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 26 GLN : amide:sc= -0.277 K(o=-4.1,f=-6.2) USER MOD Set 1.2: A 34 MET CE :methyl 162:sc= -3.85! (180deg=-4.84!) USER MOD Set 2.1: A 15 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 18 GLN : amide:sc= -2.19! C(o=-2.2!,f=-3.2!) USER MOD Single : A 16 GLN : amide:sc= -0.272 K(o=-0.27,f=-1.8!) USER MOD Single : A 19 THR OG1 : rot 83:sc= 0.0497 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -2.56! C(o=-2.6!,f=-3.9!) USER MOD Single : A 29 THR OG1 : rot -94:sc= 0.433 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0482 X(o=-0.048,f=0) USER MOD Single : A 37 CYS SG : rot -68:sc= -1.54 USER MOD Single : A 39 HIS : no HD1:sc= -0.138 X(o=-0.14,f=-0.0068) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0007 X(o=-0.0007,f=-0.092) USER MOD Single : A 44 HIS : no HD1:sc= -6.76! C(o=-6.8!,f=-8.2!) USER MOD Single : A 45 ASN : amide:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 47 ASN : amide:sc= -0.0598 K(o=-0.06,f=-0.61) USER MOD Single : A 53 GLN :FLIP amide:sc= -0.695! F(o=-1.9,f=-0.7!) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.015 8.448 7.622 1.00 0.00 N ATOM 176 CA THR A 15 6.759 8.228 8.851 1.00 0.00 C ATOM 177 C THR A 15 7.340 6.812 8.876 1.00 0.00 C ATOM 178 O THR A 15 6.847 5.923 8.185 1.00 0.00 O ATOM 179 CB THR A 15 5.827 8.523 10.028 1.00 0.00 C ATOM 180 OG1 THR A 15 4.958 7.395 10.074 1.00 0.00 O ATOM 181 CG2 THR A 15 4.892 9.703 9.753 1.00 0.00 C ATOM 0 HA THR A 15 7.615 8.899 8.920 1.00 0.00 H new ATOM 0 HB THR A 15 6.421 8.730 10.918 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.321 7.503 10.811 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.252 9.870 10.620 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.483 10.598 9.560 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.274 9.482 8.883 1.00 0.00 H new ATOM 189 N GLN A 16 8.380 6.649 9.681 1.00 0.00 N ATOM 190 CA GLN A 16 9.033 5.357 9.805 1.00 0.00 C ATOM 191 C GLN A 16 7.990 4.242 9.912 1.00 0.00 C ATOM 192 O GLN A 16 7.935 3.355 9.062 1.00 0.00 O ATOM 193 CB GLN A 16 9.983 5.336 11.005 1.00 0.00 C ATOM 194 CG GLN A 16 11.436 5.184 10.551 1.00 0.00 C ATOM 195 CD GLN A 16 12.196 4.217 11.462 1.00 0.00 C ATOM 196 OE1 GLN A 16 11.628 3.340 12.091 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.509 4.426 11.497 1.00 0.00 N ATOM 0 H GLN A 16 8.786 7.389 10.253 1.00 0.00 H new ATOM 0 HA GLN A 16 9.628 5.185 8.908 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.872 6.257 11.578 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.718 4.513 11.669 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.464 4.820 9.524 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.927 6.157 10.557 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.920 5.179 10.945 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.104 3.834 12.076 1.00 0.00 H new ATOM 206 N GLU A 17 7.188 4.325 10.964 1.00 0.00 N ATOM 207 CA GLU A 17 6.150 3.334 11.193 1.00 0.00 C ATOM 208 C GLU A 17 5.421 3.018 9.885 1.00 0.00 C ATOM 209 O GLU A 17 5.480 1.892 9.394 1.00 0.00 O ATOM 210 CB GLU A 17 5.169 3.807 12.268 1.00 0.00 C ATOM 211 CG GLU A 17 4.446 2.621 12.909 1.00 0.00 C ATOM 212 CD GLU A 17 3.580 3.078 14.085 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.666 3.893 13.833 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.850 2.602 15.208 1.00 0.00 O ATOM 0 H GLU A 17 7.236 5.063 11.667 1.00 0.00 H new ATOM 0 HA GLU A 17 6.620 2.419 11.554 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.705 4.368 13.034 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.440 4.487 11.827 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.823 2.125 12.165 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.176 1.888 13.253 1.00 0.00 H new ATOM 221 N GLN A 18 4.749 4.032 9.360 1.00 0.00 N ATOM 222 CA GLN A 18 4.009 3.876 8.119 1.00 0.00 C ATOM 223 C GLN A 18 4.878 3.187 7.065 1.00 0.00 C ATOM 224 O GLN A 18 4.531 2.114 6.574 1.00 0.00 O ATOM 225 CB GLN A 18 3.499 5.226 7.612 1.00 0.00 C ATOM 226 CG GLN A 18 2.419 5.788 8.538 1.00 0.00 C ATOM 227 CD GLN A 18 1.775 7.038 7.935 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.333 8.123 7.947 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.572 6.826 7.408 1.00 0.00 N ATOM 0 H GLN A 18 4.701 4.964 9.771 1.00 0.00 H new ATOM 0 HA GLN A 18 3.141 3.246 8.313 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.328 5.930 7.546 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.096 5.112 6.606 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.656 5.030 8.714 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.856 6.031 9.507 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.162 5.892 7.431 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.059 7.597 6.980 1.00 0.00 H new ATOM 238 N THR A 19 5.992 3.832 6.749 1.00 0.00 N ATOM 239 CA THR A 19 6.913 3.294 5.763 1.00 0.00 C ATOM 240 C THR A 19 7.037 1.777 5.919 1.00 0.00 C ATOM 241 O THR A 19 6.752 1.028 4.987 1.00 0.00 O ATOM 242 CB THR A 19 8.246 4.031 5.910 1.00 0.00 C ATOM 243 OG1 THR A 19 7.995 5.317 5.350 1.00 0.00 O ATOM 244 CG2 THR A 19 9.342 3.444 5.018 1.00 0.00 C ATOM 0 H THR A 19 6.277 4.722 7.158 1.00 0.00 H new ATOM 0 HA THR A 19 6.545 3.455 4.750 1.00 0.00 H new ATOM 0 HB THR A 19 8.567 3.995 6.951 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.574 5.891 6.024 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.266 4.004 5.161 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.506 2.399 5.282 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.036 3.510 3.974 1.00 0.00 H new ATOM 252 N GLU A 20 7.463 1.370 7.106 1.00 0.00 N ATOM 253 CA GLU A 20 7.628 -0.044 7.397 1.00 0.00 C ATOM 254 C GLU A 20 6.392 -0.826 6.947 1.00 0.00 C ATOM 255 O GLU A 20 6.501 -1.773 6.170 1.00 0.00 O ATOM 256 CB GLU A 20 7.909 -0.269 8.884 1.00 0.00 C ATOM 257 CG GLU A 20 9.236 -1.004 9.086 1.00 0.00 C ATOM 258 CD GLU A 20 9.819 -0.710 10.470 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.620 0.431 10.939 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.451 -1.634 11.027 1.00 0.00 O ATOM 0 H GLU A 20 7.699 1.995 7.877 1.00 0.00 H new ATOM 0 HA GLU A 20 8.489 -0.412 6.839 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.938 0.690 9.402 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.098 -0.846 9.328 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.083 -2.077 8.972 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.945 -0.700 8.316 1.00 0.00 H new ATOM 267 N LYS A 21 5.245 -0.401 7.456 1.00 0.00 N ATOM 268 CA LYS A 21 3.990 -1.050 7.117 1.00 0.00 C ATOM 269 C LYS A 21 3.942 -1.301 5.609 1.00 0.00 C ATOM 270 O LYS A 21 3.624 -2.405 5.170 1.00 0.00 O ATOM 271 CB LYS A 21 2.807 -0.235 7.643 1.00 0.00 C ATOM 272 CG LYS A 21 2.281 -0.817 8.957 1.00 0.00 C ATOM 273 CD LYS A 21 0.853 -0.343 9.234 1.00 0.00 C ATOM 274 CE LYS A 21 0.221 -1.144 10.374 1.00 0.00 C ATOM 275 NZ LYS A 21 0.551 -0.533 11.681 1.00 0.00 N ATOM 0 H LYS A 21 5.158 0.385 8.101 1.00 0.00 H new ATOM 0 HA LYS A 21 3.920 -2.022 7.605 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.113 0.800 7.796 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.009 -0.225 6.900 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.304 -1.906 8.912 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.933 -0.518 9.778 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.861 0.716 9.490 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.250 -0.449 8.332 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.861 -1.180 10.245 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.580 -2.173 10.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.115 -1.089 12.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.583 -0.521 11.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.188 0.441 11.711 1.00 0.00 H new ATOM 289 N LEU A 22 4.262 -0.258 4.857 1.00 0.00 N ATOM 290 CA LEU A 22 4.259 -0.352 3.407 1.00 0.00 C ATOM 291 C LEU A 22 5.087 -1.564 2.977 1.00 0.00 C ATOM 292 O LEU A 22 4.574 -2.468 2.319 1.00 0.00 O ATOM 293 CB LEU A 22 4.728 0.965 2.784 1.00 0.00 C ATOM 294 CG LEU A 22 3.678 1.742 1.988 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.308 2.937 1.269 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.930 0.821 1.022 1.00 0.00 C ATOM 0 H LEU A 22 4.525 0.656 5.225 1.00 0.00 H new ATOM 0 HA LEU A 22 3.246 -0.510 3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.100 1.609 3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.570 0.753 2.126 1.00 0.00 H new ATOM 0 HG LEU A 22 2.943 2.139 2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.540 3.472 0.711 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.757 3.607 2.002 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.077 2.584 0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.189 1.398 0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.638 0.374 0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.429 0.033 1.585 1.00 0.00 H new ATOM 308 N LEU A 23 6.353 -1.545 3.366 1.00 0.00 N ATOM 309 CA LEU A 23 7.257 -2.632 3.029 1.00 0.00 C ATOM 310 C LEU A 23 6.521 -3.965 3.176 1.00 0.00 C ATOM 311 O LEU A 23 6.504 -4.774 2.250 1.00 0.00 O ATOM 312 CB LEU A 23 8.537 -2.541 3.862 1.00 0.00 C ATOM 313 CG LEU A 23 9.077 -1.132 4.111 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.491 -1.181 4.692 1.00 0.00 C ATOM 315 CD2 LEU A 23 9.010 -0.285 2.838 1.00 0.00 C ATOM 0 H LEU A 23 6.775 -0.794 3.912 1.00 0.00 H new ATOM 0 HA LEU A 23 7.575 -2.556 1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.353 -3.014 4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.313 -3.123 3.364 1.00 0.00 H new ATOM 0 HG LEU A 23 8.440 -0.649 4.853 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.851 -0.166 4.859 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.477 -1.722 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.154 -1.690 3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.400 0.712 3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.608 -0.755 2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.975 -0.208 2.506 1.00 0.00 H new ATOM 327 N GLN A 24 5.930 -4.153 4.347 1.00 0.00 N ATOM 328 CA GLN A 24 5.194 -5.374 4.627 1.00 0.00 C ATOM 329 C GLN A 24 4.156 -5.631 3.533 1.00 0.00 C ATOM 330 O GLN A 24 4.280 -6.583 2.765 1.00 0.00 O ATOM 331 CB GLN A 24 4.534 -5.312 6.006 1.00 0.00 C ATOM 332 CG GLN A 24 5.303 -6.162 7.020 1.00 0.00 C ATOM 333 CD GLN A 24 4.455 -7.341 7.503 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.209 -8.296 6.785 1.00 0.00 O ATOM 335 NE2 GLN A 24 4.025 -7.221 8.755 1.00 0.00 N ATOM 0 H GLN A 24 5.946 -3.480 5.113 1.00 0.00 H new ATOM 0 HA GLN A 24 5.898 -6.206 4.635 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.495 -4.278 6.348 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.505 -5.664 5.937 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.222 -6.532 6.566 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.593 -5.546 7.871 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.268 -6.394 9.301 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.452 -7.956 9.170 1.00 0.00 H new ATOM 344 N PHE A 25 3.154 -4.764 3.498 1.00 0.00 N ATOM 345 CA PHE A 25 2.095 -4.885 2.511 1.00 0.00 C ATOM 346 C PHE A 25 2.669 -5.170 1.122 1.00 0.00 C ATOM 347 O PHE A 25 2.326 -6.173 0.498 1.00 0.00 O ATOM 348 CB PHE A 25 1.357 -3.544 2.479 1.00 0.00 C ATOM 349 CG PHE A 25 0.064 -3.565 1.662 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.008 -4.276 2.104 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.014 -2.872 0.495 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.209 -4.294 1.345 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.214 -2.891 -0.264 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.286 -3.601 0.178 1.00 0.00 C ATOM 0 H PHE A 25 3.054 -3.975 4.137 1.00 0.00 H new ATOM 0 HA PHE A 25 1.432 -5.708 2.777 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.124 -3.245 3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.022 -2.785 2.068 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.946 -4.826 3.031 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.837 -2.307 0.145 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.061 -4.858 1.695 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.275 -2.342 -1.192 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.199 -3.614 -0.398 1.00 0.00 H new ATOM 364 N GLN A 26 3.534 -4.270 0.678 1.00 0.00 N ATOM 365 CA GLN A 26 4.160 -4.412 -0.626 1.00 0.00 C ATOM 366 C GLN A 26 4.590 -5.862 -0.853 1.00 0.00 C ATOM 367 O GLN A 26 4.155 -6.499 -1.811 1.00 0.00 O ATOM 368 CB GLN A 26 5.348 -3.459 -0.771 1.00 0.00 C ATOM 369 CG GLN A 26 5.250 -2.653 -2.068 1.00 0.00 C ATOM 370 CD GLN A 26 6.634 -2.202 -2.539 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.624 -2.310 -1.834 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.648 -1.691 -3.767 1.00 0.00 N ATOM 0 H GLN A 26 3.816 -3.439 1.198 1.00 0.00 H new ATOM 0 HA GLN A 26 3.428 -4.147 -1.389 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.380 -2.780 0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.278 -4.027 -0.761 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.778 -3.258 -2.842 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.613 -1.782 -1.912 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.783 -1.630 -4.304 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.524 -1.361 -4.172 1.00 0.00 H new ATOM 381 N ASP A 27 5.438 -6.342 0.045 1.00 0.00 N ATOM 382 CA ASP A 27 5.931 -7.706 -0.046 1.00 0.00 C ATOM 383 C ASP A 27 4.745 -8.671 -0.083 1.00 0.00 C ATOM 384 O ASP A 27 4.628 -9.481 -1.001 1.00 0.00 O ATOM 385 CB ASP A 27 6.793 -8.062 1.168 1.00 0.00 C ATOM 386 CG ASP A 27 7.964 -9.001 0.876 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.285 -9.153 -0.323 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.513 -9.546 1.858 1.00 0.00 O ATOM 0 H ASP A 27 5.796 -5.811 0.839 1.00 0.00 H new ATOM 0 HA ASP A 27 6.532 -7.788 -0.952 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.184 -7.141 1.599 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.157 -8.523 1.924 1.00 0.00 H new ATOM 393 N LEU A 28 3.895 -8.553 0.926 1.00 0.00 N ATOM 394 CA LEU A 28 2.722 -9.406 1.021 1.00 0.00 C ATOM 395 C LEU A 28 1.971 -9.381 -0.312 1.00 0.00 C ATOM 396 O LEU A 28 1.941 -10.378 -1.030 1.00 0.00 O ATOM 397 CB LEU A 28 1.862 -9.002 2.220 1.00 0.00 C ATOM 398 CG LEU A 28 2.463 -9.277 3.600 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.207 -8.107 4.552 1.00 0.00 C ATOM 400 CD2 LEU A 28 1.950 -10.601 4.168 1.00 0.00 C ATOM 0 H LEU A 28 3.995 -7.879 1.685 1.00 0.00 H new ATOM 0 HA LEU A 28 3.015 -10.440 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.647 -7.936 2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.908 -9.525 2.150 1.00 0.00 H new ATOM 0 HG LEU A 28 3.543 -9.372 3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.644 -8.328 5.526 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.661 -7.202 4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.133 -7.956 4.662 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.393 -10.772 5.149 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.865 -10.561 4.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.226 -11.416 3.498 1.00 0.00 H new ATOM 412 N THR A 29 1.382 -8.230 -0.601 1.00 0.00 N ATOM 413 CA THR A 29 0.632 -8.062 -1.834 1.00 0.00 C ATOM 414 C THR A 29 1.493 -8.447 -3.039 1.00 0.00 C ATOM 415 O THR A 29 1.261 -9.479 -3.667 1.00 0.00 O ATOM 416 CB THR A 29 0.125 -6.619 -1.887 1.00 0.00 C ATOM 417 OG1 THR A 29 1.289 -5.833 -1.642 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.805 -6.282 -0.719 1.00 0.00 C ATOM 0 H THR A 29 1.409 -7.405 -0.002 1.00 0.00 H new ATOM 0 HA THR A 29 -0.231 -8.727 -1.865 1.00 0.00 H new ATOM 0 HB THR A 29 -0.399 -6.453 -2.828 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.348 -5.625 -0.686 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.136 -5.247 -0.804 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.671 -6.943 -0.741 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.271 -6.416 0.222 1.00 0.00 H new ATOM 426 N GLY A 30 2.470 -7.598 -3.324 1.00 0.00 N ATOM 427 CA GLY A 30 3.367 -7.837 -4.441 1.00 0.00 C ATOM 428 C GLY A 30 3.209 -6.755 -5.512 1.00 0.00 C ATOM 429 O GLY A 30 3.687 -6.913 -6.634 1.00 0.00 O ATOM 0 H GLY A 30 2.660 -6.744 -2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.398 -7.856 -4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.161 -8.816 -4.874 1.00 0.00 H new ATOM 433 N ILE A 31 2.537 -5.680 -5.127 1.00 0.00 N ATOM 434 CA ILE A 31 2.311 -4.573 -6.040 1.00 0.00 C ATOM 435 C ILE A 31 3.635 -3.851 -6.298 1.00 0.00 C ATOM 436 O ILE A 31 4.506 -3.816 -5.430 1.00 0.00 O ATOM 437 CB ILE A 31 1.205 -3.658 -5.508 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.159 -4.346 -5.583 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.210 -2.313 -6.237 1.00 0.00 C ATOM 440 CD1 ILE A 31 -1.056 -3.913 -4.422 1.00 0.00 C ATOM 0 H ILE A 31 2.142 -5.552 -4.195 1.00 0.00 H new ATOM 0 HA ILE A 31 1.955 -4.940 -7.003 1.00 0.00 H new ATOM 0 HB ILE A 31 1.405 -3.455 -4.456 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.641 -4.103 -6.530 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.026 -5.428 -5.561 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.415 -1.681 -5.841 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.172 -1.822 -6.088 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.047 -2.476 -7.302 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.020 -4.417 -4.499 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.582 -4.179 -3.477 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.206 -2.834 -4.461 1.00 0.00 H new ATOM 452 N GLU A 32 3.745 -3.294 -7.495 1.00 0.00 N ATOM 453 CA GLU A 32 4.948 -2.575 -7.878 1.00 0.00 C ATOM 454 C GLU A 32 4.802 -1.086 -7.556 1.00 0.00 C ATOM 455 O GLU A 32 5.606 -0.527 -6.811 1.00 0.00 O ATOM 456 CB GLU A 32 5.265 -2.787 -9.360 1.00 0.00 C ATOM 457 CG GLU A 32 6.210 -1.702 -9.879 1.00 0.00 C ATOM 458 CD GLU A 32 6.524 -1.912 -11.362 1.00 0.00 C ATOM 459 OE1 GLU A 32 7.205 -2.916 -11.662 1.00 0.00 O ATOM 460 OE2 GLU A 32 6.074 -1.063 -12.162 1.00 0.00 O ATOM 0 H GLU A 32 3.021 -3.326 -8.212 1.00 0.00 H new ATOM 0 HA GLU A 32 5.784 -2.971 -7.301 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.719 -3.768 -9.502 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.341 -2.777 -9.938 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.757 -0.721 -9.735 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.135 -1.714 -9.302 1.00 0.00 H new ATOM 467 N SER A 33 3.772 -0.487 -8.134 1.00 0.00 N ATOM 468 CA SER A 33 3.511 0.926 -7.918 1.00 0.00 C ATOM 469 C SER A 33 3.272 1.193 -6.430 1.00 0.00 C ATOM 470 O SER A 33 2.178 0.953 -5.921 1.00 0.00 O ATOM 471 CB SER A 33 2.310 1.397 -8.741 1.00 0.00 C ATOM 472 OG SER A 33 2.697 1.865 -10.030 1.00 0.00 O ATOM 0 H SER A 33 3.108 -0.954 -8.752 1.00 0.00 H new ATOM 0 HA SER A 33 4.385 1.489 -8.246 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.601 0.576 -8.851 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.794 2.194 -8.206 1.00 0.00 H new ATOM 0 HG SER A 33 1.902 2.155 -10.525 1.00 0.00 H new ATOM 478 N MET A 34 4.313 1.685 -5.775 1.00 0.00 N ATOM 479 CA MET A 34 4.230 1.987 -4.356 1.00 0.00 C ATOM 480 C MET A 34 2.923 2.711 -4.025 1.00 0.00 C ATOM 481 O MET A 34 2.223 2.337 -3.085 1.00 0.00 O ATOM 482 CB MET A 34 5.417 2.863 -3.950 1.00 0.00 C ATOM 483 CG MET A 34 5.495 3.009 -2.429 1.00 0.00 C ATOM 484 SD MET A 34 6.880 2.076 -1.797 1.00 0.00 S ATOM 485 CE MET A 34 6.012 0.738 -0.995 1.00 0.00 C ATOM 0 H MET A 34 5.219 1.882 -6.201 1.00 0.00 H new ATOM 0 HA MET A 34 4.254 1.049 -3.802 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.342 2.425 -4.325 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.321 3.847 -4.409 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.601 4.060 -2.161 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.570 2.656 -1.973 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.698 -0.092 -0.827 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.617 1.082 -0.039 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.190 0.406 -1.629 1.00 0.00 H new ATOM 495 N ASP A 35 2.634 3.734 -4.816 1.00 0.00 N ATOM 496 CA ASP A 35 1.424 4.513 -4.618 1.00 0.00 C ATOM 497 C ASP A 35 0.233 3.567 -4.461 1.00 0.00 C ATOM 498 O ASP A 35 -0.513 3.659 -3.487 1.00 0.00 O ATOM 499 CB ASP A 35 1.151 5.421 -5.820 1.00 0.00 C ATOM 500 CG ASP A 35 0.424 6.726 -5.492 1.00 0.00 C ATOM 501 OD1 ASP A 35 -0.427 6.688 -4.578 1.00 0.00 O ATOM 502 OD2 ASP A 35 0.736 7.734 -6.163 1.00 0.00 O ATOM 0 H ASP A 35 3.217 4.041 -5.595 1.00 0.00 H new ATOM 0 HA ASP A 35 1.559 5.125 -3.726 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.101 5.662 -6.298 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.560 4.866 -6.548 1.00 0.00 H new ATOM 507 N GLN A 36 0.091 2.678 -5.433 1.00 0.00 N ATOM 508 CA GLN A 36 -0.997 1.716 -5.415 1.00 0.00 C ATOM 509 C GLN A 36 -1.097 1.054 -4.039 1.00 0.00 C ATOM 510 O GLN A 36 -2.192 0.886 -3.505 1.00 0.00 O ATOM 511 CB GLN A 36 -0.821 0.668 -6.516 1.00 0.00 C ATOM 512 CG GLN A 36 -0.968 1.299 -7.902 1.00 0.00 C ATOM 513 CD GLN A 36 -2.438 1.366 -8.321 1.00 0.00 C ATOM 514 OE1 GLN A 36 -3.019 2.428 -8.474 1.00 0.00 O ATOM 515 NE2 GLN A 36 -3.006 0.176 -8.497 1.00 0.00 N ATOM 0 H GLN A 36 0.712 2.604 -6.239 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.929 2.247 -5.610 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.161 0.203 -6.427 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.561 -0.123 -6.392 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.542 2.302 -7.896 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.404 0.718 -8.632 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.463 -0.675 -8.352 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.985 0.115 -8.777 1.00 0.00 H new ATOM 524 N CYS A 37 0.061 0.695 -3.505 1.00 0.00 N ATOM 525 CA CYS A 37 0.118 0.055 -2.202 1.00 0.00 C ATOM 526 C CYS A 37 -0.474 1.015 -1.169 1.00 0.00 C ATOM 527 O CYS A 37 -1.587 0.806 -0.688 1.00 0.00 O ATOM 528 CB CYS A 37 1.544 -0.364 -1.839 1.00 0.00 C ATOM 529 SG CYS A 37 1.807 -2.124 -2.266 1.00 0.00 S ATOM 0 H CYS A 37 0.967 0.835 -3.951 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.467 -0.864 -2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.262 0.259 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.717 -0.210 -0.774 1.00 0.00 H new ATOM 0 HG CYS A 37 1.085 -2.872 -1.486 1.00 0.00 H new ATOM 535 N ARG A 38 0.295 2.048 -0.858 1.00 0.00 N ATOM 536 CA ARG A 38 -0.139 3.041 0.109 1.00 0.00 C ATOM 537 C ARG A 38 -1.624 3.357 -0.085 1.00 0.00 C ATOM 538 O ARG A 38 -2.339 3.615 0.882 1.00 0.00 O ATOM 539 CB ARG A 38 0.671 4.332 -0.024 1.00 0.00 C ATOM 540 CG ARG A 38 0.378 5.286 1.135 1.00 0.00 C ATOM 541 CD ARG A 38 0.909 6.690 0.838 1.00 0.00 C ATOM 542 NE ARG A 38 -0.218 7.644 0.727 1.00 0.00 N ATOM 543 CZ ARG A 38 -0.105 8.886 0.238 1.00 0.00 C ATOM 544 NH1 ARG A 38 1.084 9.333 -0.188 1.00 0.00 N ATOM 545 NH2 ARG A 38 -1.181 9.682 0.175 1.00 0.00 N ATOM 0 H ARG A 38 1.217 2.219 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 38 0.022 2.626 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.735 4.097 -0.046 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.433 4.819 -0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.697 5.330 1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.836 4.906 2.048 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.588 7.006 1.630 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.483 6.682 -0.089 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.138 7.336 1.043 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.903 8.728 -0.140 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.170 10.279 -0.560 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.086 9.342 0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.095 10.628 -0.197 1.00 0.00 H new ATOM 559 N HIS A 39 -2.043 3.327 -1.342 1.00 0.00 N ATOM 560 CA HIS A 39 -3.429 3.607 -1.675 1.00 0.00 C ATOM 561 C HIS A 39 -4.347 2.695 -0.859 1.00 0.00 C ATOM 562 O HIS A 39 -5.042 3.157 0.045 1.00 0.00 O ATOM 563 CB HIS A 39 -3.661 3.485 -3.183 1.00 0.00 C ATOM 564 CG HIS A 39 -4.862 4.250 -3.683 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.246 4.258 -5.013 1.00 0.00 N ATOM 566 CD2 HIS A 39 -5.762 5.032 -3.019 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.327 5.013 -5.132 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.645 5.493 -3.895 1.00 0.00 N ATOM 0 H HIS A 39 -1.447 3.113 -2.142 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.669 4.637 -1.411 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.773 3.840 -3.707 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.782 2.432 -3.438 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.756 5.240 -1.959 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.863 5.214 -6.048 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.432 6.105 -3.679 1.00 0.00 H new ATOM 576 N THR A 40 -4.321 1.417 -1.207 1.00 0.00 N ATOM 577 CA THR A 40 -5.142 0.437 -0.518 1.00 0.00 C ATOM 578 C THR A 40 -5.032 0.619 0.997 1.00 0.00 C ATOM 579 O THR A 40 -5.999 0.395 1.725 1.00 0.00 O ATOM 580 CB THR A 40 -4.719 -0.954 -0.995 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.448 -1.143 -2.204 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.226 -2.068 -0.076 1.00 0.00 C ATOM 0 H THR A 40 -3.744 1.038 -1.958 1.00 0.00 H new ATOM 0 HA THR A 40 -6.198 0.570 -0.754 1.00 0.00 H new ATOM 0 HB THR A 40 -3.632 -1.001 -1.057 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.232 -2.021 -2.582 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.898 -3.034 -0.460 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.827 -1.922 0.928 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.315 -2.043 -0.040 1.00 0.00 H new ATOM 590 N LEU A 41 -3.846 1.024 1.428 1.00 0.00 N ATOM 591 CA LEU A 41 -3.597 1.239 2.843 1.00 0.00 C ATOM 592 C LEU A 41 -4.359 2.482 3.307 1.00 0.00 C ATOM 593 O LEU A 41 -5.310 2.379 4.081 1.00 0.00 O ATOM 594 CB LEU A 41 -2.094 1.299 3.120 1.00 0.00 C ATOM 595 CG LEU A 41 -1.376 -0.048 3.223 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.082 0.072 2.777 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.498 -0.627 4.634 1.00 0.00 C ATOM 0 H LEU A 41 -3.047 1.209 0.822 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.971 0.399 3.428 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.622 1.880 2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.938 1.843 4.051 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.863 -0.748 2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.569 -0.900 2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.119 0.409 1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.598 0.792 3.412 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.979 -1.585 4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.051 0.063 5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.550 -0.772 4.878 1.00 0.00 H new ATOM 609 N GLU A 42 -3.912 3.628 2.815 1.00 0.00 N ATOM 610 CA GLU A 42 -4.539 4.890 3.170 1.00 0.00 C ATOM 611 C GLU A 42 -6.056 4.720 3.266 1.00 0.00 C ATOM 612 O GLU A 42 -6.667 5.113 4.259 1.00 0.00 O ATOM 613 CB GLU A 42 -4.173 5.985 2.167 1.00 0.00 C ATOM 614 CG GLU A 42 -3.104 6.918 2.740 1.00 0.00 C ATOM 615 CD GLU A 42 -3.623 7.653 3.977 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.819 8.015 3.962 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.812 7.836 4.911 1.00 0.00 O ATOM 0 H GLU A 42 -3.123 3.709 2.173 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.165 5.197 4.146 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.809 5.532 1.245 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.063 6.560 1.910 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.216 6.342 3.001 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.804 7.642 1.982 1.00 0.00 H new ATOM 624 N GLN A 43 -6.622 4.134 2.221 1.00 0.00 N ATOM 625 CA GLN A 43 -8.056 3.907 2.176 1.00 0.00 C ATOM 626 C GLN A 43 -8.527 3.226 3.462 1.00 0.00 C ATOM 627 O GLN A 43 -9.300 3.802 4.226 1.00 0.00 O ATOM 628 CB GLN A 43 -8.442 3.083 0.946 1.00 0.00 C ATOM 629 CG GLN A 43 -8.931 3.986 -0.188 1.00 0.00 C ATOM 630 CD GLN A 43 -10.460 4.016 -0.245 1.00 0.00 C ATOM 631 OE1 GLN A 43 -11.123 2.998 -0.347 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.979 5.238 -0.172 1.00 0.00 N ATOM 0 H GLN A 43 -6.113 3.810 1.399 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.554 4.873 2.097 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.583 2.503 0.609 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.224 2.371 1.211 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.549 4.997 -0.043 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.535 3.629 -1.139 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.365 6.048 -0.088 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.991 5.365 -0.200 1.00 0.00 H new ATOM 641 N HIS A 44 -8.041 2.010 3.662 1.00 0.00 N ATOM 642 CA HIS A 44 -8.403 1.244 4.843 1.00 0.00 C ATOM 643 C HIS A 44 -7.867 1.945 6.093 1.00 0.00 C ATOM 644 O HIS A 44 -8.237 1.594 7.212 1.00 0.00 O ATOM 645 CB HIS A 44 -7.919 -0.203 4.721 1.00 0.00 C ATOM 646 CG HIS A 44 -9.000 -1.180 4.325 1.00 0.00 C ATOM 647 ND1 HIS A 44 -9.943 -1.657 5.218 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.276 -1.764 3.124 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.746 -2.490 4.572 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.331 -2.555 3.275 1.00 0.00 N ATOM 0 H HIS A 44 -7.400 1.536 3.026 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.488 1.197 4.932 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.117 -0.246 3.984 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.493 -0.515 5.675 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.729 -1.609 2.206 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.583 -3.024 4.998 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.761 -3.119 2.541 1.00 0.00 H new ATOM 658 N ASN A 45 -7.004 2.923 5.860 1.00 0.00 N ATOM 659 CA ASN A 45 -6.414 3.677 6.953 1.00 0.00 C ATOM 660 C ASN A 45 -5.169 2.945 7.457 1.00 0.00 C ATOM 661 O ASN A 45 -5.085 2.592 8.632 1.00 0.00 O ATOM 662 CB ASN A 45 -7.392 3.807 8.123 1.00 0.00 C ATOM 663 CG ASN A 45 -7.129 5.089 8.916 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.616 5.070 10.023 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.509 6.199 8.291 1.00 0.00 N ATOM 0 H ASN A 45 -6.699 3.211 4.930 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.162 4.670 6.581 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.415 3.810 7.748 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.296 2.942 8.780 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.377 7.106 8.738 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.932 6.143 7.365 1.00 0.00 H new ATOM 672 N TRP A 46 -4.232 2.740 6.543 1.00 0.00 N ATOM 673 CA TRP A 46 -2.994 2.057 6.880 1.00 0.00 C ATOM 674 C TRP A 46 -3.344 0.843 7.743 1.00 0.00 C ATOM 675 O TRP A 46 -2.877 0.726 8.875 1.00 0.00 O ATOM 676 CB TRP A 46 -2.010 3.010 7.560 1.00 0.00 C ATOM 677 CG TRP A 46 -1.456 4.096 6.636 1.00 0.00 C ATOM 678 CD1 TRP A 46 -2.004 5.281 6.335 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.215 4.049 5.901 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.211 5.998 5.463 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.088 5.225 5.191 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.768 3.046 5.839 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.007 5.509 4.366 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.857 3.345 5.010 1.00 0.00 C ATOM 685 CH2 TRP A 46 1.999 4.524 4.289 1.00 0.00 C ATOM 0 H TRP A 46 -4.305 3.035 5.569 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.487 1.710 5.980 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.506 3.486 8.406 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.179 2.431 7.963 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.948 5.631 6.726 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.412 6.925 5.087 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.690 2.119 6.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.082 6.437 3.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.641 2.607 4.925 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.871 4.680 3.672 1.00 0.00 H new ATOM 696 N ASN A 47 -4.164 -0.030 7.176 1.00 0.00 N ATOM 697 CA ASN A 47 -4.582 -1.231 7.880 1.00 0.00 C ATOM 698 C ASN A 47 -4.252 -2.457 7.027 1.00 0.00 C ATOM 699 O ASN A 47 -5.141 -3.051 6.417 1.00 0.00 O ATOM 700 CB ASN A 47 -6.091 -1.223 8.133 1.00 0.00 C ATOM 701 CG ASN A 47 -6.402 -0.843 9.582 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.659 -0.130 10.237 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.538 -1.357 10.045 1.00 0.00 N ATOM 0 H ASN A 47 -4.550 0.070 6.237 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.056 -1.264 8.834 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.573 -0.517 7.457 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.505 -2.207 7.914 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.834 -1.162 11.002 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.114 -1.946 9.444 1.00 0.00 H new ATOM 710 N ILE A 48 -2.973 -2.801 7.012 1.00 0.00 N ATOM 711 CA ILE A 48 -2.515 -3.946 6.244 1.00 0.00 C ATOM 712 C ILE A 48 -3.526 -5.086 6.383 1.00 0.00 C ATOM 713 O ILE A 48 -3.931 -5.685 5.389 1.00 0.00 O ATOM 714 CB ILE A 48 -1.092 -4.332 6.655 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.081 -3.289 6.176 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.742 -5.738 6.163 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.328 -3.625 6.669 1.00 0.00 C ATOM 0 H ILE A 48 -2.239 -2.307 7.520 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.460 -3.696 5.184 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.044 -4.350 7.744 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.088 -3.244 5.087 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.371 -2.303 6.538 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.274 -5.988 6.468 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.438 -6.458 6.594 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.813 -5.771 5.076 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.028 -2.868 6.315 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.337 -3.646 7.759 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.625 -4.601 6.285 1.00 0.00 H new ATOM 729 N GLU A 49 -3.904 -5.350 7.625 1.00 0.00 N ATOM 730 CA GLU A 49 -4.860 -6.407 7.907 1.00 0.00 C ATOM 731 C GLU A 49 -6.056 -6.309 6.957 1.00 0.00 C ATOM 732 O GLU A 49 -6.511 -7.317 6.419 1.00 0.00 O ATOM 733 CB GLU A 49 -5.315 -6.360 9.367 1.00 0.00 C ATOM 734 CG GLU A 49 -4.985 -7.670 10.086 1.00 0.00 C ATOM 735 CD GLU A 49 -6.152 -8.656 9.991 1.00 0.00 C ATOM 736 OE1 GLU A 49 -7.164 -8.405 10.680 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.004 -9.638 9.232 1.00 0.00 O ATOM 0 H GLU A 49 -3.566 -4.850 8.447 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.369 -7.366 7.744 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.828 -5.528 9.877 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.389 -6.177 9.411 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.092 -8.115 9.648 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.759 -7.468 11.133 1.00 0.00 H new ATOM 744 N ALA A 50 -6.531 -5.085 6.780 1.00 0.00 N ATOM 745 CA ALA A 50 -7.665 -4.841 5.905 1.00 0.00 C ATOM 746 C ALA A 50 -7.167 -4.671 4.468 1.00 0.00 C ATOM 747 O ALA A 50 -7.591 -5.397 3.570 1.00 0.00 O ATOM 748 CB ALA A 50 -8.441 -3.620 6.402 1.00 0.00 C ATOM 0 H ALA A 50 -6.151 -4.251 7.228 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.350 -5.689 5.919 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.292 -3.437 5.745 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.798 -3.803 7.415 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.787 -2.748 6.400 1.00 0.00 H new ATOM 754 N ALA A 51 -6.275 -3.707 4.296 1.00 0.00 N ATOM 755 CA ALA A 51 -5.715 -3.432 2.983 1.00 0.00 C ATOM 756 C ALA A 51 -5.394 -4.754 2.283 1.00 0.00 C ATOM 757 O ALA A 51 -5.670 -4.915 1.096 1.00 0.00 O ATOM 758 CB ALA A 51 -4.484 -2.536 3.131 1.00 0.00 C ATOM 0 H ALA A 51 -5.926 -3.107 5.043 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.435 -2.897 2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.064 -2.330 2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.772 -1.598 3.607 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.738 -3.041 3.745 1.00 0.00 H new ATOM 764 N VAL A 52 -4.814 -5.667 3.050 1.00 0.00 N ATOM 765 CA VAL A 52 -4.452 -6.970 2.518 1.00 0.00 C ATOM 766 C VAL A 52 -5.700 -7.648 1.948 1.00 0.00 C ATOM 767 O VAL A 52 -5.692 -8.115 0.811 1.00 0.00 O ATOM 768 CB VAL A 52 -3.760 -7.802 3.599 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.783 -9.290 3.244 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.328 -7.316 3.833 1.00 0.00 C ATOM 0 H VAL A 52 -4.586 -5.530 4.035 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.738 -6.865 1.701 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.314 -7.671 4.528 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.285 -9.859 4.029 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.816 -9.626 3.152 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.265 -9.446 2.298 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.859 -7.925 4.606 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.759 -7.403 2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.345 -6.274 4.152 1.00 0.00 H new ATOM 780 N GLN A 53 -6.742 -7.680 2.766 1.00 0.00 N ATOM 781 CA GLN A 53 -7.995 -8.294 2.358 1.00 0.00 C ATOM 782 C GLN A 53 -8.578 -7.557 1.151 1.00 0.00 C ATOM 783 O GLN A 53 -8.887 -8.173 0.132 1.00 0.00 O ATOM 784 CB GLN A 53 -8.993 -8.324 3.516 1.00 0.00 C ATOM 785 CG GLN A 53 -8.926 -9.658 4.263 1.00 0.00 C ATOM 786 CD GLN A 53 -7.477 -10.050 4.556 1.00 0.00 C ATOM 787 OE1 GLN A 53 -6.984 -10.961 3.721 1.00 0.00 O flip ATOM 788 NE2 GLN A 53 -6.847 -9.559 5.478 1.00 0.00 N flip ATOM 0 H GLN A 53 -6.745 -7.291 3.709 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.795 -9.325 2.068 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.781 -7.506 4.205 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.002 -8.167 3.135 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -9.482 -9.584 5.197 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.404 -10.436 3.668 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.285 -8.864 6.082 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.882 -9.843 5.645 1.00 0.00 H new