 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.196 -3.742 1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.811 -4.483 0.501 1.00 0.00 H new ATOM 253 N ILE A 20 -1.536 -6.162 4.765 1.00 0.00 N ATOM 254 CA ILE A 20 -1.164 -6.300 6.167 1.00 0.00 C ATOM 255 C ILE A 20 -2.393 -6.257 7.069 1.00 0.00 C ATOM 256 O ILE A 20 -2.832 -7.285 7.587 1.00 0.00 O ATOM 257 CB ILE A 20 -0.184 -5.193 6.601 1.00 0.00 C ATOM 258 CG1 ILE A 20 1.051 -5.193 5.699 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.216 -5.382 8.057 1.00 0.00 C ATOM 260 CD1 ILE A 20 2.045 -4.103 6.035 1.00 0.00 C ATOM 0 H ILE A 20 -1.897 -5.242 4.513 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.675 -7.269 6.270 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.681 -4.228 6.503 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.546 -6.161 5.775 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.734 -5.077 4.663 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.908 -4.593 8.349 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.672 -5.337 8.687 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.699 -6.352 8.179 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.895 -4.164 5.355 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.566 -3.129 5.931 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.391 -4.230 7.061 1.00 0.00 H new ATOM 272 N CYS A 21 -2.946 -5.063 7.250 1.00 0.00 N ATOM 273 CA CYS A 21 -4.126 -4.885 8.087 1.00 0.00 C ATOM 274 C CYS A 21 -5.374 -5.418 7.389 1.00 0.00 C ATOM 275 O CYS A 21 -6.320 -5.861 8.040 1.00 0.00 O ATOM 276 CB CYS A 21 -4.314 -3.407 8.433 1.00 0.00 C ATOM 277 SG CYS A 21 -4.292 -2.297 6.989 1.00 0.00 S ATOM 0 H CYS A 21 -2.595 -4.203 6.828 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.976 -5.450 9.007 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.262 -3.285 8.957 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.527 -3.103 9.123 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.237 -2.542 6.269 1.00 0.00 H new ATOM 282 N MET A 22 -5.367 -5.372 6.061 1.00 0.00 N ATOM 283 CA MET A 22 -6.498 -5.852 5.275 1.00 0.00 C ATOM 284 C MET A 22 -7.687 -4.905 5.398 1.00 0.00 C ATOM 285 O MET A 22 -8.815 -5.339 5.627 1.00 0.00 O ATOM 286 CB MET A 22 -6.900 -7.257 5.726 1.00 0.00 C ATOM 287 CG MET A 22 -5.730 -8.221 5.830 1.00 0.00 C ATOM 288 SD MET A 22 -4.968 -8.564 4.232 1.00 0.00 S ATOM 289 CE MET A 22 -6.409 -8.970 3.250 1.00 0.00 C ATOM 0 H MET A 22 -4.592 -5.008 5.507 1.00 0.00 H new ATOM 0 HA MET A 22 -6.193 -5.888 4.229 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.393 -7.191 6.696 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.630 -7.660 5.024 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.981 -7.805 6.504 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.073 -9.156 6.273 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.104 -9.551 2.379 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.106 -9.555 3.851 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.896 -8.052 2.921 1.00 0.00 H new ATOM 299 N GLU A 23 -7.426 -3.610 5.247 1.00 0.00 N ATOM 300 CA GLU A 23 -8.476 -2.603 5.343 1.00 0.00 C ATOM 301 C GLU A 23 -8.611 -1.831 4.034 1.00 0.00 C ATOM 302 O GLU A 23 -7.615 -1.481 3.402 1.00 0.00 O ATOM 303 CB GLU A 23 -8.181 -1.635 6.491 1.00 0.00 C ATOM 304 CG GLU A 23 -8.745 -2.086 7.828 1.00 0.00 C ATOM 305 CD GLU A 23 -10.228 -1.800 7.962 1.00 0.00 C ATOM 306 OE1 GLU A 23 -10.919 -1.752 6.923 1.00 0.00 O ATOM 307 OE2 GLU A 23 -10.696 -1.624 9.106 1.00 0.00 O ATOM 0 H GLU A 23 -6.497 -3.234 5.058 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.418 -3.115 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.102 -1.513 6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.592 -0.656 6.244 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.573 -3.156 7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.208 -1.584 8.633 1.00 0.00 H new ATOM 314 N SER A 24 -9.851 -1.570 3.633 1.00 0.00 N ATOM 315 CA SER A 24 -10.118 -0.844 2.397 1.00 0.00 C ATOM 316 C SER A 24 -9.296 0.439 2.333 1.00 0.00 C ATOM 317 O SER A 24 -9.233 1.200 3.299 1.00 0.00 O ATOM 318 CB SER A 24 -11.608 -0.514 2.286 1.00 0.00 C ATOM 319 OG SER A 24 -11.950 0.586 3.111 1.00 0.00 O ATOM 0 H SER A 24 -10.687 -1.851 4.146 1.00 0.00 H new ATOM 0 HA SER A 24 -9.831 -1.482 1.561 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.857 -0.286 1.250 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.199 -1.384 2.572 1.00 0.00 H new ATOM 0 HG SER A 24 -12.907 0.778 3.021 1.00 0.00 H new ATOM 325 N PHE A 25 -8.665 0.674 1.187 1.00 0.00 N ATOM 326 CA PHE A 25 -7.845 1.864 0.995 1.00 0.00 C ATOM 327 C PHE A 25 -8.718 3.096 0.775 1.00 0.00 C ATOM 328 O PHE A 25 -9.242 3.314 -0.318 1.00 0.00 O ATOM 329 CB PHE A 25 -6.903 1.674 -0.196 1.00 0.00 C ATOM 330 CG PHE A 25 -5.731 0.783 0.104 1.00 0.00 C ATOM 331 CD1 PHE A 25 -4.821 1.122 1.092 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.540 -0.394 -0.603 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.742 0.304 1.368 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.463 -1.216 -0.330 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.563 -0.867 0.658 1.00 0.00 C ATOM 0 H PHE A 25 -8.706 0.055 0.377 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.253 2.016 1.897 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.465 1.254 -1.030 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.536 2.648 -0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.956 2.035 1.652 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.241 -0.672 -1.376 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.038 0.581 2.139 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.325 -2.130 -0.888 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.721 -1.508 0.875 1.00 0.00 H new ATOM 345 N THR A 26 -8.870 3.900 1.823 1.00 0.00 N ATOM 346 CA THR A 26 -9.680 5.110 1.747 1.00 0.00 C ATOM 347 C THR A 26 -8.859 6.345 2.097 1.00 0.00 C ATOM 348 O THR A 26 -8.091 6.338 3.059 1.00 0.00 O ATOM 349 CB THR A 26 -10.896 5.032 2.689 1.00 0.00 C ATOM 350 OG1 THR A 26 -11.419 6.344 2.924 1.00 0.00 O ATOM 351 CG2 THR A 26 -10.514 4.388 4.013 1.00 0.00 C ATOM 0 H THR A 26 -8.443 3.735 2.734 1.00 0.00 H new ATOM 0 HA THR A 26 -10.031 5.191 0.718 1.00 0.00 H new ATOM 0 HB THR A 26 -11.659 4.418 2.211 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.193 6.285 3.523 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.389 4.344 4.662 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.144 3.379 3.833 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.735 4.980 4.494 1.00 0.00 H new ATOM 359 N GLU A 27 -9.026 7.404 1.311 1.00 0.00 N ATOM 360 CA GLU A 27 -8.298 8.647 1.540 1.00 0.00 C ATOM 361 C GLU A 27 -8.896 9.420 2.712 1.00 0.00 C ATOM 362 O GLU A 27 -9.129 10.624 2.619 1.00 0.00 O ATOM 363 CB GLU A 27 -8.317 9.514 0.279 1.00 0.00 C ATOM 364 CG GLU A 27 -7.866 8.780 -0.972 1.00 0.00 C ATOM 365 CD GLU A 27 -9.021 8.153 -1.729 1.00 0.00 C ATOM 366 OE1 GLU A 27 -10.065 7.881 -1.100 1.00 0.00 O ATOM 367 OE2 GLU A 27 -8.881 7.934 -2.950 1.00 0.00 O ATOM 0 H GLU A 27 -9.658 7.426 0.511 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.266 8.395 1.783 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.327 9.892 0.124 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.673 10.380 0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.342 9.475 -1.628 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.153 8.003 -0.696 1.00 0.00 H new ATOM 374 N GLU A 28 -9.142 8.716 3.813 1.00 0.00 N ATOM 375 CA GLU A 28 -9.715 9.336 5.002 1.00 0.00 C ATOM 376 C GLU A 28 -8.955 8.912 6.256 1.00 0.00 C ATOM 377 O GLU A 28 -8.723 9.720 7.155 1.00 0.00 O ATOM 378 CB GLU A 28 -11.192 8.963 5.138 1.00 0.00 C ATOM 379 CG GLU A 28 -12.066 9.523 4.027 1.00 0.00 C ATOM 380 CD GLU A 28 -12.291 11.017 4.159 1.00 0.00 C ATOM 381 OE1 GLU A 28 -12.357 11.509 5.304 1.00 0.00 O ATOM 382 OE2 GLU A 28 -12.401 11.693 3.115 1.00 0.00 O ATOM 0 H GLU A 28 -8.954 7.718 3.906 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.629 10.417 4.893 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.284 7.877 5.149 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.562 9.324 6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.602 9.313 3.064 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.029 9.012 4.035 1.00 0.00 H new ATOM 389 N GLN A 29 -8.572 7.641 6.306 1.00 0.00 N ATOM 390 CA GLN A 29 -7.839 7.109 7.450 1.00 0.00 C ATOM 391 C GLN A 29 -6.656 6.263 6.993 1.00 0.00 C ATOM 392 O GLN A 29 -5.566 6.342 7.562 1.00 0.00 O ATOM 393 CB GLN A 29 -8.768 6.274 8.333 1.00 0.00 C ATOM 394 CG GLN A 29 -8.250 6.082 9.750 1.00 0.00 C ATOM 395 CD GLN A 29 -8.627 7.227 10.669 1.00 0.00 C ATOM 396 OE1 GLN A 29 -7.789 8.058 11.021 1.00 0.00 O ATOM 397 NE2 GLN A 29 -9.894 7.278 11.063 1.00 0.00 N ATOM 0 H GLN A 29 -8.756 6.960 5.569 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.458 7.950 8.029 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.745 6.755 8.374 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.912 5.297 7.872 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.646 5.151 10.155 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.165 5.983 9.726 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.555 6.569 10.747 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.206 8.027 11.681 1.00 0.00 H new ATOM 406 N LEU A 30 -6.876 5.454 5.963 1.00 0.00 N ATOM 407 CA LEU A 30 -5.827 4.592 5.429 1.00 0.00 C ATOM 408 C LEU A 30 -5.575 4.891 3.954 1.00 0.00 C ATOM 409 O LEU A 30 -6.418 4.613 3.101 1.00 0.00 O ATOM 410 CB LEU A 30 -6.210 3.121 5.605 1.00 0.00 C ATOM 411 CG LEU A 30 -6.802 2.739 6.961 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.779 1.584 6.811 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.697 2.381 7.944 1.00 0.00 C ATOM 0 H LEU A 30 -7.771 5.377 5.481 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.910 4.791 5.983 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.930 2.859 4.830 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.322 2.512 5.434 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.345 3.599 7.353 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.190 1.326 7.787 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.588 1.877 6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.260 0.720 6.396 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.137 2.112 8.904 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.125 1.537 7.557 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.036 3.237 8.076 1.00 0.00 H new ATOM 425 N ARG A 31 -4.409 5.457 3.662 1.00 0.00 N ATOM 426 CA ARG A 31 -4.045 5.792 2.291 1.00 0.00 C ATOM 427 C ARG A 31 -3.097 4.748 1.708 1.00 0.00 C ATOM 428 O ARG A 31 -2.094 4.376 2.318 1.00 0.00 O ATOM 429 CB ARG A 31 -3.392 7.175 2.237 1.00 0.00 C ATOM 430 CG ARG A 31 -4.379 8.306 1.999 1.00 0.00 C ATOM 431 CD ARG A 31 -4.522 8.618 0.518 1.00 0.00 C ATOM 432 NE ARG A 31 -4.828 10.026 0.282 1.00 0.00 N ATOM 433 CZ ARG A 31 -3.908 10.983 0.251 1.00 0.00 C ATOM 434 NH1 ARG A 31 -2.630 10.684 0.440 1.00 0.00 N ATOM 435 NH2 ARG A 31 -4.265 12.242 0.031 1.00 0.00 N ATOM 0 H ARG A 31 -3.700 5.693 4.356 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.957 5.804 1.693 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.865 7.355 3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.644 7.184 1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.351 8.034 2.410 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.046 9.198 2.529 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.598 8.356 0.002 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.312 7.999 0.092 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.802 10.289 0.133 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.352 9.717 0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.925 11.421 0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.247 12.476 -0.115 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.557 12.976 0.007 1.00 0.00 H new ATOM 449 N PRO A 32 -3.421 4.262 0.501 1.00 0.00 N ATOM 450 CA PRO A 32 -2.612 3.253 -0.190 1.00 0.00 C ATOM 451 C PRO A 32 -1.274 3.810 -0.665 1.00 0.00 C ATOM 452 O PRO A 32 -1.222 4.838 -1.340 1.00 0.00 O ATOM 453 CB PRO A 32 -3.482 2.859 -1.386 1.00 0.00 C ATOM 454 CG PRO A 32 -4.348 4.046 -1.632 1.00 0.00 C ATOM 455 CD PRO A 32 -4.603 4.660 -0.283 1.00 0.00 C ATOM 0 HA PRO A 32 -2.357 2.418 0.462 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.873 2.626 -2.259 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.078 1.973 -1.167 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.857 4.756 -2.297 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.283 3.754 -2.111 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.697 5.744 -0.346 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.525 4.285 0.161 1.00 0.00 H new ATOM 463 N LYS A 33 -0.193 3.124 -0.308 1.00 0.00 N ATOM 464 CA LYS A 33 1.146 3.548 -0.698 1.00 0.00 C ATOM 465 C LYS A 33 1.859 2.448 -1.478 1.00 0.00 C ATOM 466 O LYS A 33 1.699 1.262 -1.185 1.00 0.00 O ATOM 467 CB LYS A 33 1.965 3.925 0.538 1.00 0.00 C ATOM 468 CG LYS A 33 1.216 4.815 1.515 1.00 0.00 C ATOM 469 CD LYS A 33 0.843 6.146 0.884 1.00 0.00 C ATOM 470 CE LYS A 33 1.877 7.218 1.191 1.00 0.00 C ATOM 471 NZ LYS A 33 1.409 8.572 0.785 1.00 0.00 N ATOM 0 H LYS A 33 -0.219 2.271 0.251 1.00 0.00 H new ATOM 0 HA LYS A 33 1.050 4.422 -1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.273 3.014 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.875 4.434 0.220 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.313 4.306 1.854 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.833 4.989 2.396 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.752 6.025 -0.195 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.132 6.464 1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.097 7.215 2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.807 6.985 0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.142 9.275 1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.223 8.583 -0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.535 8.806 1.298 1.00 0.00 H new ATOM 485 N LEU A 34 2.648 2.848 -2.469 1.00 0.00 N ATOM 486 CA LEU A 34 3.388 1.895 -3.290 1.00 0.00 C ATOM 487 C LEU A 34 4.887 2.002 -3.030 1.00 0.00 C ATOM 488 O LEU A 34 5.452 3.096 -3.036 1.00 0.00 O ATOM 489 CB LEU A 34 3.097 2.136 -4.772 1.00 0.00 C ATOM 490 CG LEU A 34 3.260 0.926 -5.693 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.780 -0.340 -5.001 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.505 1.142 -6.996 1.00 0.00 C ATOM 0 H LEU A 34 2.792 3.825 -2.724 1.00 0.00 H new ATOM 0 HA LEU A 34 3.062 0.890 -3.021 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.075 2.504 -4.866 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.755 2.929 -5.127 1.00 0.00 H new ATOM 0 HG LEU A 34 4.319 0.810 -5.925 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.904 -1.190 -5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.364 -0.504 -4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.727 -0.235 -4.739 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.632 0.271 -7.639 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.445 1.284 -6.783 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.896 2.026 -7.501 1.00 0.00 H new ATOM 504 N LEU A 35 5.526 0.859 -2.805 1.00 0.00 N ATOM 505 CA LEU A 35 6.961 0.823 -2.546 1.00 0.00 C ATOM 506 C LEU A 35 7.741 0.584 -3.834 1.00 0.00 C ATOM 507 O LEU A 35 7.182 0.143 -4.838 1.00 0.00 O ATOM 508 CB LEU A 35 7.288 -0.270 -1.527 1.00 0.00 C ATOM 509 CG LEU A 35 6.652 -0.113 -0.145 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.912 -1.346 0.706 1.00 0.00 C ATOM 511 CD2 LEU A 35 7.181 1.136 0.545 1.00 0.00 C ATOM 0 H LEU A 35 5.073 -0.055 -2.797 1.00 0.00 H new ATOM 0 HA LEU A 35 7.256 1.790 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.977 -1.229 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.370 -0.312 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 35 5.575 -0.006 -0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.452 -1.216 1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.484 -2.222 0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.986 -1.486 0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.718 1.233 1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.262 1.058 0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.942 2.013 -0.057 1.00 0.00 H new ATOM 523 N HIS A 36 9.038 0.876 -3.797 1.00 0.00 N ATOM 524 CA HIS A 36 9.896 0.689 -4.962 1.00 0.00 C ATOM 525 C HIS A 36 9.945 -0.780 -5.371 1.00 0.00 C ATOM 526 O HIS A 36 10.498 -1.126 -6.416 1.00 0.00 O ATOM 527 CB HIS A 36 11.308 1.196 -4.667 1.00 0.00 C ATOM 528 CG HIS A 36 11.373 2.669 -4.402 1.00 0.00 C ATOM 529 ND1 HIS A 36 10.420 3.537 -3.989 1.00 0.00 N flip ATOM 530 CD2 HIS A 36 12.524 3.412 -4.560 1.00 0.00 C flip ATOM 531 CE1 HIS A 36 11.006 4.775 -3.904 1.00 0.00 C flip ATOM 532 NE2 HIS A 36 12.276 4.673 -4.254 1.00 0.00 N flip ATOM 0 H HIS A 36 9.517 1.242 -2.974 1.00 0.00 H new ATOM 0 HA HIS A 36 9.476 1.263 -5.788 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.704 0.662 -3.803 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.954 0.958 -5.512 1.00 0.00 H new ATOM 0 HD2 HIS A 36 13.479 3.024 -4.883 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.510 5.685 -3.600 1.00 0.00 H new ATOM 0 HE2 HIS A 36 12.950 5.438 -4.283 1.00 0.00 H new ATOM 540 N CYS A 37 9.365 -1.640 -4.541 1.00 0.00 N ATOM 541 CA CYS A 37 9.343 -3.072 -4.815 1.00 0.00 C ATOM 542 C CYS A 37 8.133 -3.444 -5.667 1.00 0.00 C ATOM 543 O CYS A 37 8.247 -4.205 -6.627 1.00 0.00 O ATOM 544 CB CYS A 37 9.321 -3.862 -3.506 1.00 0.00 C ATOM 545 SG CYS A 37 7.847 -3.561 -2.479 1.00 0.00 S ATOM 0 H CYS A 37 8.904 -1.370 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 37 10.247 -3.325 -5.369 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.379 -4.926 -3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.210 -3.611 -2.928 1.00 0.00 H new ATOM 0 HG CYS A 37 7.885 -4.328 -1.430 1.00 0.00 H new ATOM 550 N GLY A 38 6.974 -2.901 -5.308 1.00 0.00 N ATOM 551 CA GLY A 38 5.759 -3.187 -6.049 1.00 0.00 C ATOM 552 C GLY A 38 4.570 -3.432 -5.142 1.00 0.00 C ATOM 553 O GLY A 38 3.428 -3.163 -5.516 1.00 0.00 O ATOM 0 H GLY A 38 6.854 -2.268 -4.517 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.538 -2.352 -6.715 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.919 -4.063 -6.678 1.00 0.00 H new ATOM 557 N HIS A 39 4.837 -3.945 -3.945 1.00 0.00 N ATOM 558 CA HIS A 39 3.779 -4.227 -2.981 1.00 0.00 C ATOM 559 C HIS A 39 3.105 -2.938 -2.521 1.00 0.00 C ATOM 560 O HIS A 39 3.754 -1.902 -2.377 1.00 0.00 O ATOM 561 CB HIS A 39 4.345 -4.978 -1.776 1.00 0.00 C ATOM 562 CG HIS A 39 4.714 -6.399 -2.075 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.911 -6.963 -1.685 1.00 0.00 N ATOM 564 CD2 HIS A 39 4.036 -7.371 -2.728 1.00 0.00 C ATOM 565 CE1 HIS A 39 5.953 -8.221 -2.087 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.827 -8.493 -2.722 1.00 0.00 N ATOM 0 H HIS A 39 5.776 -4.174 -3.620 1.00 0.00 H new ATOM 0 HA HIS A 39 3.032 -4.852 -3.471 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.227 -4.451 -1.411 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.610 -4.964 -0.971 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.055 -7.281 -3.171 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.769 -8.910 -1.924 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.585 -9.391 -3.140 1.00 0.00 H new ATOM 574 N THR A 40 1.797 -3.009 -2.293 1.00 0.00 N ATOM 575 CA THR A 40 1.034 -1.848 -1.852 1.00 0.00 C ATOM 576 C THR A 40 0.621 -1.984 -0.391 1.00 0.00 C ATOM 577 O THR A 40 0.043 -2.996 0.008 1.00 0.00 O ATOM 578 CB THR A 40 -0.226 -1.643 -2.713 1.00 0.00 C ATOM 579 OG1 THR A 40 0.128 -1.610 -4.100 1.00 0.00 O ATOM 580 CG2 THR A 40 -0.936 -0.351 -2.336 1.00 0.00 C ATOM 0 H THR A 40 1.244 -3.859 -2.407 1.00 0.00 H new ATOM 0 HA THR A 40 1.686 -0.981 -1.963 1.00 0.00 H new ATOM 0 HB THR A 40 -0.903 -2.478 -2.530 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.664 -1.801 -4.644 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.823 -0.228 -2.958 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.231 -0.390 -1.287 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.264 0.493 -2.492 1.00 0.00 H new ATOM 588 N ILE A 41 0.920 -0.961 0.402 1.00 0.00 N ATOM 589 CA ILE A 41 0.576 -0.967 1.818 1.00 0.00 C ATOM 590 C ILE A 41 -0.014 0.372 2.247 1.00 0.00 C ATOM 591 O ILE A 41 0.325 1.419 1.693 1.00 0.00 O ATOM 592 CB ILE A 41 1.805 -1.277 2.694 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.598 -2.444 2.103 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.375 -1.590 4.119 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.768 -2.875 2.959 1.00 0.00 C ATOM 0 H ILE A 41 1.400 -0.117 0.088 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.168 -1.751 1.958 1.00 0.00 H new ATOM 0 HB ILE A 41 2.449 -0.398 2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.929 -3.293 1.962 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.965 -2.161 1.117 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.255 -1.807 4.725 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.849 -0.732 4.537 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.713 -2.456 4.117 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.284 -3.706 2.478 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.458 -2.040 3.079 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.406 -3.190 3.938 1.00 0.00 H new ATOM 607 N CYS A 42 -0.898 0.333 3.238 1.00 0.00 N ATOM 608 CA CYS A 42 -1.535 1.543 3.743 1.00 0.00 C ATOM 609 C CYS A 42 -0.545 2.388 4.540 1.00 0.00 C ATOM 610 O CYS A 42 0.363 1.858 5.181 1.00 0.00 O ATOM 611 CB CYS A 42 -2.736 1.183 4.621 1.00 0.00 C ATOM 612 SG CYS A 42 -2.290 0.471 6.237 1.00 0.00 S ATOM 0 H CYS A 42 -1.190 -0.524 3.708 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.878 2.126 2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.335 2.079 4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.365 0.473 4.084 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.052 -0.552 6.486 1.00 0.00 H new ATOM 617 N ARG A 43 -0.727 3.703 4.493 1.00 0.00 N ATOM 618 CA ARG A 43 0.150 4.622 5.209 1.00 0.00 C ATOM 619 C ARG A 43 0.266 4.229 6.679 1.00 0.00 C ATOM 620 O ARG A 43 1.303 4.437 7.307 1.00 0.00 O ATOM 621 CB ARG A 43 -0.372 6.055 5.092 1.00 0.00 C ATOM 622 CG ARG A 43 -1.482 6.381 6.079 1.00 0.00 C ATOM 623 CD ARG A 43 -1.438 7.840 6.504 1.00 0.00 C ATOM 624 NE ARG A 43 -2.766 8.357 6.823 1.00 0.00 N ATOM 625 CZ ARG A 43 -3.484 9.101 5.990 1.00 0.00 C ATOM 626 NH1 ARG A 43 -3.006 9.413 4.793 1.00 0.00 N ATOM 627 NH2 ARG A 43 -4.685 9.534 6.353 1.00 0.00 N ATOM 0 H ARG A 43 -1.474 4.156 3.967 1.00 0.00 H new ATOM 0 HA ARG A 43 1.140 4.566 4.757 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.455 6.748 5.246 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.739 6.218 4.079 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.449 6.162 5.626 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.389 5.742 6.957 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.790 7.945 7.374 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.999 8.437 5.705 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.164 8.134 7.736 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.084 9.081 4.510 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.560 9.985 4.156 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.057 9.295 7.272 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.236 10.106 5.713 1.00 0.00 H new ATOM 641 N GLN A 44 -0.807 3.661 7.220 1.00 0.00 N ATOM 642 CA GLN A 44 -0.826 3.241 8.617 1.00 0.00 C ATOM 643 C GLN A 44 0.278 2.227 8.895 1.00 0.00 C ATOM 644 O GLN A 44 0.996 2.332 9.890 1.00 0.00 O ATOM 645 CB GLN A 44 -2.187 2.640 8.972 1.00 0.00 C ATOM 646 CG GLN A 44 -2.135 1.655 10.129 1.00 0.00 C ATOM 647 CD GLN A 44 -3.499 1.397 10.738 1.00 0.00 C ATOM 648 OE1 GLN A 44 -4.405 0.837 9.945 1.00 0.00 O flip ATOM 649 NE2 GLN A 44 -3.736 1.697 11.908 1.00 0.00 N flip ATOM 0 H GLN A 44 -1.674 3.481 6.713 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.652 4.120 9.237 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.876 3.446 9.223 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.592 2.136 8.095 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.713 0.713 9.780 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.465 2.039 10.898 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.010 2.126 12.482 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.659 1.517 12.304 1.00 0.00 H new ATOM 658 N CYS A 45 0.409 1.244 8.010 1.00 0.00 N ATOM 659 CA CYS A 45 1.426 0.210 8.160 1.00 0.00 C ATOM 660 C CYS A 45 2.786 0.711 7.683 1.00 0.00 C ATOM 661 O CYS A 45 3.824 0.339 8.232 1.00 0.00 O ATOM 662 CB CYS A 45 1.028 -1.043 7.376 1.00 0.00 C ATOM 663 SG CYS A 45 -0.446 -1.891 8.028 1.00 0.00 S ATOM 0 H CYS A 45 -0.177 1.142 7.181 1.00 0.00 H new ATOM 0 HA CYS A 45 1.502 -0.040 9.218 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.845 -0.766 6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.866 -1.741 7.377 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.517 -1.314 7.569 1.00 0.00 H new ATOM 668 N LEU A 46 2.773 1.556 6.659 1.00 0.00 N ATOM 669 CA LEU A 46 4.005 2.110 6.108 1.00 0.00 C ATOM 670 C LEU A 46 4.690 3.025 7.118 1.00 0.00 C ATOM 671 O LEU A 46 5.917 3.064 7.201 1.00 0.00 O ATOM 672 CB LEU A 46 3.710 2.881 4.821 1.00 0.00 C ATOM 673 CG LEU A 46 4.907 3.565 4.159 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.591 2.619 3.184 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.469 4.839 3.450 1.00 0.00 C ATOM 0 H LEU A 46 1.923 1.873 6.193 1.00 0.00 H new ATOM 0 HA LEU A 46 4.677 1.282 5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.267 2.192 4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.959 3.640 5.040 1.00 0.00 H new ATOM 0 HG LEU A 46 5.623 3.833 4.936 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.440 3.123 2.723 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.940 1.736 3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.883 2.319 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.334 5.312 2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.733 4.594 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.026 5.524 4.173 1.00 0.00 H new ATOM 687 N GLU A 47 3.888 3.759 7.883 1.00 0.00 N ATOM 688 CA GLU A 47 4.418 4.673 8.888 1.00 0.00 C ATOM 689 C GLU A 47 5.197 3.913 9.958 1.00 0.00 C ATOM 690 O GLU A 47 6.330 4.265 10.286 1.00 0.00 O ATOM 691 CB GLU A 47 3.283 5.468 9.536 1.00 0.00 C ATOM 692 CG GLU A 47 2.889 6.711 8.756 1.00 0.00 C ATOM 693 CD GLU A 47 3.669 7.939 9.183 1.00 0.00 C ATOM 694 OE1 GLU A 47 4.904 7.949 9.001 1.00 0.00 O ATOM 695 OE2 GLU A 47 3.045 8.890 9.699 1.00 0.00 O ATOM 0 H GLU A 47 2.870 3.739 7.826 1.00 0.00 H new ATOM 0 HA GLU A 47 5.098 5.364 8.390 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.411 4.822 9.639 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.584 5.761 10.542 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.050 6.534 7.693 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.823 6.897 8.890 1.00 0.00 H new ATOM 702 N LYS A 48 4.580 2.868 10.500 1.00 0.00 N ATOM 703 CA LYS A 48 5.213 2.056 11.533 1.00 0.00 C ATOM 704 C LYS A 48 6.593 1.586 11.085 1.00 0.00 C ATOM 705 O LYS A 48 7.530 1.529 11.883 1.00 0.00 O ATOM 706 CB LYS A 48 4.335 0.849 11.870 1.00 0.00 C ATOM 707 CG LYS A 48 3.315 1.125 12.961 1.00 0.00 C ATOM 708 CD LYS A 48 1.984 1.571 12.379 1.00 0.00 C ATOM 709 CE LYS A 48 0.836 1.297 13.339 1.00 0.00 C ATOM 710 NZ LYS A 48 0.410 -0.129 13.301 1.00 0.00 N ATOM 0 H LYS A 48 3.642 2.563 10.241 1.00 0.00 H new ATOM 0 HA LYS A 48 5.330 2.672 12.425 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.813 0.527 10.969 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.973 0.022 12.181 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.169 0.226 13.560 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.697 1.895 13.631 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.024 2.636 12.152 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.805 1.051 11.438 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.140 1.558 14.353 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.010 1.936 13.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.374 -0.275 13.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.096 -0.372 12.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.210 -0.738 13.568 1.00 0.00 H new ATOM 724 N LEU A 49 6.712 1.250 9.805 1.00 0.00 N ATOM 725 CA LEU A 49 7.979 0.786 9.251 1.00 0.00 C ATOM 726 C LEU A 49 8.981 1.931 9.149 1.00 0.00 C ATOM 727 O LEU A 49 10.094 1.846 9.670 1.00 0.00 O ATOM 728 CB LEU A 49 7.757 0.163 7.872 1.00 0.00 C ATOM 729 CG LEU A 49 6.774 -1.007 7.814 1.00 0.00 C ATOM 730 CD1 LEU A 49 6.386 -1.308 6.375 1.00 0.00 C ATOM 731 CD2 LEU A 49 7.372 -2.240 8.476 1.00 0.00 C ATOM 0 H LEU A 49 5.947 1.290 9.132 1.00 0.00 H new ATOM 0 HA LEU A 49 8.386 0.031 9.923 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.404 0.942 7.196 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.719 -0.178 7.490 1.00 0.00 H new ATOM 0 HG LEU A 49 5.873 -0.727 8.360 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.686 -2.143 6.354 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.916 -0.429 5.934 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.278 -1.567 5.804 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.658 -3.062 8.425 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.289 -2.522 7.958 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.598 -2.019 9.519 1.00 0.00 H new ATOM 743 N LEU A 50 8.579 3.004 8.476 1.00 0.00 N ATOM 744 CA LEU A 50 9.441 4.169 8.307 1.00 0.00 C ATOM 745 C LEU A 50 9.948 4.671 9.655 1.00 0.00 C ATOM 746 O LEU A 50 11.124 5.001 9.803 1.00 0.00 O ATOM 747 CB LEU A 50 8.686 5.286 7.585 1.00 0.00 C ATOM 748 CG LEU A 50 9.531 6.209 6.706 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.675 6.845 5.622 1.00 0.00 C ATOM 750 CD2 LEU A 50 10.207 7.278 7.551 1.00 0.00 C ATOM 0 H LEU A 50 7.662 3.091 8.039 1.00 0.00 H new ATOM 0 HA LEU A 50 10.299 3.871 7.705 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.914 4.832 6.964 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.177 5.895 8.332 1.00 0.00 H new ATOM 0 HG LEU A 50 10.305 5.612 6.224 1.00 0.00 H new ATOM 0 HD11 LEU A 50 9.293 7.498 5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.239 6.065 4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.878 7.428 6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.804 7.926 6.909 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.449 7.872 8.061 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.853 6.803 8.289 1.00 0.00 H new ATOM 762 N ALA A 51 9.053 4.724 10.636 1.00 0.00 N ATOM 763 CA ALA A 51 9.411 5.181 11.973 1.00 0.00 C ATOM 764 C ALA A 51 10.743 4.588 12.418 1.00 0.00 C ATOM 765 O ALA A 51 11.704 5.314 12.669 1.00 0.00 O ATOM 766 CB ALA A 51 8.313 4.823 12.964 1.00 0.00 C ATOM 0 H ALA A 51 8.075 4.456 10.530 1.00 0.00 H new ATOM 0 HA ALA A 51 9.519 6.265 11.943 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.593 5.170 13.959 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.381 5.301 12.662 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.177 3.742 12.982 1.00 0.00 H new ATOM 827 N GLY A 56 15.345 4.467 4.558 1.00 0.00 N ATOM 828 CA GLY A 56 14.306 3.907 3.714 1.00 0.00 C ATOM 829 C GLY A 56 13.299 3.090 4.499 1.00 0.00 C ATOM 830 O GLY A 56 13.264 3.150 5.729 1.00 0.00 O ATOM 0 HA2 GLY A 56 13.789 4.714 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.763 3.278 2.950 1.00 0.00 H new ATOM 834 N VAL A 57 12.475 2.327 3.789 1.00 0.00 N ATOM 835 CA VAL A 57 11.461 1.495 4.427 1.00 0.00 C ATOM 836 C VAL A 57 11.605 0.036 4.008 1.00 0.00 C ATOM 837 O VAL A 57 11.515 -0.293 2.825 1.00 0.00 O ATOM 838 CB VAL A 57 10.040 1.979 4.082 1.00 0.00 C ATOM 839 CG1 VAL A 57 8.999 1.047 4.683 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.833 3.407 4.566 1.00 0.00 C ATOM 0 H VAL A 57 12.489 2.267 2.771 1.00 0.00 H new ATOM 0 HA VAL A 57 11.614 1.578 5.503 1.00 0.00 H new ATOM 0 HB VAL A 57 9.922 1.966 2.998 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.001 1.404 4.429 1.00 0.00 H new ATOM 0 HG12 VAL A 57 9.137 0.042 4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.112 1.026 5.767 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.824 3.734 4.314 1.00 0.00 H new ATOM 0 HG22 VAL A 57 9.969 3.448 5.647 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.558 4.063 4.084 1.00 0.00 H new ATOM 850 N ARG A 58 11.828 -0.835 4.987 1.00 0.00 N ATOM 851 CA ARG A 58 11.984 -2.260 4.720 1.00 0.00 C ATOM 852 C ARG A 58 10.625 -2.937 4.568 1.00 0.00 C ATOM 853 O ARG A 58 9.812 -2.937 5.493 1.00 0.00 O ATOM 854 CB ARG A 58 12.775 -2.927 5.847 1.00 0.00 C ATOM 855 CG ARG A 58 12.860 -4.439 5.718 1.00 0.00 C ATOM 856 CD ARG A 58 13.310 -5.085 7.020 1.00 0.00 C ATOM 857 NE ARG A 58 12.260 -5.058 8.035 1.00 0.00 N ATOM 858 CZ ARG A 58 12.353 -5.682 9.204 1.00 0.00 C ATOM 859 NH1 ARG A 58 13.441 -6.378 9.504 1.00 0.00 N ATOM 860 NH2 ARG A 58 11.355 -5.610 10.076 1.00 0.00 N ATOM 0 H ARG A 58 11.905 -0.579 5.971 1.00 0.00 H new ATOM 0 HA ARG A 58 12.532 -2.371 3.784 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.784 -2.515 5.865 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.312 -2.678 6.802 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.886 -4.836 5.431 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.557 -4.699 4.922 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.604 -6.117 6.830 1.00 0.00 H new ATOM 0 HD3 ARG A 58 14.192 -4.566 7.396 1.00 0.00 H new ATOM 0 HE ARG A 58 11.409 -4.532 7.835 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.210 -6.435 8.836 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.509 -6.856 10.403 1.00 0.00 H new ATOM 0 HH21 ARG A 58 10.517 -5.076 9.849 1.00 0.00 H new ATOM 0 HH22 ARG A 58 11.426 -6.089 10.974 1.00 0.00 H new ATOM 874 N CYS A 59 10.385 -3.512 3.394 1.00 0.00 N ATOM 875 CA CYS A 59 9.125 -4.192 3.118 1.00 0.00 C ATOM 876 C CYS A 59 9.093 -5.567 3.779 1.00 0.00 C ATOM 877 O CYS A 59 9.950 -6.418 3.540 1.00 0.00 O ATOM 878 CB CYS A 59 8.917 -4.333 1.609 1.00 0.00 C ATOM 879 SG CYS A 59 7.279 -4.979 1.142 1.00 0.00 S ATOM 0 H CYS A 59 11.047 -3.520 2.618 1.00 0.00 H new ATOM 0 HA CYS A 59 8.317 -3.590 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 59 9.059 -3.359 1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.685 -4.994 1.207 1.00 0.00 H new ATOM 0 HG CYS A 59 6.371 -4.083 1.393 1.00 0.00 H new ATOM 884 N PRO A 60 8.081 -5.791 4.630 1.00 0.00 N ATOM 885 CA PRO A 60 7.912 -7.061 5.342 1.00 0.00 C ATOM 886 C PRO A 60 7.510 -8.199 4.410 1.00 0.00 C ATOM 887 O PRO A 60 7.259 -9.320 4.854 1.00 0.00 O ATOM 888 CB PRO A 60 6.789 -6.763 6.338 1.00 0.00 C ATOM 889 CG PRO A 60 6.020 -5.648 5.719 1.00 0.00 C ATOM 890 CD PRO A 60 7.024 -4.822 4.963 1.00 0.00 C ATOM 0 HA PRO A 60 8.839 -7.392 5.811 1.00 0.00 H new ATOM 0 HB2 PRO A 60 6.159 -7.638 6.497 1.00 0.00 H new ATOM 0 HB3 PRO A 60 7.188 -6.476 7.311 1.00 0.00 H new ATOM 0 HG2 PRO A 60 5.247 -6.030 5.052 1.00 0.00 H new ATOM 0 HG3 PRO A 60 5.517 -5.051 6.480 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.588 -4.380 4.067 1.00 0.00 H new ATOM 0 HD3 PRO A 60 7.408 -4.001 5.569 1.00 0.00 H new ATOM 898 N PHE A 61 7.449 -7.904 3.116 1.00 0.00 N ATOM 899 CA PHE A 61 7.076 -8.903 2.121 1.00 0.00 C ATOM 900 C PHE A 61 8.292 -9.347 1.313 1.00 0.00 C ATOM 901 O PHE A 61 8.626 -10.531 1.271 1.00 0.00 O ATOM 902 CB PHE A 61 6.004 -8.344 1.184 1.00 0.00 C ATOM 903 CG PHE A 61 4.727 -7.978 1.885 1.00 0.00 C ATOM 904 CD1 PHE A 61 4.117 -8.870 2.752 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.137 -6.741 1.677 1.00 0.00 C ATOM 906 CE1 PHE A 61 2.941 -8.535 3.398 1.00 0.00 C ATOM 907 CE2 PHE A 61 2.962 -6.401 2.321 1.00 0.00 C ATOM 908 CZ PHE A 61 2.364 -7.299 3.183 1.00 0.00 C ATOM 0 H PHE A 61 7.653 -6.981 2.732 1.00 0.00 H new ATOM 0 HA PHE A 61 6.675 -9.770 2.646 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.398 -7.462 0.680 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.787 -9.082 0.412 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.565 -9.837 2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.601 -6.035 1.004 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.474 -9.240 4.070 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.512 -5.434 2.150 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.447 -7.035 3.688 1.00 0.00 H new ATOM 918 N CYS A 62 8.951 -8.387 0.671 1.00 0.00 N ATOM 919 CA CYS A 62 10.129 -8.677 -0.137 1.00 0.00 C ATOM 920 C CYS A 62 11.403 -8.242 0.583 1.00 0.00 C ATOM 921 O CYS A 62 12.484 -8.771 0.327 1.00 0.00 O ATOM 922 CB CYS A 62 10.030 -7.972 -1.491 1.00 0.00 C ATOM 923 SG CYS A 62 9.820 -6.166 -1.376 1.00 0.00 S ATOM 0 H CYS A 62 8.689 -7.402 0.695 1.00 0.00 H new ATOM 0 HA CYS A 62 10.173 -9.754 -0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 62 10.930 -8.186 -2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.190 -8.390 -2.046 1.00 0.00 H new ATOM 0 HG CYS A 62 8.834 -5.894 -0.574 1.00 0.00 H new ATOM 928 N SER A 63 11.265 -7.276 1.485 1.00 0.00 N ATOM 929 CA SER A 63 12.405 -6.767 2.240 1.00 0.00 C ATOM 930 C SER A 63 13.279 -5.872 1.368 1.00 0.00 C ATOM 931 O SER A 63 14.506 -5.960 1.401 1.00 0.00 O ATOM 932 CB SER A 63 13.235 -7.927 2.794 1.00 0.00 C ATOM 933 OG SER A 63 14.131 -7.480 3.797 1.00 0.00 O ATOM 0 H SER A 63 10.376 -6.830 1.711 1.00 0.00 H new ATOM 0 HA SER A 63 12.023 -6.173 3.071 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.572 -8.688 3.207 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.795 -8.397 1.985 1.00 0.00 H new ATOM 0 HG SER A 63 14.734 -6.805 3.420 1.00 0.00 H new ATOM 939 N LYS A 64 12.637 -5.010 0.586 1.00 0.00 N ATOM 940 CA LYS A 64 13.353 -4.096 -0.296 1.00 0.00 C ATOM 941 C LYS A 64 13.194 -2.653 0.171 1.00 0.00 C ATOM 942 O LYS A 64 12.117 -2.068 0.054 1.00 0.00 O ATOM 943 CB LYS A 64 12.845 -4.237 -1.732 1.00 0.00 C ATOM 944 CG LYS A 64 13.323 -5.502 -2.424 1.00 0.00 C ATOM 945 CD LYS A 64 12.742 -5.625 -3.823 1.00 0.00 C ATOM 946 CE LYS A 64 13.626 -4.942 -4.856 1.00 0.00 C ATOM 947 NZ LYS A 64 12.930 -4.783 -6.163 1.00 0.00 N ATOM 0 H LYS A 64 11.621 -4.925 0.545 1.00 0.00 H new ATOM 0 HA LYS A 64 14.411 -4.355 -0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.755 -4.226 -1.726 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.169 -3.372 -2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.412 -5.498 -2.480 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.037 -6.372 -1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.628 -6.678 -4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 64 11.746 -5.182 -3.845 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.929 -3.963 -4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.536 -5.525 -4.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 13.596 -4.408 -6.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.574 -5.707 -6.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 12.133 -4.123 -6.054 1.00 0.00 H new ATOM 961 N ILE A 65 14.273 -2.084 0.699 1.00 0.00 N ATOM 962 CA ILE A 65 14.253 -0.708 1.180 1.00 0.00 C ATOM 963 C ILE A 65 13.725 0.241 0.110 1.00 0.00 C ATOM 964 O ILE A 65 14.205 0.245 -1.024 1.00 0.00 O ATOM 965 CB ILE A 65 15.655 -0.244 1.616 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.281 -1.264 2.570 1.00 0.00 C ATOM 967 CG2 ILE A 65 15.578 1.126 2.274 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.444 -1.532 3.801 1.00 0.00 C ATOM 0 H ILE A 65 15.172 -2.555 0.804 1.00 0.00 H new ATOM 0 HA ILE A 65 13.587 -0.685 2.043 1.00 0.00 H new ATOM 0 HB ILE A 65 16.287 -0.167 0.731 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.437 -2.201 2.036 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.263 -0.906 2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 65 16.577 1.441 2.577 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.169 1.847 1.566 1.00 0.00 H new ATOM 0 HG23 ILE A 65 14.933 1.073 3.151 1.00 0.00 H new ATOM 0 HD11 ILE A 65 15.948 -2.264 4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.309 -0.605 4.358 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.471 -1.920 3.502 1.00 0.00 H new ATOM 980 N THR A 66 12.734 1.047 0.478 1.00 0.00 N ATOM 981 CA THR A 66 12.141 2.002 -0.449 1.00 0.00 C ATOM 982 C THR A 66 13.071 3.186 -0.690 1.00 0.00 C ATOM 983 O THR A 66 13.039 3.806 -1.753 1.00 0.00 O ATOM 984 CB THR A 66 10.788 2.525 0.071 1.00 0.00 C ATOM 985 OG1 THR A 66 9.969 1.428 0.492 1.00 0.00 O ATOM 986 CG2 THR A 66 10.066 3.321 -1.005 1.00 0.00 C ATOM 0 H THR A 66 12.325 1.057 1.412 1.00 0.00 H new ATOM 0 HA THR A 66 11.981 1.472 -1.388 1.00 0.00 H new ATOM 0 HB THR A 66 10.978 3.182 0.919 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.824 0.819 -0.262 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.114 3.680 -0.615 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.680 4.171 -1.302 1.00 0.00 H new ATOM 0 HG23 THR A 66 9.886 2.683 -1.870 1.00 0.00 H new ATOM 994 N ARG A 67 13.900 3.493 0.303 1.00 0.00 N ATOM 995 CA ARG A 67 14.839 4.602 0.199 1.00 0.00 C ATOM 996 C ARG A 67 14.100 5.928 0.038 1.00 0.00 C ATOM 997 O ARG A 67 14.345 6.676 -0.908 1.00 0.00 O ATOM 998 CB ARG A 67 15.785 4.388 -0.984 1.00 0.00 C ATOM 999 CG ARG A 67 16.995 3.531 -0.649 1.00 0.00 C ATOM 1000 CD ARG A 67 16.743 2.065 -0.960 1.00 0.00 C ATOM 1001 NE ARG A 67 16.605 1.825 -2.394 1.00 0.00 N ATOM 1002 CZ ARG A 67 17.637 1.713 -3.223 1.00 0.00 C ATOM 1003 NH1 ARG A 67 18.876 1.818 -2.762 1.00 0.00 N ATOM 1004 NH2 ARG A 67 17.431 1.496 -4.516 1.00 0.00 N ATOM 0 H ARG A 67 13.940 2.989 1.189 1.00 0.00 H new ATOM 0 HA ARG A 67 15.421 4.639 1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.233 3.920 -1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.126 5.358 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 67 17.858 3.881 -1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 67 17.240 3.643 0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 67 17.565 1.465 -0.570 1.00 0.00 H new ATOM 0 HD3 ARG A 67 15.838 1.736 -0.449 1.00 0.00 H new ATOM 0 HE ARG A 67 15.665 1.739 -2.780 1.00 0.00 H new ATOM 0 HH11 ARG A 67 19.038 1.985 -1.769 1.00 0.00 H new ATOM 0 HH12 ARG A 67 19.667 1.732 -3.400 1.00 0.00 H new ATOM 0 HH21 ARG A 67 16.479 1.415 -4.874 1.00 0.00 H new ATOM 0 HH22 ARG A 67 18.224 1.410 -5.151 1.00 0.00 H new ATOM 1018 N ILE A 68 13.193 6.209 0.968 1.00 0.00 N ATOM 1019 CA ILE A 68 12.419 7.444 0.930 1.00 0.00 C ATOM 1020 C ILE A 68 12.403 8.125 2.295 1.00 0.00 C ATOM 1021 O ILE A 68 12.407 7.463 3.333 1.00 0.00 O ATOM 1022 CB ILE A 68 10.969 7.185 0.482 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.413 5.938 1.172 1.00 0.00 C ATOM 1024 CG2 ILE A 68 10.901 7.034 -1.031 1.00 0.00 C ATOM 1025 CD1 ILE A 68 8.939 6.032 1.496 1.00 0.00 C ATOM 0 H ILE A 68 12.976 5.599 1.756 1.00 0.00 H new ATOM 0 HA ILE A 68 12.904 8.098 0.206 1.00 0.00 H new ATOM 0 HB ILE A 68 10.358 8.040 0.771 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.581 5.073 0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.969 5.765 2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.870 6.851 -1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 68 11.261 7.947 -1.504 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.524 6.195 -1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.614 5.113 1.983 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.766 6.877 2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.373 6.174 0.576 1.00 0.00 H new ATOM 1037 N THR A 69 12.384 9.454 2.286 1.00 0.00 N ATOM 1038 CA THR A 69 12.367 10.227 3.522 1.00 0.00 C ATOM 1039 C THR A 69 10.939 10.476 3.994 1.00 0.00 C ATOM 1040 O THR A 69 10.654 10.432 5.191 1.00 0.00 O ATOM 1041 CB THR A 69 13.082 11.580 3.349 1.00 0.00 C ATOM 1042 OG1 THR A 69 12.144 12.580 2.935 1.00 0.00 O ATOM 1043 CG2 THR A 69 14.202 11.473 2.325 1.00 0.00 C ATOM 0 H THR A 69 12.380 10.018 1.436 1.00 0.00 H new ATOM 0 HA THR A 69 12.897 9.638 4.271 1.00 0.00 H new ATOM 0 HB THR A 69 13.514 11.863 4.309 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.606 13.438 2.829 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.692 12.441 2.220 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.929 10.732 2.657 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.788 11.170 1.363 1.00 0.00 H new ATOM 1051 N SER A 70 10.044 10.738 3.047 1.00 0.00 N ATOM 1052 CA SER A 70 8.645 10.998 3.368 1.00 0.00 C ATOM 1053 C SER A 70 7.740 9.942 2.741 1.00 0.00 C ATOM 1054 O SER A 70 8.174 9.154 1.900 1.00 0.00 O ATOM 1055 CB SER A 70 8.238 12.389 2.880 1.00 0.00 C ATOM 1056 OG SER A 70 7.206 12.930 3.685 1.00 0.00 O ATOM 0 H SER A 70 10.262 10.776 2.051 1.00 0.00 H new ATOM 0 HA SER A 70 8.531 10.953 4.451 1.00 0.00 H new ATOM 0 HB2 SER A 70 9.103 13.052 2.898 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.903 12.331 1.844 1.00 0.00 H new ATOM 0 HG SER A 70 6.965 13.820 3.353 1.00 0.00 H new ATOM 1062 N LEU A 71 6.478 9.932 3.158 1.00 0.00 N ATOM 1063 CA LEU A 71 5.509 8.973 2.639 1.00 0.00 C ATOM 1064 C LEU A 71 5.109 9.323 1.209 1.00 0.00 C ATOM 1065 O LEU A 71 4.776 8.444 0.412 1.00 0.00 O ATOM 1066 CB LEU A 71 4.268 8.937 3.533 1.00 0.00 C ATOM 1067 CG LEU A 71 4.528 8.901 5.039 1.00 0.00 C ATOM 1068 CD1 LEU A 71 3.275 9.294 5.806 1.00 0.00 C ATOM 1069 CD2 LEU A 71 5.005 7.520 5.465 1.00 0.00 C ATOM 0 H LEU A 71 6.102 10.577 3.853 1.00 0.00 H new ATOM 0 HA LEU A 71 5.976 7.988 2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.659 9.813 3.310 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.677 8.061 3.265 1.00 0.00 H new ATOM 0 HG LEU A 71 5.312 9.622 5.270 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.479 9.263 6.876 1.00 0.00 H new ATOM 0 HD12 LEU A 71 2.977 10.303 5.523 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.470 8.598 5.569 1.00 0.00 H new ATOM 0 HD21 LEU A 71 5.185 7.513 6.540 1.00 0.00 H new ATOM 0 HD22 LEU A 71 4.243 6.780 5.220 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.929 7.276 4.941 1.00 0.00 H new ATOM 1081 N THR A 72 5.145 10.612 0.888 1.00 0.00 N ATOM 1082 CA THR A 72 4.788 11.079 -0.446 1.00 0.00 C ATOM 1083 C THR A 72 5.909 10.805 -1.442 1.00 0.00 C ATOM 1084 O THR A 72 5.668 10.686 -2.643 1.00 0.00 O ATOM 1085 CB THR A 72 4.472 12.586 -0.448 1.00 0.00 C ATOM 1086 OG1 THR A 72 4.138 13.015 -1.773 1.00 0.00 O ATOM 1087 CG2 THR A 72 5.657 13.389 0.067 1.00 0.00 C ATOM 0 H THR A 72 5.418 11.352 1.534 1.00 0.00 H new ATOM 0 HA THR A 72 3.896 10.528 -0.746 1.00 0.00 H new ATOM 0 HB THR A 72 3.623 12.757 0.214 1.00 0.00 H new ATOM 0 HG1 THR A 72 3.937 13.974 -1.765 1.00 0.00 H new ATOM 0 HG21 THR A 72 5.410 14.450 0.056 1.00 0.00 H new ATOM 0 HG22 THR A 72 5.890 13.081 1.086 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.522 13.212 -0.572 1.00 0.00 H new ATOM 1095 N GLN A 73 7.134 10.707 -0.936 1.00 0.00 N ATOM 1096 CA GLN A 73 8.292 10.447 -1.783 1.00 0.00 C ATOM 1097 C GLN A 73 8.119 9.144 -2.557 1.00 0.00 C ATOM 1098 O GLN A 73 8.147 9.132 -3.788 1.00 0.00 O ATOM 1099 CB GLN A 73 9.566 10.388 -0.939 1.00 0.00 C ATOM 1100 CG GLN A 73 10.262 11.731 -0.793 1.00 0.00 C ATOM 1101 CD GLN A 73 10.410 12.458 -2.115 1.00 0.00 C ATOM 1102 OE1 GLN A 73 9.929 13.580 -2.278 1.00 0.00 O ATOM 1103 NE2 GLN A 73 11.079 11.821 -3.069 1.00 0.00 N ATOM 0 H GLN A 73 7.350 10.804 0.056 1.00 0.00 H new ATOM 0 HA GLN A 73 8.377 11.265 -2.499 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.318 10.007 0.052 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.258 9.677 -1.390 1.00 0.00 H new ATOM 0 HG2 GLN A 73 9.697 12.355 -0.101 1.00 0.00 H new ATOM 0 HG3 GLN A 73 11.248 11.579 -0.354 1.00 0.00 H new ATOM 0 HE21 GLN A 73 11.461 10.892 -2.891 1.00 0.00 H new ATOM 0 HE22 GLN A 73 11.211 12.261 -3.980 1.00 0.00 H new ATOM 1112 N LEU A 74 7.941 8.048 -1.827 1.00 0.00 N ATOM 1113 CA LEU A 74 7.764 6.738 -2.444 1.00 0.00 C ATOM 1114 C LEU A 74 6.653 6.774 -3.488 1.00 0.00 C ATOM 1115 O LEU A 74 5.950 7.775 -3.629 1.00 0.00 O ATOM 1116 CB LEU A 74 7.444 5.689 -1.378 1.00 0.00 C ATOM 1117 CG LEU A 74 6.322 6.045 -0.402 1.00 0.00 C ATOM 1118 CD1 LEU A 74 5.000 6.193 -1.139 1.00 0.00 C ATOM 1119 CD2 LEU A 74 6.211 4.991 0.690 1.00 0.00 C ATOM 0 H LEU A 74 7.915 8.041 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 74 8.696 6.469 -2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 74 7.180 4.758 -1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 74 8.350 5.495 -0.804 1.00 0.00 H new ATOM 0 HG LEU A 74 6.562 7.000 0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.214 6.446 -0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 74 5.085 6.985 -1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.753 5.254 -1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.408 5.261 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 74 5.994 4.022 0.240 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.152 4.934 1.238 1.00 0.00 H new ATOM 1131 N THR A 75 6.498 5.674 -4.218 1.00 0.00 N ATOM 1132 CA THR A 75 5.472 5.578 -5.248 1.00 0.00 C ATOM 1133 C THR A 75 4.079 5.504 -4.632 1.00 0.00 C ATOM 1134 O THR A 75 3.838 4.722 -3.712 1.00 0.00 O ATOM 1135 CB THR A 75 5.690 4.346 -6.146 1.00 0.00 C ATOM 1136 OG1 THR A 75 6.960 4.436 -6.802 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.585 4.231 -7.185 1.00 0.00 C ATOM 0 H THR A 75 7.071 4.836 -4.114 1.00 0.00 H new ATOM 0 HA THR A 75 5.550 6.479 -5.856 1.00 0.00 H new ATOM 0 HB THR A 75 5.669 3.457 -5.516 1.00 0.00 H new ATOM 0 HG1 THR A 75 7.092 3.648 -7.370 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.761 3.354 -7.807 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.622 4.133 -6.683 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.579 5.124 -7.810 1.00 0.00 H new ATOM 1145 N ASP A 76 3.166 6.321 -5.146 1.00 0.00 N ATOM 1146 CA ASP A 76 1.796 6.346 -4.647 1.00 0.00 C ATOM 1147 C ASP A 76 0.957 5.256 -5.307 1.00 0.00 C ATOM 1148 O ASP A 76 1.183 4.900 -6.462 1.00 0.00 O ATOM 1149 CB ASP A 76 1.164 7.716 -4.898 1.00 0.00 C ATOM 1150 CG ASP A 76 1.919 8.837 -4.211 1.00 0.00 C ATOM 1151 OD1 ASP A 76 3.073 9.103 -4.606 1.00 0.00 O ATOM 1152 OD2 ASP A 76 1.356 9.447 -3.277 1.00 0.00 O ATOM 0 H ASP A 76 3.350 6.974 -5.907 1.00 0.00 H new ATOM 0 HA ASP A 76 1.823 6.158 -3.574 1.00 0.00 H new ATOM 0 HB2 ASP A 76 1.133 7.907 -5.971 1.00 0.00 H new ATOM 0 HB3 ASP A 76 0.133 7.707 -4.545 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.011 4.730 -4.563 1.00 0.00 N ATOM 1158 CA ASN A 77 -0.883 3.679 -5.076 1.00 0.00 C ATOM 1159 C ASN A 77 -2.333 4.151 -5.126 1.00 0.00 C ATOM 1160 O ASN A 77 -3.173 3.695 -4.348 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.772 2.426 -4.206 1.00 0.00 C ATOM 1162 CG ASN A 77 -1.743 1.340 -4.629 1.00 0.00 C ATOM 1163 OD1 ASN A 77 -2.857 1.252 -4.113 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -1.322 0.507 -5.573 1.00 0.00 N ATOM 0 H ASN A 77 -0.211 5.014 -3.604 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.563 3.439 -6.090 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.246 2.040 -4.258 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -0.959 2.692 -3.166 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -1.930 -0.244 -5.899 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -0.390 0.618 -5.972 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.620 5.067 -6.044 1.00 0.00 N ATOM 1172 CA LEU A 78 -3.969 5.601 -6.197 1.00 0.00 C ATOM 1173 C LEU A 78 -4.805 4.716 -7.116 1.00 0.00 C ATOM 1174 O LEU A 78 -5.856 5.129 -7.607 1.00 0.00 O ATOM 1175 CB LEU A 78 -3.915 7.025 -6.752 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.009 7.239 -7.965 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.584 7.531 -7.522 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.048 6.024 -8.880 1.00 0.00 C ATOM 0 H LEU A 78 -1.937 5.456 -6.694 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.440 5.618 -5.214 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -4.927 7.327 -7.022 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.585 7.692 -5.955 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.377 8.100 -8.523 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.954 7.680 -8.399 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.571 8.432 -6.908 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.204 6.691 -6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.398 6.194 -9.738 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.706 5.146 -8.333 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.069 5.861 -9.225 1.00 0.00 H new ATOM 1190 N THR A 79 -4.331 3.495 -7.345 1.00 0.00 N ATOM 1191 CA THR A 79 -5.034 2.551 -8.204 1.00 0.00 C ATOM 1192 C THR A 79 -6.167 1.861 -7.452 1.00 0.00 C ATOM 1193 O THR A 79 -7.214 1.561 -8.026 1.00 0.00 O ATOM 1194 CB THR A 79 -4.078 1.481 -8.763 1.00 0.00 C ATOM 1195 OG1 THR A 79 -4.749 0.694 -9.755 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.568 0.576 -7.651 1.00 0.00 C ATOM 0 H THR A 79 -3.463 3.137 -6.947 1.00 0.00 H new ATOM 0 HA THR A 79 -5.449 3.126 -9.032 1.00 0.00 H new ATOM 0 HB THR A 79 -3.226 1.988 -9.217 1.00 0.00 H new ATOM 0 HG1 THR A 79 -4.134 0.017 -10.107 1.00 0.00 H new ATOM 0 HG21 THR A 79 -2.895 -0.172 -8.070 1.00 0.00 H new ATOM 0 HG22 THR A 79 -3.033 1.173 -6.913 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.411 0.077 -7.172 1.00 0.00 H new ATOM 1204 N VAL A 80 -5.951 1.613 -6.164 1.00 0.00 N ATOM 1205 CA VAL A 80 -6.955 0.960 -5.333 1.00 0.00 C ATOM 1206 C VAL A 80 -8.152 1.875 -5.096 1.00 0.00 C ATOM 1207 O VAL A 80 -9.272 1.408 -4.884 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.369 0.537 -3.973 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.408 -0.629 -4.145 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.677 1.714 -3.302 1.00 0.00 C ATOM 0 H VAL A 80 -5.090 1.854 -5.674 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.282 0.071 -5.872 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.187 0.211 -3.330 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -5.004 -0.914 -3.174 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.938 -1.476 -4.580 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.592 -0.334 -4.805 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.269 1.397 -2.342 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.869 2.073 -3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.397 2.517 -3.143 1.00 0.00 H new ATOM 1220 N LEU A 81 -7.908 3.180 -5.134 1.00 0.00 N ATOM 1221 CA LEU A 81 -8.966 4.162 -4.924 1.00 0.00 C ATOM 1222 C LEU A 81 -9.829 4.308 -6.173 1.00 0.00 C ATOM 1223 O LEU A 81 -11.040 4.509 -6.084 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.364 5.516 -4.545 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.318 5.497 -3.430 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -6.493 6.775 -3.449 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -7.985 5.312 -2.075 1.00 0.00 C ATOM 0 H LEU A 81 -6.987 3.583 -5.308 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.597 3.811 -4.108 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.909 5.951 -5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.174 6.180 -4.244 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.649 4.654 -3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -5.754 6.743 -2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -5.984 6.866 -4.409 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.149 7.634 -3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -7.225 5.301 -1.294 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -8.678 6.134 -1.895 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.531 4.368 -2.064 1.00 0.00 H new