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 26 GLN : amide:sc= -0.596 K(o=-3.9,f=-6.1!) USER MOD Set 1.2: A 34 MET CE :methyl -131:sc= -3.31! (180deg=-5.18!) USER MOD Set 2.1: A 29 THR OG1 : rot -94:sc= 0.915 USER MOD Set 2.2: A 37 CYS SG : rot -72:sc= -3.86 USER MOD Set 3.1: A 15 THR OG1 : rot -57:sc= -0.204 USER MOD Set 3.2: A 18 GLN : amide:sc= 0.131 X(o=-0.074,f=-0.32) USER MOD Single : A 16 GLN : amide:sc= 0.805 K(o=0.81,f=-6.4!) 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= -1.59! C(o=-1.6!,f=-2.8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -1.21 K(o=-1.2,f=-4.3!) USER MOD Single : A 39 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.014) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0984 K(o=-0.098,f=-1.9!) USER MOD Single : A 44 HIS : no HD1:sc= -6.73! C(o=-6.7!,f=-8.3!) USER MOD Single : A 45 ASN : amide:sc= -3.34! C(o=-3.3!,f=-4.1!) USER MOD Single : A 47 ASN : amide:sc= -0.0604 K(o=-0.06,f=-0.57) USER MOD Single : A 53 GLN : amide:sc= -2.87 X(o=-2.9,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 5.984 8.693 7.924 1.00 0.00 N ATOM 176 CA THR A 15 6.798 8.389 9.089 1.00 0.00 C ATOM 177 C THR A 15 7.357 6.968 8.994 1.00 0.00 C ATOM 178 O THR A 15 6.755 6.102 8.361 1.00 0.00 O ATOM 179 CB THR A 15 5.945 8.625 10.337 1.00 0.00 C ATOM 180 OG1 THR A 15 4.824 7.763 10.159 1.00 0.00 O ATOM 181 CG2 THR A 15 5.334 10.027 10.373 1.00 0.00 C ATOM 0 HA THR A 15 7.668 9.043 9.145 1.00 0.00 H new ATOM 0 HB THR A 15 6.555 8.472 11.227 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.376 7.980 9.315 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.739 10.141 11.279 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.130 10.771 10.366 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.697 10.169 9.500 1.00 0.00 H new ATOM 189 N GLN A 16 8.501 6.772 9.633 1.00 0.00 N ATOM 190 CA GLN A 16 9.147 5.471 9.628 1.00 0.00 C ATOM 191 C GLN A 16 8.108 4.361 9.799 1.00 0.00 C ATOM 192 O GLN A 16 7.992 3.479 8.950 1.00 0.00 O ATOM 193 CB GLN A 16 10.221 5.389 10.715 1.00 0.00 C ATOM 194 CG GLN A 16 11.565 5.905 10.198 1.00 0.00 C ATOM 195 CD GLN A 16 11.675 7.421 10.376 1.00 0.00 C ATOM 196 OE1 GLN A 16 10.699 8.119 10.593 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.916 7.889 10.274 1.00 0.00 N ATOM 0 H GLN A 16 8.997 7.493 10.158 1.00 0.00 H new ATOM 0 HA GLN A 16 9.639 5.335 8.665 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.912 5.974 11.581 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.328 4.357 11.049 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.378 5.413 10.732 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.676 5.650 9.144 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.689 7.249 10.091 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.095 8.888 10.379 1.00 0.00 H new ATOM 206 N GLU A 17 7.379 4.442 10.902 1.00 0.00 N ATOM 207 CA GLU A 17 6.353 3.456 11.195 1.00 0.00 C ATOM 208 C GLU A 17 5.546 3.138 9.935 1.00 0.00 C ATOM 209 O GLU A 17 5.531 1.998 9.474 1.00 0.00 O ATOM 210 CB GLU A 17 5.439 3.934 12.325 1.00 0.00 C ATOM 211 CG GLU A 17 4.822 2.749 13.070 1.00 0.00 C ATOM 212 CD GLU A 17 3.336 2.603 12.733 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.666 3.655 12.658 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.905 1.443 12.559 1.00 0.00 O ATOM 0 H GLU A 17 7.478 5.175 11.604 1.00 0.00 H new ATOM 0 HA GLU A 17 6.842 2.541 11.530 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.008 4.550 13.022 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.648 4.563 11.916 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.350 1.833 12.805 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.943 2.887 14.144 1.00 0.00 H new ATOM 221 N GLN A 18 4.896 4.167 9.412 1.00 0.00 N ATOM 222 CA GLN A 18 4.089 4.012 8.214 1.00 0.00 C ATOM 223 C GLN A 18 4.885 3.284 7.129 1.00 0.00 C ATOM 224 O GLN A 18 4.461 2.238 6.640 1.00 0.00 O ATOM 225 CB GLN A 18 3.588 5.368 7.711 1.00 0.00 C ATOM 226 CG GLN A 18 2.634 6.009 8.720 1.00 0.00 C ATOM 227 CD GLN A 18 2.039 7.305 8.165 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.735 8.268 7.886 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.717 7.276 8.022 1.00 0.00 N ATOM 0 H GLN A 18 4.912 5.112 9.796 1.00 0.00 H new ATOM 0 HA GLN A 18 3.216 3.409 8.463 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.436 6.030 7.535 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.080 5.240 6.755 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.832 5.311 8.962 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.167 6.217 9.648 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.195 6.437 8.275 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.225 8.093 7.659 1.00 0.00 H new ATOM 238 N THR A 19 6.023 3.867 6.784 1.00 0.00 N ATOM 239 CA THR A 19 6.882 3.287 5.765 1.00 0.00 C ATOM 240 C THR A 19 6.959 1.768 5.934 1.00 0.00 C ATOM 241 O THR A 19 6.577 1.020 5.036 1.00 0.00 O ATOM 242 CB THR A 19 8.245 3.977 5.847 1.00 0.00 C ATOM 243 OG1 THR A 19 7.995 5.296 5.369 1.00 0.00 O ATOM 244 CG2 THR A 19 9.253 3.404 4.848 1.00 0.00 C ATOM 0 H THR A 19 6.371 4.735 7.192 1.00 0.00 H new ATOM 0 HA THR A 19 6.478 3.452 4.766 1.00 0.00 H new ATOM 0 HB THR A 19 8.641 3.880 6.858 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.826 5.814 5.390 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.203 3.929 4.948 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.402 2.343 5.049 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.873 3.531 3.834 1.00 0.00 H new ATOM 252 N GLU A 20 7.456 1.359 7.092 1.00 0.00 N ATOM 253 CA GLU A 20 7.588 -0.057 7.391 1.00 0.00 C ATOM 254 C GLU A 20 6.340 -0.815 6.931 1.00 0.00 C ATOM 255 O GLU A 20 6.423 -1.690 6.070 1.00 0.00 O ATOM 256 CB GLU A 20 7.847 -0.281 8.882 1.00 0.00 C ATOM 257 CG GLU A 20 9.122 -1.098 9.100 1.00 0.00 C ATOM 258 CD GLU A 20 9.618 -0.966 10.541 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.759 -1.035 11.446 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.846 -0.797 10.705 1.00 0.00 O ATOM 0 H GLU A 20 7.772 1.983 7.834 1.00 0.00 H new ATOM 0 HA GLU A 20 8.447 -0.445 6.845 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.936 0.680 9.388 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.998 -0.799 9.329 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.930 -2.146 8.872 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.897 -0.760 8.412 1.00 0.00 H new ATOM 267 N LYS A 21 5.213 -0.452 7.526 1.00 0.00 N ATOM 268 CA LYS A 21 3.951 -1.087 7.188 1.00 0.00 C ATOM 269 C LYS A 21 3.883 -1.305 5.675 1.00 0.00 C ATOM 270 O LYS A 21 3.592 -2.408 5.216 1.00 0.00 O ATOM 271 CB LYS A 21 2.778 -0.278 7.746 1.00 0.00 C ATOM 272 CG LYS A 21 2.083 -1.031 8.882 1.00 0.00 C ATOM 273 CD LYS A 21 0.603 -0.653 8.965 1.00 0.00 C ATOM 274 CE LYS A 21 -0.203 -1.745 9.672 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.279 -1.473 11.125 1.00 0.00 N ATOM 0 H LYS A 21 5.148 0.274 8.240 1.00 0.00 H new ATOM 0 HA LYS A 21 3.882 -2.069 7.655 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.136 0.685 8.109 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.062 -0.072 6.950 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.179 -2.105 8.724 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.574 -0.803 9.828 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.494 0.289 9.502 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.207 -0.496 7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.208 -1.794 9.252 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.261 -2.716 9.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.829 -2.223 11.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.681 -1.449 11.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.742 -0.555 11.283 1.00 0.00 H new ATOM 289 N LEU A 22 4.157 -0.236 4.943 1.00 0.00 N ATOM 290 CA LEU A 22 4.131 -0.297 3.491 1.00 0.00 C ATOM 291 C LEU A 22 4.951 -1.499 3.020 1.00 0.00 C ATOM 292 O LEU A 22 4.431 -2.382 2.340 1.00 0.00 O ATOM 293 CB LEU A 22 4.591 1.034 2.891 1.00 0.00 C ATOM 294 CG LEU A 22 3.536 1.815 2.105 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.140 3.072 1.476 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.856 0.923 1.063 1.00 0.00 C ATOM 0 H LEU A 22 4.398 0.677 5.327 1.00 0.00 H new ATOM 0 HA LEU A 22 3.112 -0.447 3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.956 1.667 3.699 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.437 0.840 2.232 1.00 0.00 H new ATOM 0 HG LEU A 22 2.764 2.142 2.802 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.369 3.609 0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.539 3.716 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.943 2.789 0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.111 1.503 0.519 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.603 0.545 0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.370 0.085 1.563 1.00 0.00 H new ATOM 308 N LEU A 23 6.220 -1.496 3.402 1.00 0.00 N ATOM 309 CA LEU A 23 7.117 -2.575 3.027 1.00 0.00 C ATOM 310 C LEU A 23 6.386 -3.912 3.168 1.00 0.00 C ATOM 311 O LEU A 23 6.370 -4.716 2.237 1.00 0.00 O ATOM 312 CB LEU A 23 8.416 -2.497 3.832 1.00 0.00 C ATOM 313 CG LEU A 23 8.959 -1.090 4.093 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.385 -1.147 4.646 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.866 -0.225 2.835 1.00 0.00 C ATOM 0 H LEU A 23 6.648 -0.763 3.968 1.00 0.00 H new ATOM 0 HA LEU A 23 7.411 -2.480 1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.255 -2.987 4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.181 -3.069 3.306 1.00 0.00 H new ATOM 0 HG LEU A 23 8.337 -0.619 4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.747 -0.134 4.823 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.390 -1.703 5.584 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.035 -1.644 3.926 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.258 0.770 3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.449 -0.682 2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.824 -0.145 2.524 1.00 0.00 H new ATOM 327 N GLN A 24 5.799 -4.108 4.340 1.00 0.00 N ATOM 328 CA GLN A 24 5.069 -5.334 4.615 1.00 0.00 C ATOM 329 C GLN A 24 4.040 -5.596 3.513 1.00 0.00 C ATOM 330 O GLN A 24 4.180 -6.543 2.740 1.00 0.00 O ATOM 331 CB GLN A 24 4.398 -5.276 5.989 1.00 0.00 C ATOM 332 CG GLN A 24 5.138 -6.157 6.997 1.00 0.00 C ATOM 333 CD GLN A 24 4.300 -7.380 7.376 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.324 -8.408 6.720 1.00 0.00 O ATOM 335 NE2 GLN A 24 3.559 -7.210 8.468 1.00 0.00 N ATOM 0 H GLN A 24 5.814 -3.439 5.109 1.00 0.00 H new ATOM 0 HA GLN A 24 5.778 -6.162 4.628 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.379 -4.246 6.345 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.362 -5.604 5.906 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.089 -6.480 6.573 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.368 -5.578 7.891 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.587 -6.322 8.970 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.963 -7.967 8.803 1.00 0.00 H new ATOM 344 N PHE A 25 3.028 -4.742 3.477 1.00 0.00 N ATOM 345 CA PHE A 25 1.975 -4.870 2.483 1.00 0.00 C ATOM 346 C PHE A 25 2.563 -5.111 1.091 1.00 0.00 C ATOM 347 O PHE A 25 2.252 -6.112 0.447 1.00 0.00 O ATOM 348 CB PHE A 25 1.204 -3.549 2.476 1.00 0.00 C ATOM 349 CG PHE A 25 -0.073 -3.578 1.633 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.129 -4.341 2.025 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.152 -2.842 0.493 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.314 -4.368 1.243 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.337 -2.869 -0.290 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.393 -3.632 0.102 1.00 0.00 C ATOM 0 H PHE A 25 2.914 -3.958 4.120 1.00 0.00 H new ATOM 0 HA PHE A 25 1.332 -5.715 2.728 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.944 -3.286 3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.857 -2.761 2.101 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.066 -4.926 2.931 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.687 -2.236 0.182 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.153 -4.973 1.554 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.400 -2.284 -1.196 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.294 -3.653 -0.493 1.00 0.00 H new ATOM 364 N GLN A 26 3.401 -4.177 0.667 1.00 0.00 N ATOM 365 CA GLN A 26 4.034 -4.276 -0.637 1.00 0.00 C ATOM 366 C GLN A 26 4.512 -5.708 -0.888 1.00 0.00 C ATOM 367 O GLN A 26 4.097 -6.343 -1.856 1.00 0.00 O ATOM 368 CB GLN A 26 5.191 -3.282 -0.761 1.00 0.00 C ATOM 369 CG GLN A 26 5.126 -2.528 -2.091 1.00 0.00 C ATOM 370 CD GLN A 26 6.528 -2.177 -2.592 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.520 -2.336 -1.900 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.554 -1.692 -3.830 1.00 0.00 N ATOM 0 H GLN A 26 3.656 -3.348 1.203 1.00 0.00 H new ATOM 0 HA GLN A 26 3.296 -4.022 -1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.156 -2.572 0.066 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.140 -3.812 -0.685 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.613 -3.138 -2.834 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.541 -1.616 -1.968 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.686 -1.585 -4.354 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.442 -1.427 -4.256 1.00 0.00 H new ATOM 381 N ASP A 27 5.378 -6.173 0.000 1.00 0.00 N ATOM 382 CA ASP A 27 5.916 -7.518 -0.113 1.00 0.00 C ATOM 383 C ASP A 27 4.763 -8.522 -0.162 1.00 0.00 C ATOM 384 O ASP A 27 4.687 -9.341 -1.076 1.00 0.00 O ATOM 385 CB ASP A 27 6.793 -7.863 1.092 1.00 0.00 C ATOM 386 CG ASP A 27 8.007 -8.739 0.779 1.00 0.00 C ATOM 387 OD1 ASP A 27 7.985 -9.377 -0.296 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.931 -8.751 1.621 1.00 0.00 O ATOM 0 H ASP A 27 5.721 -5.642 0.801 1.00 0.00 H new ATOM 0 HA ASP A 27 6.516 -7.566 -1.022 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.141 -6.935 1.546 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.179 -8.371 1.835 1.00 0.00 H new ATOM 393 N LEU A 28 3.893 -8.425 0.833 1.00 0.00 N ATOM 394 CA LEU A 28 2.747 -9.314 0.915 1.00 0.00 C ATOM 395 C LEU A 28 2.001 -9.302 -0.421 1.00 0.00 C ATOM 396 O LEU A 28 1.995 -10.299 -1.142 1.00 0.00 O ATOM 397 CB LEU A 28 1.869 -8.948 2.113 1.00 0.00 C ATOM 398 CG LEU A 28 2.469 -9.223 3.493 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.183 -8.069 4.456 1.00 0.00 C ATOM 400 CD2 LEU A 28 1.983 -10.564 4.046 1.00 0.00 C ATOM 0 H LEU A 28 3.959 -7.744 1.589 1.00 0.00 H new ATOM 0 HA LEU A 28 3.072 -10.340 1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.626 -7.887 2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.930 -9.496 2.031 1.00 0.00 H new ATOM 0 HG LEU A 28 3.552 -9.292 3.386 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.621 -8.290 5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.619 -7.150 4.063 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.106 -7.943 4.563 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.425 -10.734 5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.897 -10.549 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.281 -11.366 3.370 1.00 0.00 H new ATOM 412 N THR A 29 1.390 -8.163 -0.710 1.00 0.00 N ATOM 413 CA THR A 29 0.643 -8.008 -1.947 1.00 0.00 C ATOM 414 C THR A 29 1.530 -8.329 -3.151 1.00 0.00 C ATOM 415 O THR A 29 1.350 -9.356 -3.803 1.00 0.00 O ATOM 416 CB THR A 29 0.068 -6.590 -1.977 1.00 0.00 C ATOM 417 OG1 THR A 29 1.196 -5.753 -1.742 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.858 -6.309 -0.792 1.00 0.00 C ATOM 0 H THR A 29 1.397 -7.339 -0.109 1.00 0.00 H new ATOM 0 HA THR A 29 -0.187 -8.713 -1.998 1.00 0.00 H new ATOM 0 HB THR A 29 -0.478 -6.439 -2.908 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.257 -5.548 -0.786 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.239 -5.290 -0.861 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.693 -7.010 -0.808 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.303 -6.427 0.139 1.00 0.00 H new ATOM 426 N GLY A 30 2.470 -7.431 -3.409 1.00 0.00 N ATOM 427 CA GLY A 30 3.386 -7.606 -4.523 1.00 0.00 C ATOM 428 C GLY A 30 3.157 -6.538 -5.594 1.00 0.00 C ATOM 429 O GLY A 30 3.591 -6.695 -6.735 1.00 0.00 O ATOM 0 H GLY A 30 2.617 -6.580 -2.866 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.414 -7.552 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.251 -8.597 -4.957 1.00 0.00 H new ATOM 433 N ILE A 31 2.475 -5.477 -5.190 1.00 0.00 N ATOM 434 CA ILE A 31 2.183 -4.384 -6.101 1.00 0.00 C ATOM 435 C ILE A 31 3.465 -3.595 -6.373 1.00 0.00 C ATOM 436 O ILE A 31 4.152 -3.180 -5.441 1.00 0.00 O ATOM 437 CB ILE A 31 1.037 -3.526 -5.560 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.268 -4.323 -5.509 1.00 0.00 C ATOM 439 CG2 ILE A 31 0.889 -2.235 -6.368 1.00 0.00 C ATOM 440 CD1 ILE A 31 -1.134 -3.882 -4.328 1.00 0.00 C ATOM 0 H ILE A 31 2.116 -5.351 -4.244 1.00 0.00 H new ATOM 0 HA ILE A 31 1.836 -4.771 -7.059 1.00 0.00 H new ATOM 0 HB ILE A 31 1.279 -3.239 -4.537 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.819 -4.186 -6.440 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.046 -5.387 -5.424 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.068 -1.644 -5.962 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.813 -1.660 -6.308 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.680 -2.480 -7.410 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.055 -4.464 -4.315 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.590 -4.043 -3.397 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.375 -2.824 -4.429 1.00 0.00 H new ATOM 452 N GLU A 32 3.750 -3.413 -7.655 1.00 0.00 N ATOM 453 CA GLU A 32 4.938 -2.681 -8.061 1.00 0.00 C ATOM 454 C GLU A 32 4.813 -1.207 -7.672 1.00 0.00 C ATOM 455 O GLU A 32 5.563 -0.718 -6.829 1.00 0.00 O ATOM 456 CB GLU A 32 5.188 -2.833 -9.563 1.00 0.00 C ATOM 457 CG GLU A 32 5.814 -4.192 -9.880 1.00 0.00 C ATOM 458 CD GLU A 32 4.774 -5.152 -10.462 1.00 0.00 C ATOM 459 OE1 GLU A 32 3.931 -4.667 -11.247 1.00 0.00 O ATOM 460 OE2 GLU A 32 4.847 -6.349 -10.110 1.00 0.00 O ATOM 0 H GLU A 32 3.179 -3.760 -8.425 1.00 0.00 H new ATOM 0 HA GLU A 32 5.797 -3.102 -7.538 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.248 -2.727 -10.104 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.847 -2.036 -9.908 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.632 -4.063 -10.589 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.242 -4.620 -8.973 1.00 0.00 H new ATOM 467 N SER A 33 3.858 -0.540 -8.304 1.00 0.00 N ATOM 468 CA SER A 33 3.625 0.868 -8.034 1.00 0.00 C ATOM 469 C SER A 33 3.344 1.077 -6.545 1.00 0.00 C ATOM 470 O SER A 33 2.233 0.832 -6.079 1.00 0.00 O ATOM 471 CB SER A 33 2.463 1.405 -8.873 1.00 0.00 C ATOM 472 OG SER A 33 2.910 1.978 -10.099 1.00 0.00 O ATOM 0 H SER A 33 3.237 -0.949 -9.002 1.00 0.00 H new ATOM 0 HA SER A 33 4.523 1.421 -8.309 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.764 0.596 -9.085 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.918 2.155 -8.300 1.00 0.00 H new ATOM 0 HG SER A 33 2.139 2.308 -10.606 1.00 0.00 H new ATOM 478 N MET A 34 4.372 1.526 -5.839 1.00 0.00 N ATOM 479 CA MET A 34 4.250 1.770 -4.412 1.00 0.00 C ATOM 480 C MET A 34 3.015 2.621 -4.105 1.00 0.00 C ATOM 481 O MET A 34 2.349 2.411 -3.092 1.00 0.00 O ATOM 482 CB MET A 34 5.503 2.489 -3.908 1.00 0.00 C ATOM 483 CG MET A 34 6.160 1.709 -2.767 1.00 0.00 C ATOM 484 SD MET A 34 5.025 1.557 -1.398 1.00 0.00 S ATOM 485 CE MET A 34 5.930 0.412 -0.370 1.00 0.00 C ATOM 0 H MET A 34 5.293 1.727 -6.229 1.00 0.00 H new ATOM 0 HA MET A 34 4.142 0.811 -3.906 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.212 2.609 -4.727 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.240 3.490 -3.565 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.457 0.720 -3.115 1.00 0.00 H new ATOM 0 HG3 MET A 34 7.068 2.218 -2.443 1.00 0.00 H new ATOM 0 HE1 MET A 34 5.270 -0.398 -0.059 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.768 0.001 -0.933 1.00 0.00 H new ATOM 0 HE3 MET A 34 6.305 0.932 0.511 1.00 0.00 H new ATOM 495 N ASP A 35 2.747 3.562 -4.997 1.00 0.00 N ATOM 496 CA ASP A 35 1.605 4.445 -4.834 1.00 0.00 C ATOM 497 C ASP A 35 0.350 3.607 -4.585 1.00 0.00 C ATOM 498 O ASP A 35 -0.393 3.861 -3.639 1.00 0.00 O ATOM 499 CB ASP A 35 1.372 5.283 -6.093 1.00 0.00 C ATOM 500 CG ASP A 35 0.566 6.565 -5.877 1.00 0.00 C ATOM 501 OD1 ASP A 35 1.102 7.463 -5.193 1.00 0.00 O ATOM 502 OD2 ASP A 35 -0.568 6.618 -6.400 1.00 0.00 O ATOM 0 H ASP A 35 3.301 3.733 -5.836 1.00 0.00 H new ATOM 0 HA ASP A 35 1.808 5.108 -3.993 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.340 5.548 -6.519 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.857 4.668 -6.830 1.00 0.00 H new ATOM 507 N GLN A 36 0.152 2.624 -5.451 1.00 0.00 N ATOM 508 CA GLN A 36 -1.001 1.746 -5.337 1.00 0.00 C ATOM 509 C GLN A 36 -1.074 1.147 -3.931 1.00 0.00 C ATOM 510 O GLN A 36 -2.141 1.117 -3.320 1.00 0.00 O ATOM 511 CB GLN A 36 -0.961 0.647 -6.400 1.00 0.00 C ATOM 512 CG GLN A 36 -1.791 1.038 -7.625 1.00 0.00 C ATOM 513 CD GLN A 36 -1.448 0.154 -8.825 1.00 0.00 C ATOM 514 OE1 GLN A 36 -0.383 0.247 -9.413 1.00 0.00 O ATOM 515 NE2 GLN A 36 -2.407 -0.706 -9.155 1.00 0.00 N ATOM 0 H GLN A 36 0.771 2.416 -6.235 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.901 2.337 -5.507 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.071 0.463 -6.699 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.342 -0.284 -5.980 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.852 0.947 -7.394 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.607 2.083 -7.874 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.275 -0.732 -8.620 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.274 -1.340 -9.943 1.00 0.00 H new ATOM 524 N CYS A 37 0.074 0.683 -3.460 1.00 0.00 N ATOM 525 CA CYS A 37 0.153 0.086 -2.137 1.00 0.00 C ATOM 526 C CYS A 37 -0.436 1.073 -1.128 1.00 0.00 C ATOM 527 O CYS A 37 -1.542 0.871 -0.629 1.00 0.00 O ATOM 528 CB CYS A 37 1.588 -0.308 -1.780 1.00 0.00 C ATOM 529 SG CYS A 37 1.927 -2.015 -2.344 1.00 0.00 S ATOM 0 H CYS A 37 0.957 0.708 -3.970 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.424 -0.839 -2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.290 0.384 -2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.736 -0.236 -0.703 1.00 0.00 H new ATOM 0 HG CYS A 37 1.294 -2.857 -1.583 1.00 0.00 H new ATOM 535 N ARG A 38 0.330 2.121 -0.857 1.00 0.00 N ATOM 536 CA ARG A 38 -0.103 3.140 0.084 1.00 0.00 C ATOM 537 C ARG A 38 -1.594 3.429 -0.095 1.00 0.00 C ATOM 538 O ARG A 38 -2.302 3.687 0.878 1.00 0.00 O ATOM 539 CB ARG A 38 0.688 4.436 -0.107 1.00 0.00 C ATOM 540 CG ARG A 38 0.382 5.434 1.012 1.00 0.00 C ATOM 541 CD ARG A 38 0.069 6.819 0.440 1.00 0.00 C ATOM 542 NE ARG A 38 0.861 7.849 1.149 1.00 0.00 N ATOM 543 CZ ARG A 38 0.987 9.117 0.734 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.373 9.519 -0.388 1.00 0.00 N ATOM 545 NH2 ARG A 38 1.726 9.983 1.440 1.00 0.00 N ATOM 0 H ARG A 38 1.247 2.286 -1.273 1.00 0.00 H new ATOM 0 HA ARG A 38 0.078 2.762 1.090 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.756 4.216 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.441 4.879 -1.072 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.465 5.079 1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.234 5.500 1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.298 6.842 -0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.995 7.032 0.542 1.00 0.00 H new ATOM 0 HE ARG A 38 1.341 7.577 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.190 8.860 -0.926 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.469 10.484 -0.704 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.193 9.677 2.294 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.822 10.948 1.124 1.00 0.00 H new ATOM 559 N HIS A 39 -2.029 3.377 -1.346 1.00 0.00 N ATOM 560 CA HIS A 39 -3.423 3.630 -1.665 1.00 0.00 C ATOM 561 C HIS A 39 -4.316 2.705 -0.835 1.00 0.00 C ATOM 562 O HIS A 39 -5.006 3.156 0.078 1.00 0.00 O ATOM 563 CB HIS A 39 -3.669 3.498 -3.169 1.00 0.00 C ATOM 564 CG HIS A 39 -4.801 4.356 -3.684 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.075 4.505 -5.032 1.00 0.00 N ATOM 566 CD2 HIS A 39 -5.725 5.105 -3.018 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.118 5.312 -5.160 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.519 5.683 -3.910 1.00 0.00 N ATOM 0 H HIS A 39 -1.440 3.163 -2.151 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.679 4.657 -1.402 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.755 3.763 -3.701 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.883 2.455 -3.402 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.798 5.210 -1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.571 5.622 -6.090 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.301 6.303 -3.696 1.00 0.00 H new ATOM 576 N THR A 40 -4.273 1.427 -1.182 1.00 0.00 N ATOM 577 CA THR A 40 -5.069 0.434 -0.481 1.00 0.00 C ATOM 578 C THR A 40 -4.972 0.644 1.032 1.00 0.00 C ATOM 579 O THR A 40 -5.979 0.583 1.736 1.00 0.00 O ATOM 580 CB THR A 40 -4.603 -0.951 -0.933 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.309 -1.175 -2.150 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.094 -2.066 -0.006 1.00 0.00 C ATOM 0 H THR A 40 -3.699 1.056 -1.940 1.00 0.00 H new ATOM 0 HA THR A 40 -6.127 0.532 -0.724 1.00 0.00 H new ATOM 0 HB THR A 40 -3.514 -0.970 -0.978 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.065 -2.052 -2.513 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.735 -3.028 -0.372 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.713 -1.896 1.001 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.184 -2.069 0.014 1.00 0.00 H new ATOM 590 N LEU A 41 -3.752 0.887 1.486 1.00 0.00 N ATOM 591 CA LEU A 41 -3.510 1.107 2.902 1.00 0.00 C ATOM 592 C LEU A 41 -4.263 2.359 3.355 1.00 0.00 C ATOM 593 O LEU A 41 -5.234 2.268 4.104 1.00 0.00 O ATOM 594 CB LEU A 41 -2.008 1.154 3.188 1.00 0.00 C ATOM 595 CG LEU A 41 -1.302 -0.199 3.295 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.186 -0.069 2.967 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.533 -0.831 4.670 1.00 0.00 C ATOM 0 H LEU A 41 -2.920 0.937 0.898 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.896 0.273 3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.526 1.731 2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.853 1.697 4.120 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.737 -0.870 2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.664 -1.045 3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.303 0.306 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.653 0.625 3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.021 -1.792 4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.142 -0.171 5.444 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.601 -0.981 4.827 1.00 0.00 H new ATOM 609 N GLU A 42 -3.785 3.501 2.881 1.00 0.00 N ATOM 610 CA GLU A 42 -4.401 4.771 3.228 1.00 0.00 C ATOM 611 C GLU A 42 -5.924 4.629 3.270 1.00 0.00 C ATOM 612 O GLU A 42 -6.566 5.064 4.225 1.00 0.00 O ATOM 613 CB GLU A 42 -3.979 5.870 2.251 1.00 0.00 C ATOM 614 CG GLU A 42 -2.852 6.722 2.838 1.00 0.00 C ATOM 615 CD GLU A 42 -3.404 7.764 3.814 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.255 8.564 3.368 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.963 7.736 4.983 1.00 0.00 O ATOM 0 H GLU A 42 -2.979 3.573 2.260 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.056 5.061 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.650 5.422 1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.835 6.503 2.018 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.136 6.080 3.352 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.312 7.222 2.034 1.00 0.00 H new ATOM 624 N GLN A 43 -6.458 4.018 2.223 1.00 0.00 N ATOM 625 CA GLN A 43 -7.893 3.813 2.128 1.00 0.00 C ATOM 626 C GLN A 43 -8.423 3.167 3.409 1.00 0.00 C ATOM 627 O GLN A 43 -9.230 3.764 4.121 1.00 0.00 O ATOM 628 CB GLN A 43 -8.246 2.968 0.902 1.00 0.00 C ATOM 629 CG GLN A 43 -8.715 3.851 -0.256 1.00 0.00 C ATOM 630 CD GLN A 43 -9.528 3.042 -1.269 1.00 0.00 C ATOM 631 OE1 GLN A 43 -9.947 1.924 -1.016 1.00 0.00 O ATOM 632 NE2 GLN A 43 -9.726 3.666 -2.426 1.00 0.00 N ATOM 0 H GLN A 43 -5.923 3.658 1.433 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.372 4.785 2.009 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.376 2.388 0.593 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.029 2.255 1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.321 4.671 0.130 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.852 4.297 -0.750 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.347 4.602 -2.572 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.257 3.209 -3.168 1.00 0.00 H new ATOM 641 N HIS A 44 -7.949 1.957 3.665 1.00 0.00 N ATOM 642 CA HIS A 44 -8.365 1.225 4.849 1.00 0.00 C ATOM 643 C HIS A 44 -7.826 1.922 6.100 1.00 0.00 C ATOM 644 O HIS A 44 -8.201 1.574 7.218 1.00 0.00 O ATOM 645 CB HIS A 44 -7.939 -0.242 4.758 1.00 0.00 C ATOM 646 CG HIS A 44 -9.061 -1.187 4.400 1.00 0.00 C ATOM 647 ND1 HIS A 44 -9.992 -1.629 5.324 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.393 -1.767 3.211 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.840 -2.440 4.708 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.467 -2.524 3.398 1.00 0.00 N ATOM 0 H HIS A 44 -7.280 1.465 3.072 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.453 1.224 4.916 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.149 -0.334 4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.513 -0.546 5.714 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.870 -1.633 2.275 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.679 -2.946 5.163 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.936 -3.077 2.681 1.00 0.00 H new ATOM 658 N ASN A 45 -6.956 2.894 5.868 1.00 0.00 N ATOM 659 CA ASN A 45 -6.362 3.643 6.962 1.00 0.00 C ATOM 660 C ASN A 45 -5.135 2.892 7.482 1.00 0.00 C ATOM 661 O ASN A 45 -5.074 2.532 8.656 1.00 0.00 O ATOM 662 CB ASN A 45 -7.348 3.799 8.122 1.00 0.00 C ATOM 663 CG ASN A 45 -8.762 4.075 7.607 1.00 0.00 C ATOM 664 OD1 ASN A 45 -8.967 4.745 6.608 1.00 0.00 O ATOM 665 ND2 ASN A 45 -9.723 3.523 8.342 1.00 0.00 N ATOM 0 H ASN A 45 -6.648 3.180 4.939 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.088 4.629 6.586 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.348 2.893 8.728 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.027 4.615 8.769 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.701 3.649 8.081 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.482 2.974 9.167 1.00 0.00 H new ATOM 672 N TRP A 46 -4.187 2.678 6.582 1.00 0.00 N ATOM 673 CA TRP A 46 -2.964 1.977 6.935 1.00 0.00 C ATOM 674 C TRP A 46 -3.344 0.765 7.788 1.00 0.00 C ATOM 675 O TRP A 46 -2.910 0.647 8.933 1.00 0.00 O ATOM 676 CB TRP A 46 -1.976 2.914 7.632 1.00 0.00 C ATOM 677 CG TRP A 46 -1.431 4.025 6.733 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.989 5.212 6.458 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.190 4.005 5.998 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.201 5.955 5.603 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.072 5.197 5.314 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.801 3.011 5.913 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.021 5.508 4.497 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.888 3.337 5.092 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.021 4.533 4.397 1.00 0.00 C ATOM 0 H TRP A 46 -4.241 2.978 5.609 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.449 1.626 6.041 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.467 3.366 8.494 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.141 2.326 8.013 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.936 5.545 6.856 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.409 6.889 5.248 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.730 2.071 6.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.089 6.449 3.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.678 2.608 4.992 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.892 4.710 3.783 1.00 0.00 H new ATOM 696 N ASN A 47 -4.151 -0.105 7.198 1.00 0.00 N ATOM 697 CA ASN A 47 -4.594 -1.303 7.890 1.00 0.00 C ATOM 698 C ASN A 47 -4.282 -2.529 7.030 1.00 0.00 C ATOM 699 O ASN A 47 -5.178 -3.104 6.414 1.00 0.00 O ATOM 700 CB ASN A 47 -6.104 -1.270 8.137 1.00 0.00 C ATOM 701 CG ASN A 47 -6.414 -0.917 9.593 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.662 -0.231 10.266 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.561 -1.421 10.039 1.00 0.00 N ATOM 0 H ASN A 47 -4.509 -0.004 6.248 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.073 -1.352 8.846 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.568 -0.539 7.475 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.537 -2.240 7.894 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.858 -1.241 10.998 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.143 -1.987 9.422 1.00 0.00 H new ATOM 710 N ILE A 48 -3.008 -2.892 7.015 1.00 0.00 N ATOM 711 CA ILE A 48 -2.566 -4.039 6.240 1.00 0.00 C ATOM 712 C ILE A 48 -3.603 -5.158 6.357 1.00 0.00 C ATOM 713 O ILE A 48 -4.052 -5.701 5.348 1.00 0.00 O ATOM 714 CB ILE A 48 -1.157 -4.461 6.661 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.128 -3.395 6.278 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.801 -5.834 6.088 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.273 -3.791 6.748 1.00 0.00 C ATOM 0 H ILE A 48 -2.268 -2.412 7.527 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.493 -3.779 5.184 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.138 -4.551 7.747 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.127 -3.257 5.197 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.407 -2.439 6.721 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.206 -6.110 6.403 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.511 -6.576 6.453 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.843 -5.796 4.999 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.985 -3.016 6.463 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.275 -3.904 7.832 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.559 -4.735 6.284 1.00 0.00 H new ATOM 729 N GLU A 49 -3.954 -5.470 7.596 1.00 0.00 N ATOM 730 CA GLU A 49 -4.930 -6.514 7.858 1.00 0.00 C ATOM 731 C GLU A 49 -6.123 -6.375 6.910 1.00 0.00 C ATOM 732 O GLU A 49 -6.597 -7.364 6.354 1.00 0.00 O ATOM 733 CB GLU A 49 -5.383 -6.487 9.319 1.00 0.00 C ATOM 734 CG GLU A 49 -5.027 -7.795 10.028 1.00 0.00 C ATOM 735 CD GLU A 49 -5.033 -7.614 11.547 1.00 0.00 C ATOM 736 OE1 GLU A 49 -4.014 -7.104 12.061 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.056 -7.989 12.160 1.00 0.00 O ATOM 0 H GLU A 49 -3.580 -5.018 8.430 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.458 -7.480 7.677 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.912 -5.650 9.834 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.460 -6.325 9.367 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.740 -8.570 9.748 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.043 -8.133 9.702 1.00 0.00 H new ATOM 744 N ALA A 50 -6.574 -5.139 6.755 1.00 0.00 N ATOM 745 CA ALA A 50 -7.702 -4.858 5.884 1.00 0.00 C ATOM 746 C ALA A 50 -7.202 -4.678 4.450 1.00 0.00 C ATOM 747 O ALA A 50 -7.646 -5.378 3.541 1.00 0.00 O ATOM 748 CB ALA A 50 -8.450 -3.626 6.399 1.00 0.00 C ATOM 0 H ALA A 50 -6.178 -4.321 7.218 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.405 -5.691 5.886 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.297 -3.415 5.746 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.810 -3.815 7.410 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.776 -2.769 6.409 1.00 0.00 H new ATOM 754 N ALA A 51 -6.284 -3.736 4.291 1.00 0.00 N ATOM 755 CA ALA A 51 -5.718 -3.455 2.982 1.00 0.00 C ATOM 756 C ALA A 51 -5.445 -4.774 2.256 1.00 0.00 C ATOM 757 O ALA A 51 -5.760 -4.913 1.075 1.00 0.00 O ATOM 758 CB ALA A 51 -4.456 -2.606 3.143 1.00 0.00 C ATOM 0 H ALA A 51 -5.918 -3.157 5.047 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.420 -2.883 2.375 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.032 -2.395 2.161 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.709 -1.668 3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.727 -3.149 3.745 1.00 0.00 H new ATOM 764 N VAL A 52 -4.863 -5.708 2.992 1.00 0.00 N ATOM 765 CA VAL A 52 -4.543 -7.011 2.433 1.00 0.00 C ATOM 766 C VAL A 52 -5.823 -7.660 1.901 1.00 0.00 C ATOM 767 O VAL A 52 -5.881 -8.065 0.741 1.00 0.00 O ATOM 768 CB VAL A 52 -3.829 -7.869 3.479 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.915 -9.354 3.122 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.373 -7.429 3.647 1.00 0.00 C ATOM 0 H VAL A 52 -4.604 -5.589 3.971 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.856 -6.908 1.593 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.335 -7.724 4.433 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.399 -9.941 3.882 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.961 -9.657 3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.446 -9.523 2.153 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.888 -8.055 4.396 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.850 -7.530 2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.342 -6.388 3.969 1.00 0.00 H new ATOM 780 N GLN A 53 -6.816 -7.738 2.774 1.00 0.00 N ATOM 781 CA GLN A 53 -8.091 -8.331 2.406 1.00 0.00 C ATOM 782 C GLN A 53 -8.690 -7.598 1.204 1.00 0.00 C ATOM 783 O GLN A 53 -9.029 -8.221 0.199 1.00 0.00 O ATOM 784 CB GLN A 53 -9.060 -8.325 3.590 1.00 0.00 C ATOM 785 CG GLN A 53 -9.053 -9.675 4.310 1.00 0.00 C ATOM 786 CD GLN A 53 -7.731 -9.896 5.050 1.00 0.00 C ATOM 787 OE1 GLN A 53 -7.573 -9.549 6.209 1.00 0.00 O ATOM 788 NE2 GLN A 53 -6.794 -10.489 4.316 1.00 0.00 N ATOM 0 H GLN A 53 -6.764 -7.401 3.735 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.919 -9.370 2.125 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.782 -7.535 4.288 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.067 -8.101 3.239 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -9.881 -9.718 5.017 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.208 -10.477 3.588 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -6.993 -10.753 3.351 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.876 -10.679 4.718 1.00 0.00 H new