USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=7 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 : amide:sc= -1.29 K(o=-9.6,f=-12!) USER MOD Set 1.2: A 44 HIS : no HD1:sc= -8.32! C(o=-9.6!,f=-10!) USER MOD Set 2.1: A 39 HIS : no HD1:sc= -1.87! K(o=-1.9!,f=-0.59) USER MOD Set 2.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 26 GLN : amide:sc= 0.134 K(o=-1.7,f=-2.8) USER MOD Set 3.2: A 34 MET CE :methyl 165:sc= -1.84 (180deg=-2.59!) USER MOD Set 4.1: A 15 THR OG1 : rot -67:sc= 0.686 USER MOD Set 4.2: A 18 GLN : amide:sc= 0.632 X(o=1.3,f=1.1) USER MOD Single : A 16 GLN : amide:sc=-0.00925 X(o=-0.0093,f=0) 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=-0.00914 X(o=-0.0091,f=0) USER MOD Single : A 29 THR OG1 : rot -97:sc= 0.924 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.632 X(o=-0.63,f=-0.65) USER MOD Single : A 37 CYS SG : rot -73:sc= -0.058 USER MOD Single : A 45 ASN : amide:sc= -0.136 K(o=-0.14,f=-2.2!) USER MOD Single : A 47 ASN : amide:sc= -0.153 K(o=-0.15,f=-1) USER MOD Single : A 53 GLN : amide:sc= -0.563 X(o=-0.56,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 5.927 8.528 7.840 1.00 0.00 N ATOM 176 CA THR A 15 6.746 8.280 9.015 1.00 0.00 C ATOM 177 C THR A 15 7.307 6.856 8.983 1.00 0.00 C ATOM 178 O THR A 15 6.722 5.969 8.363 1.00 0.00 O ATOM 179 CB THR A 15 5.896 8.570 10.253 1.00 0.00 C ATOM 180 OG1 THR A 15 4.768 7.712 10.110 1.00 0.00 O ATOM 181 CG2 THR A 15 5.298 9.978 10.235 1.00 0.00 C ATOM 0 HA THR A 15 7.615 8.938 9.038 1.00 0.00 H new ATOM 0 HB THR A 15 6.505 8.445 11.148 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.229 8.005 9.346 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.704 10.133 11.136 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.101 10.714 10.199 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.662 10.092 9.357 1.00 0.00 H new ATOM 189 N GLN A 16 8.433 6.683 9.658 1.00 0.00 N ATOM 190 CA GLN A 16 9.079 5.383 9.715 1.00 0.00 C ATOM 191 C GLN A 16 8.031 4.275 9.843 1.00 0.00 C ATOM 192 O GLN A 16 7.951 3.391 8.992 1.00 0.00 O ATOM 193 CB GLN A 16 10.086 5.320 10.865 1.00 0.00 C ATOM 194 CG GLN A 16 11.404 5.994 10.477 1.00 0.00 C ATOM 195 CD GLN A 16 12.568 5.432 11.296 1.00 0.00 C ATOM 196 OE1 GLN A 16 12.531 5.369 12.514 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.601 5.029 10.561 1.00 0.00 N ATOM 0 H GLN A 16 8.915 7.422 10.170 1.00 0.00 H new ATOM 0 HA GLN A 16 9.629 5.232 8.786 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.669 5.809 11.746 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.271 4.280 11.135 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.595 5.842 9.415 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.328 7.069 10.637 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.566 5.110 9.545 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.428 4.639 11.014 1.00 0.00 H new ATOM 206 N GLU A 17 7.255 4.359 10.914 1.00 0.00 N ATOM 207 CA GLU A 17 6.216 3.374 11.164 1.00 0.00 C ATOM 208 C GLU A 17 5.460 3.060 9.871 1.00 0.00 C ATOM 209 O GLU A 17 5.467 1.922 9.405 1.00 0.00 O ATOM 210 CB GLU A 17 5.259 3.853 12.257 1.00 0.00 C ATOM 211 CG GLU A 17 5.739 3.408 13.640 1.00 0.00 C ATOM 212 CD GLU A 17 4.558 3.214 14.594 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.721 2.337 14.290 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.519 3.949 15.604 1.00 0.00 O ATOM 0 H GLU A 17 7.325 5.094 11.618 1.00 0.00 H new ATOM 0 HA GLU A 17 6.688 2.457 11.517 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.182 4.940 12.227 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.261 3.458 12.070 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.297 2.476 13.553 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.423 4.152 14.048 1.00 0.00 H new ATOM 221 N GLN A 18 4.827 4.090 9.329 1.00 0.00 N ATOM 222 CA GLN A 18 4.067 3.938 8.100 1.00 0.00 C ATOM 223 C GLN A 18 4.907 3.220 7.042 1.00 0.00 C ATOM 224 O GLN A 18 4.528 2.153 6.562 1.00 0.00 O ATOM 225 CB GLN A 18 3.580 5.294 7.585 1.00 0.00 C ATOM 226 CG GLN A 18 2.529 5.892 8.523 1.00 0.00 C ATOM 227 CD GLN A 18 2.039 7.246 8.006 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.709 8.260 8.113 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.836 7.206 7.442 1.00 0.00 N ATOM 0 H GLN A 18 4.825 5.033 9.718 1.00 0.00 H new ATOM 0 HA GLN A 18 3.188 3.330 8.313 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.424 5.978 7.496 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.158 5.178 6.587 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.686 5.207 8.614 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.952 6.011 9.520 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.329 6.323 7.385 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.420 8.058 7.066 1.00 0.00 H new ATOM 238 N THR A 19 6.034 3.834 6.710 1.00 0.00 N ATOM 239 CA THR A 19 6.931 3.266 5.718 1.00 0.00 C ATOM 240 C THR A 19 7.044 1.752 5.905 1.00 0.00 C ATOM 241 O THR A 19 6.632 0.983 5.038 1.00 0.00 O ATOM 242 CB THR A 19 8.273 3.993 5.823 1.00 0.00 C ATOM 243 OG1 THR A 19 8.001 5.299 5.320 1.00 0.00 O ATOM 244 CG2 THR A 19 9.320 3.433 4.859 1.00 0.00 C ATOM 0 H THR A 19 6.346 4.719 7.110 1.00 0.00 H new ATOM 0 HA THR A 19 6.545 3.409 4.709 1.00 0.00 H new ATOM 0 HB THR A 19 8.645 3.920 6.845 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.818 5.839 5.353 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.253 3.985 4.975 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.491 2.379 5.080 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.963 3.535 3.834 1.00 0.00 H new ATOM 252 N GLU A 20 7.604 1.369 7.043 1.00 0.00 N ATOM 253 CA GLU A 20 7.776 -0.040 7.356 1.00 0.00 C ATOM 254 C GLU A 20 6.550 -0.837 6.905 1.00 0.00 C ATOM 255 O GLU A 20 6.668 -1.762 6.102 1.00 0.00 O ATOM 256 CB GLU A 20 8.043 -0.242 8.849 1.00 0.00 C ATOM 257 CG GLU A 20 9.361 -0.984 9.074 1.00 0.00 C ATOM 258 CD GLU A 20 9.482 -1.458 10.524 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.500 -2.062 11.008 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.554 -1.207 11.116 1.00 0.00 O ATOM 0 H GLU A 20 7.945 2.010 7.760 1.00 0.00 H new ATOM 0 HA GLU A 20 8.646 -0.409 6.812 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.076 0.725 9.350 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.224 -0.805 9.296 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.420 -1.840 8.402 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.198 -0.329 8.831 1.00 0.00 H new ATOM 267 N LYS A 21 5.402 -0.450 7.441 1.00 0.00 N ATOM 268 CA LYS A 21 4.156 -1.117 7.104 1.00 0.00 C ATOM 269 C LYS A 21 4.106 -1.362 5.595 1.00 0.00 C ATOM 270 O LYS A 21 4.009 -2.505 5.151 1.00 0.00 O ATOM 271 CB LYS A 21 2.962 -0.324 7.639 1.00 0.00 C ATOM 272 CG LYS A 21 2.383 -0.984 8.892 1.00 0.00 C ATOM 273 CD LYS A 21 0.939 -0.537 9.129 1.00 0.00 C ATOM 274 CE LYS A 21 0.269 -1.393 10.206 1.00 0.00 C ATOM 275 NZ LYS A 21 0.830 -1.081 11.539 1.00 0.00 N ATOM 0 H LYS A 21 5.309 0.317 8.107 1.00 0.00 H new ATOM 0 HA LYS A 21 4.103 -2.093 7.587 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.272 0.695 7.871 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.192 -0.256 6.870 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.419 -2.068 8.786 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.994 -0.728 9.758 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.924 0.510 9.430 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.375 -0.609 8.199 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.806 -1.212 10.206 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.415 -2.450 9.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.364 -1.671 12.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.852 -1.276 11.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.669 -0.077 11.757 1.00 0.00 H new ATOM 289 N LEU A 22 4.175 -0.270 4.848 1.00 0.00 N ATOM 290 CA LEU A 22 4.138 -0.352 3.398 1.00 0.00 C ATOM 291 C LEU A 22 5.000 -1.528 2.936 1.00 0.00 C ATOM 292 O LEU A 22 4.528 -2.399 2.205 1.00 0.00 O ATOM 293 CB LEU A 22 4.540 0.987 2.775 1.00 0.00 C ATOM 294 CG LEU A 22 3.462 1.695 1.952 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.037 2.914 1.229 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.784 0.722 0.984 1.00 0.00 C ATOM 0 H LEU A 22 4.256 0.676 5.220 1.00 0.00 H new ATOM 0 HA LEU A 22 3.122 -0.546 3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.857 1.657 3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.407 0.822 2.136 1.00 0.00 H new ATOM 0 HG LEU A 22 2.694 2.058 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.250 3.399 0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.436 3.617 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.836 2.596 0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.022 1.250 0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.528 0.308 0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.319 -0.087 1.547 1.00 0.00 H new ATOM 308 N LEU A 23 6.248 -1.517 3.380 1.00 0.00 N ATOM 309 CA LEU A 23 7.180 -2.572 3.021 1.00 0.00 C ATOM 310 C LEU A 23 6.484 -3.928 3.156 1.00 0.00 C ATOM 311 O LEU A 23 6.314 -4.643 2.169 1.00 0.00 O ATOM 312 CB LEU A 23 8.464 -2.456 3.845 1.00 0.00 C ATOM 313 CG LEU A 23 8.978 -1.035 4.089 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.399 -1.056 4.653 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.878 -0.190 2.818 1.00 0.00 C ATOM 0 H LEU A 23 6.636 -0.794 3.986 1.00 0.00 H new ATOM 0 HA LEU A 23 7.486 -2.472 1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.296 -2.931 4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.247 -3.023 3.342 1.00 0.00 H new ATOM 0 HG LEU A 23 8.341 -0.565 4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.740 -0.034 4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.407 -1.598 5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.064 -1.551 3.946 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.250 0.815 3.019 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.476 -0.647 2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.837 -0.135 2.499 1.00 0.00 H new ATOM 327 N GLN A 24 6.100 -4.241 4.384 1.00 0.00 N ATOM 328 CA GLN A 24 5.426 -5.499 4.660 1.00 0.00 C ATOM 329 C GLN A 24 4.343 -5.762 3.612 1.00 0.00 C ATOM 330 O GLN A 24 4.460 -6.690 2.813 1.00 0.00 O ATOM 331 CB GLN A 24 4.837 -5.507 6.072 1.00 0.00 C ATOM 332 CG GLN A 24 5.571 -6.507 6.967 1.00 0.00 C ATOM 333 CD GLN A 24 4.603 -7.189 7.937 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.163 -6.617 8.920 1.00 0.00 O ATOM 335 NE2 GLN A 24 4.298 -8.440 7.605 1.00 0.00 N ATOM 0 H GLN A 24 6.242 -3.646 5.200 1.00 0.00 H new ATOM 0 HA GLN A 24 6.160 -6.302 4.604 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.905 -4.509 6.504 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.778 -5.763 6.027 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.063 -7.259 6.350 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.352 -5.993 7.528 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.703 -8.858 6.767 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.659 -8.981 8.188 1.00 0.00 H new ATOM 344 N PHE A 25 3.313 -4.929 3.650 1.00 0.00 N ATOM 345 CA PHE A 25 2.210 -5.061 2.714 1.00 0.00 C ATOM 346 C PHE A 25 2.724 -5.249 1.285 1.00 0.00 C ATOM 347 O PHE A 25 2.233 -6.108 0.553 1.00 0.00 O ATOM 348 CB PHE A 25 1.405 -3.762 2.786 1.00 0.00 C ATOM 349 CG PHE A 25 0.186 -3.733 1.862 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.932 -4.434 2.190 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.220 -3.006 0.713 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.064 -4.408 1.333 1.00 0.00 C ATOM 353 CE2 PHE A 25 -0.911 -2.979 -0.144 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.030 -3.680 0.184 1.00 0.00 C ATOM 0 H PHE A 25 3.219 -4.161 4.314 1.00 0.00 H new ATOM 0 HA PHE A 25 1.605 -5.930 2.972 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.073 -3.609 3.813 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.059 -2.927 2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.959 -5.011 3.103 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.108 -2.449 0.453 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.951 -4.966 1.593 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.883 -2.402 -1.057 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.891 -3.659 -0.468 1.00 0.00 H new ATOM 364 N GLN A 26 3.704 -4.432 0.929 1.00 0.00 N ATOM 365 CA GLN A 26 4.289 -4.498 -0.399 1.00 0.00 C ATOM 366 C GLN A 26 4.881 -5.887 -0.650 1.00 0.00 C ATOM 367 O GLN A 26 4.668 -6.473 -1.710 1.00 0.00 O ATOM 368 CB GLN A 26 5.348 -3.409 -0.586 1.00 0.00 C ATOM 369 CG GLN A 26 6.321 -3.778 -1.708 1.00 0.00 C ATOM 370 CD GLN A 26 7.054 -2.540 -2.227 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.969 -2.023 -1.607 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.603 -2.094 -3.396 1.00 0.00 N ATOM 0 H GLN A 26 4.108 -3.720 1.538 1.00 0.00 H new ATOM 0 HA GLN A 26 3.501 -4.323 -1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.863 -2.461 -0.818 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.897 -3.267 0.345 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.044 -4.507 -1.342 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.777 -4.252 -2.525 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.833 -2.574 -3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.027 -1.272 -3.826 1.00 0.00 H new ATOM 381 N ASP A 27 5.611 -6.372 0.343 1.00 0.00 N ATOM 382 CA ASP A 27 6.235 -7.681 0.243 1.00 0.00 C ATOM 383 C ASP A 27 5.148 -8.751 0.122 1.00 0.00 C ATOM 384 O ASP A 27 5.279 -9.687 -0.665 1.00 0.00 O ATOM 385 CB ASP A 27 7.067 -7.991 1.489 1.00 0.00 C ATOM 386 CG ASP A 27 8.298 -8.865 1.243 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.320 -9.530 0.185 1.00 0.00 O ATOM 388 OD2 ASP A 27 9.190 -8.849 2.119 1.00 0.00 O ATOM 0 H ASP A 27 5.785 -5.883 1.221 1.00 0.00 H new ATOM 0 HA ASP A 27 6.884 -7.679 -0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.391 -7.050 1.935 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.428 -8.487 2.220 1.00 0.00 H new ATOM 393 N LEU A 28 4.099 -8.576 0.913 1.00 0.00 N ATOM 394 CA LEU A 28 2.990 -9.515 0.904 1.00 0.00 C ATOM 395 C LEU A 28 2.285 -9.452 -0.452 1.00 0.00 C ATOM 396 O LEU A 28 2.183 -10.460 -1.150 1.00 0.00 O ATOM 397 CB LEU A 28 2.061 -9.258 2.093 1.00 0.00 C ATOM 398 CG LEU A 28 2.662 -9.503 3.478 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.301 -8.369 4.440 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.246 -10.871 4.023 1.00 0.00 C ATOM 0 H LEU A 28 3.994 -7.798 1.564 1.00 0.00 H new ATOM 0 HA LEU A 28 3.353 -10.535 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.719 -8.224 2.045 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.180 -9.891 1.984 1.00 0.00 H new ATOM 0 HG LEU A 28 3.748 -9.512 3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.740 -8.567 5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.688 -7.426 4.053 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.217 -8.304 4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.687 -11.019 5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.160 -10.917 4.101 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.594 -11.653 3.348 1.00 0.00 H new ATOM 412 N THR A 29 1.817 -8.258 -0.785 1.00 0.00 N ATOM 413 CA THR A 29 1.125 -8.051 -2.046 1.00 0.00 C ATOM 414 C THR A 29 2.067 -8.315 -3.222 1.00 0.00 C ATOM 415 O THR A 29 1.945 -9.332 -3.904 1.00 0.00 O ATOM 416 CB THR A 29 0.544 -6.636 -2.039 1.00 0.00 C ATOM 417 OG1 THR A 29 1.664 -5.802 -1.755 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.405 -6.398 -0.862 1.00 0.00 C ATOM 0 H THR A 29 1.903 -7.424 -0.204 1.00 0.00 H new ATOM 0 HA THR A 29 0.302 -8.756 -2.166 1.00 0.00 H new ATOM 0 HB THR A 29 0.014 -6.457 -2.975 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.678 -5.587 -0.799 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.789 -5.379 -0.905 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.236 -7.101 -0.917 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.133 -6.544 0.075 1.00 0.00 H new ATOM 426 N GLY A 30 2.987 -7.383 -3.423 1.00 0.00 N ATOM 427 CA GLY A 30 3.949 -7.502 -4.505 1.00 0.00 C ATOM 428 C GLY A 30 3.684 -6.459 -5.592 1.00 0.00 C ATOM 429 O GLY A 30 4.107 -6.627 -6.735 1.00 0.00 O ATOM 0 H GLY A 30 3.086 -6.542 -2.855 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.959 -7.376 -4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.896 -8.502 -4.935 1.00 0.00 H new ATOM 433 N ILE A 31 2.985 -5.404 -5.198 1.00 0.00 N ATOM 434 CA ILE A 31 2.659 -4.334 -6.125 1.00 0.00 C ATOM 435 C ILE A 31 3.909 -3.490 -6.383 1.00 0.00 C ATOM 436 O ILE A 31 4.566 -3.044 -5.444 1.00 0.00 O ATOM 437 CB ILE A 31 1.466 -3.526 -5.611 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.182 -4.356 -5.655 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.325 -2.209 -6.378 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.828 -3.858 -4.618 1.00 0.00 C ATOM 0 H ILE A 31 2.636 -5.268 -4.249 1.00 0.00 H new ATOM 0 HA ILE A 31 2.347 -4.743 -7.086 1.00 0.00 H new ATOM 0 HB ILE A 31 1.649 -3.272 -4.567 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.257 -4.301 -6.651 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.415 -5.404 -5.467 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.470 -1.654 -5.993 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.230 -1.615 -6.251 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.175 -2.419 -7.437 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.732 -4.465 -4.670 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.395 -3.937 -3.621 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.077 -2.817 -4.824 1.00 0.00 H new ATOM 452 N GLU A 32 4.199 -3.296 -7.661 1.00 0.00 N ATOM 453 CA GLU A 32 5.358 -2.513 -8.055 1.00 0.00 C ATOM 454 C GLU A 32 5.117 -1.029 -7.773 1.00 0.00 C ATOM 455 O GLU A 32 6.024 -0.320 -7.339 1.00 0.00 O ATOM 456 CB GLU A 32 5.701 -2.743 -9.528 1.00 0.00 C ATOM 457 CG GLU A 32 4.599 -2.197 -10.439 1.00 0.00 C ATOM 458 CD GLU A 32 4.797 -2.666 -11.881 1.00 0.00 C ATOM 459 OE1 GLU A 32 5.908 -2.438 -12.405 1.00 0.00 O ATOM 460 OE2 GLU A 32 3.832 -3.243 -12.427 1.00 0.00 O ATOM 0 H GLU A 32 3.651 -3.668 -8.437 1.00 0.00 H new ATOM 0 HA GLU A 32 6.212 -2.841 -7.462 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.648 -2.257 -9.765 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.835 -3.809 -9.712 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.626 -2.527 -10.076 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.600 -1.108 -10.404 1.00 0.00 H new ATOM 467 N SER A 33 3.890 -0.602 -8.031 1.00 0.00 N ATOM 468 CA SER A 33 3.518 0.785 -7.810 1.00 0.00 C ATOM 469 C SER A 33 3.227 1.019 -6.326 1.00 0.00 C ATOM 470 O SER A 33 2.201 0.574 -5.813 1.00 0.00 O ATOM 471 CB SER A 33 2.303 1.171 -8.656 1.00 0.00 C ATOM 472 OG SER A 33 2.662 1.464 -10.004 1.00 0.00 O ATOM 0 H SER A 33 3.140 -1.192 -8.391 1.00 0.00 H new ATOM 0 HA SER A 33 4.354 1.415 -8.114 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.579 0.357 -8.643 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.815 2.039 -8.214 1.00 0.00 H new ATOM 0 HG SER A 33 1.859 1.704 -10.512 1.00 0.00 H new ATOM 478 N MET A 34 4.148 1.717 -5.679 1.00 0.00 N ATOM 479 CA MET A 34 4.003 2.016 -4.264 1.00 0.00 C ATOM 480 C MET A 34 2.667 2.707 -3.983 1.00 0.00 C ATOM 481 O MET A 34 1.905 2.266 -3.124 1.00 0.00 O ATOM 482 CB MET A 34 5.151 2.922 -3.813 1.00 0.00 C ATOM 483 CG MET A 34 5.355 2.836 -2.299 1.00 0.00 C ATOM 484 SD MET A 34 6.927 2.070 -1.938 1.00 0.00 S ATOM 485 CE MET A 34 6.400 0.806 -0.794 1.00 0.00 C ATOM 0 H MET A 34 4.997 2.084 -6.108 1.00 0.00 H new ATOM 0 HA MET A 34 4.029 1.078 -3.710 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.069 2.633 -4.324 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.939 3.953 -4.097 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.318 3.834 -1.861 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.548 2.260 -1.847 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.196 0.071 -0.672 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.174 1.260 0.171 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.508 0.314 -1.181 1.00 0.00 H new ATOM 495 N ASP A 35 2.424 3.778 -4.724 1.00 0.00 N ATOM 496 CA ASP A 35 1.193 4.533 -4.566 1.00 0.00 C ATOM 497 C ASP A 35 0.014 3.564 -4.461 1.00 0.00 C ATOM 498 O ASP A 35 -0.783 3.649 -3.528 1.00 0.00 O ATOM 499 CB ASP A 35 0.948 5.446 -5.769 1.00 0.00 C ATOM 500 CG ASP A 35 0.484 6.862 -5.423 1.00 0.00 C ATOM 501 OD1 ASP A 35 -0.724 7.009 -5.136 1.00 0.00 O ATOM 502 OD2 ASP A 35 1.347 7.766 -5.452 1.00 0.00 O ATOM 0 H ASP A 35 3.059 4.141 -5.435 1.00 0.00 H new ATOM 0 HA ASP A 35 1.284 5.140 -3.665 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.869 5.513 -6.348 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.200 4.982 -6.412 1.00 0.00 H new ATOM 507 N GLN A 36 -0.059 2.664 -5.431 1.00 0.00 N ATOM 508 CA GLN A 36 -1.127 1.679 -5.459 1.00 0.00 C ATOM 509 C GLN A 36 -1.274 1.016 -4.088 1.00 0.00 C ATOM 510 O GLN A 36 -2.388 0.808 -3.611 1.00 0.00 O ATOM 511 CB GLN A 36 -0.882 0.635 -6.550 1.00 0.00 C ATOM 512 CG GLN A 36 -1.659 0.978 -7.822 1.00 0.00 C ATOM 513 CD GLN A 36 -3.150 1.153 -7.523 1.00 0.00 C ATOM 514 OE1 GLN A 36 -3.713 2.228 -7.653 1.00 0.00 O ATOM 515 NE2 GLN A 36 -3.754 0.041 -7.116 1.00 0.00 N ATOM 0 H GLN A 36 0.604 2.596 -6.203 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.060 2.190 -5.695 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.183 0.581 -6.774 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.182 -0.349 -6.190 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.262 1.894 -8.259 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.523 0.188 -8.560 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.223 -0.825 -7.029 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.749 0.054 -6.891 1.00 0.00 H new ATOM 524 N CYS A 37 -0.132 0.701 -3.493 1.00 0.00 N ATOM 525 CA CYS A 37 -0.120 0.066 -2.186 1.00 0.00 C ATOM 526 C CYS A 37 -0.663 1.063 -1.162 1.00 0.00 C ATOM 527 O CYS A 37 -1.785 0.915 -0.680 1.00 0.00 O ATOM 528 CB CYS A 37 1.278 -0.432 -1.813 1.00 0.00 C ATOM 529 SG CYS A 37 1.435 -2.211 -2.209 1.00 0.00 S ATOM 0 H CYS A 37 0.791 0.874 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.757 -0.818 -2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.033 0.138 -2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.459 -0.270 -0.750 1.00 0.00 H new ATOM 0 HG CYS A 37 0.755 -2.909 -1.348 1.00 0.00 H new ATOM 535 N ARG A 38 0.158 2.058 -0.858 1.00 0.00 N ATOM 536 CA ARG A 38 -0.226 3.080 0.100 1.00 0.00 C ATOM 537 C ARG A 38 -1.705 3.437 -0.068 1.00 0.00 C ATOM 538 O ARG A 38 -2.385 3.754 0.906 1.00 0.00 O ATOM 539 CB ARG A 38 0.619 4.343 -0.072 1.00 0.00 C ATOM 540 CG ARG A 38 0.376 5.327 1.074 1.00 0.00 C ATOM 541 CD ARG A 38 0.217 6.754 0.547 1.00 0.00 C ATOM 542 NE ARG A 38 1.509 7.471 0.628 1.00 0.00 N ATOM 543 CZ ARG A 38 1.736 8.675 0.086 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.759 9.305 -0.580 1.00 0.00 N ATOM 545 NH2 ARG A 38 2.940 9.249 0.210 1.00 0.00 N ATOM 0 H ARG A 38 1.088 2.178 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.057 2.677 1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.675 4.076 -0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.378 4.819 -1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.519 5.037 1.624 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.209 5.286 1.776 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.132 6.732 -0.485 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.539 7.283 1.128 1.00 0.00 H new ATOM 0 HE ARG A 38 2.275 7.020 1.128 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.158 8.868 -0.674 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.932 10.222 -0.993 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.684 8.769 0.717 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.113 10.166 -0.203 1.00 0.00 H new ATOM 559 N HIS A 39 -2.158 3.373 -1.312 1.00 0.00 N ATOM 560 CA HIS A 39 -3.543 3.686 -1.620 1.00 0.00 C ATOM 561 C HIS A 39 -4.463 2.679 -0.927 1.00 0.00 C ATOM 562 O HIS A 39 -5.366 3.065 -0.187 1.00 0.00 O ATOM 563 CB HIS A 39 -3.762 3.745 -3.133 1.00 0.00 C ATOM 564 CG HIS A 39 -5.203 3.575 -3.552 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.917 4.567 -4.201 1.00 0.00 N ATOM 566 CD2 HIS A 39 -6.053 2.518 -3.410 1.00 0.00 C ATOM 567 CE1 HIS A 39 -7.142 4.117 -4.432 1.00 0.00 C ATOM 568 NE2 HIS A 39 -7.224 2.848 -3.941 1.00 0.00 N ATOM 0 H HIS A 39 -1.591 3.109 -2.118 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.790 4.676 -1.236 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.396 4.702 -3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.162 2.968 -3.607 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.814 1.573 -2.945 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.936 4.660 -4.923 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -8.050 2.250 -3.976 1.00 0.00 H new ATOM 576 N THR A 40 -4.202 1.407 -1.192 1.00 0.00 N ATOM 577 CA THR A 40 -4.995 0.342 -0.603 1.00 0.00 C ATOM 578 C THR A 40 -4.885 0.376 0.922 1.00 0.00 C ATOM 579 O THR A 40 -5.699 -0.227 1.621 1.00 0.00 O ATOM 580 CB THR A 40 -4.537 -0.983 -1.216 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.409 -1.172 -2.327 1.00 0.00 O ATOM 582 CG2 THR A 40 -4.826 -2.180 -0.307 1.00 0.00 C ATOM 0 H THR A 40 -3.452 1.090 -1.807 1.00 0.00 H new ATOM 0 HA THR A 40 -6.055 0.470 -0.824 1.00 0.00 H new ATOM 0 HB THR A 40 -3.468 -0.936 -1.425 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.181 -2.009 -2.783 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.481 -3.095 -0.789 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.304 -2.051 0.641 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.899 -2.248 -0.125 1.00 0.00 H new ATOM 590 N LEU A 41 -3.872 1.087 1.395 1.00 0.00 N ATOM 591 CA LEU A 41 -3.645 1.208 2.825 1.00 0.00 C ATOM 592 C LEU A 41 -4.373 2.447 3.350 1.00 0.00 C ATOM 593 O LEU A 41 -5.270 2.338 4.183 1.00 0.00 O ATOM 594 CB LEU A 41 -2.147 1.198 3.132 1.00 0.00 C ATOM 595 CG LEU A 41 -1.505 -0.181 3.301 1.00 0.00 C ATOM 596 CD1 LEU A 41 -0.002 -0.124 3.023 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.811 -0.763 4.683 1.00 0.00 C ATOM 0 H LEU A 41 -3.199 1.585 0.813 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.060 0.348 3.351 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.628 1.722 2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.980 1.769 4.045 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.943 -0.854 2.564 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.429 -1.117 3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.166 0.217 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.471 0.569 3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.343 -1.743 4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.419 -0.098 5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.890 -0.863 4.805 1.00 0.00 H new ATOM 609 N GLU A 42 -3.958 3.598 2.840 1.00 0.00 N ATOM 610 CA GLU A 42 -4.559 4.857 3.247 1.00 0.00 C ATOM 611 C GLU A 42 -6.084 4.738 3.257 1.00 0.00 C ATOM 612 O GLU A 42 -6.743 5.238 4.166 1.00 0.00 O ATOM 613 CB GLU A 42 -4.104 6.000 2.338 1.00 0.00 C ATOM 614 CG GLU A 42 -2.952 6.781 2.974 1.00 0.00 C ATOM 615 CD GLU A 42 -3.428 8.144 3.481 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.866 8.193 4.651 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.343 9.106 2.687 1.00 0.00 O ATOM 0 H GLU A 42 -3.213 3.685 2.149 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.226 5.087 4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.788 5.600 1.375 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.941 6.671 2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.532 6.208 3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.154 6.919 2.244 1.00 0.00 H new ATOM 624 N GLN A 43 -6.601 4.073 2.234 1.00 0.00 N ATOM 625 CA GLN A 43 -8.036 3.882 2.113 1.00 0.00 C ATOM 626 C GLN A 43 -8.581 3.161 3.348 1.00 0.00 C ATOM 627 O GLN A 43 -9.713 3.403 3.763 1.00 0.00 O ATOM 628 CB GLN A 43 -8.382 3.118 0.834 1.00 0.00 C ATOM 629 CG GLN A 43 -8.092 1.624 0.993 1.00 0.00 C ATOM 630 CD GLN A 43 -8.755 0.815 -0.124 1.00 0.00 C ATOM 631 OE1 GLN A 43 -8.202 0.617 -1.194 1.00 0.00 O ATOM 632 NE2 GLN A 43 -9.966 0.360 0.183 1.00 0.00 N ATOM 0 H GLN A 43 -6.051 3.660 1.481 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.509 4.862 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.435 3.264 0.592 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.805 3.517 -0.000 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.015 1.455 0.979 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.456 1.280 1.961 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.370 0.562 1.097 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.491 -0.192 -0.496 1.00 0.00 H new ATOM 641 N HIS A 44 -7.750 2.289 3.899 1.00 0.00 N ATOM 642 CA HIS A 44 -8.134 1.531 5.078 1.00 0.00 C ATOM 643 C HIS A 44 -7.572 2.208 6.329 1.00 0.00 C ATOM 644 O HIS A 44 -7.919 1.836 7.449 1.00 0.00 O ATOM 645 CB HIS A 44 -7.701 0.069 4.949 1.00 0.00 C ATOM 646 CG HIS A 44 -8.611 -0.767 4.080 1.00 0.00 C ATOM 647 ND1 HIS A 44 -9.700 -1.457 4.583 1.00 0.00 N ATOM 648 CD2 HIS A 44 -8.582 -1.015 2.740 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.292 -2.090 3.580 1.00 0.00 C ATOM 650 NE2 HIS A 44 -9.598 -1.815 2.439 1.00 0.00 N ATOM 0 H HIS A 44 -6.812 2.090 3.551 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.220 1.521 5.170 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -6.692 0.035 4.539 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.656 -0.375 5.943 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -7.856 -0.627 2.041 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.170 -2.714 3.654 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -9.822 -2.166 1.508 1.00 0.00 H new ATOM 658 N ASN A 45 -6.713 3.190 6.097 1.00 0.00 N ATOM 659 CA ASN A 45 -6.100 3.922 7.192 1.00 0.00 C ATOM 660 C ASN A 45 -4.821 3.203 7.627 1.00 0.00 C ATOM 661 O ASN A 45 -4.489 3.182 8.811 1.00 0.00 O ATOM 662 CB ASN A 45 -7.036 3.994 8.400 1.00 0.00 C ATOM 663 CG ASN A 45 -6.780 5.261 9.217 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.060 6.158 8.811 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.409 5.285 10.389 1.00 0.00 N ATOM 0 H ASN A 45 -6.427 3.496 5.167 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.884 4.932 6.843 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.072 3.978 8.063 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.892 3.116 9.029 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.303 6.088 11.008 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.997 4.500 10.668 1.00 0.00 H new ATOM 672 N TRP A 46 -4.138 2.632 6.645 1.00 0.00 N ATOM 673 CA TRP A 46 -2.903 1.914 6.912 1.00 0.00 C ATOM 674 C TRP A 46 -3.246 0.677 7.745 1.00 0.00 C ATOM 675 O TRP A 46 -2.650 0.448 8.796 1.00 0.00 O ATOM 676 CB TRP A 46 -1.875 2.824 7.588 1.00 0.00 C ATOM 677 CG TRP A 46 -1.377 3.966 6.700 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.926 5.176 6.527 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.199 3.957 5.867 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.191 5.944 5.647 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.108 5.179 5.232 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.758 2.948 5.656 1.00 0.00 C ATOM 683 CZ2 TRP A 46 0.925 5.507 4.345 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.783 3.292 4.766 1.00 0.00 C ATOM 685 CH2 TRP A 46 1.889 4.518 4.120 1.00 0.00 C ATOM 0 H TRP A 46 -4.416 2.652 5.664 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.437 1.589 5.982 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.316 3.245 8.491 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.022 2.222 7.901 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.830 5.509 7.015 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.404 6.898 5.355 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.706 1.985 6.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 0.975 6.471 3.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.545 2.553 4.568 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.712 4.707 3.447 1.00 0.00 H new ATOM 696 N ASN A 47 -4.204 -0.088 7.243 1.00 0.00 N ATOM 697 CA ASN A 47 -4.633 -1.295 7.928 1.00 0.00 C ATOM 698 C ASN A 47 -4.314 -2.511 7.056 1.00 0.00 C ATOM 699 O ASN A 47 -5.185 -3.023 6.355 1.00 0.00 O ATOM 700 CB ASN A 47 -6.142 -1.279 8.181 1.00 0.00 C ATOM 701 CG ASN A 47 -6.446 -1.123 9.673 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.661 -0.590 10.440 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.625 -1.616 10.039 1.00 0.00 N ATOM 0 H ASN A 47 -4.695 0.105 6.370 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.108 -1.346 8.882 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.599 -0.460 7.625 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.586 -2.203 7.810 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.921 -1.561 11.014 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.234 -2.050 9.345 1.00 0.00 H new ATOM 710 N ILE A 48 -3.062 -2.939 7.128 1.00 0.00 N ATOM 711 CA ILE A 48 -2.617 -4.085 6.354 1.00 0.00 C ATOM 712 C ILE A 48 -3.692 -5.172 6.395 1.00 0.00 C ATOM 713 O ILE A 48 -4.046 -5.740 5.363 1.00 0.00 O ATOM 714 CB ILE A 48 -1.245 -4.558 6.838 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.153 -3.555 6.461 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.935 -5.964 6.319 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.223 -4.043 6.919 1.00 0.00 C ATOM 0 H ILE A 48 -2.342 -2.512 7.711 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.483 -3.809 5.308 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.269 -4.614 7.926 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.149 -3.406 5.381 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.370 -2.588 6.916 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.046 -6.276 6.678 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.692 -6.660 6.680 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.938 -5.958 5.229 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.981 -3.311 6.638 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.223 -4.168 8.002 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.447 -4.998 6.444 1.00 0.00 H new ATOM 729 N GLU A 49 -4.183 -5.429 7.599 1.00 0.00 N ATOM 730 CA GLU A 49 -5.211 -6.437 7.789 1.00 0.00 C ATOM 731 C GLU A 49 -6.345 -6.235 6.782 1.00 0.00 C ATOM 732 O GLU A 49 -6.849 -7.199 6.207 1.00 0.00 O ATOM 733 CB GLU A 49 -5.742 -6.417 9.224 1.00 0.00 C ATOM 734 CG GLU A 49 -5.648 -7.803 9.863 1.00 0.00 C ATOM 735 CD GLU A 49 -6.982 -8.546 9.759 1.00 0.00 C ATOM 736 OE1 GLU A 49 -7.400 -8.804 8.610 1.00 0.00 O ATOM 737 OE2 GLU A 49 -7.553 -8.839 10.832 1.00 0.00 O ATOM 0 H GLU A 49 -3.887 -4.956 8.453 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.767 -7.417 7.615 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.173 -5.700 9.816 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.779 -6.081 9.227 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.866 -8.382 9.372 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.362 -7.706 10.910 1.00 0.00 H new ATOM 744 N ALA A 50 -6.714 -4.976 6.599 1.00 0.00 N ATOM 745 CA ALA A 50 -7.779 -4.635 5.672 1.00 0.00 C ATOM 746 C ALA A 50 -7.197 -4.493 4.264 1.00 0.00 C ATOM 747 O ALA A 50 -7.658 -5.146 3.329 1.00 0.00 O ATOM 748 CB ALA A 50 -8.479 -3.359 6.145 1.00 0.00 C ATOM 0 H ALA A 50 -6.294 -4.179 7.077 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.529 -5.426 5.641 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.278 -3.103 5.449 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.900 -3.521 7.137 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.758 -2.542 6.186 1.00 0.00 H new ATOM 754 N ALA A 51 -6.194 -3.634 4.156 1.00 0.00 N ATOM 755 CA ALA A 51 -5.544 -3.398 2.878 1.00 0.00 C ATOM 756 C ALA A 51 -5.264 -4.740 2.198 1.00 0.00 C ATOM 757 O ALA A 51 -5.571 -4.919 1.020 1.00 0.00 O ATOM 758 CB ALA A 51 -4.271 -2.578 3.096 1.00 0.00 C ATOM 0 H ALA A 51 -5.815 -3.093 4.933 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.193 -2.823 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.784 -2.401 2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.527 -1.623 3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.594 -3.125 3.752 1.00 0.00 H new ATOM 764 N VAL A 52 -4.684 -5.648 2.969 1.00 0.00 N ATOM 765 CA VAL A 52 -4.359 -6.968 2.455 1.00 0.00 C ATOM 766 C VAL A 52 -5.629 -7.626 1.913 1.00 0.00 C ATOM 767 O VAL A 52 -5.620 -8.193 0.821 1.00 0.00 O ATOM 768 CB VAL A 52 -3.672 -7.798 3.542 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.607 -9.274 3.145 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.277 -7.251 3.851 1.00 0.00 C ATOM 0 H VAL A 52 -4.431 -5.496 3.945 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.653 -6.893 1.628 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.270 -7.721 4.450 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.114 -9.842 3.934 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.617 -9.656 2.999 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.043 -9.377 2.218 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.811 -7.859 4.627 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.666 -7.283 2.949 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.359 -6.221 4.198 1.00 0.00 H new ATOM 780 N GLN A 53 -6.690 -7.529 2.700 1.00 0.00 N ATOM 781 CA GLN A 53 -7.965 -8.108 2.312 1.00 0.00 C ATOM 782 C GLN A 53 -8.496 -7.426 1.050 1.00 0.00 C ATOM 783 O GLN A 53 -8.557 -8.041 -0.014 1.00 0.00 O ATOM 784 CB GLN A 53 -8.979 -8.016 3.454 1.00 0.00 C ATOM 785 CG GLN A 53 -8.850 -9.211 4.400 1.00 0.00 C ATOM 786 CD GLN A 53 -9.491 -10.461 3.796 1.00 0.00 C ATOM 787 OE1 GLN A 53 -10.683 -10.697 3.911 1.00 0.00 O ATOM 788 NE2 GLN A 53 -8.637 -11.247 3.146 1.00 0.00 N ATOM 0 H GLN A 53 -6.693 -7.058 3.605 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.810 -9.164 2.092 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.824 -7.090 4.009 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -9.989 -7.978 3.046 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.797 -9.402 4.608 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.326 -8.978 5.353 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.651 -10.991 3.087 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.968 -12.106 2.706 1.00 0.00 H new