USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=3 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 21 ASN : amide:sc= -0.0511 K(o=-4.9,f=-10) USER MOD Set 1.2: A 52 ASN : amide:sc= -4.81! C(o=-4.9!,f=-10!) USER MOD Set 2.1: A 18 ASN : amide:sc= -1.14! X(o=-1.1!,f=-1) USER MOD Set 2.2: A 49 GLN : amide:sc= 0 X(o=-1.1,f=-0.95) USER MOD Set 3.1: A 9 GLN : amide:sc= -1.16! C(o=-0.12!,f=-9.3!) USER MOD Set 3.2: A 10 GLN : amide:sc= 1.04 K(o=-0.12,f=-2.3) 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 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -2.67 K(o=-2.7,f=-6.5!) USER MOD Single : A 26 GLN : amide:sc= -7.78! C(o=-7.8!,f=-10!) USER MOD Single : A 28 ASN : amide:sc=-0.00175 X(o=-0.0017,f=-0.023) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 81:sc= 0.0185 USER MOD Single : A 41 SER OG : rot 134:sc= -2.14! USER MOD Single : A 43 ASN : amide:sc= -0.0385 X(o=-0.039,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.397 7.232 -2.177 1.00 0.00 N ATOM 150 CA GLN A 9 1.378 6.323 -2.696 1.00 0.00 C ATOM 151 C GLN A 9 1.987 5.219 -3.560 1.00 0.00 C ATOM 152 O GLN A 9 1.655 4.044 -3.406 1.00 0.00 O ATOM 153 CB GLN A 9 0.358 7.114 -3.515 1.00 0.00 C ATOM 154 CG GLN A 9 -0.850 6.299 -3.938 1.00 0.00 C ATOM 155 CD GLN A 9 -0.692 5.701 -5.326 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.286 5.011 -5.611 1.00 0.00 O ATOM 157 NE2 GLN A 9 -1.655 5.969 -6.200 1.00 0.00 N ATOM 0 HA GLN A 9 0.889 5.847 -1.846 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.021 7.970 -2.930 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.848 7.509 -4.405 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.014 5.498 -3.217 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.737 6.933 -3.918 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.449 6.546 -5.923 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.600 5.598 -7.149 1.00 0.00 H new ATOM 166 N GLN A 10 2.872 5.608 -4.470 1.00 0.00 N ATOM 167 CA GLN A 10 3.520 4.654 -5.365 1.00 0.00 C ATOM 168 C GLN A 10 4.484 3.747 -4.602 1.00 0.00 C ATOM 169 O GLN A 10 4.451 2.523 -4.751 1.00 0.00 O ATOM 170 CB GLN A 10 4.268 5.400 -6.473 1.00 0.00 C ATOM 171 CG GLN A 10 3.550 5.375 -7.807 1.00 0.00 C ATOM 172 CD GLN A 10 2.660 6.588 -8.010 1.00 0.00 C ATOM 173 OE1 GLN A 10 3.081 7.595 -8.583 1.00 0.00 O ATOM 174 NE2 GLN A 10 1.421 6.493 -7.540 1.00 0.00 N ATOM 0 H GLN A 10 3.158 6.577 -4.608 1.00 0.00 H new ATOM 0 HA GLN A 10 2.747 4.028 -5.810 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.415 6.436 -6.168 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.258 4.959 -6.593 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.285 5.329 -8.611 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.946 4.470 -7.874 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.117 5.639 -7.072 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.774 7.274 -7.647 1.00 0.00 H new ATOM 183 N ASN A 11 5.340 4.353 -3.789 1.00 0.00 N ATOM 184 CA ASN A 11 6.315 3.601 -3.008 1.00 0.00 C ATOM 185 C ASN A 11 5.620 2.621 -2.068 1.00 0.00 C ATOM 186 O ASN A 11 6.155 1.554 -1.763 1.00 0.00 O ATOM 187 CB ASN A 11 7.204 4.560 -2.201 1.00 0.00 C ATOM 188 CG ASN A 11 8.662 4.479 -2.613 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.167 5.348 -3.323 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.344 3.431 -2.167 1.00 0.00 N ATOM 0 H ASN A 11 5.379 5.363 -3.653 1.00 0.00 H new ATOM 0 HA ASN A 11 6.938 3.033 -3.699 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.847 5.581 -2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.115 4.328 -1.140 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.328 3.322 -2.411 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.884 2.735 -1.581 1.00 0.00 H new ATOM 197 N ALA A 12 4.428 2.986 -1.610 1.00 0.00 N ATOM 198 CA ALA A 12 3.671 2.136 -0.702 1.00 0.00 C ATOM 199 C ALA A 12 3.053 0.946 -1.437 1.00 0.00 C ATOM 200 O ALA A 12 2.850 -0.109 -0.848 1.00 0.00 O ATOM 201 CB ALA A 12 2.600 2.948 0.017 1.00 0.00 C ATOM 0 H ALA A 12 3.967 3.863 -1.852 1.00 0.00 H new ATOM 0 HA ALA A 12 4.361 1.738 0.042 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.043 2.298 0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.072 3.747 0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.918 3.380 -0.715 1.00 0.00 H new ATOM 207 N PHE A 13 2.768 1.117 -2.728 1.00 0.00 N ATOM 208 CA PHE A 13 2.183 0.040 -3.536 1.00 0.00 C ATOM 209 C PHE A 13 3.059 -1.206 -3.490 1.00 0.00 C ATOM 210 O PHE A 13 2.614 -2.273 -3.070 1.00 0.00 O ATOM 211 CB PHE A 13 2.009 0.502 -4.985 1.00 0.00 C ATOM 212 CG PHE A 13 0.971 -0.276 -5.742 1.00 0.00 C ATOM 213 CD1 PHE A 13 1.140 -1.630 -5.983 1.00 0.00 C ATOM 214 CD2 PHE A 13 -0.174 0.347 -6.212 1.00 0.00 C ATOM 215 CE1 PHE A 13 0.188 -2.348 -6.681 1.00 0.00 C ATOM 216 CE2 PHE A 13 -1.130 -0.366 -6.910 1.00 0.00 C ATOM 217 CZ PHE A 13 -0.950 -1.716 -7.144 1.00 0.00 C ATOM 0 H PHE A 13 2.931 1.986 -3.237 1.00 0.00 H new ATOM 0 HA PHE A 13 1.206 -0.207 -3.120 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.737 1.557 -4.991 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.965 0.416 -5.502 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.026 -2.130 -5.621 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.321 1.402 -6.031 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.333 -3.402 -6.865 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.017 0.132 -7.272 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.697 -2.276 -7.687 1.00 0.00 H new ATOM 227 N TYR A 14 4.312 -1.064 -3.912 1.00 0.00 N ATOM 228 CA TYR A 14 5.245 -2.187 -3.903 1.00 0.00 C ATOM 229 C TYR A 14 5.366 -2.756 -2.496 1.00 0.00 C ATOM 230 O TYR A 14 5.548 -3.958 -2.322 1.00 0.00 O ATOM 231 CB TYR A 14 6.618 -1.753 -4.424 1.00 0.00 C ATOM 232 CG TYR A 14 6.991 -2.393 -5.743 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.941 -3.772 -5.906 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.393 -1.620 -6.825 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.281 -4.362 -7.109 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.734 -2.202 -8.030 1.00 0.00 C ATOM 237 CZ TYR A 14 7.675 -3.571 -8.165 1.00 0.00 C ATOM 238 OH TYR A 14 8.014 -4.155 -9.365 1.00 0.00 O ATOM 0 H TYR A 14 4.703 -0.189 -4.262 1.00 0.00 H new ATOM 0 HA TYR A 14 4.859 -2.963 -4.564 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.629 -0.669 -4.539 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.376 -2.002 -3.681 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.631 -4.393 -5.079 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.440 -0.546 -6.722 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.238 -5.435 -7.220 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.045 -1.587 -8.862 1.00 0.00 H new ATOM 0 HH TYR A 14 8.268 -3.460 -10.007 1.00 0.00 H new ATOM 248 N GLU A 15 5.238 -1.890 -1.492 1.00 0.00 N ATOM 249 CA GLU A 15 5.303 -2.332 -0.105 1.00 0.00 C ATOM 250 C GLU A 15 4.031 -3.092 0.231 1.00 0.00 C ATOM 251 O GLU A 15 4.086 -4.202 0.752 1.00 0.00 O ATOM 252 CB GLU A 15 5.489 -1.143 0.838 1.00 0.00 C ATOM 253 CG GLU A 15 6.951 -0.811 1.101 1.00 0.00 C ATOM 254 CD GLU A 15 7.376 -1.110 2.525 1.00 0.00 C ATOM 255 OE1 GLU A 15 6.496 -1.167 3.410 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.590 -1.287 2.756 1.00 0.00 O ATOM 0 H GLU A 15 5.090 -0.888 -1.613 1.00 0.00 H new ATOM 0 HA GLU A 15 6.163 -2.989 0.024 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.995 -0.269 0.413 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.996 -1.358 1.786 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.577 -1.379 0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.123 0.245 0.890 1.00 0.00 H new ATOM 263 N VAL A 16 2.883 -2.513 -0.127 1.00 0.00 N ATOM 264 CA VAL A 16 1.594 -3.169 0.081 1.00 0.00 C ATOM 265 C VAL A 16 1.725 -4.619 -0.323 1.00 0.00 C ATOM 266 O VAL A 16 1.264 -5.533 0.357 1.00 0.00 O ATOM 267 CB VAL A 16 0.512 -2.533 -0.797 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.797 -3.292 -0.677 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.331 -1.067 -0.445 1.00 0.00 C ATOM 0 H VAL A 16 2.821 -1.592 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 16 1.314 -3.067 1.129 1.00 0.00 H new ATOM 0 HB VAL A 16 0.835 -2.592 -1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.550 -2.821 -1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.650 -4.324 -0.995 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.133 -3.276 0.360 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.442 -0.633 -1.080 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.035 -0.978 0.600 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.270 -0.536 -0.603 1.00 0.00 H new ATOM 279 N LEU A 17 2.394 -4.785 -1.450 1.00 0.00 N ATOM 280 CA LEU A 17 2.667 -6.078 -2.024 1.00 0.00 C ATOM 281 C LEU A 17 3.843 -6.722 -1.284 1.00 0.00 C ATOM 282 O LEU A 17 3.853 -7.921 -1.003 1.00 0.00 O ATOM 283 CB LEU A 17 2.996 -5.883 -3.492 1.00 0.00 C ATOM 284 CG LEU A 17 1.873 -5.272 -4.324 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.282 -5.222 -5.782 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.588 -6.065 -4.161 1.00 0.00 C ATOM 0 H LEU A 17 2.766 -4.008 -1.996 1.00 0.00 H new ATOM 0 HA LEU A 17 1.803 -6.736 -1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.876 -5.245 -3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.263 -6.849 -3.921 1.00 0.00 H new ATOM 0 HG LEU A 17 1.690 -4.257 -3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.476 -4.785 -6.371 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.180 -4.613 -5.887 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.485 -6.232 -6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.199 -5.611 -4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.750 -7.092 -4.490 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.289 -6.063 -3.113 1.00 0.00 H new ATOM 298 N ASN A 18 4.822 -5.875 -0.965 1.00 0.00 N ATOM 299 CA ASN A 18 6.034 -6.253 -0.239 1.00 0.00 C ATOM 300 C ASN A 18 6.632 -7.576 -0.710 1.00 0.00 C ATOM 301 O ASN A 18 7.537 -7.596 -1.544 1.00 0.00 O ATOM 302 CB ASN A 18 5.766 -6.295 1.272 1.00 0.00 C ATOM 303 CG ASN A 18 6.539 -5.225 2.021 1.00 0.00 C ATOM 304 OD1 ASN A 18 7.763 -5.293 2.134 1.00 0.00 O ATOM 305 ND2 ASN A 18 5.828 -4.231 2.538 1.00 0.00 N ATOM 0 H ASN A 18 4.793 -4.885 -1.210 1.00 0.00 H new ATOM 0 HA ASN A 18 6.775 -5.483 -0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.699 -6.165 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.038 -7.276 1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.295 -3.484 3.053 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.815 -4.214 2.421 1.00 0.00 H new ATOM 312 N MET A 19 6.157 -8.675 -0.141 1.00 0.00 N ATOM 313 CA MET A 19 6.688 -9.993 -0.476 1.00 0.00 C ATOM 314 C MET A 19 5.588 -10.980 -0.863 1.00 0.00 C ATOM 315 O MET A 19 4.403 -10.718 -0.657 1.00 0.00 O ATOM 316 CB MET A 19 7.478 -10.535 0.715 1.00 0.00 C ATOM 317 CG MET A 19 8.982 -10.347 0.586 1.00 0.00 C ATOM 318 SD MET A 19 9.871 -10.804 2.086 1.00 0.00 S ATOM 319 CE MET A 19 10.451 -9.203 2.636 1.00 0.00 C ATOM 0 H MET A 19 5.408 -8.683 0.552 1.00 0.00 H new ATOM 0 HA MET A 19 7.339 -9.881 -1.343 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.135 -10.039 1.623 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.262 -11.597 0.830 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.349 -10.948 -0.246 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.195 -9.305 0.346 1.00 0.00 H new ATOM 0 HE1 MET A 19 11.021 -9.319 3.558 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.088 -8.763 1.869 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.598 -8.549 2.817 1.00 0.00 H new ATOM 329 N PRO A 20 5.977 -12.143 -1.427 1.00 0.00 N ATOM 330 CA PRO A 20 5.026 -13.178 -1.837 1.00 0.00 C ATOM 331 C PRO A 20 4.172 -13.674 -0.681 1.00 0.00 C ATOM 332 O PRO A 20 3.045 -14.127 -0.881 1.00 0.00 O ATOM 333 CB PRO A 20 5.921 -14.312 -2.370 1.00 0.00 C ATOM 334 CG PRO A 20 7.279 -14.028 -1.828 1.00 0.00 C ATOM 335 CD PRO A 20 7.368 -12.533 -1.702 1.00 0.00 C ATOM 0 HA PRO A 20 4.316 -12.801 -2.573 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.561 -15.286 -2.039 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.928 -14.329 -3.460 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.422 -14.511 -0.861 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.053 -14.411 -2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.038 -12.235 -0.896 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.744 -12.072 -2.616 1.00 0.00 H new ATOM 343 N ASN A 21 4.706 -13.570 0.537 1.00 0.00 N ATOM 344 CA ASN A 21 3.973 -13.996 1.730 1.00 0.00 C ATOM 345 C ASN A 21 2.555 -13.436 1.696 1.00 0.00 C ATOM 346 O ASN A 21 1.614 -14.052 2.199 1.00 0.00 O ATOM 347 CB ASN A 21 4.689 -13.529 2.997 1.00 0.00 C ATOM 348 CG ASN A 21 6.182 -13.795 2.955 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.982 -12.880 2.759 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.562 -15.054 3.140 1.00 0.00 N ATOM 0 H ASN A 21 5.637 -13.197 0.723 1.00 0.00 H new ATOM 0 HA ASN A 21 3.928 -15.085 1.740 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.518 -12.461 3.134 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.258 -14.035 3.861 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.553 -15.295 3.123 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.863 -15.780 3.299 1.00 0.00 H new ATOM 357 N LEU A 22 2.418 -12.267 1.078 1.00 0.00 N ATOM 358 CA LEU A 22 1.129 -11.609 0.939 1.00 0.00 C ATOM 359 C LEU A 22 0.898 -11.225 -0.513 1.00 0.00 C ATOM 360 O LEU A 22 1.840 -11.187 -1.304 1.00 0.00 O ATOM 361 CB LEU A 22 1.058 -10.377 1.843 1.00 0.00 C ATOM 362 CG LEU A 22 0.461 -9.111 1.227 1.00 0.00 C ATOM 363 CD1 LEU A 22 0.020 -8.162 2.325 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.464 -8.439 0.303 1.00 0.00 C ATOM 0 H LEU A 22 3.195 -11.753 0.662 1.00 0.00 H new ATOM 0 HA LEU A 22 0.344 -12.300 1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.473 -10.635 2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.067 -10.147 2.185 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.410 -9.386 0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.404 -7.262 1.880 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.732 -8.649 2.946 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.879 -7.892 2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.019 -7.540 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.356 -8.169 0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.737 -9.125 -0.498 1.00 0.00 H new ATOM 376 N ASN A 23 -0.358 -10.936 -0.845 1.00 0.00 N ATOM 377 CA ASN A 23 -0.757 -10.538 -2.204 1.00 0.00 C ATOM 378 C ASN A 23 -2.147 -11.082 -2.520 1.00 0.00 C ATOM 379 O ASN A 23 -2.376 -11.694 -3.564 1.00 0.00 O ATOM 380 CB ASN A 23 0.252 -11.020 -3.267 1.00 0.00 C ATOM 381 CG ASN A 23 -0.194 -10.722 -4.687 1.00 0.00 C ATOM 382 OD1 ASN A 23 -0.178 -9.573 -5.126 1.00 0.00 O ATOM 383 ND2 ASN A 23 -0.589 -11.761 -5.414 1.00 0.00 N ATOM 0 H ASN A 23 -1.133 -10.969 -0.183 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.773 -9.449 -2.236 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.216 -10.544 -3.087 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.402 -12.094 -3.157 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.895 -11.623 -6.377 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.586 -12.697 -5.009 1.00 0.00 H new ATOM 390 N GLU A 24 -3.072 -10.845 -1.604 1.00 0.00 N ATOM 391 CA GLU A 24 -4.449 -11.298 -1.770 1.00 0.00 C ATOM 392 C GLU A 24 -5.462 -10.199 -1.417 1.00 0.00 C ATOM 393 O GLU A 24 -5.841 -9.400 -2.273 1.00 0.00 O ATOM 394 CB GLU A 24 -4.695 -12.555 -0.928 1.00 0.00 C ATOM 395 CG GLU A 24 -6.158 -12.959 -0.831 1.00 0.00 C ATOM 396 CD GLU A 24 -6.341 -14.458 -0.723 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.417 -15.139 -0.233 1.00 0.00 O ATOM 398 OE2 GLU A 24 -7.411 -14.954 -1.129 1.00 0.00 O ATOM 0 H GLU A 24 -2.896 -10.341 -0.735 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.595 -11.541 -2.823 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.128 -13.382 -1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.308 -12.388 0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.607 -12.478 0.038 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.691 -12.594 -1.709 1.00 0.00 H new ATOM 405 N ASP A 25 -5.913 -10.179 -0.167 1.00 0.00 N ATOM 406 CA ASP A 25 -6.897 -9.200 0.287 1.00 0.00 C ATOM 407 C ASP A 25 -6.239 -7.940 0.839 1.00 0.00 C ATOM 408 O ASP A 25 -6.673 -6.823 0.567 1.00 0.00 O ATOM 409 CB ASP A 25 -7.783 -9.829 1.360 1.00 0.00 C ATOM 410 CG ASP A 25 -9.096 -10.344 0.802 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.541 -9.809 -0.230 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.663 -11.276 1.401 1.00 0.00 O ATOM 0 H ASP A 25 -5.611 -10.834 0.554 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.497 -8.907 -0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.246 -10.651 1.834 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.986 -9.092 2.137 1.00 0.00 H new ATOM 417 N GLN A 26 -5.207 -8.146 1.644 1.00 0.00 N ATOM 418 CA GLN A 26 -4.477 -7.055 2.289 1.00 0.00 C ATOM 419 C GLN A 26 -4.271 -5.861 1.377 1.00 0.00 C ATOM 420 O GLN A 26 -4.425 -4.711 1.791 1.00 0.00 O ATOM 421 CB GLN A 26 -3.114 -7.549 2.756 1.00 0.00 C ATOM 422 CG GLN A 26 -3.126 -8.162 4.145 1.00 0.00 C ATOM 423 CD GLN A 26 -3.751 -7.250 5.183 1.00 0.00 C ATOM 424 OE1 GLN A 26 -3.862 -6.041 4.978 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.167 -7.827 6.304 1.00 0.00 N ATOM 0 H GLN A 26 -4.849 -9.074 1.871 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.086 -6.731 3.132 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.743 -8.288 2.046 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.412 -6.715 2.743 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.675 -9.103 4.117 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.104 -8.397 4.442 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.055 -8.833 6.432 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.599 -7.265 7.037 1.00 0.00 H new ATOM 434 N ARG A 27 -3.897 -6.141 0.152 1.00 0.00 N ATOM 435 CA ARG A 27 -3.637 -5.088 -0.815 1.00 0.00 C ATOM 436 C ARG A 27 -4.923 -4.596 -1.444 1.00 0.00 C ATOM 437 O ARG A 27 -4.997 -3.466 -1.913 1.00 0.00 O ATOM 438 CB ARG A 27 -2.659 -5.567 -1.880 1.00 0.00 C ATOM 439 CG ARG A 27 -1.459 -6.300 -1.294 1.00 0.00 C ATOM 440 CD ARG A 27 -1.815 -7.719 -0.885 1.00 0.00 C ATOM 441 NE ARG A 27 -2.849 -8.289 -1.759 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.756 -8.361 -3.091 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.632 -8.025 -3.702 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.782 -8.796 -3.809 1.00 0.00 N ATOM 0 H ARG A 27 -3.764 -7.087 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.183 -4.249 -0.287 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.179 -6.228 -2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.310 -4.711 -2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.653 -6.324 -2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.086 -5.754 -0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.922 -8.344 -0.921 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.166 -7.724 0.147 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.694 -8.654 -1.321 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.830 -7.709 -3.157 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.567 -8.082 -4.718 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.646 -9.077 -3.346 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.707 -8.850 -4.825 1.00 0.00 H new ATOM 458 N ASN A 28 -5.954 -5.428 -1.438 1.00 0.00 N ATOM 459 CA ASN A 28 -7.231 -5.013 -1.993 1.00 0.00 C ATOM 460 C ASN A 28 -7.661 -3.697 -1.348 1.00 0.00 C ATOM 461 O ASN A 28 -8.068 -2.753 -2.027 1.00 0.00 O ATOM 462 CB ASN A 28 -8.290 -6.092 -1.763 1.00 0.00 C ATOM 463 CG ASN A 28 -9.258 -6.204 -2.919 1.00 0.00 C ATOM 464 OD1 ASN A 28 -9.862 -5.216 -3.340 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.415 -7.414 -3.442 1.00 0.00 N ATOM 0 H ASN A 28 -5.933 -6.376 -1.063 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.124 -4.867 -3.068 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.799 -7.053 -1.609 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.842 -5.867 -0.851 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.056 -7.553 -4.223 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.895 -8.205 -3.063 1.00 0.00 H new ATOM 472 N ALA A 29 -7.534 -3.638 -0.024 1.00 0.00 N ATOM 473 CA ALA A 29 -7.888 -2.441 0.725 1.00 0.00 C ATOM 474 C ALA A 29 -6.701 -1.489 0.827 1.00 0.00 C ATOM 475 O ALA A 29 -6.874 -0.278 0.961 1.00 0.00 O ATOM 476 CB ALA A 29 -8.389 -2.815 2.112 1.00 0.00 C ATOM 0 H ALA A 29 -7.188 -4.407 0.550 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.687 -1.929 0.189 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.650 -1.910 2.661 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.269 -3.451 2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.607 -3.352 2.649 1.00 0.00 H new ATOM 482 N PHE A 30 -5.492 -2.044 0.765 1.00 0.00 N ATOM 483 CA PHE A 30 -4.280 -1.238 0.851 1.00 0.00 C ATOM 484 C PHE A 30 -4.002 -0.532 -0.470 1.00 0.00 C ATOM 485 O PHE A 30 -3.702 0.662 -0.489 1.00 0.00 O ATOM 486 CB PHE A 30 -3.090 -2.098 1.281 1.00 0.00 C ATOM 487 CG PHE A 30 -2.988 -2.249 2.761 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.102 -2.535 3.536 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.770 -2.082 3.381 1.00 0.00 C ATOM 490 CE1 PHE A 30 -3.990 -2.647 4.906 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.653 -2.195 4.738 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.761 -2.476 5.510 1.00 0.00 C ATOM 0 H PHE A 30 -5.328 -3.045 0.656 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.432 -0.471 1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.178 -3.084 0.825 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.170 -1.652 0.902 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.064 -2.671 3.064 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.896 -1.859 2.787 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.862 -2.868 5.504 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.689 -2.064 5.208 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.667 -2.562 6.582 1.00 0.00 H new ATOM 502 N ILE A 31 -4.144 -1.248 -1.578 1.00 0.00 N ATOM 503 CA ILE A 31 -3.947 -0.648 -2.879 1.00 0.00 C ATOM 504 C ILE A 31 -4.902 0.535 -3.012 1.00 0.00 C ATOM 505 O ILE A 31 -4.561 1.565 -3.592 1.00 0.00 O ATOM 506 CB ILE A 31 -4.207 -1.663 -4.012 1.00 0.00 C ATOM 507 CG1 ILE A 31 -3.261 -2.865 -3.893 1.00 0.00 C ATOM 508 CG2 ILE A 31 -4.039 -0.988 -5.358 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.844 -4.148 -4.445 1.00 0.00 C ATOM 0 H ILE A 31 -4.393 -2.237 -1.596 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.912 -0.317 -2.966 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.230 -2.028 -3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.333 -2.641 -4.419 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.005 -3.013 -2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.224 -1.710 -6.153 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.748 -0.165 -5.443 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.023 -0.602 -5.447 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.122 -4.956 -4.328 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.756 -4.396 -3.903 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.074 -4.018 -5.502 1.00 0.00 H new ATOM 521 N GLN A 32 -6.096 0.378 -2.433 1.00 0.00 N ATOM 522 CA GLN A 32 -7.100 1.437 -2.446 1.00 0.00 C ATOM 523 C GLN A 32 -6.704 2.537 -1.463 1.00 0.00 C ATOM 524 O GLN A 32 -6.618 3.709 -1.832 1.00 0.00 O ATOM 525 CB GLN A 32 -8.475 0.874 -2.081 1.00 0.00 C ATOM 526 CG GLN A 32 -9.613 1.856 -2.305 1.00 0.00 C ATOM 527 CD GLN A 32 -10.705 1.293 -3.195 1.00 0.00 C ATOM 528 OE1 GLN A 32 -11.620 0.626 -2.722 1.00 0.00 O ATOM 529 NE2 GLN A 32 -10.607 1.561 -4.492 1.00 0.00 N ATOM 0 H GLN A 32 -6.387 -0.472 -1.951 1.00 0.00 H new ATOM 0 HA GLN A 32 -7.155 1.858 -3.450 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.659 -0.024 -2.671 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.468 0.571 -1.034 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.042 2.135 -1.342 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.218 2.767 -2.754 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -9.828 2.120 -4.840 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -11.311 1.208 -5.140 1.00 0.00 H new ATOM 538 N SER A 33 -6.437 2.145 -0.215 1.00 0.00 N ATOM 539 CA SER A 33 -6.017 3.093 0.820 1.00 0.00 C ATOM 540 C SER A 33 -4.862 3.942 0.317 1.00 0.00 C ATOM 541 O SER A 33 -4.687 5.093 0.716 1.00 0.00 O ATOM 542 CB SER A 33 -5.586 2.345 2.082 1.00 0.00 C ATOM 543 OG SER A 33 -6.688 2.103 2.938 1.00 0.00 O ATOM 0 H SER A 33 -6.504 1.178 0.103 1.00 0.00 H new ATOM 0 HA SER A 33 -6.862 3.739 1.057 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.123 1.398 1.806 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.832 2.926 2.612 1.00 0.00 H new ATOM 0 HG SER A 33 -7.181 1.317 2.623 1.00 0.00 H new ATOM 656 N SER A 41 -0.605 6.748 2.649 1.00 0.00 N ATOM 657 CA SER A 41 0.020 5.672 1.897 1.00 0.00 C ATOM 658 C SER A 41 1.122 5.013 2.713 1.00 0.00 C ATOM 659 O SER A 41 1.465 3.852 2.493 1.00 0.00 O ATOM 660 CB SER A 41 0.561 6.179 0.563 1.00 0.00 C ATOM 661 OG SER A 41 -0.467 6.205 -0.410 1.00 0.00 O ATOM 0 HA SER A 41 -0.742 4.922 1.686 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.977 7.179 0.689 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.374 5.536 0.225 1.00 0.00 H new ATOM 0 HG SER A 41 -0.440 7.058 -0.892 1.00 0.00 H new ATOM 667 N ALA A 42 1.646 5.745 3.679 1.00 0.00 N ATOM 668 CA ALA A 42 2.669 5.208 4.553 1.00 0.00 C ATOM 669 C ALA A 42 2.026 4.230 5.532 1.00 0.00 C ATOM 670 O ALA A 42 2.685 3.344 6.073 1.00 0.00 O ATOM 671 CB ALA A 42 3.390 6.324 5.294 1.00 0.00 C ATOM 0 H ALA A 42 1.380 6.710 3.877 1.00 0.00 H new ATOM 0 HA ALA A 42 3.413 4.681 3.955 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.153 5.896 5.944 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.861 6.994 4.574 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.674 6.883 5.896 1.00 0.00 H new ATOM 677 N ASN A 43 0.716 4.400 5.738 1.00 0.00 N ATOM 678 CA ASN A 43 -0.048 3.542 6.629 1.00 0.00 C ATOM 679 C ASN A 43 -0.190 2.172 5.996 1.00 0.00 C ATOM 680 O ASN A 43 0.064 1.144 6.623 1.00 0.00 O ATOM 681 CB ASN A 43 -1.433 4.147 6.846 1.00 0.00 C ATOM 682 CG ASN A 43 -1.525 4.940 8.137 1.00 0.00 C ATOM 683 OD1 ASN A 43 -2.490 4.809 8.890 1.00 0.00 O ATOM 684 ND2 ASN A 43 -0.521 5.766 8.397 1.00 0.00 N ATOM 0 H ASN A 43 0.165 5.133 5.292 1.00 0.00 H new ATOM 0 HA ASN A 43 0.464 3.453 7.587 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.678 4.797 6.006 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.176 3.350 6.859 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.528 6.325 9.250 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.259 5.842 7.744 1.00 0.00 H new ATOM 691 N VAL A 44 -0.569 2.187 4.728 1.00 0.00 N ATOM 692 CA VAL A 44 -0.719 0.969 3.956 1.00 0.00 C ATOM 693 C VAL A 44 0.616 0.244 3.885 1.00 0.00 C ATOM 694 O VAL A 44 0.700 -0.965 4.075 1.00 0.00 O ATOM 695 CB VAL A 44 -1.213 1.250 2.521 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.712 1.058 2.433 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.849 2.639 2.026 1.00 0.00 C ATOM 0 H VAL A 44 -0.780 3.040 4.210 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.466 0.353 4.457 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.704 0.534 1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -3.046 1.260 1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.964 0.032 2.701 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.208 1.744 3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.225 2.774 1.012 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.296 3.387 2.681 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.235 2.754 2.030 1.00 0.00 H new ATOM 707 N LEU A 45 1.659 1.017 3.624 1.00 0.00 N ATOM 708 CA LEU A 45 3.018 0.506 3.536 1.00 0.00 C ATOM 709 C LEU A 45 3.493 0.041 4.906 1.00 0.00 C ATOM 710 O LEU A 45 4.123 -1.006 5.038 1.00 0.00 O ATOM 711 CB LEU A 45 3.948 1.600 2.991 1.00 0.00 C ATOM 712 CG LEU A 45 5.450 1.345 3.156 1.00 0.00 C ATOM 713 CD1 LEU A 45 6.241 2.166 2.149 1.00 0.00 C ATOM 714 CD2 LEU A 45 5.898 1.665 4.575 1.00 0.00 C ATOM 0 H LEU A 45 1.586 2.022 3.466 1.00 0.00 H new ATOM 0 HA LEU A 45 3.037 -0.346 2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.736 1.734 1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.702 2.539 3.487 1.00 0.00 H new ATOM 0 HG LEU A 45 5.641 0.288 2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.306 1.974 2.279 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.943 1.888 1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.042 3.226 2.307 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.967 1.477 4.670 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.693 2.713 4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.355 1.035 5.279 1.00 0.00 H new ATOM 725 N ALA A 46 3.179 0.832 5.931 1.00 0.00 N ATOM 726 CA ALA A 46 3.563 0.499 7.294 1.00 0.00 C ATOM 727 C ALA A 46 3.066 -0.890 7.657 1.00 0.00 C ATOM 728 O ALA A 46 3.838 -1.760 8.072 1.00 0.00 O ATOM 729 CB ALA A 46 3.015 1.534 8.265 1.00 0.00 C ATOM 0 H ALA A 46 2.661 1.706 5.840 1.00 0.00 H new ATOM 0 HA ALA A 46 4.651 0.505 7.362 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.310 1.272 9.281 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.414 2.516 8.013 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.927 1.556 8.198 1.00 0.00 H new ATOM 735 N GLU A 47 1.773 -1.113 7.468 1.00 0.00 N ATOM 736 CA GLU A 47 1.207 -2.409 7.751 1.00 0.00 C ATOM 737 C GLU A 47 1.586 -3.371 6.638 1.00 0.00 C ATOM 738 O GLU A 47 1.758 -4.562 6.877 1.00 0.00 O ATOM 739 CB GLU A 47 -0.310 -2.327 7.918 1.00 0.00 C ATOM 740 CG GLU A 47 -0.759 -1.257 8.901 1.00 0.00 C ATOM 741 CD GLU A 47 -0.234 -1.495 10.302 1.00 0.00 C ATOM 742 OE1 GLU A 47 1.002 -1.572 10.468 1.00 0.00 O ATOM 743 OE2 GLU A 47 -1.058 -1.604 11.235 1.00 0.00 O ATOM 0 H GLU A 47 1.110 -0.419 7.124 1.00 0.00 H new ATOM 0 HA GLU A 47 1.611 -2.776 8.695 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.764 -2.129 6.947 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.683 -3.295 8.253 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.420 -0.282 8.551 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.848 -1.226 8.926 1.00 0.00 H new ATOM 750 N ALA A 48 1.753 -2.845 5.416 1.00 0.00 N ATOM 751 CA ALA A 48 2.147 -3.685 4.283 1.00 0.00 C ATOM 752 C ALA A 48 3.285 -4.614 4.678 1.00 0.00 C ATOM 753 O ALA A 48 3.409 -5.727 4.168 1.00 0.00 O ATOM 754 CB ALA A 48 2.554 -2.826 3.104 1.00 0.00 C ATOM 0 H ALA A 48 1.623 -1.858 5.192 1.00 0.00 H new ATOM 0 HA ALA A 48 1.290 -4.292 3.991 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.844 -3.466 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.715 -2.198 2.805 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.397 -2.195 3.387 1.00 0.00 H new ATOM 760 N GLN A 49 4.102 -4.140 5.606 1.00 0.00 N ATOM 761 CA GLN A 49 5.230 -4.899 6.110 1.00 0.00 C ATOM 762 C GLN A 49 4.780 -5.916 7.152 1.00 0.00 C ATOM 763 O GLN A 49 5.306 -7.028 7.222 1.00 0.00 O ATOM 764 CB GLN A 49 6.226 -3.934 6.734 1.00 0.00 C ATOM 765 CG GLN A 49 7.339 -3.508 5.796 1.00 0.00 C ATOM 766 CD GLN A 49 8.595 -4.341 5.961 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.917 -5.177 5.117 1.00 0.00 O ATOM 768 NE2 GLN A 49 9.313 -4.118 7.055 1.00 0.00 N ATOM 0 H GLN A 49 3.999 -3.218 6.029 1.00 0.00 H new ATOM 0 HA GLN A 49 5.692 -5.441 5.285 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.692 -3.047 7.075 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.666 -4.401 7.616 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.990 -3.585 4.766 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.577 -2.459 5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.010 -3.415 7.729 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.168 -4.649 7.221 1.00 0.00 H new ATOM 777 N LYS A 50 3.811 -5.521 7.971 1.00 0.00 N ATOM 778 CA LYS A 50 3.296 -6.391 9.025 1.00 0.00 C ATOM 779 C LYS A 50 2.341 -7.442 8.469 1.00 0.00 C ATOM 780 O LYS A 50 2.360 -8.591 8.898 1.00 0.00 O ATOM 781 CB LYS A 50 2.584 -5.556 10.099 1.00 0.00 C ATOM 782 CG LYS A 50 1.641 -6.359 10.992 1.00 0.00 C ATOM 783 CD LYS A 50 0.701 -5.450 11.767 1.00 0.00 C ATOM 784 CE LYS A 50 1.144 -5.285 13.211 1.00 0.00 C ATOM 785 NZ LYS A 50 0.033 -4.811 14.081 1.00 0.00 N ATOM 0 H LYS A 50 3.366 -4.604 7.926 1.00 0.00 H new ATOM 0 HA LYS A 50 4.145 -6.910 9.470 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.335 -5.072 10.724 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.017 -4.763 9.611 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.060 -7.050 10.381 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.223 -6.962 11.689 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.659 -4.473 11.285 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.308 -5.862 11.740 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.519 -6.237 13.587 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.970 -4.576 13.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.375 -4.711 15.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.308 -3.890 13.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.746 -5.500 14.056 1.00 0.00 H new ATOM 799 N LEU A 51 1.495 -7.034 7.534 1.00 0.00 N ATOM 800 CA LEU A 51 0.519 -7.943 6.945 1.00 0.00 C ATOM 801 C LEU A 51 1.214 -9.071 6.206 1.00 0.00 C ATOM 802 O LEU A 51 0.860 -10.239 6.349 1.00 0.00 O ATOM 803 CB LEU A 51 -0.432 -7.222 5.976 1.00 0.00 C ATOM 804 CG LEU A 51 -0.693 -5.742 6.257 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.721 -4.949 4.962 1.00 0.00 C ATOM 806 CD2 LEU A 51 -1.989 -5.567 7.024 1.00 0.00 C ATOM 0 H LEU A 51 1.464 -6.083 7.167 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.069 -8.346 7.769 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.026 -7.312 4.968 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.388 -7.745 5.983 1.00 0.00 H new ATOM 0 HG LEU A 51 0.121 -5.359 6.872 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.908 -3.898 5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.238 -5.048 4.454 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.513 -5.331 4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.158 -4.507 7.215 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.816 -5.967 6.437 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.926 -6.101 7.972 1.00 0.00 H new ATOM 818 N ASN A 52 2.209 -8.714 5.410 1.00 0.00 N ATOM 819 CA ASN A 52 2.951 -9.711 4.648 1.00 0.00 C ATOM 820 C ASN A 52 3.525 -10.763 5.577 1.00 0.00 C ATOM 821 O ASN A 52 3.557 -11.951 5.252 1.00 0.00 O ATOM 822 CB ASN A 52 4.079 -9.060 3.857 1.00 0.00 C ATOM 823 CG ASN A 52 4.777 -10.039 2.936 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.350 -10.256 1.801 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.858 -10.637 3.423 1.00 0.00 N ATOM 0 H ASN A 52 2.521 -7.752 5.274 1.00 0.00 H new ATOM 0 HA ASN A 52 2.260 -10.184 3.950 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.678 -8.235 3.269 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.806 -8.634 4.549 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.371 -11.307 2.851 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.175 -10.426 4.369 1.00 0.00 H new ATOM 832 N ASP A 53 3.975 -10.314 6.736 1.00 0.00 N ATOM 833 CA ASP A 53 4.547 -11.210 7.719 1.00 0.00 C ATOM 834 C ASP A 53 3.460 -11.784 8.627 1.00 0.00 C ATOM 835 O ASP A 53 3.622 -12.863 9.198 1.00 0.00 O ATOM 836 CB ASP A 53 5.606 -10.494 8.557 1.00 0.00 C ATOM 837 CG ASP A 53 6.659 -9.813 7.703 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.296 -9.233 6.659 1.00 0.00 O ATOM 839 OD2 ASP A 53 7.848 -9.860 8.082 1.00 0.00 O ATOM 0 H ASP A 53 3.954 -9.334 7.017 1.00 0.00 H new ATOM 0 HA ASP A 53 5.024 -12.031 7.184 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.122 -9.752 9.192 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.089 -11.213 9.219 1.00 0.00 H new ATOM 844 N VAL A 54 2.355 -11.049 8.761 1.00 0.00 N ATOM 845 CA VAL A 54 1.247 -11.477 9.605 1.00 0.00 C ATOM 846 C VAL A 54 0.801 -12.896 9.255 1.00 0.00 C ATOM 847 O VAL A 54 0.228 -13.601 10.084 1.00 0.00 O ATOM 848 CB VAL A 54 0.042 -10.503 9.507 1.00 0.00 C ATOM 849 CG1 VAL A 54 -0.837 -10.805 8.300 1.00 0.00 C ATOM 850 CG2 VAL A 54 -0.783 -10.568 10.775 1.00 0.00 C ATOM 0 H VAL A 54 2.207 -10.154 8.294 1.00 0.00 H new ATOM 0 HA VAL A 54 1.610 -11.468 10.633 1.00 0.00 H new ATOM 0 HB VAL A 54 0.442 -9.497 9.382 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.668 -10.100 8.270 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.248 -10.711 7.388 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.225 -11.821 8.378 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.626 -9.881 10.696 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.154 -11.583 10.916 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.164 -10.286 11.627 1.00 0.00 H new