USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 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 43 GLN :FLIP amide:sc= -3.29! C(o=-13!,f=-12!) USER MOD Set 1.2: A 44 HIS : no HD1:sc= -8.91! C(o=-12!,f=-13!) USER MOD Set 2.1: A 26 GLN : amide:sc= -0.112 K(o=-1.5,f=-3.8) USER MOD Set 2.2: A 34 MET CE :methyl 164:sc= -1.43! (180deg=-2.08!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -3.56! C(o=-3.6!,f=-5.3!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.265 K(o=-0.26,f=-0.93) USER MOD Single : A 29 THR OG1 : rot -76:sc= 0.346 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.686 X(o=-0.69,f=-0.69) USER MOD Single : A 37 CYS SG : rot -67:sc= -2.15 USER MOD Single : A 39 HIS : no HD1:sc= -0.0728 X(o=-0.073,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -3.51! C(o=-3.5!,f=-3.9!) USER MOD Single : A 47 ASN : amide:sc= -0.279 K(o=-0.28,f=-2.4!) USER MOD Single : A 53 GLN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.338 8.367 7.960 1.00 0.00 N ATOM 176 CA THR A 15 7.173 8.088 9.116 1.00 0.00 C ATOM 177 C THR A 15 7.678 6.644 9.074 1.00 0.00 C ATOM 178 O THR A 15 7.075 5.791 8.424 1.00 0.00 O ATOM 179 CB THR A 15 6.363 8.412 10.373 1.00 0.00 C ATOM 180 OG1 THR A 15 5.482 7.301 10.514 1.00 0.00 O ATOM 181 CG2 THR A 15 5.428 9.607 10.175 1.00 0.00 C ATOM 0 HA THR A 15 8.067 8.712 9.118 1.00 0.00 H new ATOM 0 HB THR A 15 7.043 8.616 11.200 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.920 7.428 11.307 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.877 9.794 11.097 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.014 10.489 9.917 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.726 9.390 9.370 1.00 0.00 H new ATOM 189 N GLN A 16 8.778 6.415 9.776 1.00 0.00 N ATOM 190 CA GLN A 16 9.371 5.089 9.826 1.00 0.00 C ATOM 191 C GLN A 16 8.279 4.024 9.947 1.00 0.00 C ATOM 192 O GLN A 16 8.145 3.166 9.076 1.00 0.00 O ATOM 193 CB GLN A 16 10.373 4.981 10.978 1.00 0.00 C ATOM 194 CG GLN A 16 11.809 4.939 10.452 1.00 0.00 C ATOM 195 CD GLN A 16 12.362 3.513 10.479 1.00 0.00 C ATOM 196 OE1 GLN A 16 12.752 2.990 11.511 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.373 2.914 9.292 1.00 0.00 N ATOM 0 H GLN A 16 9.274 7.125 10.315 1.00 0.00 H new ATOM 0 HA GLN A 16 9.915 4.919 8.897 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.253 5.830 11.650 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.168 4.082 11.560 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.838 5.325 9.433 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.441 5.589 11.057 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.032 3.409 8.468 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.722 1.960 9.206 1.00 0.00 H new ATOM 206 N GLU A 17 7.526 4.115 11.034 1.00 0.00 N ATOM 207 CA GLU A 17 6.450 3.170 11.279 1.00 0.00 C ATOM 208 C GLU A 17 5.627 2.960 10.007 1.00 0.00 C ATOM 209 O GLU A 17 5.556 1.848 9.486 1.00 0.00 O ATOM 210 CB GLU A 17 5.563 3.637 12.435 1.00 0.00 C ATOM 211 CG GLU A 17 5.218 2.473 13.367 1.00 0.00 C ATOM 212 CD GLU A 17 3.703 2.338 13.537 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.105 3.297 14.070 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.179 1.279 13.130 1.00 0.00 O ATOM 0 H GLU A 17 7.640 4.828 11.754 1.00 0.00 H new ATOM 0 HA GLU A 17 6.890 2.215 11.565 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.074 4.419 12.997 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.646 4.076 12.041 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.626 1.546 12.964 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.684 2.630 14.340 1.00 0.00 H new ATOM 221 N GLN A 18 5.026 4.045 9.544 1.00 0.00 N ATOM 222 CA GLN A 18 4.210 3.994 8.342 1.00 0.00 C ATOM 223 C GLN A 18 4.954 3.255 7.227 1.00 0.00 C ATOM 224 O GLN A 18 4.516 2.195 6.781 1.00 0.00 O ATOM 225 CB GLN A 18 3.806 5.400 7.893 1.00 0.00 C ATOM 226 CG GLN A 18 2.709 5.969 8.795 1.00 0.00 C ATOM 227 CD GLN A 18 1.320 5.621 8.255 1.00 0.00 C ATOM 228 OE1 GLN A 18 0.911 4.472 8.216 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.621 6.674 7.842 1.00 0.00 N ATOM 0 H GLN A 18 5.087 4.966 9.979 1.00 0.00 H new ATOM 0 HA GLN A 18 3.296 3.445 8.569 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.676 6.056 7.914 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.454 5.369 6.862 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.821 5.572 9.804 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.815 7.052 8.864 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.024 7.609 7.903 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.318 6.547 7.464 1.00 0.00 H new ATOM 238 N THR A 19 6.065 3.844 6.809 1.00 0.00 N ATOM 239 CA THR A 19 6.873 3.254 5.755 1.00 0.00 C ATOM 240 C THR A 19 6.983 1.741 5.951 1.00 0.00 C ATOM 241 O THR A 19 6.566 0.968 5.090 1.00 0.00 O ATOM 242 CB THR A 19 8.227 3.966 5.744 1.00 0.00 C ATOM 243 OG1 THR A 19 7.964 5.203 5.086 1.00 0.00 O ATOM 244 CG2 THR A 19 9.246 3.272 4.838 1.00 0.00 C ATOM 0 H THR A 19 6.424 4.723 7.181 1.00 0.00 H new ATOM 0 HA THR A 19 6.410 3.390 4.778 1.00 0.00 H new ATOM 0 HB THR A 19 8.619 4.016 6.760 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.789 5.729 5.037 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.189 3.818 4.867 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.406 2.251 5.186 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.869 3.252 3.815 1.00 0.00 H new ATOM 252 N GLU A 20 7.547 1.363 7.089 1.00 0.00 N ATOM 253 CA GLU A 20 7.718 -0.044 7.408 1.00 0.00 C ATOM 254 C GLU A 20 6.487 -0.840 6.972 1.00 0.00 C ATOM 255 O GLU A 20 6.589 -1.743 6.143 1.00 0.00 O ATOM 256 CB GLU A 20 7.995 -0.237 8.901 1.00 0.00 C ATOM 257 CG GLU A 20 9.292 -1.019 9.120 1.00 0.00 C ATOM 258 CD GLU A 20 9.334 -1.627 10.524 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.341 -2.295 10.883 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.359 -1.410 11.205 1.00 0.00 O ATOM 0 H GLU A 20 7.891 2.007 7.801 1.00 0.00 H new ATOM 0 HA GLU A 20 8.582 -0.419 6.860 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.065 0.734 9.390 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.163 -0.768 9.363 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.375 -1.810 8.374 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.148 -0.358 8.980 1.00 0.00 H new ATOM 267 N LYS A 21 5.351 -0.477 7.549 1.00 0.00 N ATOM 268 CA LYS A 21 4.101 -1.147 7.230 1.00 0.00 C ATOM 269 C LYS A 21 4.026 -1.384 5.721 1.00 0.00 C ATOM 270 O LYS A 21 3.828 -2.513 5.275 1.00 0.00 O ATOM 271 CB LYS A 21 2.914 -0.360 7.789 1.00 0.00 C ATOM 272 CG LYS A 21 2.233 -1.127 8.924 1.00 0.00 C ATOM 273 CD LYS A 21 0.774 -0.697 9.079 1.00 0.00 C ATOM 274 CE LYS A 21 -0.009 -1.706 9.921 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.737 -1.018 11.011 1.00 0.00 N ATOM 0 H LYS A 21 5.270 0.273 8.236 1.00 0.00 H new ATOM 0 HA LYS A 21 4.059 -2.125 7.709 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.255 0.609 8.154 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.195 -0.166 6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.281 -2.197 8.724 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.768 -0.953 9.857 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.729 0.286 9.548 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.313 -0.603 8.096 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.714 -2.246 9.289 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.673 -2.445 10.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.263 -1.718 11.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.058 -0.522 11.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.402 -0.330 10.604 1.00 0.00 H new ATOM 289 N LEU A 22 4.189 -0.301 4.975 1.00 0.00 N ATOM 290 CA LEU A 22 4.141 -0.377 3.524 1.00 0.00 C ATOM 291 C LEU A 22 4.987 -1.562 3.053 1.00 0.00 C ATOM 292 O LEU A 22 4.489 -2.447 2.358 1.00 0.00 O ATOM 293 CB LEU A 22 4.555 0.959 2.904 1.00 0.00 C ATOM 294 CG LEU A 22 3.484 1.674 2.078 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.046 2.943 1.433 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.867 0.730 1.044 1.00 0.00 C ATOM 0 H LEU A 22 4.354 0.634 5.348 1.00 0.00 H new ATOM 0 HA LEU A 22 3.121 -0.557 3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.873 1.626 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.423 0.788 2.267 1.00 0.00 H new ATOM 0 HG LEU A 22 2.683 1.982 2.750 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.265 3.432 0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.398 3.621 2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.876 2.681 0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.109 1.264 0.471 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.645 0.370 0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.407 -0.117 1.553 1.00 0.00 H new ATOM 308 N LEU A 23 6.251 -1.541 3.449 1.00 0.00 N ATOM 309 CA LEU A 23 7.170 -2.603 3.075 1.00 0.00 C ATOM 310 C LEU A 23 6.468 -3.954 3.220 1.00 0.00 C ATOM 311 O LEU A 23 6.353 -4.705 2.252 1.00 0.00 O ATOM 312 CB LEU A 23 8.468 -2.495 3.879 1.00 0.00 C ATOM 313 CG LEU A 23 8.991 -1.078 4.122 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.419 -1.107 4.669 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.879 -0.227 2.855 1.00 0.00 C ATOM 0 H LEU A 23 6.661 -0.806 4.025 1.00 0.00 H new ATOM 0 HA LEU A 23 7.460 -2.505 2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.314 -2.975 4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.241 -3.062 3.361 1.00 0.00 H new ATOM 0 HG LEU A 23 8.365 -0.609 4.881 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.767 -0.087 4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.436 -1.652 5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.073 -1.603 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.257 0.775 3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.465 -0.683 2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.835 -0.166 2.549 1.00 0.00 H new ATOM 327 N GLN A 24 6.016 -4.223 4.436 1.00 0.00 N ATOM 328 CA GLN A 24 5.327 -5.471 4.720 1.00 0.00 C ATOM 329 C GLN A 24 4.275 -5.753 3.645 1.00 0.00 C ATOM 330 O GLN A 24 4.409 -6.702 2.874 1.00 0.00 O ATOM 331 CB GLN A 24 4.695 -5.444 6.112 1.00 0.00 C ATOM 332 CG GLN A 24 5.224 -6.590 6.977 1.00 0.00 C ATOM 333 CD GLN A 24 4.080 -7.304 7.701 1.00 0.00 C ATOM 334 OE1 GLN A 24 3.746 -8.442 7.417 1.00 0.00 O ATOM 335 NE2 GLN A 24 3.501 -6.574 8.650 1.00 0.00 N ATOM 0 H GLN A 24 6.113 -3.598 5.236 1.00 0.00 H new ATOM 0 HA GLN A 24 6.059 -6.279 4.705 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.910 -4.490 6.594 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.611 -5.520 6.025 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.765 -7.302 6.353 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.935 -6.202 7.707 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.830 -5.627 8.837 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.728 -6.961 9.191 1.00 0.00 H new ATOM 344 N PHE A 25 3.252 -4.911 3.628 1.00 0.00 N ATOM 345 CA PHE A 25 2.178 -5.058 2.661 1.00 0.00 C ATOM 346 C PHE A 25 2.734 -5.310 1.258 1.00 0.00 C ATOM 347 O PHE A 25 2.429 -6.328 0.639 1.00 0.00 O ATOM 348 CB PHE A 25 1.396 -3.743 2.658 1.00 0.00 C ATOM 349 CG PHE A 25 0.174 -3.748 1.737 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.993 -4.304 2.159 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.255 -3.196 0.497 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.127 -4.308 1.304 1.00 0.00 C ATOM 353 CE2 PHE A 25 -0.878 -3.201 -0.358 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.046 -3.757 0.064 1.00 0.00 C ATOM 0 H PHE A 25 3.144 -4.125 4.269 1.00 0.00 H new ATOM 0 HA PHE A 25 1.548 -5.906 2.931 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.071 -3.523 3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.063 -2.936 2.355 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.057 -4.742 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.182 -2.754 0.163 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.054 -4.749 1.639 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.813 -2.764 -1.343 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.908 -3.761 -0.586 1.00 0.00 H new ATOM 364 N GLN A 26 3.540 -4.365 0.797 1.00 0.00 N ATOM 365 CA GLN A 26 4.142 -4.472 -0.521 1.00 0.00 C ATOM 366 C GLN A 26 4.668 -5.890 -0.751 1.00 0.00 C ATOM 367 O GLN A 26 4.243 -6.569 -1.685 1.00 0.00 O ATOM 368 CB GLN A 26 5.256 -3.438 -0.701 1.00 0.00 C ATOM 369 CG GLN A 26 5.068 -2.650 -1.999 1.00 0.00 C ATOM 370 CD GLN A 26 6.410 -2.148 -2.534 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.422 -2.155 -1.852 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.363 -1.713 -3.790 1.00 0.00 N ATOM 0 H GLN A 26 3.790 -3.521 1.313 1.00 0.00 H new ATOM 0 HA GLN A 26 3.375 -4.265 -1.267 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.262 -2.753 0.147 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.224 -3.939 -0.713 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.588 -3.282 -2.746 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.403 -1.804 -1.822 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.483 -1.735 -4.305 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.207 -1.358 -4.239 1.00 0.00 H new ATOM 381 N ASP A 27 5.584 -6.295 0.115 1.00 0.00 N ATOM 382 CA ASP A 27 6.173 -7.620 0.018 1.00 0.00 C ATOM 383 C ASP A 27 5.057 -8.662 -0.091 1.00 0.00 C ATOM 384 O ASP A 27 5.113 -9.550 -0.940 1.00 0.00 O ATOM 385 CB ASP A 27 7.005 -7.946 1.260 1.00 0.00 C ATOM 386 CG ASP A 27 8.284 -8.741 0.990 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.565 -8.976 -0.205 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.952 -9.095 1.986 1.00 0.00 O ATOM 0 H ASP A 27 5.933 -5.729 0.888 1.00 0.00 H new ATOM 0 HA ASP A 27 6.816 -7.640 -0.862 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.273 -7.013 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.385 -8.510 1.957 1.00 0.00 H new ATOM 393 N LEU A 28 4.070 -8.518 0.782 1.00 0.00 N ATOM 394 CA LEU A 28 2.944 -9.436 0.795 1.00 0.00 C ATOM 395 C LEU A 28 2.258 -9.414 -0.572 1.00 0.00 C ATOM 396 O LEU A 28 2.405 -10.347 -1.360 1.00 0.00 O ATOM 397 CB LEU A 28 2.005 -9.115 1.960 1.00 0.00 C ATOM 398 CG LEU A 28 2.543 -9.420 3.359 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.169 -8.311 4.344 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.075 -10.795 3.839 1.00 0.00 C ATOM 0 H LEU A 28 4.027 -7.780 1.485 1.00 0.00 H new ATOM 0 HA LEU A 28 3.286 -10.457 0.964 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.749 -8.056 1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.079 -9.673 1.819 1.00 0.00 H new ATOM 0 HG LEU A 28 3.631 -9.451 3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.564 -8.553 5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.593 -7.365 4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.084 -8.224 4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.472 -10.987 4.836 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.986 -10.818 3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.434 -11.562 3.152 1.00 0.00 H new ATOM 412 N THR A 29 1.522 -8.338 -0.812 1.00 0.00 N ATOM 413 CA THR A 29 0.813 -8.182 -2.071 1.00 0.00 C ATOM 414 C THR A 29 1.744 -8.479 -3.248 1.00 0.00 C ATOM 415 O THR A 29 1.544 -9.453 -3.972 1.00 0.00 O ATOM 416 CB THR A 29 0.219 -6.773 -2.107 1.00 0.00 C ATOM 417 OG1 THR A 29 1.357 -5.915 -2.095 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.528 -6.419 -0.819 1.00 0.00 C ATOM 0 H THR A 29 1.402 -7.566 -0.156 1.00 0.00 H new ATOM 0 HA THR A 29 -0.005 -8.898 -2.156 1.00 0.00 H new ATOM 0 HB THR A 29 -0.460 -6.688 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.733 -5.883 -1.191 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.930 -5.409 -0.897 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.345 -7.124 -0.667 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.158 -6.472 0.026 1.00 0.00 H new ATOM 426 N GLY A 30 2.742 -7.622 -3.403 1.00 0.00 N ATOM 427 CA GLY A 30 3.705 -7.780 -4.480 1.00 0.00 C ATOM 428 C GLY A 30 3.534 -6.683 -5.533 1.00 0.00 C ATOM 429 O GLY A 30 4.194 -6.707 -6.571 1.00 0.00 O ATOM 0 H GLY A 30 2.905 -6.815 -2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.717 -7.747 -4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.579 -8.758 -4.945 1.00 0.00 H new ATOM 433 N ILE A 31 2.646 -5.748 -5.229 1.00 0.00 N ATOM 434 CA ILE A 31 2.381 -4.645 -6.136 1.00 0.00 C ATOM 435 C ILE A 31 3.693 -3.923 -6.452 1.00 0.00 C ATOM 436 O ILE A 31 4.639 -3.978 -5.668 1.00 0.00 O ATOM 437 CB ILE A 31 1.297 -3.729 -5.564 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.091 -4.348 -5.739 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.383 -2.330 -6.176 1.00 0.00 C ATOM 440 CD1 ILE A 31 -1.027 -3.924 -4.605 1.00 0.00 C ATOM 0 H ILE A 31 2.101 -5.732 -4.367 1.00 0.00 H new ATOM 0 HA ILE A 31 1.986 -5.016 -7.081 1.00 0.00 H new ATOM 0 HB ILE A 31 1.469 -3.622 -4.493 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.512 -4.041 -6.697 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.009 -5.435 -5.760 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.602 -1.699 -5.752 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.359 -1.896 -5.957 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.250 -2.396 -7.256 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.007 -4.378 -4.753 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.615 -4.253 -3.651 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.126 -2.839 -4.602 1.00 0.00 H new ATOM 452 N GLU A 32 3.706 -3.263 -7.600 1.00 0.00 N ATOM 453 CA GLU A 32 4.886 -2.531 -8.029 1.00 0.00 C ATOM 454 C GLU A 32 4.734 -1.043 -7.706 1.00 0.00 C ATOM 455 O GLU A 32 5.585 -0.459 -7.037 1.00 0.00 O ATOM 456 CB GLU A 32 5.152 -2.744 -9.520 1.00 0.00 C ATOM 457 CG GLU A 32 6.225 -3.812 -9.739 1.00 0.00 C ATOM 458 CD GLU A 32 7.089 -3.480 -10.957 1.00 0.00 C ATOM 459 OE1 GLU A 32 7.929 -2.564 -10.825 1.00 0.00 O ATOM 460 OE2 GLU A 32 6.890 -4.150 -11.994 1.00 0.00 O ATOM 0 H GLU A 32 2.918 -3.219 -8.247 1.00 0.00 H new ATOM 0 HA GLU A 32 5.747 -2.916 -7.482 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.230 -3.043 -10.018 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.470 -1.805 -9.974 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.854 -3.888 -8.852 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.752 -4.784 -9.878 1.00 0.00 H new ATOM 467 N SER A 33 3.643 -0.472 -8.197 1.00 0.00 N ATOM 468 CA SER A 33 3.369 0.936 -7.969 1.00 0.00 C ATOM 469 C SER A 33 3.078 1.180 -6.487 1.00 0.00 C ATOM 470 O SER A 33 1.997 0.851 -6.000 1.00 0.00 O ATOM 471 CB SER A 33 2.194 1.414 -8.825 1.00 0.00 C ATOM 472 OG SER A 33 2.560 2.497 -9.676 1.00 0.00 O ATOM 0 H SER A 33 2.939 -0.959 -8.751 1.00 0.00 H new ATOM 0 HA SER A 33 4.251 1.507 -8.258 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.826 0.586 -9.430 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.375 1.724 -8.176 1.00 0.00 H new ATOM 0 HG SER A 33 1.784 2.772 -10.207 1.00 0.00 H new ATOM 478 N MET A 34 4.062 1.754 -5.810 1.00 0.00 N ATOM 479 CA MET A 34 3.925 2.045 -4.393 1.00 0.00 C ATOM 480 C MET A 34 2.588 2.727 -4.100 1.00 0.00 C ATOM 481 O MET A 34 1.921 2.399 -3.120 1.00 0.00 O ATOM 482 CB MET A 34 5.071 2.954 -3.946 1.00 0.00 C ATOM 483 CG MET A 34 5.228 2.931 -2.424 1.00 0.00 C ATOM 484 SD MET A 34 6.767 2.144 -1.980 1.00 0.00 S ATOM 485 CE MET A 34 6.153 0.817 -0.957 1.00 0.00 C ATOM 0 H MET A 34 4.957 2.025 -6.217 1.00 0.00 H new ATOM 0 HA MET A 34 3.959 1.105 -3.843 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.000 2.631 -4.416 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.882 3.974 -4.280 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.204 3.948 -2.032 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.393 2.396 -1.972 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.933 0.067 -0.827 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.864 1.212 0.017 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.287 0.360 -1.435 1.00 0.00 H new ATOM 495 N ASP A 35 2.235 3.664 -4.968 1.00 0.00 N ATOM 496 CA ASP A 35 0.989 4.395 -4.814 1.00 0.00 C ATOM 497 C ASP A 35 -0.146 3.408 -4.537 1.00 0.00 C ATOM 498 O ASP A 35 -0.825 3.507 -3.516 1.00 0.00 O ATOM 499 CB ASP A 35 0.643 5.168 -6.089 1.00 0.00 C ATOM 500 CG ASP A 35 -0.746 5.809 -6.100 1.00 0.00 C ATOM 501 OD1 ASP A 35 -1.728 5.036 -6.111 1.00 0.00 O ATOM 502 OD2 ASP A 35 -0.794 7.058 -6.096 1.00 0.00 O ATOM 0 H ASP A 35 2.790 3.934 -5.780 1.00 0.00 H new ATOM 0 HA ASP A 35 1.109 5.096 -3.988 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.388 5.950 -6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.721 4.490 -6.939 1.00 0.00 H new ATOM 507 N GLN A 36 -0.318 2.477 -5.465 1.00 0.00 N ATOM 508 CA GLN A 36 -1.359 1.473 -5.333 1.00 0.00 C ATOM 509 C GLN A 36 -1.359 0.890 -3.918 1.00 0.00 C ATOM 510 O GLN A 36 -2.413 0.753 -3.299 1.00 0.00 O ATOM 511 CB GLN A 36 -1.193 0.370 -6.380 1.00 0.00 C ATOM 512 CG GLN A 36 -1.927 0.727 -7.674 1.00 0.00 C ATOM 513 CD GLN A 36 -3.407 1.007 -7.406 1.00 0.00 C ATOM 514 OE1 GLN A 36 -3.910 2.095 -7.630 1.00 0.00 O ATOM 515 NE2 GLN A 36 -4.074 -0.034 -6.915 1.00 0.00 N ATOM 0 H GLN A 36 0.246 2.398 -6.311 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.322 1.952 -5.507 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.134 0.218 -6.589 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.579 -0.571 -5.987 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.464 1.603 -8.129 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.832 -0.091 -8.388 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.591 -0.918 -6.751 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.068 0.051 -6.703 1.00 0.00 H new ATOM 524 N CYS A 37 -0.164 0.563 -3.448 1.00 0.00 N ATOM 525 CA CYS A 37 -0.013 -0.002 -2.118 1.00 0.00 C ATOM 526 C CYS A 37 -0.576 0.996 -1.105 1.00 0.00 C ATOM 527 O CYS A 37 -1.655 0.784 -0.553 1.00 0.00 O ATOM 528 CB CYS A 37 1.444 -0.359 -1.818 1.00 0.00 C ATOM 529 SG CYS A 37 1.834 -2.016 -2.489 1.00 0.00 S ATOM 0 H CYS A 37 0.708 0.678 -3.964 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.569 -0.937 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.107 0.386 -2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.617 -0.344 -0.742 1.00 0.00 H new ATOM 0 HG CYS A 37 1.170 -2.918 -1.830 1.00 0.00 H new ATOM 535 N ARG A 38 0.179 2.064 -0.892 1.00 0.00 N ATOM 536 CA ARG A 38 -0.232 3.096 0.045 1.00 0.00 C ATOM 537 C ARG A 38 -1.720 3.406 -0.125 1.00 0.00 C ATOM 538 O ARG A 38 -2.406 3.725 0.845 1.00 0.00 O ATOM 539 CB ARG A 38 0.576 4.379 -0.160 1.00 0.00 C ATOM 540 CG ARG A 38 0.484 5.287 1.068 1.00 0.00 C ATOM 541 CD ARG A 38 1.381 6.517 0.909 1.00 0.00 C ATOM 542 NE ARG A 38 0.646 7.591 0.203 1.00 0.00 N ATOM 543 CZ ARG A 38 0.577 7.702 -1.131 1.00 0.00 C ATOM 544 NH1 ARG A 38 1.198 6.807 -1.911 1.00 0.00 N ATOM 545 NH2 ARG A 38 -0.112 8.709 -1.684 1.00 0.00 N ATOM 0 H ARG A 38 1.073 2.237 -1.352 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.049 2.721 1.052 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.619 4.129 -0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.206 4.910 -1.038 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.549 5.602 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.777 4.731 1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.706 6.870 1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.280 6.253 0.351 1.00 0.00 H new ATOM 0 HE ARG A 38 0.162 8.290 0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.723 6.041 -1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.145 6.892 -2.926 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.584 9.391 -1.090 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.165 8.794 -2.699 1.00 0.00 H new ATOM 559 N HIS A 39 -2.176 3.300 -1.364 1.00 0.00 N ATOM 560 CA HIS A 39 -3.571 3.564 -1.674 1.00 0.00 C ATOM 561 C HIS A 39 -4.461 2.572 -0.923 1.00 0.00 C ATOM 562 O HIS A 39 -5.296 2.971 -0.113 1.00 0.00 O ATOM 563 CB HIS A 39 -3.805 3.544 -3.186 1.00 0.00 C ATOM 564 CG HIS A 39 -5.082 4.224 -3.619 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.511 4.247 -4.934 1.00 0.00 N ATOM 566 CD2 HIS A 39 -6.019 4.904 -2.897 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.654 4.914 -4.990 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.967 5.321 -3.727 1.00 0.00 N ATOM 0 H HIS A 39 -1.604 3.035 -2.166 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.838 4.565 -1.337 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.962 4.028 -3.680 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.823 2.509 -3.527 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.994 5.074 -1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.236 5.102 -5.880 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.793 5.858 -3.463 1.00 0.00 H new ATOM 576 N THR A 40 -4.251 1.297 -1.218 1.00 0.00 N ATOM 577 CA THR A 40 -5.023 0.244 -0.580 1.00 0.00 C ATOM 578 C THR A 40 -4.916 0.351 0.942 1.00 0.00 C ATOM 579 O THR A 40 -5.734 -0.213 1.667 1.00 0.00 O ATOM 580 CB THR A 40 -4.537 -1.098 -1.131 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.393 -1.347 -2.243 1.00 0.00 O ATOM 582 CG2 THR A 40 -4.820 -2.259 -0.175 1.00 0.00 C ATOM 0 H THR A 40 -3.557 0.970 -1.890 1.00 0.00 H new ATOM 0 HA THR A 40 -6.085 0.339 -0.806 1.00 0.00 H new ATOM 0 HB THR A 40 -3.467 -1.043 -1.330 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.147 -2.198 -2.661 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.456 -3.188 -0.613 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.313 -2.082 0.773 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.894 -2.335 -0.003 1.00 0.00 H new ATOM 590 N LEU A 41 -3.900 1.080 1.382 1.00 0.00 N ATOM 591 CA LEU A 41 -3.675 1.268 2.805 1.00 0.00 C ATOM 592 C LEU A 41 -4.415 2.523 3.273 1.00 0.00 C ATOM 593 O LEU A 41 -5.379 2.433 4.032 1.00 0.00 O ATOM 594 CB LEU A 41 -2.177 1.287 3.113 1.00 0.00 C ATOM 595 CG LEU A 41 -1.521 -0.076 3.340 1.00 0.00 C ATOM 596 CD1 LEU A 41 -0.016 -0.012 3.072 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.831 -0.608 4.740 1.00 0.00 C ATOM 0 H LEU A 41 -3.224 1.547 0.778 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.082 0.429 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.663 1.782 2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.017 1.897 4.002 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.946 -0.782 2.626 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.426 -0.994 3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.157 0.291 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.443 0.713 3.745 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.353 -1.578 4.875 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.452 0.090 5.487 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.909 -0.716 4.858 1.00 0.00 H new ATOM 609 N GLU A 42 -3.937 3.664 2.799 1.00 0.00 N ATOM 610 CA GLU A 42 -4.541 4.935 3.159 1.00 0.00 C ATOM 611 C GLU A 42 -6.064 4.804 3.209 1.00 0.00 C ATOM 612 O GLU A 42 -6.705 5.308 4.130 1.00 0.00 O ATOM 613 CB GLU A 42 -4.117 6.038 2.187 1.00 0.00 C ATOM 614 CG GLU A 42 -2.963 6.862 2.762 1.00 0.00 C ATOM 615 CD GLU A 42 -3.455 8.221 3.263 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.019 8.244 4.378 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.255 9.206 2.520 1.00 0.00 O ATOM 0 H GLU A 42 -3.138 3.735 2.169 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.188 5.215 4.151 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.815 5.595 1.238 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.965 6.690 1.979 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.495 6.316 3.581 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.199 7.007 1.998 1.00 0.00 H new ATOM 624 N GLN A 43 -6.601 4.124 2.206 1.00 0.00 N ATOM 625 CA GLN A 43 -8.037 3.920 2.123 1.00 0.00 C ATOM 626 C GLN A 43 -8.553 3.256 3.402 1.00 0.00 C ATOM 627 O GLN A 43 -9.552 3.692 3.972 1.00 0.00 O ATOM 628 CB GLN A 43 -8.403 3.093 0.890 1.00 0.00 C ATOM 629 CG GLN A 43 -8.318 1.595 1.189 1.00 0.00 C ATOM 630 CD GLN A 43 -8.709 0.767 -0.037 1.00 0.00 C ATOM 631 OE1 GLN A 43 -9.661 -0.132 0.198 1.00 0.00 O flip ATOM 632 NE2 GLN A 43 -8.182 0.935 -1.125 1.00 0.00 N flip ATOM 0 H GLN A 43 -6.067 3.707 1.444 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.518 4.893 2.022 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.412 3.346 0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.732 3.342 0.068 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.304 1.339 1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.976 1.349 2.023 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.457 1.643 -1.236 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.467 0.367 -1.923 1.00 0.00 H new ATOM 641 N HIS A 44 -7.848 2.213 3.815 1.00 0.00 N ATOM 642 CA HIS A 44 -8.223 1.485 5.015 1.00 0.00 C ATOM 643 C HIS A 44 -7.646 2.191 6.244 1.00 0.00 C ATOM 644 O HIS A 44 -7.979 1.844 7.376 1.00 0.00 O ATOM 645 CB HIS A 44 -7.794 0.019 4.918 1.00 0.00 C ATOM 646 CG HIS A 44 -8.678 -0.822 4.028 1.00 0.00 C ATOM 647 ND1 HIS A 44 -9.780 -1.512 4.504 1.00 0.00 N ATOM 648 CD2 HIS A 44 -8.613 -1.076 2.690 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.344 -2.149 3.489 1.00 0.00 C ATOM 650 NE2 HIS A 44 -9.619 -1.878 2.365 1.00 0.00 N ATOM 0 H HIS A 44 -7.019 1.855 3.340 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.308 1.480 5.117 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -6.771 -0.026 4.544 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.786 -0.414 5.918 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -7.869 -0.690 2.010 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.224 -2.773 3.542 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -9.818 -2.233 1.430 1.00 0.00 H new ATOM 658 N ASN A 45 -6.792 3.168 5.979 1.00 0.00 N ATOM 659 CA ASN A 45 -6.167 3.926 7.050 1.00 0.00 C ATOM 660 C ASN A 45 -4.917 3.185 7.530 1.00 0.00 C ATOM 661 O ASN A 45 -4.706 3.033 8.732 1.00 0.00 O ATOM 662 CB ASN A 45 -7.113 4.079 8.242 1.00 0.00 C ATOM 663 CG ASN A 45 -8.546 4.342 7.774 1.00 0.00 C ATOM 664 OD1 ASN A 45 -9.481 3.645 8.133 1.00 0.00 O ATOM 665 ND2 ASN A 45 -8.666 5.382 6.954 1.00 0.00 N ATOM 0 H ASN A 45 -6.518 3.452 5.039 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.914 4.913 6.662 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.086 3.175 8.851 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.777 4.900 8.875 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.582 5.638 6.586 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.842 5.924 6.693 1.00 0.00 H new ATOM 672 N TRP A 46 -4.123 2.744 6.567 1.00 0.00 N ATOM 673 CA TRP A 46 -2.900 2.023 6.876 1.00 0.00 C ATOM 674 C TRP A 46 -3.270 0.809 7.731 1.00 0.00 C ATOM 675 O TRP A 46 -2.758 0.644 8.837 1.00 0.00 O ATOM 676 CB TRP A 46 -1.879 2.940 7.552 1.00 0.00 C ATOM 677 CG TRP A 46 -1.358 4.062 6.652 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.902 5.267 6.437 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.159 4.033 5.849 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.145 6.015 5.557 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.051 5.240 5.189 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.803 3.021 5.686 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.003 5.548 4.321 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.850 3.344 4.815 1.00 0.00 C ATOM 685 CH2 TRP A 46 1.973 4.555 4.143 1.00 0.00 C ATOM 0 H TRP A 46 -4.302 2.872 5.571 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.418 1.673 5.963 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.334 3.381 8.439 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.035 2.339 7.892 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.818 5.611 6.895 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.350 6.961 5.236 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.739 2.069 6.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.064 6.501 3.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.616 2.600 4.654 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.813 4.729 3.487 1.00 0.00 H new ATOM 696 N ASN A 47 -4.157 -0.010 7.185 1.00 0.00 N ATOM 697 CA ASN A 47 -4.602 -1.204 7.883 1.00 0.00 C ATOM 698 C ASN A 47 -4.289 -2.435 7.030 1.00 0.00 C ATOM 699 O ASN A 47 -5.169 -2.968 6.356 1.00 0.00 O ATOM 700 CB ASN A 47 -6.112 -1.169 8.126 1.00 0.00 C ATOM 701 CG ASN A 47 -6.425 -0.889 9.597 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.555 -0.579 10.395 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.711 -1.015 9.911 1.00 0.00 N ATOM 0 H ASN A 47 -4.579 0.130 6.267 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.083 -1.248 8.841 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.567 -0.400 7.501 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.553 -2.121 7.832 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.021 -0.849 10.869 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.388 -1.277 9.194 1.00 0.00 H new ATOM 710 N ILE A 48 -3.032 -2.851 7.087 1.00 0.00 N ATOM 711 CA ILE A 48 -2.592 -4.009 6.328 1.00 0.00 C ATOM 712 C ILE A 48 -3.669 -5.094 6.391 1.00 0.00 C ATOM 713 O ILE A 48 -4.032 -5.673 5.368 1.00 0.00 O ATOM 714 CB ILE A 48 -1.218 -4.477 6.813 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.119 -3.517 6.354 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.943 -5.917 6.374 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.258 -4.001 6.814 1.00 0.00 C ATOM 0 H ILE A 48 -2.305 -2.407 7.647 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.462 -3.749 5.277 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.218 -4.468 7.903 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.135 -3.433 5.267 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.311 -2.521 6.753 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.040 -6.225 6.731 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.704 -6.576 6.791 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.968 -5.977 5.286 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.022 -3.301 6.475 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.278 -4.061 7.902 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.457 -4.987 6.393 1.00 0.00 H new ATOM 729 N GLU A 49 -4.150 -5.336 7.602 1.00 0.00 N ATOM 730 CA GLU A 49 -5.178 -6.342 7.811 1.00 0.00 C ATOM 731 C GLU A 49 -6.327 -6.139 6.822 1.00 0.00 C ATOM 732 O GLU A 49 -6.817 -7.099 6.229 1.00 0.00 O ATOM 733 CB GLU A 49 -5.685 -6.315 9.254 1.00 0.00 C ATOM 734 CG GLU A 49 -5.206 -7.545 10.027 1.00 0.00 C ATOM 735 CD GLU A 49 -6.381 -8.456 10.390 1.00 0.00 C ATOM 736 OE1 GLU A 49 -7.452 -7.898 10.713 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.181 -9.689 10.338 1.00 0.00 O ATOM 0 H GLU A 49 -3.847 -4.853 8.448 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.740 -7.324 7.633 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.334 -5.410 9.750 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.774 -6.279 9.260 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.484 -8.098 9.426 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.691 -7.231 10.935 1.00 0.00 H new ATOM 744 N ALA A 50 -6.726 -4.884 6.676 1.00 0.00 N ATOM 745 CA ALA A 50 -7.809 -4.543 5.769 1.00 0.00 C ATOM 746 C ALA A 50 -7.259 -4.427 4.346 1.00 0.00 C ATOM 747 O ALA A 50 -7.743 -5.094 3.433 1.00 0.00 O ATOM 748 CB ALA A 50 -8.483 -3.254 6.241 1.00 0.00 C ATOM 0 H ALA A 50 -6.319 -4.091 7.171 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.568 -5.325 5.766 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.295 -2.998 5.561 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.882 -3.399 7.245 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.752 -2.445 6.254 1.00 0.00 H new ATOM 754 N ALA A 51 -6.255 -3.574 4.201 1.00 0.00 N ATOM 755 CA ALA A 51 -5.634 -3.362 2.905 1.00 0.00 C ATOM 756 C ALA A 51 -5.377 -4.715 2.240 1.00 0.00 C ATOM 757 O ALA A 51 -5.761 -4.929 1.091 1.00 0.00 O ATOM 758 CB ALA A 51 -4.353 -2.545 3.080 1.00 0.00 C ATOM 0 H ALA A 51 -5.856 -3.022 4.960 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.295 -2.794 2.251 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.887 -2.386 2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.594 -1.581 3.529 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.663 -3.085 3.729 1.00 0.00 H new ATOM 764 N VAL A 52 -4.728 -5.593 2.990 1.00 0.00 N ATOM 765 CA VAL A 52 -4.414 -6.920 2.487 1.00 0.00 C ATOM 766 C VAL A 52 -5.684 -7.560 1.922 1.00 0.00 C ATOM 767 O VAL A 52 -5.668 -8.116 0.825 1.00 0.00 O ATOM 768 CB VAL A 52 -3.763 -7.757 3.590 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.732 -9.239 3.208 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.358 -7.244 3.910 1.00 0.00 C ATOM 0 H VAL A 52 -4.411 -5.412 3.942 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.691 -6.859 1.674 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.370 -7.656 4.490 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.264 -9.811 4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.750 -9.596 3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.159 -9.366 2.289 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.918 -7.856 4.697 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.737 -7.301 3.016 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.416 -6.209 4.246 1.00 0.00 H new ATOM 780 N GLN A 53 -6.754 -7.460 2.697 1.00 0.00 N ATOM 781 CA GLN A 53 -8.030 -8.022 2.288 1.00 0.00 C ATOM 782 C GLN A 53 -8.500 -7.376 0.983 1.00 0.00 C ATOM 783 O GLN A 53 -8.594 -8.044 -0.046 1.00 0.00 O ATOM 784 CB GLN A 53 -9.079 -7.859 3.389 1.00 0.00 C ATOM 785 CG GLN A 53 -8.956 -8.971 4.433 1.00 0.00 C ATOM 786 CD GLN A 53 -9.755 -10.207 4.014 1.00 0.00 C ATOM 787 OE1 GLN A 53 -10.930 -10.348 4.308 1.00 0.00 O ATOM 788 NE2 GLN A 53 -9.052 -11.093 3.313 1.00 0.00 N ATOM 0 H GLN A 53 -6.763 -6.998 3.606 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.896 -9.090 2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.958 -6.889 3.870 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.077 -7.876 2.951 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.907 -9.238 4.563 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.315 -8.611 5.397 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.071 -10.913 3.101 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.494 -11.952 2.987 1.00 0.00 H new