USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=5 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= -1.72 K(o=-8.4,f=-14!) USER MOD Set 1.2: A 21 ASN : amide:sc=-0.00489 K(o=-8.4,f=-6.2) USER MOD Set 1.3: A 52 ASN : amide:sc= -6.66! C(o=-8.4!,f=-6.2!) USER MOD Single : A 9 GLN : amide:sc= -2 K(o=-2,f=-5.3!) USER MOD Single : A 10 GLN : amide:sc= -0.0235 X(o=-0.024,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.374 X(o=-0.37,f=-0.13) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -153:sc= -0.216 (180deg=-0.807) USER MOD Single : A 23 ASN : amide:sc= -2.69! C(o=-2.7!,f=-6.6!) USER MOD Single : A 26 GLN : amide:sc= -7.87! C(o=-7.9!,f=-10!) USER MOD Single : A 28 ASN : amide:sc= -0.0445 K(o=-0.045,f=-0.8) USER MOD Single : A 32 GLN : amide:sc= -0.226 K(o=-0.23,f=-1.8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -73:sc= -2.45! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 50 LYS NZ :NH3+ 166:sc= -0.382 (180deg=-1.23!) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.768 7.637 -1.738 1.00 0.00 N ATOM 150 CA GLN A 9 1.737 6.760 -2.277 1.00 0.00 C ATOM 151 C GLN A 9 2.329 5.690 -3.194 1.00 0.00 C ATOM 152 O GLN A 9 1.871 4.547 -3.208 1.00 0.00 O ATOM 153 CB GLN A 9 0.721 7.603 -3.050 1.00 0.00 C ATOM 154 CG GLN A 9 -0.484 6.821 -3.531 1.00 0.00 C ATOM 155 CD GLN A 9 -0.320 6.306 -4.949 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.567 5.504 -5.234 1.00 0.00 O ATOM 157 NE2 GLN A 9 -1.180 6.765 -5.844 1.00 0.00 N ATOM 0 HA GLN A 9 1.250 6.248 -1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.381 8.420 -2.413 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.216 8.054 -3.910 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.657 5.979 -2.861 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.368 7.456 -3.479 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.901 7.430 -5.564 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.122 6.454 -6.814 1.00 0.00 H new ATOM 166 N GLN A 10 3.342 6.069 -3.967 1.00 0.00 N ATOM 167 CA GLN A 10 3.987 5.145 -4.893 1.00 0.00 C ATOM 168 C GLN A 10 4.918 4.181 -4.159 1.00 0.00 C ATOM 169 O GLN A 10 4.863 2.966 -4.363 1.00 0.00 O ATOM 170 CB GLN A 10 4.773 5.927 -5.949 1.00 0.00 C ATOM 171 CG GLN A 10 4.034 6.069 -7.265 1.00 0.00 C ATOM 172 CD GLN A 10 4.774 5.430 -8.424 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.052 6.082 -9.437 1.00 0.00 O ATOM 174 NE2 GLN A 10 5.097 4.153 -8.288 1.00 0.00 N ATOM 0 H GLN A 10 3.734 7.011 -3.970 1.00 0.00 H new ATOM 0 HA GLN A 10 3.209 4.558 -5.380 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.002 6.919 -5.560 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.725 5.427 -6.127 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.048 5.614 -7.174 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.879 7.127 -7.477 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.848 3.652 -7.435 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.594 3.670 -9.036 1.00 0.00 H new ATOM 183 N ASN A 11 5.776 4.732 -3.306 1.00 0.00 N ATOM 184 CA ASN A 11 6.721 3.923 -2.545 1.00 0.00 C ATOM 185 C ASN A 11 5.990 2.912 -1.667 1.00 0.00 C ATOM 186 O ASN A 11 6.497 1.820 -1.407 1.00 0.00 O ATOM 187 CB ASN A 11 7.615 4.823 -1.679 1.00 0.00 C ATOM 188 CG ASN A 11 9.077 4.731 -2.068 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.774 5.743 -2.152 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.550 3.514 -2.307 1.00 0.00 N ATOM 0 H ASN A 11 5.836 5.734 -3.125 1.00 0.00 H new ATOM 0 HA ASN A 11 7.345 3.376 -3.252 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.282 5.857 -1.770 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.502 4.543 -0.632 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.527 3.390 -2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.936 2.703 -2.225 1.00 0.00 H new ATOM 197 N ALA A 12 4.799 3.283 -1.208 1.00 0.00 N ATOM 198 CA ALA A 12 4.010 2.405 -0.357 1.00 0.00 C ATOM 199 C ALA A 12 3.365 1.276 -1.164 1.00 0.00 C ATOM 200 O ALA A 12 3.090 0.207 -0.628 1.00 0.00 O ATOM 201 CB ALA A 12 2.955 3.206 0.398 1.00 0.00 C ATOM 0 H ALA A 12 4.362 4.182 -1.411 1.00 0.00 H new ATOM 0 HA ALA A 12 4.681 1.945 0.368 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.373 2.536 1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.444 3.957 1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.293 3.699 -0.314 1.00 0.00 H new ATOM 207 N PHE A 13 3.135 1.514 -2.455 1.00 0.00 N ATOM 208 CA PHE A 13 2.534 0.501 -3.329 1.00 0.00 C ATOM 209 C PHE A 13 3.355 -0.781 -3.302 1.00 0.00 C ATOM 210 O PHE A 13 2.838 -1.854 -2.995 1.00 0.00 O ATOM 211 CB PHE A 13 2.436 1.030 -4.762 1.00 0.00 C ATOM 212 CG PHE A 13 1.553 0.202 -5.650 1.00 0.00 C ATOM 213 CD1 PHE A 13 1.982 -1.030 -6.121 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.296 0.653 -6.016 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.174 -1.794 -6.939 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.518 -0.107 -6.833 1.00 0.00 C ATOM 217 CZ PHE A 13 -0.079 -1.332 -7.297 1.00 0.00 C ATOM 0 H PHE A 13 3.354 2.395 -2.920 1.00 0.00 H new ATOM 0 HA PHE A 13 1.531 0.281 -2.963 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.057 2.052 -4.738 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.436 1.071 -5.194 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.960 -1.396 -5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.052 1.611 -5.658 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.520 -2.752 -7.299 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.497 0.256 -7.109 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.713 -1.927 -7.938 1.00 0.00 H new ATOM 227 N TYR A 14 4.643 -0.662 -3.614 1.00 0.00 N ATOM 228 CA TYR A 14 5.532 -1.820 -3.609 1.00 0.00 C ATOM 229 C TYR A 14 5.564 -2.445 -2.222 1.00 0.00 C ATOM 230 O TYR A 14 5.679 -3.660 -2.084 1.00 0.00 O ATOM 231 CB TYR A 14 6.941 -1.419 -4.045 1.00 0.00 C ATOM 232 CG TYR A 14 7.592 -2.411 -4.983 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.883 -2.961 -6.044 1.00 0.00 C ATOM 234 CD2 TYR A 14 8.915 -2.799 -4.807 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.473 -3.869 -6.902 1.00 0.00 C ATOM 236 CE2 TYR A 14 9.512 -3.705 -5.663 1.00 0.00 C ATOM 237 CZ TYR A 14 8.786 -4.235 -6.705 1.00 0.00 C ATOM 238 OH TYR A 14 9.375 -5.137 -7.555 1.00 0.00 O ATOM 0 H TYR A 14 5.092 0.217 -3.871 1.00 0.00 H new ATOM 0 HA TYR A 14 5.152 -2.555 -4.319 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.898 -0.445 -4.533 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.567 -1.304 -3.160 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.854 -2.674 -6.201 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.486 -2.386 -3.988 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.909 -4.289 -7.721 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.542 -3.995 -5.515 1.00 0.00 H new ATOM 0 HH TYR A 14 10.303 -5.288 -7.280 1.00 0.00 H new ATOM 248 N GLU A 15 5.433 -1.609 -1.193 1.00 0.00 N ATOM 249 CA GLU A 15 5.417 -2.097 0.180 1.00 0.00 C ATOM 250 C GLU A 15 4.120 -2.850 0.422 1.00 0.00 C ATOM 251 O GLU A 15 4.135 -3.982 0.895 1.00 0.00 O ATOM 252 CB GLU A 15 5.556 -0.939 1.167 1.00 0.00 C ATOM 253 CG GLU A 15 6.876 -0.195 1.050 1.00 0.00 C ATOM 254 CD GLU A 15 7.951 -0.770 1.952 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.834 -0.619 3.186 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.909 -1.371 1.424 1.00 0.00 O ATOM 0 H GLU A 15 5.337 -0.598 -1.285 1.00 0.00 H new ATOM 0 HA GLU A 15 6.262 -2.768 0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.737 -0.237 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.454 -1.323 2.182 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.218 -0.230 0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.721 0.855 1.299 1.00 0.00 H new ATOM 263 N VAL A 16 3.000 -2.232 0.040 1.00 0.00 N ATOM 264 CA VAL A 16 1.690 -2.868 0.158 1.00 0.00 C ATOM 265 C VAL A 16 1.809 -4.305 -0.298 1.00 0.00 C ATOM 266 O VAL A 16 1.314 -5.237 0.332 1.00 0.00 O ATOM 267 CB VAL A 16 0.668 -2.173 -0.745 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.667 -2.895 -0.705 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.515 -0.713 -0.356 1.00 0.00 C ATOM 0 H VAL A 16 2.976 -1.291 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 16 1.362 -2.803 1.195 1.00 0.00 H new ATOM 0 HB VAL A 16 1.035 -2.210 -1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.377 -2.383 -1.354 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.536 -3.921 -1.048 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.048 -2.900 0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.216 -0.237 -1.010 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.176 -0.645 0.678 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.475 -0.207 -0.456 1.00 0.00 H new ATOM 279 N LEU A 17 2.505 -4.439 -1.411 1.00 0.00 N ATOM 280 CA LEU A 17 2.772 -5.714 -2.028 1.00 0.00 C ATOM 281 C LEU A 17 3.892 -6.431 -1.270 1.00 0.00 C ATOM 282 O LEU A 17 3.862 -7.645 -1.070 1.00 0.00 O ATOM 283 CB LEU A 17 3.174 -5.465 -3.471 1.00 0.00 C ATOM 284 CG LEU A 17 2.112 -4.770 -4.319 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.574 -4.692 -5.759 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.782 -5.500 -4.227 1.00 0.00 C ATOM 0 H LEU A 17 2.905 -3.648 -1.916 1.00 0.00 H new ATOM 0 HA LEU A 17 1.886 -6.348 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.081 -4.860 -3.482 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.422 -6.420 -3.935 1.00 0.00 H new ATOM 0 HG LEU A 17 1.968 -3.760 -3.936 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.812 -4.195 -6.359 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.504 -4.126 -5.813 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.739 -5.699 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.042 -4.986 -4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.903 -6.522 -4.585 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.447 -5.516 -3.190 1.00 0.00 H new ATOM 298 N ASN A 18 4.871 -5.632 -0.841 1.00 0.00 N ATOM 299 CA ASN A 18 6.029 -6.095 -0.083 1.00 0.00 C ATOM 300 C ASN A 18 6.598 -7.408 -0.618 1.00 0.00 C ATOM 301 O ASN A 18 7.431 -7.412 -1.524 1.00 0.00 O ATOM 302 CB ASN A 18 5.670 -6.227 1.408 1.00 0.00 C ATOM 303 CG ASN A 18 6.769 -6.883 2.222 1.00 0.00 C ATOM 304 OD1 ASN A 18 6.668 -8.052 2.595 1.00 0.00 O ATOM 305 ND2 ASN A 18 7.827 -6.131 2.503 1.00 0.00 N ATOM 0 H ASN A 18 4.879 -4.627 -1.015 1.00 0.00 H new ATOM 0 HA ASN A 18 6.811 -5.345 -0.201 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.463 -5.238 1.816 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.754 -6.810 1.506 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.597 -6.518 3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.869 -5.167 2.174 1.00 0.00 H new ATOM 312 N MET A 19 6.169 -8.512 -0.025 1.00 0.00 N ATOM 313 CA MET A 19 6.663 -9.831 -0.414 1.00 0.00 C ATOM 314 C MET A 19 5.554 -10.721 -0.968 1.00 0.00 C ATOM 315 O MET A 19 4.371 -10.409 -0.836 1.00 0.00 O ATOM 316 CB MET A 19 7.311 -10.509 0.796 1.00 0.00 C ATOM 317 CG MET A 19 8.822 -10.342 0.852 1.00 0.00 C ATOM 318 SD MET A 19 9.682 -11.889 1.194 1.00 0.00 S ATOM 319 CE MET A 19 10.631 -12.085 -0.307 1.00 0.00 C ATOM 0 H MET A 19 5.480 -8.524 0.727 1.00 0.00 H new ATOM 0 HA MET A 19 7.397 -9.690 -1.207 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.875 -10.100 1.708 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.072 -11.572 0.777 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.174 -9.938 -0.097 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.074 -9.613 1.622 1.00 0.00 H new ATOM 0 HE1 MET A 19 10.823 -13.144 -0.480 1.00 0.00 H new ATOM 0 HE2 MET A 19 10.071 -11.676 -1.148 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.579 -11.555 -0.210 1.00 0.00 H new ATOM 329 N PRO A 20 5.928 -11.856 -1.590 1.00 0.00 N ATOM 330 CA PRO A 20 4.960 -12.799 -2.152 1.00 0.00 C ATOM 331 C PRO A 20 4.023 -13.364 -1.092 1.00 0.00 C ATOM 332 O PRO A 20 2.902 -13.769 -1.394 1.00 0.00 O ATOM 333 CB PRO A 20 5.835 -13.914 -2.739 1.00 0.00 C ATOM 334 CG PRO A 20 7.157 -13.773 -2.067 1.00 0.00 C ATOM 335 CD PRO A 20 7.315 -12.306 -1.781 1.00 0.00 C ATOM 0 HA PRO A 20 4.311 -12.322 -2.886 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.400 -14.896 -2.550 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.930 -13.811 -3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.193 -14.357 -1.147 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.962 -14.136 -2.706 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.922 -12.131 -0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.799 -11.784 -2.606 1.00 0.00 H new ATOM 343 N ASN A 21 4.487 -13.374 0.159 1.00 0.00 N ATOM 344 CA ASN A 21 3.682 -13.874 1.275 1.00 0.00 C ATOM 345 C ASN A 21 2.270 -13.303 1.206 1.00 0.00 C ATOM 346 O ASN A 21 1.302 -13.946 1.616 1.00 0.00 O ATOM 347 CB ASN A 21 4.335 -13.500 2.605 1.00 0.00 C ATOM 348 CG ASN A 21 5.325 -14.549 3.076 1.00 0.00 C ATOM 349 OD1 ASN A 21 4.988 -15.726 3.198 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.553 -14.123 3.346 1.00 0.00 N ATOM 0 H ASN A 21 5.414 -13.042 0.424 1.00 0.00 H new ATOM 0 HA ASN A 21 3.624 -14.960 1.204 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.846 -12.543 2.500 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.562 -13.367 3.362 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.262 -14.782 3.669 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.788 -13.137 3.230 1.00 0.00 H new ATOM 357 N LEU A 22 2.165 -12.094 0.667 1.00 0.00 N ATOM 358 CA LEU A 22 0.886 -11.422 0.513 1.00 0.00 C ATOM 359 C LEU A 22 0.741 -10.906 -0.911 1.00 0.00 C ATOM 360 O LEU A 22 1.730 -10.801 -1.635 1.00 0.00 O ATOM 361 CB LEU A 22 0.755 -10.279 1.523 1.00 0.00 C ATOM 362 CG LEU A 22 0.248 -8.942 0.981 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.242 -8.082 2.127 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.340 -8.229 0.201 1.00 0.00 C ATOM 0 H LEU A 22 2.962 -11.556 0.327 1.00 0.00 H new ATOM 0 HA LEU A 22 0.085 -12.135 0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.082 -10.602 2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.731 -10.114 1.979 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.581 -9.128 0.298 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.603 -7.130 1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.053 -8.594 2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.577 -7.903 2.824 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.958 -7.280 -0.176 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.192 -8.043 0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.655 -8.852 -0.637 1.00 0.00 H new ATOM 376 N ASN A 23 -0.493 -10.583 -1.292 1.00 0.00 N ATOM 377 CA ASN A 23 -0.803 -10.064 -2.633 1.00 0.00 C ATOM 378 C ASN A 23 -2.193 -10.526 -3.061 1.00 0.00 C ATOM 379 O ASN A 23 -2.387 -11.046 -4.159 1.00 0.00 O ATOM 380 CB ASN A 23 0.245 -10.506 -3.675 1.00 0.00 C ATOM 381 CG ASN A 23 -0.115 -10.096 -5.093 1.00 0.00 C ATOM 382 OD1 ASN A 23 -0.030 -8.923 -5.452 1.00 0.00 O ATOM 383 ND2 ASN A 23 -0.514 -11.068 -5.906 1.00 0.00 N ATOM 0 H ASN A 23 -1.308 -10.671 -0.685 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.779 -8.975 -2.582 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.212 -10.077 -3.413 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.355 -11.590 -3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.765 -10.855 -6.871 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.569 -12.028 -5.565 1.00 0.00 H new ATOM 390 N GLU A 24 -3.158 -10.325 -2.177 1.00 0.00 N ATOM 391 CA GLU A 24 -4.539 -10.709 -2.450 1.00 0.00 C ATOM 392 C GLU A 24 -5.532 -9.599 -2.078 1.00 0.00 C ATOM 393 O GLU A 24 -5.834 -8.731 -2.896 1.00 0.00 O ATOM 394 CB GLU A 24 -4.876 -12.011 -1.713 1.00 0.00 C ATOM 395 CG GLU A 24 -6.357 -12.360 -1.722 1.00 0.00 C ATOM 396 CD GLU A 24 -6.601 -13.855 -1.701 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.928 -14.576 -2.467 1.00 0.00 O ATOM 398 OE2 GLU A 24 -7.467 -14.305 -0.917 1.00 0.00 O ATOM 0 H GLU A 24 -3.012 -9.898 -1.262 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.633 -10.871 -3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.317 -12.829 -2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.538 -11.930 -0.680 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.840 -11.904 -0.857 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.823 -11.932 -2.610 1.00 0.00 H new ATOM 405 N ASP A 25 -6.051 -9.644 -0.855 1.00 0.00 N ATOM 406 CA ASP A 25 -7.025 -8.660 -0.391 1.00 0.00 C ATOM 407 C ASP A 25 -6.359 -7.464 0.280 1.00 0.00 C ATOM 408 O ASP A 25 -6.742 -6.317 0.059 1.00 0.00 O ATOM 409 CB ASP A 25 -7.989 -9.325 0.589 1.00 0.00 C ATOM 410 CG ASP A 25 -9.409 -8.842 0.418 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.614 -7.616 0.297 1.00 0.00 O ATOM 412 OD2 ASP A 25 -10.331 -9.695 0.401 1.00 0.00 O ATOM 0 H ASP A 25 -5.812 -10.355 -0.164 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.564 -8.289 -1.263 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.957 -10.406 0.449 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.661 -9.125 1.609 1.00 0.00 H new ATOM 417 N GLN A 26 -5.382 -7.756 1.127 1.00 0.00 N ATOM 418 CA GLN A 26 -4.659 -6.736 1.882 1.00 0.00 C ATOM 419 C GLN A 26 -4.357 -5.496 1.063 1.00 0.00 C ATOM 420 O GLN A 26 -4.488 -4.370 1.543 1.00 0.00 O ATOM 421 CB GLN A 26 -3.345 -7.306 2.399 1.00 0.00 C ATOM 422 CG GLN A 26 -3.457 -7.967 3.763 1.00 0.00 C ATOM 423 CD GLN A 26 -4.089 -7.062 4.802 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.181 -5.850 4.613 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.530 -7.650 5.909 1.00 0.00 N ATOM 0 H GLN A 26 -5.066 -8.708 1.312 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.310 -6.443 2.706 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.969 -8.036 1.682 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.609 -6.504 2.454 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.048 -8.878 3.673 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.464 -8.263 4.101 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.433 -8.659 6.024 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.965 -7.092 6.644 1.00 0.00 H new ATOM 434 N ARG A 27 -3.929 -5.710 -0.158 1.00 0.00 N ATOM 435 CA ARG A 27 -3.576 -4.610 -1.038 1.00 0.00 C ATOM 436 C ARG A 27 -4.809 -4.024 -1.696 1.00 0.00 C ATOM 437 O ARG A 27 -4.814 -2.863 -2.089 1.00 0.00 O ATOM 438 CB ARG A 27 -2.563 -5.057 -2.081 1.00 0.00 C ATOM 439 CG ARG A 27 -1.415 -5.860 -1.483 1.00 0.00 C ATOM 440 CD ARG A 27 -1.834 -7.289 -1.180 1.00 0.00 C ATOM 441 NE ARG A 27 -2.831 -7.774 -2.143 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.664 -7.763 -3.471 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.497 -7.425 -3.996 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.658 -8.120 -4.271 1.00 0.00 N ATOM 0 H ARG A 27 -3.815 -6.636 -0.570 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.116 -3.828 -0.433 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.068 -5.660 -2.836 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.161 -4.181 -2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.574 -5.866 -2.176 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.071 -5.379 -0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.959 -7.938 -1.203 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.245 -7.343 -0.172 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.708 -8.143 -1.776 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.719 -7.171 -3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.376 -7.419 -5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.554 -8.404 -3.875 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.527 -8.110 -5.283 1.00 0.00 H new ATOM 458 N ASN A 28 -5.868 -4.811 -1.799 1.00 0.00 N ATOM 459 CA ASN A 28 -7.097 -4.309 -2.390 1.00 0.00 C ATOM 460 C ASN A 28 -7.506 -3.015 -1.687 1.00 0.00 C ATOM 461 O ASN A 28 -7.847 -2.018 -2.328 1.00 0.00 O ATOM 462 CB ASN A 28 -8.212 -5.349 -2.280 1.00 0.00 C ATOM 463 CG ASN A 28 -9.130 -5.334 -3.479 1.00 0.00 C ATOM 464 OD1 ASN A 28 -9.227 -4.338 -4.196 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.820 -6.446 -3.706 1.00 0.00 N ATOM 0 H ASN A 28 -5.903 -5.782 -1.488 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.927 -4.107 -3.448 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.772 -6.341 -2.175 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.794 -5.161 -1.378 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.459 -6.496 -4.499 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.710 -7.249 -3.087 1.00 0.00 H new ATOM 472 N ALA A 29 -7.436 -3.035 -0.358 1.00 0.00 N ATOM 473 CA ALA A 29 -7.776 -1.867 0.443 1.00 0.00 C ATOM 474 C ALA A 29 -6.558 -0.971 0.643 1.00 0.00 C ATOM 475 O ALA A 29 -6.687 0.244 0.795 1.00 0.00 O ATOM 476 CB ALA A 29 -8.347 -2.296 1.787 1.00 0.00 C ATOM 0 H ALA A 29 -7.147 -3.849 0.185 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.533 -1.295 -0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.597 -1.413 2.375 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.246 -2.891 1.627 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.608 -2.892 2.323 1.00 0.00 H new ATOM 482 N PHE A 30 -5.373 -1.577 0.637 1.00 0.00 N ATOM 483 CA PHE A 30 -4.134 -0.832 0.816 1.00 0.00 C ATOM 484 C PHE A 30 -3.782 -0.061 -0.450 1.00 0.00 C ATOM 485 O PHE A 30 -3.459 1.126 -0.389 1.00 0.00 O ATOM 486 CB PHE A 30 -3.000 -1.771 1.230 1.00 0.00 C ATOM 487 CG PHE A 30 -2.945 -2.001 2.703 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.094 -2.269 3.435 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.740 -1.924 3.362 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.026 -2.461 4.797 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.667 -2.107 4.716 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.809 -2.378 5.443 1.00 0.00 C ATOM 0 H PHE A 30 -5.247 -2.581 0.510 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.277 -0.106 1.617 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.124 -2.728 0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.050 -1.354 0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.048 -2.327 2.932 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.839 -1.716 2.803 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.923 -2.676 5.359 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.713 -2.039 5.218 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.750 -2.524 6.511 1.00 0.00 H new ATOM 502 N ILE A 31 -3.888 -0.709 -1.602 1.00 0.00 N ATOM 503 CA ILE A 31 -3.622 -0.042 -2.856 1.00 0.00 C ATOM 504 C ILE A 31 -4.524 1.184 -2.950 1.00 0.00 C ATOM 505 O ILE A 31 -4.121 2.231 -3.454 1.00 0.00 O ATOM 506 CB ILE A 31 -3.879 -0.976 -4.058 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.994 -2.226 -3.976 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.628 -0.230 -5.352 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.619 -3.450 -4.611 1.00 0.00 C ATOM 0 H ILE A 31 -4.155 -1.690 -1.688 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.572 0.251 -2.887 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.920 -1.299 -4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.041 -2.020 -4.464 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.777 -2.440 -2.930 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.811 -0.894 -6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.298 0.628 -5.413 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.594 0.114 -5.379 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.939 -4.296 -4.517 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.558 -3.681 -4.108 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.811 -3.255 -5.666 1.00 0.00 H new ATOM 521 N GLN A 32 -5.743 1.043 -2.424 1.00 0.00 N ATOM 522 CA GLN A 32 -6.704 2.139 -2.407 1.00 0.00 C ATOM 523 C GLN A 32 -6.311 3.161 -1.340 1.00 0.00 C ATOM 524 O GLN A 32 -6.167 4.350 -1.630 1.00 0.00 O ATOM 525 CB GLN A 32 -8.113 1.610 -2.133 1.00 0.00 C ATOM 526 CG GLN A 32 -9.215 2.585 -2.516 1.00 0.00 C ATOM 527 CD GLN A 32 -10.491 1.886 -2.940 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.459 0.759 -3.434 1.00 0.00 O ATOM 529 NE2 GLN A 32 -11.618 2.554 -2.751 1.00 0.00 N ATOM 0 H GLN A 32 -6.085 0.178 -2.005 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.699 2.623 -3.383 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.256 0.679 -2.682 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.203 1.371 -1.073 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.427 3.238 -1.670 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.866 3.221 -3.330 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.595 3.486 -2.338 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.509 2.136 -3.019 1.00 0.00 H new ATOM 538 N SER A 33 -6.112 2.683 -0.109 1.00 0.00 N ATOM 539 CA SER A 33 -5.703 3.552 1.000 1.00 0.00 C ATOM 540 C SER A 33 -4.528 4.418 0.580 1.00 0.00 C ATOM 541 O SER A 33 -4.363 5.548 1.037 1.00 0.00 O ATOM 542 CB SER A 33 -5.301 2.710 2.213 1.00 0.00 C ATOM 543 OG SER A 33 -6.408 2.485 3.068 1.00 0.00 O ATOM 0 H SER A 33 -6.227 1.702 0.146 1.00 0.00 H new ATOM 0 HA SER A 33 -6.546 4.189 1.267 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.896 1.755 1.878 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.509 3.216 2.764 1.00 0.00 H new ATOM 0 HG SER A 33 -6.125 1.943 3.834 1.00 0.00 H new ATOM 656 N SER A 41 -0.248 6.812 3.184 1.00 0.00 N ATOM 657 CA SER A 41 0.404 5.800 2.366 1.00 0.00 C ATOM 658 C SER A 41 1.485 5.093 3.164 1.00 0.00 C ATOM 659 O SER A 41 1.834 3.946 2.886 1.00 0.00 O ATOM 660 CB SER A 41 0.977 6.413 1.092 1.00 0.00 C ATOM 661 OG SER A 41 -0.014 6.471 0.081 1.00 0.00 O ATOM 0 HA SER A 41 -0.343 5.063 2.071 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.352 7.415 1.300 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.824 5.821 0.746 1.00 0.00 H new ATOM 0 HG SER A 41 -0.182 5.569 -0.264 1.00 0.00 H new ATOM 667 N ALA A 42 1.984 5.767 4.189 1.00 0.00 N ATOM 668 CA ALA A 42 2.983 5.180 5.058 1.00 0.00 C ATOM 669 C ALA A 42 2.315 4.138 5.949 1.00 0.00 C ATOM 670 O ALA A 42 2.963 3.223 6.458 1.00 0.00 O ATOM 671 CB ALA A 42 3.667 6.251 5.893 1.00 0.00 C ATOM 0 H ALA A 42 1.712 6.719 4.436 1.00 0.00 H new ATOM 0 HA ALA A 42 3.751 4.697 4.454 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.413 5.788 6.538 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.153 6.971 5.234 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.925 6.763 6.506 1.00 0.00 H new ATOM 677 N ASN A 43 1.001 4.288 6.120 1.00 0.00 N ATOM 678 CA ASN A 43 0.211 3.374 6.929 1.00 0.00 C ATOM 679 C ASN A 43 0.044 2.062 6.193 1.00 0.00 C ATOM 680 O ASN A 43 0.251 0.981 6.746 1.00 0.00 O ATOM 681 CB ASN A 43 -1.164 3.985 7.181 1.00 0.00 C ATOM 682 CG ASN A 43 -1.194 4.870 8.412 1.00 0.00 C ATOM 683 OD1 ASN A 43 -0.884 6.058 8.343 1.00 0.00 O ATOM 684 ND2 ASN A 43 -1.566 4.290 9.548 1.00 0.00 N ATOM 0 H ASN A 43 0.461 5.045 5.701 1.00 0.00 H new ATOM 0 HA ASN A 43 0.717 3.198 7.878 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.462 4.570 6.311 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.897 3.186 7.295 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.603 4.834 10.410 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.815 3.301 9.558 1.00 0.00 H new ATOM 691 N VAL A 44 -0.317 2.180 4.925 1.00 0.00 N ATOM 692 CA VAL A 44 -0.504 1.026 4.069 1.00 0.00 C ATOM 693 C VAL A 44 0.779 0.209 3.977 1.00 0.00 C ATOM 694 O VAL A 44 0.762 -1.007 4.130 1.00 0.00 O ATOM 695 CB VAL A 44 -0.961 1.420 2.647 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.468 1.306 2.530 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.521 2.817 2.249 1.00 0.00 C ATOM 0 H VAL A 44 -0.487 3.074 4.465 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.291 0.425 4.524 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.479 0.723 1.961 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.777 1.586 1.523 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.772 0.278 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.940 1.971 3.253 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.872 3.036 1.240 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.942 3.543 2.945 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.567 2.877 2.275 1.00 0.00 H new ATOM 707 N LEU A 45 1.893 0.891 3.740 1.00 0.00 N ATOM 708 CA LEU A 45 3.186 0.227 3.645 1.00 0.00 C ATOM 709 C LEU A 45 3.619 -0.273 5.015 1.00 0.00 C ATOM 710 O LEU A 45 4.150 -1.375 5.144 1.00 0.00 O ATOM 711 CB LEU A 45 4.250 1.165 3.054 1.00 0.00 C ATOM 712 CG LEU A 45 4.550 2.435 3.856 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.439 2.118 5.050 1.00 0.00 C ATOM 714 CD2 LEU A 45 5.211 3.476 2.962 1.00 0.00 C ATOM 0 H LEU A 45 1.927 1.902 3.610 1.00 0.00 H new ATOM 0 HA LEU A 45 3.083 -0.625 2.973 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.177 0.604 2.941 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.931 1.458 2.054 1.00 0.00 H new ATOM 0 HG LEU A 45 3.609 2.840 4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.641 3.033 5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.935 1.402 5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.379 1.691 4.701 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.420 4.375 3.543 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.144 3.075 2.565 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.543 3.724 2.137 1.00 0.00 H new ATOM 725 N ALA A 46 3.371 0.537 6.043 1.00 0.00 N ATOM 726 CA ALA A 46 3.717 0.156 7.404 1.00 0.00 C ATOM 727 C ALA A 46 3.081 -1.185 7.732 1.00 0.00 C ATOM 728 O ALA A 46 3.751 -2.126 8.166 1.00 0.00 O ATOM 729 CB ALA A 46 3.259 1.222 8.390 1.00 0.00 C ATOM 0 H ALA A 46 2.934 1.455 5.957 1.00 0.00 H new ATOM 0 HA ALA A 46 4.800 0.066 7.485 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.526 0.920 9.403 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.745 2.169 8.154 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.178 1.341 8.320 1.00 0.00 H new ATOM 735 N GLU A 47 1.783 -1.281 7.478 1.00 0.00 N ATOM 736 CA GLU A 47 1.072 -2.513 7.708 1.00 0.00 C ATOM 737 C GLU A 47 1.446 -3.511 6.624 1.00 0.00 C ATOM 738 O GLU A 47 1.518 -4.708 6.878 1.00 0.00 O ATOM 739 CB GLU A 47 -0.435 -2.274 7.725 1.00 0.00 C ATOM 740 CG GLU A 47 -0.941 -1.687 9.032 1.00 0.00 C ATOM 741 CD GLU A 47 -2.316 -2.205 9.410 1.00 0.00 C ATOM 742 OE1 GLU A 47 -3.266 -1.995 8.627 1.00 0.00 O ATOM 743 OE2 GLU A 47 -2.442 -2.819 10.490 1.00 0.00 O ATOM 0 H GLU A 47 1.210 -0.519 7.114 1.00 0.00 H new ATOM 0 HA GLU A 47 1.352 -2.914 8.682 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.697 -1.602 6.908 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.947 -3.218 7.538 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.236 -1.923 9.829 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.976 -0.601 8.949 1.00 0.00 H new ATOM 750 N ALA A 48 1.717 -3.005 5.412 1.00 0.00 N ATOM 751 CA ALA A 48 2.114 -3.876 4.303 1.00 0.00 C ATOM 752 C ALA A 48 3.165 -4.876 4.756 1.00 0.00 C ATOM 753 O ALA A 48 3.252 -5.990 4.240 1.00 0.00 O ATOM 754 CB ALA A 48 2.633 -3.050 3.148 1.00 0.00 C ATOM 0 H ALA A 48 1.669 -2.013 5.179 1.00 0.00 H new ATOM 0 HA ALA A 48 1.237 -4.430 3.969 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.924 -3.710 2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.851 -2.372 2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.498 -2.472 3.474 1.00 0.00 H new ATOM 760 N GLN A 49 3.951 -4.460 5.734 1.00 0.00 N ATOM 761 CA GLN A 49 4.997 -5.290 6.293 1.00 0.00 C ATOM 762 C GLN A 49 4.422 -6.278 7.302 1.00 0.00 C ATOM 763 O GLN A 49 4.890 -7.410 7.415 1.00 0.00 O ATOM 764 CB GLN A 49 6.023 -4.396 6.971 1.00 0.00 C ATOM 765 CG GLN A 49 7.205 -4.041 6.086 1.00 0.00 C ATOM 766 CD GLN A 49 8.386 -3.507 6.873 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.863 -4.148 7.810 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.861 -2.326 6.498 1.00 0.00 N ATOM 0 H GLN A 49 3.880 -3.536 6.161 1.00 0.00 H new ATOM 0 HA GLN A 49 5.469 -5.860 5.492 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.534 -3.477 7.294 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.389 -4.895 7.868 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.515 -4.925 5.529 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.895 -3.295 5.354 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.434 -1.830 5.715 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.653 -1.914 6.992 1.00 0.00 H new ATOM 777 N LYS A 50 3.402 -5.839 8.037 1.00 0.00 N ATOM 778 CA LYS A 50 2.767 -6.687 9.040 1.00 0.00 C ATOM 779 C LYS A 50 1.790 -7.661 8.396 1.00 0.00 C ATOM 780 O LYS A 50 1.733 -8.830 8.766 1.00 0.00 O ATOM 781 CB LYS A 50 2.033 -5.835 10.082 1.00 0.00 C ATOM 782 CG LYS A 50 1.015 -6.614 10.906 1.00 0.00 C ATOM 783 CD LYS A 50 0.213 -5.697 11.817 1.00 0.00 C ATOM 784 CE LYS A 50 -0.928 -5.030 11.067 1.00 0.00 C ATOM 785 NZ LYS A 50 -1.720 -6.009 10.271 1.00 0.00 N ATOM 0 H LYS A 50 3.000 -4.905 7.956 1.00 0.00 H new ATOM 0 HA LYS A 50 3.553 -7.258 9.534 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.766 -5.389 10.754 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.525 -5.015 9.575 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.338 -7.148 10.239 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.529 -7.365 11.506 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.186 -6.271 12.654 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.869 -4.935 12.237 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.583 -4.526 11.777 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.527 -4.263 10.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.614 -5.570 9.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.176 -6.296 9.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.924 -6.846 10.854 1.00 0.00 H new ATOM 799 N LEU A 51 1.013 -7.169 7.440 1.00 0.00 N ATOM 800 CA LEU A 51 0.027 -7.999 6.759 1.00 0.00 C ATOM 801 C LEU A 51 0.715 -9.139 6.031 1.00 0.00 C ATOM 802 O LEU A 51 0.331 -10.300 6.156 1.00 0.00 O ATOM 803 CB LEU A 51 -0.815 -7.198 5.752 1.00 0.00 C ATOM 804 CG LEU A 51 -0.985 -5.705 6.040 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.851 -4.896 4.762 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.322 -5.437 6.706 1.00 0.00 C ATOM 0 H LEU A 51 1.046 -6.201 7.119 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.642 -8.389 7.526 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.362 -7.306 4.766 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.805 -7.650 5.699 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.195 -5.396 6.725 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.975 -3.837 4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.135 -5.062 4.328 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.617 -5.208 4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.423 -4.370 6.902 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.128 -5.763 6.048 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.377 -5.986 7.646 1.00 0.00 H new ATOM 818 N ASN A 52 1.741 -8.797 5.270 1.00 0.00 N ATOM 819 CA ASN A 52 2.493 -9.796 4.519 1.00 0.00 C ATOM 820 C ASN A 52 2.958 -10.904 5.443 1.00 0.00 C ATOM 821 O ASN A 52 2.960 -12.081 5.078 1.00 0.00 O ATOM 822 CB ASN A 52 3.703 -9.157 3.850 1.00 0.00 C ATOM 823 CG ASN A 52 4.524 -10.157 3.061 1.00 0.00 C ATOM 824 OD1 ASN A 52 5.426 -10.797 3.602 1.00 0.00 O ATOM 825 ND2 ASN A 52 4.223 -10.294 1.777 1.00 0.00 N ATOM 0 H ASN A 52 2.074 -7.840 5.154 1.00 0.00 H new ATOM 0 HA ASN A 52 1.839 -10.213 3.753 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.368 -8.361 3.185 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.332 -8.694 4.610 1.00 0.00 H new ATOM 0 HD21 ASN A 52 4.747 -10.950 1.197 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.467 -9.744 1.369 1.00 0.00 H new ATOM 832 N ASP A 53 3.356 -10.516 6.642 1.00 0.00 N ATOM 833 CA ASP A 53 3.829 -11.466 7.624 1.00 0.00 C ATOM 834 C ASP A 53 2.668 -12.025 8.441 1.00 0.00 C ATOM 835 O ASP A 53 2.751 -13.126 8.982 1.00 0.00 O ATOM 836 CB ASP A 53 4.860 -10.821 8.552 1.00 0.00 C ATOM 837 CG ASP A 53 5.854 -9.952 7.804 1.00 0.00 C ATOM 838 OD1 ASP A 53 5.986 -10.126 6.574 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.500 -9.099 8.448 1.00 0.00 O ATOM 0 H ASP A 53 3.360 -9.546 6.956 1.00 0.00 H new ATOM 0 HA ASP A 53 4.307 -12.288 7.090 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.344 -10.217 9.298 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.398 -11.602 9.090 1.00 0.00 H new ATOM 844 N VAL A 54 1.587 -11.251 8.533 1.00 0.00 N ATOM 845 CA VAL A 54 0.412 -11.658 9.288 1.00 0.00 C ATOM 846 C VAL A 54 -0.086 -13.031 8.838 1.00 0.00 C ATOM 847 O VAL A 54 -0.748 -13.742 9.594 1.00 0.00 O ATOM 848 CB VAL A 54 -0.732 -10.613 9.176 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.562 -10.812 7.911 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.627 -10.688 10.395 1.00 0.00 C ATOM 0 H VAL A 54 1.505 -10.336 8.091 1.00 0.00 H new ATOM 0 HA VAL A 54 0.713 -11.722 10.334 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.271 -9.627 9.120 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.351 -10.061 7.872 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.921 -10.711 7.035 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.008 -11.806 7.921 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.425 -9.951 10.306 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.060 -11.686 10.468 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.041 -10.481 11.290 1.00 0.00 H new