USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 293 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 18 ASN : amide:sc= -2.07 K(o=-11,f=-14!) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.236 K(o=-11,f=-9.7) USER MOD Set 1.3: A 52 ASN : amide:sc= -8.34! C(o=-11!,f=-6.5!) USER MOD Single : A 9 GLN : amide:sc= -1.68 K(o=-1.7,f=-11!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -149:sc= -0.116 (180deg=-0.612) USER MOD Single : A 23 ASN : amide:sc= -4.86! C(o=-4.9!,f=-2.7!) USER MOD Single : A 26 GLN : amide:sc= -8.82! C(o=-8.8!,f=-11!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 79:sc= 0.19 USER MOD Single : A 41 SER OG : rot 100:sc= -2.37! USER MOD Single : A 43 ASN : amide:sc= -0.347 X(o=-0.35,f=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.733 6.961 -2.935 1.00 0.00 N ATOM 150 CA GLN A 9 1.832 5.857 -3.208 1.00 0.00 C ATOM 151 C GLN A 9 2.546 4.707 -3.922 1.00 0.00 C ATOM 152 O GLN A 9 2.398 3.546 -3.545 1.00 0.00 O ATOM 153 CB GLN A 9 0.648 6.360 -4.038 1.00 0.00 C ATOM 154 CG GLN A 9 -0.097 5.270 -4.781 1.00 0.00 C ATOM 155 CD GLN A 9 0.232 5.239 -6.263 1.00 0.00 C ATOM 156 OE1 GLN A 9 1.370 4.983 -6.651 1.00 0.00 O ATOM 157 NE2 GLN A 9 -0.766 5.500 -7.097 1.00 0.00 N ATOM 0 HA GLN A 9 1.468 5.466 -2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.050 6.877 -3.379 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.009 7.094 -4.759 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.146 4.304 -4.339 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.169 5.418 -4.654 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.695 5.708 -6.731 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.604 5.493 -8.104 1.00 0.00 H new ATOM 166 N GLN A 10 3.313 5.031 -4.958 1.00 0.00 N ATOM 167 CA GLN A 10 4.034 4.014 -5.723 1.00 0.00 C ATOM 168 C GLN A 10 4.975 3.210 -4.830 1.00 0.00 C ATOM 169 O GLN A 10 4.980 1.976 -4.863 1.00 0.00 O ATOM 170 CB GLN A 10 4.824 4.667 -6.858 1.00 0.00 C ATOM 171 CG GLN A 10 4.031 4.812 -8.146 1.00 0.00 C ATOM 172 CD GLN A 10 4.918 5.029 -9.350 1.00 0.00 C ATOM 173 OE1 GLN A 10 6.094 5.371 -9.218 1.00 0.00 O ATOM 174 NE2 GLN A 10 4.357 4.843 -10.541 1.00 0.00 N ATOM 0 H GLN A 10 3.453 5.986 -5.288 1.00 0.00 H new ATOM 0 HA GLN A 10 3.298 3.329 -6.144 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.160 5.652 -6.535 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.717 4.074 -7.056 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.427 3.918 -8.300 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.341 5.650 -8.051 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.379 4.560 -10.606 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.904 4.984 -11.390 1.00 0.00 H new ATOM 183 N ASN A 11 5.774 3.914 -4.036 1.00 0.00 N ATOM 184 CA ASN A 11 6.724 3.265 -3.138 1.00 0.00 C ATOM 185 C ASN A 11 6.011 2.313 -2.182 1.00 0.00 C ATOM 186 O ASN A 11 6.551 1.268 -1.815 1.00 0.00 O ATOM 187 CB ASN A 11 7.507 4.320 -2.342 1.00 0.00 C ATOM 188 CG ASN A 11 8.989 4.303 -2.662 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.409 4.736 -3.734 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.789 3.799 -1.730 1.00 0.00 N ATOM 0 H ASN A 11 5.783 4.933 -3.995 1.00 0.00 H new ATOM 0 HA ASN A 11 7.420 2.684 -3.744 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.103 5.309 -2.559 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.366 4.145 -1.275 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.796 3.760 -1.889 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.397 3.451 -0.855 1.00 0.00 H new ATOM 197 N ALA A 12 4.799 2.678 -1.778 1.00 0.00 N ATOM 198 CA ALA A 12 4.024 1.853 -0.862 1.00 0.00 C ATOM 199 C ALA A 12 3.444 0.627 -1.565 1.00 0.00 C ATOM 200 O ALA A 12 3.176 -0.385 -0.926 1.00 0.00 O ATOM 201 CB ALA A 12 2.923 2.678 -0.204 1.00 0.00 C ATOM 0 H ALA A 12 4.334 3.538 -2.070 1.00 0.00 H new ATOM 0 HA ALA A 12 4.697 1.492 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.353 2.046 0.478 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.369 3.502 0.352 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.259 3.076 -0.971 1.00 0.00 H new ATOM 207 N PHE A 13 3.264 0.711 -2.884 1.00 0.00 N ATOM 208 CA PHE A 13 2.725 -0.413 -3.657 1.00 0.00 C ATOM 209 C PHE A 13 3.573 -1.661 -3.448 1.00 0.00 C ATOM 210 O PHE A 13 3.068 -2.701 -3.024 1.00 0.00 O ATOM 211 CB PHE A 13 2.676 -0.060 -5.145 1.00 0.00 C ATOM 212 CG PHE A 13 1.681 -0.875 -5.920 1.00 0.00 C ATOM 213 CD1 PHE A 13 1.809 -2.253 -6.003 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.618 -0.264 -6.566 1.00 0.00 C ATOM 215 CE1 PHE A 13 0.895 -3.005 -6.716 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.298 -1.012 -7.282 1.00 0.00 C ATOM 217 CZ PHE A 13 -0.161 -2.384 -7.355 1.00 0.00 C ATOM 0 H PHE A 13 3.481 1.539 -3.438 1.00 0.00 H new ATOM 0 HA PHE A 13 1.713 -0.615 -3.307 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.431 0.997 -5.252 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.666 -0.203 -5.577 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.632 -2.744 -5.505 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.504 0.808 -6.509 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.006 -4.078 -6.774 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.120 -0.524 -7.784 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.878 -2.971 -7.910 1.00 0.00 H new ATOM 227 N TYR A 14 4.865 -1.551 -3.734 1.00 0.00 N ATOM 228 CA TYR A 14 5.779 -2.675 -3.562 1.00 0.00 C ATOM 229 C TYR A 14 5.799 -3.121 -2.106 1.00 0.00 C ATOM 230 O TYR A 14 5.935 -4.307 -1.819 1.00 0.00 O ATOM 231 CB TYR A 14 7.190 -2.299 -4.020 1.00 0.00 C ATOM 232 CG TYR A 14 7.903 -3.410 -4.756 1.00 0.00 C ATOM 233 CD1 TYR A 14 7.464 -3.836 -6.004 1.00 0.00 C ATOM 234 CD2 TYR A 14 9.016 -4.032 -4.204 1.00 0.00 C ATOM 235 CE1 TYR A 14 8.112 -4.849 -6.678 1.00 0.00 C ATOM 236 CE2 TYR A 14 9.671 -5.047 -4.875 1.00 0.00 C ATOM 237 CZ TYR A 14 9.213 -5.450 -6.109 1.00 0.00 C ATOM 238 OH TYR A 14 9.863 -6.461 -6.778 1.00 0.00 O ATOM 0 H TYR A 14 5.302 -0.699 -4.085 1.00 0.00 H new ATOM 0 HA TYR A 14 5.426 -3.502 -4.178 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.132 -1.424 -4.668 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.781 -2.013 -3.150 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.601 -3.366 -6.453 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.375 -3.717 -3.235 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.758 -5.170 -7.647 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.536 -5.521 -4.435 1.00 0.00 H new ATOM 0 HH TYR A 14 10.619 -6.776 -6.240 1.00 0.00 H new ATOM 248 N GLU A 15 5.640 -2.169 -1.189 1.00 0.00 N ATOM 249 CA GLU A 15 5.617 -2.487 0.232 1.00 0.00 C ATOM 250 C GLU A 15 4.325 -3.217 0.564 1.00 0.00 C ATOM 251 O GLU A 15 4.349 -4.262 1.209 1.00 0.00 O ATOM 252 CB GLU A 15 5.757 -1.221 1.076 1.00 0.00 C ATOM 253 CG GLU A 15 7.193 -0.913 1.464 1.00 0.00 C ATOM 254 CD GLU A 15 7.624 -1.638 2.725 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.064 -2.718 3.008 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.519 -1.126 3.428 1.00 0.00 O ATOM 0 H GLU A 15 5.526 -1.179 -1.405 1.00 0.00 H new ATOM 0 HA GLU A 15 6.463 -3.133 0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.349 -0.376 0.522 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.158 -1.328 1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.855 -1.192 0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.303 0.161 1.611 1.00 0.00 H new ATOM 263 N VAL A 16 3.201 -2.694 0.069 1.00 0.00 N ATOM 264 CA VAL A 16 1.907 -3.345 0.268 1.00 0.00 C ATOM 265 C VAL A 16 2.081 -4.820 0.002 1.00 0.00 C ATOM 266 O VAL A 16 1.670 -5.680 0.779 1.00 0.00 O ATOM 267 CB VAL A 16 0.860 -2.807 -0.714 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.443 -3.575 -0.586 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.636 -1.318 -0.501 1.00 0.00 C ATOM 0 H VAL A 16 3.162 -1.828 -0.468 1.00 0.00 H new ATOM 0 HA VAL A 16 1.568 -3.151 1.286 1.00 0.00 H new ATOM 0 HB VAL A 16 1.238 -2.950 -1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.171 -3.176 -1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.267 -4.629 -0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.828 -3.472 0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.111 -0.958 -1.209 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.285 -1.145 0.516 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.573 -0.783 -0.658 1.00 0.00 H new ATOM 279 N LEU A 17 2.735 -5.072 -1.117 1.00 0.00 N ATOM 280 CA LEU A 17 3.048 -6.405 -1.568 1.00 0.00 C ATOM 281 C LEU A 17 4.168 -6.990 -0.703 1.00 0.00 C ATOM 282 O LEU A 17 4.166 -8.170 -0.356 1.00 0.00 O ATOM 283 CB LEU A 17 3.477 -6.324 -3.022 1.00 0.00 C ATOM 284 CG LEU A 17 2.428 -5.744 -3.966 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.920 -5.829 -5.396 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.101 -6.470 -3.818 1.00 0.00 C ATOM 0 H LEU A 17 3.067 -4.340 -1.745 1.00 0.00 H new ATOM 0 HA LEU A 17 2.178 -7.056 -1.481 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.380 -5.716 -3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.741 -7.324 -3.365 1.00 0.00 H new ATOM 0 HG LEU A 17 2.269 -4.698 -3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.167 -5.413 -6.065 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.846 -5.263 -5.496 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.102 -6.872 -5.657 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.371 -6.037 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.236 -7.526 -4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.743 -6.368 -2.793 1.00 0.00 H new ATOM 298 N ASN A 18 5.114 -6.116 -0.356 1.00 0.00 N ATOM 299 CA ASN A 18 6.266 -6.451 0.479 1.00 0.00 C ATOM 300 C ASN A 18 6.895 -7.793 0.107 1.00 0.00 C ATOM 301 O ASN A 18 7.786 -7.861 -0.739 1.00 0.00 O ATOM 302 CB ASN A 18 5.867 -6.436 1.963 1.00 0.00 C ATOM 303 CG ASN A 18 6.956 -6.982 2.872 1.00 0.00 C ATOM 304 OD1 ASN A 18 6.952 -8.160 3.226 1.00 0.00 O ATOM 305 ND2 ASN A 18 7.894 -6.122 3.251 1.00 0.00 N ATOM 0 H ASN A 18 5.100 -5.140 -0.653 1.00 0.00 H new ATOM 0 HA ASN A 18 7.024 -5.689 0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.630 -5.414 2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.960 -7.025 2.096 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.652 -6.430 3.861 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.857 -5.154 2.932 1.00 0.00 H new ATOM 312 N MET A 19 6.451 -8.846 0.775 1.00 0.00 N ATOM 313 CA MET A 19 6.993 -10.184 0.555 1.00 0.00 C ATOM 314 C MET A 19 5.938 -11.145 0.010 1.00 0.00 C ATOM 315 O MET A 19 4.745 -10.852 0.043 1.00 0.00 O ATOM 316 CB MET A 19 7.553 -10.722 1.872 1.00 0.00 C ATOM 317 CG MET A 19 8.967 -10.248 2.178 1.00 0.00 C ATOM 318 SD MET A 19 10.154 -10.726 0.908 1.00 0.00 S ATOM 319 CE MET A 19 10.722 -9.119 0.355 1.00 0.00 C ATOM 0 H MET A 19 5.713 -8.803 1.478 1.00 0.00 H new ATOM 0 HA MET A 19 7.785 -10.110 -0.191 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.894 -10.420 2.686 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.544 -11.812 1.842 1.00 0.00 H new ATOM 0 HG2 MET A 19 8.968 -9.163 2.279 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.283 -10.658 3.137 1.00 0.00 H new ATOM 0 HE1 MET A 19 10.990 -9.171 -0.700 1.00 0.00 H new ATOM 0 HE2 MET A 19 9.928 -8.385 0.492 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.595 -8.822 0.936 1.00 0.00 H new ATOM 329 N PRO A 20 6.370 -12.322 -0.487 1.00 0.00 N ATOM 330 CA PRO A 20 5.454 -13.332 -1.023 1.00 0.00 C ATOM 331 C PRO A 20 4.480 -13.841 0.036 1.00 0.00 C ATOM 332 O PRO A 20 3.389 -14.309 -0.288 1.00 0.00 O ATOM 333 CB PRO A 20 6.377 -14.457 -1.484 1.00 0.00 C ATOM 334 CG PRO A 20 7.654 -14.246 -0.748 1.00 0.00 C ATOM 335 CD PRO A 20 7.775 -12.762 -0.557 1.00 0.00 C ATOM 0 HA PRO A 20 4.830 -12.930 -1.822 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.950 -15.434 -1.258 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.534 -14.420 -2.562 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.643 -14.764 0.211 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.500 -14.638 -1.312 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.321 -12.515 0.353 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.305 -12.290 -1.384 1.00 0.00 H new ATOM 343 N ASN A 21 4.876 -13.739 1.308 1.00 0.00 N ATOM 344 CA ASN A 21 4.029 -14.180 2.415 1.00 0.00 C ATOM 345 C ASN A 21 2.609 -13.657 2.234 1.00 0.00 C ATOM 346 O ASN A 21 1.635 -14.314 2.602 1.00 0.00 O ATOM 347 CB ASN A 21 4.597 -13.694 3.749 1.00 0.00 C ATOM 348 CG ASN A 21 6.068 -14.028 3.906 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.922 -13.141 3.906 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.371 -15.314 4.040 1.00 0.00 N ATOM 0 H ASN A 21 5.777 -13.355 1.594 1.00 0.00 H new ATOM 0 HA ASN A 21 4.007 -15.270 2.419 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.462 -12.615 3.827 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.035 -14.146 4.566 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.344 -15.600 4.149 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.631 -16.016 4.034 1.00 0.00 H new ATOM 357 N LEU A 22 2.508 -12.471 1.644 1.00 0.00 N ATOM 358 CA LEU A 22 1.223 -11.845 1.380 1.00 0.00 C ATOM 359 C LEU A 22 1.115 -11.496 -0.094 1.00 0.00 C ATOM 360 O LEU A 22 2.127 -11.439 -0.792 1.00 0.00 O ATOM 361 CB LEU A 22 1.048 -10.599 2.254 1.00 0.00 C ATOM 362 CG LEU A 22 0.464 -9.356 1.575 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.084 -8.412 2.627 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.509 -8.654 0.724 1.00 0.00 C ATOM 0 H LEU A 22 3.311 -11.921 1.338 1.00 0.00 H new ATOM 0 HA LEU A 22 0.425 -12.544 1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.405 -10.861 3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.021 -10.335 2.668 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.345 -9.669 0.915 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.499 -7.528 2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.866 -8.915 3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.719 -8.113 3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.066 -7.776 0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.344 -8.347 1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.868 -9.335 -0.047 1.00 0.00 H new ATOM 376 N ASN A 23 -0.112 -11.255 -0.548 1.00 0.00 N ATOM 377 CA ASN A 23 -0.384 -10.894 -1.949 1.00 0.00 C ATOM 378 C ASN A 23 -1.748 -11.430 -2.383 1.00 0.00 C ATOM 379 O ASN A 23 -1.888 -12.028 -3.449 1.00 0.00 O ATOM 380 CB ASN A 23 0.708 -11.420 -2.899 1.00 0.00 C ATOM 381 CG ASN A 23 0.431 -11.100 -4.358 1.00 0.00 C ATOM 382 OD1 ASN A 23 -0.090 -11.932 -5.101 1.00 0.00 O ATOM 383 ND2 ASN A 23 0.788 -9.891 -4.774 1.00 0.00 N ATOM 0 H ASN A 23 -0.947 -11.302 0.036 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.386 -9.806 -2.008 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.668 -10.989 -2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.796 -12.500 -2.780 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.633 -9.619 -5.745 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.217 -9.234 -4.123 1.00 0.00 H new ATOM 390 N GLU A 24 -2.753 -11.205 -1.549 1.00 0.00 N ATOM 391 CA GLU A 24 -4.106 -11.657 -1.850 1.00 0.00 C ATOM 392 C GLU A 24 -5.152 -10.559 -1.598 1.00 0.00 C ATOM 393 O GLU A 24 -5.494 -9.805 -2.509 1.00 0.00 O ATOM 394 CB GLU A 24 -4.441 -12.925 -1.050 1.00 0.00 C ATOM 395 CG GLU A 24 -3.319 -13.403 -0.141 1.00 0.00 C ATOM 396 CD GLU A 24 -3.525 -14.826 0.339 1.00 0.00 C ATOM 397 OE1 GLU A 24 -3.613 -15.734 -0.514 1.00 0.00 O ATOM 398 OE2 GLU A 24 -3.598 -15.033 1.570 1.00 0.00 O ATOM 0 H GLU A 24 -2.659 -10.713 -0.660 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.141 -11.894 -2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.328 -12.736 -0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.695 -13.724 -1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.371 -13.337 -0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.247 -12.739 0.721 1.00 0.00 H new ATOM 405 N ASP A 25 -5.672 -10.486 -0.375 1.00 0.00 N ATOM 406 CA ASP A 25 -6.691 -9.499 -0.024 1.00 0.00 C ATOM 407 C ASP A 25 -6.087 -8.204 0.515 1.00 0.00 C ATOM 408 O ASP A 25 -6.492 -7.106 0.133 1.00 0.00 O ATOM 409 CB ASP A 25 -7.642 -10.093 1.015 1.00 0.00 C ATOM 410 CG ASP A 25 -8.901 -10.649 0.390 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.349 -10.096 -0.635 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.440 -11.641 0.925 1.00 0.00 O ATOM 0 H ASP A 25 -5.403 -11.101 0.393 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.233 -9.250 -0.936 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.130 -10.885 1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.908 -9.325 1.741 1.00 0.00 H new ATOM 417 N GLN A 26 -5.147 -8.355 1.435 1.00 0.00 N ATOM 418 CA GLN A 26 -4.488 -7.227 2.091 1.00 0.00 C ATOM 419 C GLN A 26 -4.183 -6.079 1.151 1.00 0.00 C ATOM 420 O GLN A 26 -4.374 -4.911 1.491 1.00 0.00 O ATOM 421 CB GLN A 26 -3.182 -7.689 2.724 1.00 0.00 C ATOM 422 CG GLN A 26 -3.347 -8.277 4.114 1.00 0.00 C ATOM 423 CD GLN A 26 -4.092 -7.354 5.057 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.275 -6.172 4.771 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.525 -7.892 6.192 1.00 0.00 N ATOM 0 H GLN A 26 -4.815 -9.266 1.752 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.188 -6.862 2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.720 -8.435 2.077 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.496 -6.844 2.777 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.882 -9.224 4.042 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.364 -8.497 4.530 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.351 -8.878 6.388 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.032 -7.319 6.867 1.00 0.00 H new ATOM 434 N ARG A 27 -3.681 -6.417 -0.011 1.00 0.00 N ATOM 435 CA ARG A 27 -3.311 -5.412 -0.994 1.00 0.00 C ATOM 436 C ARG A 27 -4.520 -4.952 -1.782 1.00 0.00 C ATOM 437 O ARG A 27 -4.534 -3.849 -2.319 1.00 0.00 O ATOM 438 CB ARG A 27 -2.228 -5.944 -1.922 1.00 0.00 C ATOM 439 CG ARG A 27 -1.121 -6.683 -1.181 1.00 0.00 C ATOM 440 CD ARG A 27 -1.553 -8.085 -0.779 1.00 0.00 C ATOM 441 NE ARG A 27 -2.522 -8.652 -1.726 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.329 -8.739 -3.048 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.156 -8.428 -3.577 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.302 -9.170 -3.838 1.00 0.00 N ATOM 0 H ARG A 27 -3.517 -7.380 -0.306 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.911 -4.548 -0.463 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.680 -6.615 -2.652 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.794 -5.114 -2.479 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.236 -6.742 -1.814 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.839 -6.120 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.678 -8.733 -0.723 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.993 -8.058 0.218 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.403 -9.004 -1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.391 -8.120 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.017 -8.497 -4.585 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.202 -9.437 -3.439 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.151 -9.235 -4.845 1.00 0.00 H new ATOM 458 N ASN A 28 -5.551 -5.780 -1.837 1.00 0.00 N ATOM 459 CA ASN A 28 -6.759 -5.401 -2.549 1.00 0.00 C ATOM 460 C ASN A 28 -7.291 -4.086 -1.985 1.00 0.00 C ATOM 461 O ASN A 28 -7.692 -3.187 -2.728 1.00 0.00 O ATOM 462 CB ASN A 28 -7.816 -6.499 -2.430 1.00 0.00 C ATOM 463 CG ASN A 28 -8.596 -6.693 -3.714 1.00 0.00 C ATOM 464 OD1 ASN A 28 -9.472 -5.899 -4.047 1.00 0.00 O ATOM 465 ND2 ASN A 28 -8.275 -7.756 -4.444 1.00 0.00 N ATOM 0 H ASN A 28 -5.576 -6.704 -1.405 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.524 -5.268 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.332 -7.437 -2.157 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.506 -6.250 -1.624 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.763 -7.939 -5.320 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.540 -8.389 -4.128 1.00 0.00 H new ATOM 472 N ALA A 29 -7.257 -3.973 -0.660 1.00 0.00 N ATOM 473 CA ALA A 29 -7.712 -2.768 0.018 1.00 0.00 C ATOM 474 C ALA A 29 -6.562 -1.779 0.171 1.00 0.00 C ATOM 475 O ALA A 29 -6.764 -0.566 0.150 1.00 0.00 O ATOM 476 CB ALA A 29 -8.301 -3.112 1.377 1.00 0.00 C ATOM 0 H ALA A 29 -6.918 -4.705 -0.035 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.491 -2.304 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.636 -2.199 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.148 -3.786 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.542 -3.598 1.990 1.00 0.00 H new ATOM 482 N PHE A 30 -5.351 -2.311 0.313 1.00 0.00 N ATOM 483 CA PHE A 30 -4.165 -1.480 0.458 1.00 0.00 C ATOM 484 C PHE A 30 -3.811 -0.823 -0.868 1.00 0.00 C ATOM 485 O PHE A 30 -3.671 0.395 -0.940 1.00 0.00 O ATOM 486 CB PHE A 30 -2.993 -2.309 0.992 1.00 0.00 C ATOM 487 CG PHE A 30 -2.972 -2.398 2.482 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.126 -2.655 3.205 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.791 -2.201 3.159 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.090 -2.715 4.583 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.750 -2.253 4.525 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.897 -2.512 5.246 1.00 0.00 C ATOM 0 H PHE A 30 -5.168 -3.314 0.330 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.377 -0.691 1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.046 -3.314 0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.057 -1.870 0.647 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.060 -2.809 2.686 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.885 -2.003 2.605 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.992 -2.920 5.140 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.815 -2.091 5.041 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.862 -2.556 6.325 1.00 0.00 H new ATOM 502 N ILE A 31 -3.704 -1.620 -1.929 1.00 0.00 N ATOM 503 CA ILE A 31 -3.403 -1.081 -3.242 1.00 0.00 C ATOM 504 C ILE A 31 -4.375 0.051 -3.559 1.00 0.00 C ATOM 505 O ILE A 31 -3.993 1.080 -4.116 1.00 0.00 O ATOM 506 CB ILE A 31 -3.500 -2.168 -4.333 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.531 -3.320 -4.036 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.206 -1.563 -5.691 1.00 0.00 C ATOM 509 CD1 ILE A 31 -2.975 -4.644 -4.614 1.00 0.00 C ATOM 0 H ILE A 31 -3.821 -2.633 -1.901 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.380 -0.705 -3.231 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.513 -2.570 -4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.548 -3.070 -4.435 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.420 -3.422 -2.956 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.276 -2.336 -6.457 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.929 -0.776 -5.903 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.201 -1.142 -5.692 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.243 -5.413 -4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.944 -4.917 -4.196 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.058 -4.558 -5.697 1.00 0.00 H new ATOM 521 N GLN A 32 -5.635 -0.141 -3.168 1.00 0.00 N ATOM 522 CA GLN A 32 -6.658 0.875 -3.381 1.00 0.00 C ATOM 523 C GLN A 32 -6.397 2.069 -2.468 1.00 0.00 C ATOM 524 O GLN A 32 -6.599 3.219 -2.855 1.00 0.00 O ATOM 525 CB GLN A 32 -8.049 0.300 -3.108 1.00 0.00 C ATOM 526 CG GLN A 32 -9.176 1.289 -3.361 1.00 0.00 C ATOM 527 CD GLN A 32 -10.517 0.613 -3.518 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.924 0.269 -4.626 1.00 0.00 O ATOM 529 NE2 GLN A 32 -11.217 0.419 -2.405 1.00 0.00 N ATOM 0 H GLN A 32 -5.968 -0.987 -2.705 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.617 1.202 -4.420 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.200 -0.578 -3.736 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.097 -0.036 -2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.225 1.998 -2.534 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.955 1.863 -4.261 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.840 0.721 -1.506 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.131 -0.032 -2.449 1.00 0.00 H new ATOM 538 N SER A 33 -5.925 1.781 -1.255 1.00 0.00 N ATOM 539 CA SER A 33 -5.612 2.823 -0.283 1.00 0.00 C ATOM 540 C SER A 33 -4.514 3.732 -0.817 1.00 0.00 C ATOM 541 O SER A 33 -4.465 4.922 -0.504 1.00 0.00 O ATOM 542 CB SER A 33 -5.177 2.200 1.042 1.00 0.00 C ATOM 543 OG SER A 33 -6.296 1.909 1.861 1.00 0.00 O ATOM 0 H SER A 33 -5.751 0.832 -0.924 1.00 0.00 H new ATOM 0 HA SER A 33 -6.509 3.418 -0.113 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.615 1.286 0.850 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.507 2.882 1.565 1.00 0.00 H new ATOM 0 HG SER A 33 -6.715 1.076 1.559 1.00 0.00 H new ATOM 656 N SER A 41 -0.454 6.551 2.078 1.00 0.00 N ATOM 657 CA SER A 41 0.261 5.482 1.399 1.00 0.00 C ATOM 658 C SER A 41 1.313 4.882 2.318 1.00 0.00 C ATOM 659 O SER A 41 1.720 3.733 2.154 1.00 0.00 O ATOM 660 CB SER A 41 0.882 5.974 0.096 1.00 0.00 C ATOM 661 OG SER A 41 -0.031 5.820 -0.977 1.00 0.00 O ATOM 0 HA SER A 41 -0.455 4.701 1.143 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.164 7.022 0.194 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.795 5.416 -0.112 1.00 0.00 H new ATOM 0 HG SER A 41 -0.462 6.680 -1.166 1.00 0.00 H new ATOM 667 N ALA A 42 1.722 5.650 3.312 1.00 0.00 N ATOM 668 CA ALA A 42 2.678 5.164 4.280 1.00 0.00 C ATOM 669 C ALA A 42 1.956 4.247 5.267 1.00 0.00 C ATOM 670 O ALA A 42 2.565 3.387 5.902 1.00 0.00 O ATOM 671 CB ALA A 42 3.356 6.318 5.002 1.00 0.00 C ATOM 0 H ALA A 42 1.407 6.608 3.466 1.00 0.00 H new ATOM 0 HA ALA A 42 3.459 4.602 3.769 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.071 5.925 5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.879 6.943 4.278 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.605 6.914 5.521 1.00 0.00 H new ATOM 677 N ASN A 43 0.632 4.436 5.369 1.00 0.00 N ATOM 678 CA ASN A 43 -0.203 3.632 6.250 1.00 0.00 C ATOM 679 C ASN A 43 -0.306 2.232 5.690 1.00 0.00 C ATOM 680 O ASN A 43 -0.085 1.240 6.385 1.00 0.00 O ATOM 681 CB ASN A 43 -1.598 4.242 6.322 1.00 0.00 C ATOM 682 CG ASN A 43 -1.681 5.400 7.295 1.00 0.00 C ATOM 683 OD1 ASN A 43 -2.430 5.355 8.271 1.00 0.00 O ATOM 684 ND2 ASN A 43 -0.908 6.448 7.035 1.00 0.00 N ATOM 0 H ASN A 43 0.121 5.146 4.845 1.00 0.00 H new ATOM 0 HA ASN A 43 0.237 3.604 7.247 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.892 4.585 5.330 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.311 3.473 6.618 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.920 7.257 7.656 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.302 6.444 6.215 1.00 0.00 H new ATOM 691 N VAL A 44 -0.602 2.175 4.401 1.00 0.00 N ATOM 692 CA VAL A 44 -0.692 0.918 3.685 1.00 0.00 C ATOM 693 C VAL A 44 0.634 0.186 3.821 1.00 0.00 C ATOM 694 O VAL A 44 0.683 -1.010 4.083 1.00 0.00 O ATOM 695 CB VAL A 44 -1.001 1.130 2.194 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.489 1.011 1.938 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.502 2.470 1.686 1.00 0.00 C ATOM 0 H VAL A 44 -0.786 2.997 3.826 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.507 0.336 4.115 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.471 0.349 1.648 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.689 1.164 0.877 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.831 0.019 2.232 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.020 1.765 2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.745 2.571 0.628 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.981 3.273 2.247 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.578 2.530 1.818 1.00 0.00 H new ATOM 707 N LEU A 45 1.702 0.952 3.662 1.00 0.00 N ATOM 708 CA LEU A 45 3.063 0.454 3.781 1.00 0.00 C ATOM 709 C LEU A 45 3.326 -0.029 5.201 1.00 0.00 C ATOM 710 O LEU A 45 3.764 -1.159 5.417 1.00 0.00 O ATOM 711 CB LEU A 45 4.043 1.574 3.437 1.00 0.00 C ATOM 712 CG LEU A 45 5.367 1.124 2.827 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.909 2.208 1.910 1.00 0.00 C ATOM 714 CD2 LEU A 45 6.372 0.789 3.918 1.00 0.00 C ATOM 0 H LEU A 45 1.647 1.947 3.444 1.00 0.00 H new ATOM 0 HA LEU A 45 3.197 -0.381 3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.556 2.258 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.255 2.139 4.345 1.00 0.00 H new ATOM 0 HG LEU A 45 5.196 0.222 2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.854 1.880 1.478 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.193 2.401 1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.069 3.122 2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.310 0.470 3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.549 1.671 4.533 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.979 -0.015 4.540 1.00 0.00 H new ATOM 725 N ALA A 46 3.052 0.841 6.170 1.00 0.00 N ATOM 726 CA ALA A 46 3.251 0.510 7.576 1.00 0.00 C ATOM 727 C ALA A 46 2.635 -0.842 7.896 1.00 0.00 C ATOM 728 O ALA A 46 3.292 -1.728 8.447 1.00 0.00 O ATOM 729 CB ALA A 46 2.651 1.593 8.461 1.00 0.00 C ATOM 0 H ALA A 46 2.691 1.781 6.006 1.00 0.00 H new ATOM 0 HA ALA A 46 4.322 0.454 7.773 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.806 1.334 9.508 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.134 2.546 8.247 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.582 1.675 8.262 1.00 0.00 H new ATOM 735 N GLU A 47 1.374 -1.009 7.524 1.00 0.00 N ATOM 736 CA GLU A 47 0.695 -2.261 7.758 1.00 0.00 C ATOM 737 C GLU A 47 1.178 -3.291 6.749 1.00 0.00 C ATOM 738 O GLU A 47 1.276 -4.474 7.062 1.00 0.00 O ATOM 739 CB GLU A 47 -0.818 -2.078 7.670 1.00 0.00 C ATOM 740 CG GLU A 47 -1.396 -1.239 8.798 1.00 0.00 C ATOM 741 CD GLU A 47 -2.009 -2.081 9.898 1.00 0.00 C ATOM 742 OE1 GLU A 47 -1.247 -2.597 10.744 1.00 0.00 O ATOM 743 OE2 GLU A 47 -3.249 -2.224 9.916 1.00 0.00 O ATOM 0 H GLU A 47 0.810 -0.295 7.063 1.00 0.00 H new ATOM 0 HA GLU A 47 0.926 -2.614 8.763 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.064 -1.610 6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.295 -3.058 7.676 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.609 -0.614 9.220 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.154 -0.568 8.394 1.00 0.00 H new ATOM 750 N ALA A 48 1.512 -2.833 5.536 1.00 0.00 N ATOM 751 CA ALA A 48 2.012 -3.733 4.495 1.00 0.00 C ATOM 752 C ALA A 48 3.073 -4.669 5.056 1.00 0.00 C ATOM 753 O ALA A 48 3.247 -5.791 4.583 1.00 0.00 O ATOM 754 CB ALA A 48 2.569 -2.937 3.334 1.00 0.00 C ATOM 0 H ALA A 48 1.445 -1.855 5.255 1.00 0.00 H new ATOM 0 HA ALA A 48 1.180 -4.338 4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.937 -3.620 2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.784 -2.309 2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.388 -2.308 3.683 1.00 0.00 H new ATOM 760 N GLN A 49 3.771 -4.188 6.073 1.00 0.00 N ATOM 761 CA GLN A 49 4.815 -4.956 6.723 1.00 0.00 C ATOM 762 C GLN A 49 4.233 -5.882 7.786 1.00 0.00 C ATOM 763 O GLN A 49 4.748 -6.976 8.018 1.00 0.00 O ATOM 764 CB GLN A 49 5.804 -3.992 7.363 1.00 0.00 C ATOM 765 CG GLN A 49 6.986 -3.650 6.473 1.00 0.00 C ATOM 766 CD GLN A 49 8.093 -2.934 7.224 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.297 -1.733 7.052 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.814 -3.672 8.060 1.00 0.00 N ATOM 0 H GLN A 49 3.629 -3.258 6.468 1.00 0.00 H new ATOM 0 HA GLN A 49 5.317 -5.574 5.979 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.282 -3.073 7.628 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.174 -4.428 8.291 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.383 -4.566 6.034 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.646 -3.023 5.649 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.609 -4.665 8.171 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.573 -3.246 8.592 1.00 0.00 H new ATOM 777 N LYS A 50 3.161 -5.434 8.435 1.00 0.00 N ATOM 778 CA LYS A 50 2.518 -6.226 9.481 1.00 0.00 C ATOM 779 C LYS A 50 1.625 -7.305 8.884 1.00 0.00 C ATOM 780 O LYS A 50 1.613 -8.438 9.352 1.00 0.00 O ATOM 781 CB LYS A 50 1.692 -5.321 10.405 1.00 0.00 C ATOM 782 CG LYS A 50 0.601 -6.051 11.188 1.00 0.00 C ATOM 783 CD LYS A 50 0.864 -6.011 12.685 1.00 0.00 C ATOM 784 CE LYS A 50 -0.116 -6.889 13.450 1.00 0.00 C ATOM 785 NZ LYS A 50 0.577 -7.970 14.202 1.00 0.00 N ATOM 0 H LYS A 50 2.721 -4.531 8.257 1.00 0.00 H new ATOM 0 HA LYS A 50 3.303 -6.711 10.061 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.364 -4.832 11.110 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.230 -4.535 9.807 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.366 -5.596 10.976 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.545 -7.088 10.855 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.883 -6.343 12.885 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.787 -4.984 13.041 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.689 -6.274 14.144 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.828 -7.331 12.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.125 -8.545 14.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.103 -8.573 13.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.238 -7.549 14.885 1.00 0.00 H new ATOM 799 N LEU A 51 0.864 -6.937 7.866 1.00 0.00 N ATOM 800 CA LEU A 51 -0.049 -7.875 7.226 1.00 0.00 C ATOM 801 C LEU A 51 0.723 -9.037 6.626 1.00 0.00 C ATOM 802 O LEU A 51 0.389 -10.201 6.833 1.00 0.00 O ATOM 803 CB LEU A 51 -0.893 -7.214 6.124 1.00 0.00 C ATOM 804 CG LEU A 51 -1.115 -5.704 6.245 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.903 -5.022 4.904 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.498 -5.406 6.787 1.00 0.00 C ATOM 0 H LEU A 51 0.859 -5.999 7.465 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.726 -8.231 8.003 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.416 -7.413 5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.868 -7.701 6.103 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.383 -5.307 6.948 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.066 -3.950 5.011 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.116 -5.202 4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.607 -5.424 4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.634 -4.327 6.865 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.249 -5.819 6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.607 -5.857 7.773 1.00 0.00 H new ATOM 818 N ASN A 52 1.766 -8.711 5.880 1.00 0.00 N ATOM 819 CA ASN A 52 2.590 -9.734 5.250 1.00 0.00 C ATOM 820 C ASN A 52 3.076 -10.730 6.284 1.00 0.00 C ATOM 821 O ASN A 52 3.152 -11.931 6.026 1.00 0.00 O ATOM 822 CB ASN A 52 3.791 -9.106 4.556 1.00 0.00 C ATOM 823 CG ASN A 52 4.650 -10.137 3.854 1.00 0.00 C ATOM 824 OD1 ASN A 52 5.508 -10.768 4.470 1.00 0.00 O ATOM 825 ND2 ASN A 52 4.431 -10.310 2.560 1.00 0.00 N ATOM 0 H ASN A 52 2.062 -7.753 5.696 1.00 0.00 H new ATOM 0 HA ASN A 52 1.978 -10.249 4.509 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.445 -8.369 3.831 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.394 -8.572 5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 52 4.984 -10.988 2.035 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.709 -9.766 2.088 1.00 0.00 H new ATOM 832 N ASP A 53 3.407 -10.217 7.457 1.00 0.00 N ATOM 833 CA ASP A 53 3.890 -11.055 8.533 1.00 0.00 C ATOM 834 C ASP A 53 2.725 -11.607 9.350 1.00 0.00 C ATOM 835 O ASP A 53 2.839 -12.658 9.981 1.00 0.00 O ATOM 836 CB ASP A 53 4.849 -10.285 9.441 1.00 0.00 C ATOM 837 CG ASP A 53 5.815 -9.414 8.663 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.024 -9.685 7.461 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.363 -8.460 9.253 1.00 0.00 O ATOM 0 H ASP A 53 3.349 -9.224 7.685 1.00 0.00 H new ATOM 0 HA ASP A 53 4.433 -11.888 8.087 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.274 -9.662 10.125 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.413 -10.991 10.051 1.00 0.00 H new ATOM 844 N VAL A 54 1.602 -10.888 9.335 1.00 0.00 N ATOM 845 CA VAL A 54 0.418 -11.302 10.075 1.00 0.00 C ATOM 846 C VAL A 54 0.033 -12.740 9.721 1.00 0.00 C ATOM 847 O VAL A 54 -0.609 -13.434 10.507 1.00 0.00 O ATOM 848 CB VAL A 54 -0.779 -10.346 9.819 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.535 -10.706 8.546 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.723 -10.369 11.003 1.00 0.00 C ATOM 0 H VAL A 54 1.491 -10.016 8.817 1.00 0.00 H new ATOM 0 HA VAL A 54 0.664 -11.255 11.136 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.375 -9.342 9.690 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.364 -10.012 8.406 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.861 -10.643 7.692 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.922 -11.722 8.628 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.559 -9.696 10.815 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.098 -11.382 11.149 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.192 -10.046 11.898 1.00 0.00 H new