USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 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 X(o=-4.7,f=-5.1) USER MOD Set 1.2: A 52 ASN : amide:sc= -4.65! C(o=-4.7!,f=-6.8!) USER MOD Set 2.1: A 18 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Set 2.2: A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.794 K(o=-0.79,f=-7.7!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.435 X(o=-0.44,f=-0.083) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -2.53 K(o=-2.5,f=-6.8!) USER MOD Single : A 26 GLN : amide:sc= -8.27! C(o=-8.3!,f=-9.8!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 33 SER OG : rot 77:sc= 0.22 USER MOD Single : A 41 SER OG : rot 100:sc= -1.64! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 50 LYS NZ :NH3+ 154:sc= -0.473 (180deg=-1.48!) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.028 6.935 -3.008 1.00 0.00 N ATOM 150 CA GLN A 9 1.149 5.820 -3.312 1.00 0.00 C ATOM 151 C GLN A 9 1.883 4.729 -4.095 1.00 0.00 C ATOM 152 O GLN A 9 1.784 3.549 -3.767 1.00 0.00 O ATOM 153 CB GLN A 9 -0.068 6.322 -4.094 1.00 0.00 C ATOM 154 CG GLN A 9 -0.811 5.239 -4.852 1.00 0.00 C ATOM 155 CD GLN A 9 -0.586 5.314 -6.351 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.545 5.218 -6.824 1.00 0.00 O ATOM 157 NE2 GLN A 9 -1.665 5.488 -7.104 1.00 0.00 N ATOM 0 HA GLN A 9 0.814 5.378 -2.374 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.758 6.803 -3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.258 7.086 -4.800 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.491 4.262 -4.489 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.878 5.322 -4.644 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.584 5.563 -6.668 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.575 5.547 -8.118 1.00 0.00 H new ATOM 166 N GLN A 10 2.617 5.128 -5.130 1.00 0.00 N ATOM 167 CA GLN A 10 3.353 4.172 -5.952 1.00 0.00 C ATOM 168 C GLN A 10 4.338 3.363 -5.110 1.00 0.00 C ATOM 169 O GLN A 10 4.381 2.133 -5.195 1.00 0.00 O ATOM 170 CB GLN A 10 4.102 4.900 -7.071 1.00 0.00 C ATOM 171 CG GLN A 10 4.421 4.015 -8.264 1.00 0.00 C ATOM 172 CD GLN A 10 5.013 4.789 -9.424 1.00 0.00 C ATOM 173 OE1 GLN A 10 4.325 5.579 -10.074 1.00 0.00 O ATOM 174 NE2 GLN A 10 6.294 4.568 -9.694 1.00 0.00 N ATOM 0 H GLN A 10 2.718 6.101 -5.418 1.00 0.00 H new ATOM 0 HA GLN A 10 2.631 3.483 -6.391 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.503 5.747 -7.407 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.031 5.306 -6.671 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.120 3.237 -7.957 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.511 3.514 -8.593 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.827 3.906 -9.131 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.745 5.061 -10.465 1.00 0.00 H new ATOM 183 N ASN A 11 5.124 4.060 -4.301 1.00 0.00 N ATOM 184 CA ASN A 11 6.108 3.408 -3.444 1.00 0.00 C ATOM 185 C ASN A 11 5.428 2.453 -2.467 1.00 0.00 C ATOM 186 O ASN A 11 6.014 1.451 -2.056 1.00 0.00 O ATOM 187 CB ASN A 11 6.921 4.460 -2.675 1.00 0.00 C ATOM 188 CG ASN A 11 8.392 4.434 -3.042 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.014 5.479 -3.235 1.00 0.00 O ATOM 190 ND2 ASN A 11 8.957 3.237 -3.141 1.00 0.00 N ATOM 0 H ASN A 11 5.100 5.076 -4.219 1.00 0.00 H new ATOM 0 HA ASN A 11 6.783 2.830 -4.076 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.515 5.451 -2.881 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.813 4.287 -1.604 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.944 3.158 -3.385 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.404 2.397 -2.973 1.00 0.00 H new ATOM 197 N ALA A 12 4.193 2.771 -2.096 1.00 0.00 N ATOM 198 CA ALA A 12 3.442 1.939 -1.165 1.00 0.00 C ATOM 199 C ALA A 12 2.921 0.672 -1.842 1.00 0.00 C ATOM 200 O ALA A 12 2.744 -0.353 -1.192 1.00 0.00 O ATOM 201 CB ALA A 12 2.301 2.734 -0.542 1.00 0.00 C ATOM 0 H ALA A 12 3.692 3.597 -2.425 1.00 0.00 H new ATOM 0 HA ALA A 12 4.120 1.628 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.750 2.098 0.151 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.706 3.591 -0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.630 3.083 -1.327 1.00 0.00 H new ATOM 207 N PHE A 13 2.688 0.741 -3.154 1.00 0.00 N ATOM 208 CA PHE A 13 2.200 -0.418 -3.909 1.00 0.00 C ATOM 209 C PHE A 13 3.141 -1.604 -3.729 1.00 0.00 C ATOM 210 O PHE A 13 2.718 -2.693 -3.342 1.00 0.00 O ATOM 211 CB PHE A 13 2.077 -0.071 -5.394 1.00 0.00 C ATOM 212 CG PHE A 13 1.573 -1.208 -6.237 1.00 0.00 C ATOM 213 CD1 PHE A 13 0.264 -1.645 -6.123 1.00 0.00 C ATOM 214 CD2 PHE A 13 2.411 -1.838 -7.143 1.00 0.00 C ATOM 215 CE1 PHE A 13 -0.201 -2.690 -6.897 1.00 0.00 C ATOM 216 CE2 PHE A 13 1.952 -2.885 -7.920 1.00 0.00 C ATOM 217 CZ PHE A 13 0.644 -3.313 -7.797 1.00 0.00 C ATOM 0 H PHE A 13 2.828 1.582 -3.715 1.00 0.00 H new ATOM 0 HA PHE A 13 1.216 -0.689 -3.527 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.404 0.779 -5.505 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.052 0.243 -5.767 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.401 -1.163 -5.421 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.434 -1.507 -7.243 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.225 -3.021 -6.799 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.615 -3.368 -8.622 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.283 -4.132 -8.402 1.00 0.00 H new ATOM 227 N TYR A 14 4.424 -1.382 -4.002 1.00 0.00 N ATOM 228 CA TYR A 14 5.424 -2.434 -3.857 1.00 0.00 C ATOM 229 C TYR A 14 5.482 -2.910 -2.413 1.00 0.00 C ATOM 230 O TYR A 14 5.731 -4.083 -2.150 1.00 0.00 O ATOM 231 CB TYR A 14 6.798 -1.936 -4.304 1.00 0.00 C ATOM 232 CG TYR A 14 6.774 -1.207 -5.629 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.369 -1.852 -6.791 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.157 0.126 -5.719 1.00 0.00 C ATOM 235 CE1 TYR A 14 6.346 -1.190 -8.005 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.136 0.795 -6.928 1.00 0.00 C ATOM 237 CZ TYR A 14 6.730 0.132 -8.067 1.00 0.00 C ATOM 238 OH TYR A 14 6.705 0.795 -9.273 1.00 0.00 O ATOM 0 H TYR A 14 4.794 -0.487 -4.323 1.00 0.00 H new ATOM 0 HA TYR A 14 5.137 -3.272 -4.493 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.201 -1.271 -3.540 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.477 -2.785 -4.378 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.067 -2.888 -6.745 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.476 0.648 -4.829 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.029 -1.706 -8.899 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.436 1.831 -6.981 1.00 0.00 H new ATOM 0 HH TYR A 14 7.004 1.719 -9.144 1.00 0.00 H new ATOM 248 N GLU A 15 5.230 -1.997 -1.478 1.00 0.00 N ATOM 249 CA GLU A 15 5.230 -2.342 -0.062 1.00 0.00 C ATOM 250 C GLU A 15 3.997 -3.172 0.253 1.00 0.00 C ATOM 251 O GLU A 15 4.104 -4.266 0.799 1.00 0.00 O ATOM 252 CB GLU A 15 5.262 -1.083 0.800 1.00 0.00 C ATOM 253 CG GLU A 15 6.558 -0.298 0.683 1.00 0.00 C ATOM 254 CD GLU A 15 7.685 -0.907 1.492 1.00 0.00 C ATOM 255 OE1 GLU A 15 8.071 -2.058 1.200 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.183 -0.234 2.420 1.00 0.00 O ATOM 0 H GLU A 15 5.024 -1.018 -1.676 1.00 0.00 H new ATOM 0 HA GLU A 15 6.123 -2.924 0.163 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.430 -0.438 0.518 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.109 -1.363 1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.854 -0.248 -0.365 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.389 0.726 1.016 1.00 0.00 H new ATOM 263 N VAL A 16 2.826 -2.668 -0.143 1.00 0.00 N ATOM 264 CA VAL A 16 1.575 -3.396 0.049 1.00 0.00 C ATOM 265 C VAL A 16 1.804 -4.857 -0.280 1.00 0.00 C ATOM 266 O VAL A 16 1.321 -5.767 0.394 1.00 0.00 O ATOM 267 CB VAL A 16 0.488 -2.864 -0.894 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.783 -3.674 -0.760 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.228 -1.388 -0.641 1.00 0.00 C ATOM 0 H VAL A 16 2.721 -1.761 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 16 1.254 -3.268 1.083 1.00 0.00 H new ATOM 0 HB VAL A 16 0.844 -2.969 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.540 -3.279 -1.438 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.579 -4.715 -1.011 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.147 -3.613 0.266 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.546 -1.033 -1.321 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.101 -1.248 0.389 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.145 -0.823 -0.809 1.00 0.00 H new ATOM 279 N LEU A 17 2.572 -5.039 -1.339 1.00 0.00 N ATOM 280 CA LEU A 17 2.939 -6.342 -1.838 1.00 0.00 C ATOM 281 C LEU A 17 4.132 -6.897 -1.048 1.00 0.00 C ATOM 282 O LEU A 17 4.192 -8.082 -0.722 1.00 0.00 O ATOM 283 CB LEU A 17 3.299 -6.202 -3.306 1.00 0.00 C ATOM 284 CG LEU A 17 2.147 -5.787 -4.216 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.589 -5.837 -5.663 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.939 -6.684 -4.000 1.00 0.00 C ATOM 0 H LEU A 17 2.962 -4.269 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 17 2.107 -7.036 -1.721 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.099 -5.468 -3.400 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.697 -7.153 -3.659 1.00 0.00 H new ATOM 0 HG LEU A 17 1.859 -4.765 -3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.761 -5.539 -6.307 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.427 -5.156 -5.811 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.897 -6.852 -5.914 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.130 -6.370 -4.659 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.208 -7.717 -4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.612 -6.610 -2.963 1.00 0.00 H new ATOM 298 N ASN A 18 5.072 -5.999 -0.752 1.00 0.00 N ATOM 299 CA ASN A 18 6.294 -6.303 -0.003 1.00 0.00 C ATOM 300 C ASN A 18 6.879 -7.676 -0.335 1.00 0.00 C ATOM 301 O ASN A 18 7.746 -7.796 -1.201 1.00 0.00 O ATOM 302 CB ASN A 18 6.053 -6.182 1.508 1.00 0.00 C ATOM 303 CG ASN A 18 7.348 -6.198 2.298 1.00 0.00 C ATOM 304 OD1 ASN A 18 7.629 -7.317 2.956 1.00 0.00 O flip ATOM 305 ND2 ASN A 18 8.090 -5.214 2.317 1.00 0.00 N flip ATOM 0 H ASN A 18 5.005 -5.020 -1.031 1.00 0.00 H new ATOM 0 HA ASN A 18 7.031 -5.562 -0.313 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.514 -5.257 1.715 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.417 -7.003 1.840 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.836 -4.374 1.797 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.958 -5.240 2.853 1.00 0.00 H new ATOM 312 N MET A 19 6.431 -8.700 0.379 1.00 0.00 N ATOM 313 CA MET A 19 6.944 -10.054 0.182 1.00 0.00 C ATOM 314 C MET A 19 5.847 -11.032 -0.239 1.00 0.00 C ATOM 315 O MET A 19 4.661 -10.702 -0.208 1.00 0.00 O ATOM 316 CB MET A 19 7.611 -10.540 1.471 1.00 0.00 C ATOM 317 CG MET A 19 9.130 -10.487 1.427 1.00 0.00 C ATOM 318 SD MET A 19 9.890 -11.110 2.939 1.00 0.00 S ATOM 319 CE MET A 19 10.627 -9.613 3.592 1.00 0.00 C ATOM 0 H MET A 19 5.714 -8.621 1.100 1.00 0.00 H new ATOM 0 HA MET A 19 7.674 -10.019 -0.627 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.258 -9.932 2.304 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.297 -11.565 1.669 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.486 -11.071 0.579 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.449 -9.458 1.262 1.00 0.00 H new ATOM 0 HE1 MET A 19 11.136 -9.837 4.530 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.346 -9.218 2.874 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.848 -8.872 3.770 1.00 0.00 H new ATOM 329 N PRO A 20 6.238 -12.260 -0.642 1.00 0.00 N ATOM 330 CA PRO A 20 5.289 -13.294 -1.074 1.00 0.00 C ATOM 331 C PRO A 20 4.402 -13.787 0.065 1.00 0.00 C ATOM 332 O PRO A 20 3.293 -14.265 -0.173 1.00 0.00 O ATOM 333 CB PRO A 20 6.188 -14.424 -1.574 1.00 0.00 C ATOM 334 CG PRO A 20 7.485 -14.218 -0.875 1.00 0.00 C ATOM 335 CD PRO A 20 7.634 -12.733 -0.710 1.00 0.00 C ATOM 0 HA PRO A 20 4.599 -12.915 -1.828 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.763 -15.400 -1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.311 -14.382 -2.656 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.491 -14.721 0.092 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.311 -14.631 -1.454 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.189 -12.482 0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.170 -12.287 -1.547 1.00 0.00 H new ATOM 343 N ASN A 21 4.890 -13.665 1.303 1.00 0.00 N ATOM 344 CA ASN A 21 4.125 -14.095 2.474 1.00 0.00 C ATOM 345 C ASN A 21 2.671 -13.658 2.343 1.00 0.00 C ATOM 346 O ASN A 21 1.752 -14.359 2.767 1.00 0.00 O ATOM 347 CB ASN A 21 4.734 -13.515 3.752 1.00 0.00 C ATOM 348 CG ASN A 21 5.953 -14.287 4.213 1.00 0.00 C ATOM 349 OD1 ASN A 21 7.084 -13.818 4.084 1.00 0.00 O ATOM 350 ND2 ASN A 21 5.730 -15.479 4.755 1.00 0.00 N ATOM 0 H ASN A 21 5.807 -13.274 1.518 1.00 0.00 H new ATOM 0 HA ASN A 21 4.163 -15.183 2.532 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.010 -12.475 3.580 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.984 -13.519 4.543 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.513 -16.044 5.084 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.776 -15.829 4.842 1.00 0.00 H new ATOM 357 N LEU A 22 2.481 -12.500 1.723 1.00 0.00 N ATOM 358 CA LEU A 22 1.157 -11.956 1.490 1.00 0.00 C ATOM 359 C LEU A 22 0.890 -11.900 -0.013 1.00 0.00 C ATOM 360 O LEU A 22 1.402 -12.728 -0.763 1.00 0.00 O ATOM 361 CB LEU A 22 1.044 -10.569 2.106 1.00 0.00 C ATOM 362 CG LEU A 22 -0.196 -10.350 2.973 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.279 -8.898 3.383 1.00 0.00 C ATOM 364 CD2 LEU A 22 -1.463 -10.772 2.239 1.00 0.00 C ATOM 0 H LEU A 22 3.240 -11.917 1.370 1.00 0.00 H new ATOM 0 HA LEU A 22 0.412 -12.599 1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.931 -10.383 2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.045 -9.830 1.305 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.110 -10.970 3.865 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.164 -8.744 4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.612 -8.629 3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.345 -8.272 2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.328 -10.605 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.568 -10.184 1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.400 -11.830 1.983 1.00 0.00 H new ATOM 376 N ASN A 23 0.103 -10.913 -0.442 1.00 0.00 N ATOM 377 CA ASN A 23 -0.225 -10.721 -1.858 1.00 0.00 C ATOM 378 C ASN A 23 -1.515 -11.441 -2.230 1.00 0.00 C ATOM 379 O ASN A 23 -1.591 -12.126 -3.251 1.00 0.00 O ATOM 380 CB ASN A 23 0.916 -11.175 -2.779 1.00 0.00 C ATOM 381 CG ASN A 23 0.726 -10.700 -4.206 1.00 0.00 C ATOM 382 OD1 ASN A 23 -0.398 -10.485 -4.659 1.00 0.00 O ATOM 383 ND2 ASN A 23 1.830 -10.534 -4.926 1.00 0.00 N ATOM 0 H ASN A 23 -0.325 -10.225 0.178 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.368 -9.650 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.863 -10.796 -2.395 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.980 -12.263 -2.766 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.765 -10.217 -5.893 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.742 -10.724 -4.512 1.00 0.00 H new ATOM 390 N GLU A 24 -2.528 -11.262 -1.398 1.00 0.00 N ATOM 391 CA GLU A 24 -3.830 -11.869 -1.634 1.00 0.00 C ATOM 392 C GLU A 24 -4.977 -10.890 -1.350 1.00 0.00 C ATOM 393 O GLU A 24 -5.455 -10.204 -2.254 1.00 0.00 O ATOM 394 CB GLU A 24 -3.978 -13.141 -0.788 1.00 0.00 C ATOM 395 CG GLU A 24 -5.411 -13.634 -0.651 1.00 0.00 C ATOM 396 CD GLU A 24 -5.493 -15.136 -0.468 1.00 0.00 C ATOM 397 OE1 GLU A 24 -4.614 -15.704 0.209 1.00 0.00 O ATOM 398 OE2 GLU A 24 -6.439 -15.745 -1.004 1.00 0.00 O ATOM 0 H GLU A 24 -2.474 -10.699 -0.549 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.889 -12.135 -2.689 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.374 -13.932 -1.232 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.574 -12.952 0.206 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.881 -13.141 0.200 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.977 -13.348 -1.538 1.00 0.00 H new ATOM 405 N ASP A 25 -5.427 -10.850 -0.104 1.00 0.00 N ATOM 406 CA ASP A 25 -6.532 -9.984 0.298 1.00 0.00 C ATOM 407 C ASP A 25 -6.068 -8.611 0.777 1.00 0.00 C ATOM 408 O ASP A 25 -6.571 -7.576 0.339 1.00 0.00 O ATOM 409 CB ASP A 25 -7.309 -10.669 1.417 1.00 0.00 C ATOM 410 CG ASP A 25 -8.528 -11.402 0.912 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.262 -10.827 0.082 1.00 0.00 O ATOM 412 OD2 ASP A 25 -8.749 -12.551 1.344 1.00 0.00 O ATOM 0 H ASP A 25 -5.041 -11.412 0.654 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.158 -9.822 -0.579 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.654 -11.372 1.932 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.616 -9.923 2.151 1.00 0.00 H new ATOM 417 N GLN A 26 -5.139 -8.630 1.718 1.00 0.00 N ATOM 418 CA GLN A 26 -4.604 -7.420 2.342 1.00 0.00 C ATOM 419 C GLN A 26 -4.386 -6.277 1.372 1.00 0.00 C ATOM 420 O GLN A 26 -4.630 -5.115 1.700 1.00 0.00 O ATOM 421 CB GLN A 26 -3.289 -7.742 3.034 1.00 0.00 C ATOM 422 CG GLN A 26 -3.436 -8.003 4.521 1.00 0.00 C ATOM 423 CD GLN A 26 -3.942 -6.790 5.277 1.00 0.00 C ATOM 424 OE1 GLN A 26 -3.819 -5.659 4.809 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.516 -7.022 6.451 1.00 0.00 N ATOM 0 H GLN A 26 -4.728 -9.491 2.077 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.356 -7.087 3.057 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.844 -8.618 2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.597 -6.913 2.885 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.123 -8.835 4.674 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.472 -8.306 4.930 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.596 -7.977 6.800 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.877 -6.245 7.005 1.00 0.00 H new ATOM 434 N ARG A 27 -3.901 -6.600 0.196 1.00 0.00 N ATOM 435 CA ARG A 27 -3.623 -5.581 -0.801 1.00 0.00 C ATOM 436 C ARG A 27 -4.874 -5.200 -1.558 1.00 0.00 C ATOM 437 O ARG A 27 -4.970 -4.100 -2.093 1.00 0.00 O ATOM 438 CB ARG A 27 -2.534 -6.038 -1.758 1.00 0.00 C ATOM 439 CG ARG A 27 -1.356 -6.679 -1.042 1.00 0.00 C ATOM 440 CD ARG A 27 -1.669 -8.106 -0.635 1.00 0.00 C ATOM 441 NE ARG A 27 -2.613 -8.738 -1.566 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.439 -8.814 -2.891 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.318 -8.383 -3.449 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.384 -9.338 -3.659 1.00 0.00 N ATOM 0 H ARG A 27 -3.690 -7.554 -0.097 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.265 -4.695 -0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.955 -6.751 -2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.182 -5.184 -2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.482 -6.668 -1.693 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.103 -6.094 -0.158 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.747 -8.686 -0.601 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.088 -8.115 0.371 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.461 -9.148 -1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.578 -7.989 -2.868 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.195 -8.445 -4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.247 -9.685 -3.241 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.248 -9.394 -4.668 1.00 0.00 H new ATOM 458 N ASN A 28 -5.852 -6.092 -1.594 1.00 0.00 N ATOM 459 CA ASN A 28 -7.096 -5.775 -2.280 1.00 0.00 C ATOM 460 C ASN A 28 -7.634 -4.445 -1.757 1.00 0.00 C ATOM 461 O ASN A 28 -8.058 -3.579 -2.527 1.00 0.00 O ATOM 462 CB ASN A 28 -8.116 -6.885 -2.070 1.00 0.00 C ATOM 463 CG ASN A 28 -9.005 -7.087 -3.284 1.00 0.00 C ATOM 464 OD1 ASN A 28 -9.678 -6.162 -3.737 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.015 -8.306 -3.821 1.00 0.00 N ATOM 0 H ASN A 28 -5.813 -7.018 -1.168 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.907 -5.689 -3.350 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.596 -7.816 -1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.735 -6.648 -1.205 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.595 -8.499 -4.637 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.442 -9.047 -3.416 1.00 0.00 H new ATOM 472 N ALA A 29 -7.578 -4.279 -0.439 1.00 0.00 N ATOM 473 CA ALA A 29 -8.031 -3.052 0.200 1.00 0.00 C ATOM 474 C ALA A 29 -6.898 -2.037 0.277 1.00 0.00 C ATOM 475 O ALA A 29 -7.125 -0.831 0.193 1.00 0.00 O ATOM 476 CB ALA A 29 -8.576 -3.350 1.588 1.00 0.00 C ATOM 0 H ALA A 29 -7.222 -4.983 0.208 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.832 -2.624 -0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.911 -2.423 2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.416 -4.041 1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.792 -3.800 2.198 1.00 0.00 H new ATOM 482 N PHE A 30 -5.674 -2.535 0.435 1.00 0.00 N ATOM 483 CA PHE A 30 -4.506 -1.671 0.518 1.00 0.00 C ATOM 484 C PHE A 30 -4.207 -1.038 -0.836 1.00 0.00 C ATOM 485 O PHE A 30 -4.059 0.177 -0.933 1.00 0.00 O ATOM 486 CB PHE A 30 -3.296 -2.449 1.045 1.00 0.00 C ATOM 487 CG PHE A 30 -3.229 -2.471 2.538 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.346 -2.769 3.303 1.00 0.00 C ATOM 489 CD2 PHE A 30 -2.047 -2.165 3.174 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.272 -2.764 4.680 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.968 -2.153 4.542 1.00 0.00 C ATOM 492 CZ PHE A 30 -3.079 -2.453 5.303 1.00 0.00 C ATOM 0 H PHE A 30 -5.468 -3.531 0.508 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.721 -0.867 1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.337 -3.472 0.672 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.383 -2.003 0.651 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.281 -3.007 2.817 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.171 -1.931 2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.145 -3.003 5.270 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.034 -1.908 5.026 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.016 -2.445 6.381 1.00 0.00 H new ATOM 502 N ILE A 31 -4.158 -1.850 -1.890 1.00 0.00 N ATOM 503 CA ILE A 31 -3.915 -1.332 -3.221 1.00 0.00 C ATOM 504 C ILE A 31 -4.890 -0.196 -3.509 1.00 0.00 C ATOM 505 O ILE A 31 -4.512 0.844 -4.050 1.00 0.00 O ATOM 506 CB ILE A 31 -4.076 -2.429 -4.295 1.00 0.00 C ATOM 507 CG1 ILE A 31 -3.103 -3.586 -4.035 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.841 -1.837 -5.670 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.580 -4.909 -4.596 1.00 0.00 C ATOM 0 H ILE A 31 -4.283 -2.861 -1.842 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.888 -0.968 -3.259 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.091 -2.823 -4.247 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.135 -3.342 -4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.951 -3.689 -2.961 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.956 -2.614 -6.425 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.566 -1.044 -5.853 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.833 -1.427 -5.722 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.845 -5.683 -4.377 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.534 -5.175 -4.140 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.705 -4.823 -5.675 1.00 0.00 H new ATOM 521 N GLN A 32 -6.148 -0.394 -3.116 1.00 0.00 N ATOM 522 CA GLN A 32 -7.172 0.625 -3.307 1.00 0.00 C ATOM 523 C GLN A 32 -6.892 1.814 -2.395 1.00 0.00 C ATOM 524 O GLN A 32 -7.071 2.968 -2.785 1.00 0.00 O ATOM 525 CB GLN A 32 -8.558 0.054 -3.015 1.00 0.00 C ATOM 526 CG GLN A 32 -8.973 -1.045 -3.977 1.00 0.00 C ATOM 527 CD GLN A 32 -10.363 -1.568 -3.702 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.645 -1.885 -2.444 1.00 0.00 O flip ATOM 529 NE2 GLN A 32 -11.182 -1.686 -4.611 1.00 0.00 N flip ATOM 0 H GLN A 32 -6.479 -1.247 -2.666 1.00 0.00 H new ATOM 0 HA GLN A 32 -7.148 0.956 -4.345 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.574 -0.338 -1.998 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.291 0.860 -3.058 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.928 -0.665 -4.998 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.261 -1.867 -3.912 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.926 -1.431 -5.565 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.118 -2.039 -4.411 1.00 0.00 H new ATOM 538 N SER A 33 -6.434 1.522 -1.178 1.00 0.00 N ATOM 539 CA SER A 33 -6.108 2.562 -0.208 1.00 0.00 C ATOM 540 C SER A 33 -5.070 3.515 -0.784 1.00 0.00 C ATOM 541 O SER A 33 -5.104 4.720 -0.534 1.00 0.00 O ATOM 542 CB SER A 33 -5.586 1.942 1.085 1.00 0.00 C ATOM 543 OG SER A 33 -6.653 1.589 1.949 1.00 0.00 O ATOM 0 H SER A 33 -6.281 0.571 -0.842 1.00 0.00 H new ATOM 0 HA SER A 33 -7.017 3.122 0.014 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.993 1.057 0.854 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.924 2.647 1.589 1.00 0.00 H new ATOM 0 HG SER A 33 -7.070 0.761 1.632 1.00 0.00 H new ATOM 656 N SER A 41 -0.891 6.587 1.946 1.00 0.00 N ATOM 657 CA SER A 41 -0.251 5.459 1.286 1.00 0.00 C ATOM 658 C SER A 41 0.869 4.894 2.147 1.00 0.00 C ATOM 659 O SER A 41 1.240 3.729 2.024 1.00 0.00 O ATOM 660 CB SER A 41 0.270 5.861 -0.091 1.00 0.00 C ATOM 661 OG SER A 41 -0.742 5.720 -1.071 1.00 0.00 O ATOM 0 HA SER A 41 -0.998 4.677 1.149 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.617 6.894 -0.066 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.128 5.242 -0.355 1.00 0.00 H new ATOM 0 HG SER A 41 -1.140 6.596 -1.259 1.00 0.00 H new ATOM 667 N ALA A 42 1.387 5.713 3.044 1.00 0.00 N ATOM 668 CA ALA A 42 2.426 5.263 3.946 1.00 0.00 C ATOM 669 C ALA A 42 1.825 4.287 4.954 1.00 0.00 C ATOM 670 O ALA A 42 2.525 3.464 5.542 1.00 0.00 O ATOM 671 CB ALA A 42 3.080 6.441 4.651 1.00 0.00 C ATOM 0 H ALA A 42 1.106 6.686 3.166 1.00 0.00 H new ATOM 0 HA ALA A 42 3.203 4.754 3.375 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.857 6.077 5.323 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.523 7.107 3.911 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.329 6.984 5.225 1.00 0.00 H new ATOM 677 N ASN A 43 0.508 4.392 5.136 1.00 0.00 N ATOM 678 CA ASN A 43 -0.226 3.534 6.054 1.00 0.00 C ATOM 679 C ASN A 43 -0.344 2.141 5.469 1.00 0.00 C ATOM 680 O ASN A 43 -0.069 1.140 6.131 1.00 0.00 O ATOM 681 CB ASN A 43 -1.625 4.107 6.263 1.00 0.00 C ATOM 682 CG ASN A 43 -2.227 3.714 7.598 1.00 0.00 C ATOM 683 OD1 ASN A 43 -2.309 2.532 7.930 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.652 4.707 8.369 1.00 0.00 N ATOM 0 H ASN A 43 -0.075 5.074 4.650 1.00 0.00 H new ATOM 0 HA ASN A 43 0.304 3.484 7.005 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.581 5.194 6.195 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.277 3.763 5.460 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.067 4.505 9.278 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.563 5.672 8.052 1.00 0.00 H new ATOM 691 N VAL A 44 -0.740 2.098 4.207 1.00 0.00 N ATOM 692 CA VAL A 44 -0.885 0.849 3.488 1.00 0.00 C ATOM 693 C VAL A 44 0.432 0.081 3.491 1.00 0.00 C ATOM 694 O VAL A 44 0.470 -1.109 3.797 1.00 0.00 O ATOM 695 CB VAL A 44 -1.337 1.067 2.032 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.836 0.891 1.912 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.940 2.430 1.494 1.00 0.00 C ATOM 0 H VAL A 44 -0.968 2.926 3.657 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.656 0.274 4.002 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.826 0.315 1.431 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -3.139 1.048 0.877 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.110 -0.118 2.221 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.340 1.616 2.552 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.284 2.529 0.464 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.395 3.209 2.105 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.145 2.532 1.526 1.00 0.00 H new ATOM 707 N LEU A 45 1.511 0.778 3.161 1.00 0.00 N ATOM 708 CA LEU A 45 2.837 0.172 3.137 1.00 0.00 C ATOM 709 C LEU A 45 3.309 -0.108 4.554 1.00 0.00 C ATOM 710 O LEU A 45 3.878 -1.163 4.833 1.00 0.00 O ATOM 711 CB LEU A 45 3.845 1.067 2.408 1.00 0.00 C ATOM 712 CG LEU A 45 4.041 2.469 2.986 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.000 2.431 4.169 1.00 0.00 C ATOM 714 CD2 LEU A 45 4.562 3.415 1.910 1.00 0.00 C ATOM 0 H LEU A 45 1.495 1.765 2.906 1.00 0.00 H new ATOM 0 HA LEU A 45 2.769 -0.769 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.810 0.561 2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.528 1.165 1.370 1.00 0.00 H new ATOM 0 HG LEU A 45 3.077 2.836 3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.127 3.438 4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.594 1.782 4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.966 2.046 3.842 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.697 4.410 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.517 3.048 1.534 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.845 3.465 1.091 1.00 0.00 H new ATOM 725 N ALA A 46 3.052 0.837 5.456 1.00 0.00 N ATOM 726 CA ALA A 46 3.436 0.674 6.851 1.00 0.00 C ATOM 727 C ALA A 46 2.941 -0.666 7.365 1.00 0.00 C ATOM 728 O ALA A 46 3.707 -1.473 7.902 1.00 0.00 O ATOM 729 CB ALA A 46 2.877 1.812 7.694 1.00 0.00 C ATOM 0 H ALA A 46 2.582 1.717 5.245 1.00 0.00 H new ATOM 0 HA ALA A 46 4.523 0.700 6.926 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.174 1.674 8.734 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.267 2.762 7.328 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.789 1.816 7.624 1.00 0.00 H new ATOM 735 N GLU A 47 1.656 -0.922 7.163 1.00 0.00 N ATOM 736 CA GLU A 47 1.086 -2.179 7.577 1.00 0.00 C ATOM 737 C GLU A 47 1.505 -3.255 6.590 1.00 0.00 C ATOM 738 O GLU A 47 1.702 -4.403 6.971 1.00 0.00 O ATOM 739 CB GLU A 47 -0.439 -2.096 7.679 1.00 0.00 C ATOM 740 CG GLU A 47 -0.961 -0.724 8.084 1.00 0.00 C ATOM 741 CD GLU A 47 -1.887 -0.780 9.282 1.00 0.00 C ATOM 742 OE1 GLU A 47 -1.724 -1.695 10.117 1.00 0.00 O ATOM 743 OE2 GLU A 47 -2.777 0.090 9.387 1.00 0.00 O ATOM 0 H GLU A 47 1.001 -0.278 6.719 1.00 0.00 H new ATOM 0 HA GLU A 47 1.457 -2.428 8.571 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.872 -2.368 6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.785 -2.833 8.404 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.118 -0.072 8.312 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.490 -0.278 7.242 1.00 0.00 H new ATOM 750 N ALA A 48 1.676 -2.876 5.315 1.00 0.00 N ATOM 751 CA ALA A 48 2.105 -3.839 4.297 1.00 0.00 C ATOM 752 C ALA A 48 3.269 -4.675 4.803 1.00 0.00 C ATOM 753 O ALA A 48 3.460 -5.820 4.392 1.00 0.00 O ATOM 754 CB ALA A 48 2.493 -3.125 3.022 1.00 0.00 C ATOM 0 H ALA A 48 1.527 -1.927 4.971 1.00 0.00 H new ATOM 0 HA ALA A 48 1.267 -4.504 4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.809 -3.856 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.637 -2.567 2.643 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.313 -2.437 3.226 1.00 0.00 H new ATOM 760 N GLN A 49 4.037 -4.087 5.705 1.00 0.00 N ATOM 761 CA GLN A 49 5.179 -4.745 6.295 1.00 0.00 C ATOM 762 C GLN A 49 4.732 -5.668 7.426 1.00 0.00 C ATOM 763 O GLN A 49 5.286 -6.751 7.615 1.00 0.00 O ATOM 764 CB GLN A 49 6.140 -3.670 6.795 1.00 0.00 C ATOM 765 CG GLN A 49 6.391 -3.705 8.291 1.00 0.00 C ATOM 766 CD GLN A 49 7.459 -2.722 8.729 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.493 -2.580 8.077 1.00 0.00 O ATOM 768 NE2 GLN A 49 7.213 -2.038 9.841 1.00 0.00 N ATOM 0 H GLN A 49 3.882 -3.138 6.046 1.00 0.00 H new ATOM 0 HA GLN A 49 5.687 -5.366 5.557 1.00 0.00 H new ATOM 0 HB2 GLN A 49 7.092 -3.780 6.276 1.00 0.00 H new ATOM 0 HB3 GLN A 49 5.743 -2.691 6.528 1.00 0.00 H new ATOM 0 HG2 GLN A 49 5.462 -3.484 8.816 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.689 -4.712 8.582 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.342 -2.188 10.350 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.895 -1.363 10.186 1.00 0.00 H new ATOM 777 N LYS A 50 3.720 -5.230 8.169 1.00 0.00 N ATOM 778 CA LYS A 50 3.191 -6.019 9.277 1.00 0.00 C ATOM 779 C LYS A 50 2.259 -7.115 8.770 1.00 0.00 C ATOM 780 O LYS A 50 2.301 -8.245 9.247 1.00 0.00 O ATOM 781 CB LYS A 50 2.444 -5.121 10.270 1.00 0.00 C ATOM 782 CG LYS A 50 1.472 -5.874 11.174 1.00 0.00 C ATOM 783 CD LYS A 50 0.700 -4.926 12.077 1.00 0.00 C ATOM 784 CE LYS A 50 -0.611 -4.493 11.440 1.00 0.00 C ATOM 785 NZ LYS A 50 -1.411 -5.657 10.967 1.00 0.00 N ATOM 0 H LYS A 50 3.251 -4.336 8.025 1.00 0.00 H new ATOM 0 HA LYS A 50 4.034 -6.486 9.786 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.172 -4.598 10.891 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.894 -4.361 9.715 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.773 -6.445 10.563 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.022 -6.591 11.783 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.499 -5.414 13.031 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.310 -4.048 12.290 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.194 -3.922 12.162 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.405 -3.829 10.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.419 -5.403 10.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.108 -5.919 10.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.265 -6.462 11.608 1.00 0.00 H new ATOM 799 N LEU A 51 1.412 -6.767 7.810 1.00 0.00 N ATOM 800 CA LEU A 51 0.459 -7.717 7.247 1.00 0.00 C ATOM 801 C LEU A 51 1.192 -8.888 6.613 1.00 0.00 C ATOM 802 O LEU A 51 0.873 -10.049 6.859 1.00 0.00 O ATOM 803 CB LEU A 51 -0.451 -7.065 6.194 1.00 0.00 C ATOM 804 CG LEU A 51 -0.764 -5.581 6.389 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.827 -4.865 5.048 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.062 -5.408 7.154 1.00 0.00 C ATOM 0 H LEU A 51 1.365 -5.833 7.404 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.165 -8.067 8.069 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.014 -7.190 5.216 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.393 -7.612 6.171 1.00 0.00 H new ATOM 0 HG LEU A 51 0.039 -5.133 6.974 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.051 -3.810 5.209 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.133 -4.959 4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.608 -5.312 4.433 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.269 -4.346 7.284 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.877 -5.871 6.598 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.974 -5.882 8.131 1.00 0.00 H new ATOM 818 N ASN A 52 2.183 -8.574 5.792 1.00 0.00 N ATOM 819 CA ASN A 52 2.964 -9.609 5.126 1.00 0.00 C ATOM 820 C ASN A 52 3.551 -10.563 6.148 1.00 0.00 C ATOM 821 O ASN A 52 3.642 -11.769 5.918 1.00 0.00 O ATOM 822 CB ASN A 52 4.091 -8.989 4.311 1.00 0.00 C ATOM 823 CG ASN A 52 4.877 -10.019 3.528 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.507 -10.391 2.415 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.975 -10.490 4.112 1.00 0.00 N ATOM 0 H ASN A 52 2.465 -7.619 5.571 1.00 0.00 H new ATOM 0 HA ASN A 52 2.300 -10.157 4.457 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.675 -8.254 3.622 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.765 -8.453 4.979 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.547 -11.187 3.636 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.245 -10.154 5.036 1.00 0.00 H new ATOM 832 N ASP A 53 3.952 -10.003 7.279 1.00 0.00 N ATOM 833 CA ASP A 53 4.533 -10.790 8.345 1.00 0.00 C ATOM 834 C ASP A 53 3.452 -11.343 9.268 1.00 0.00 C ATOM 835 O ASP A 53 3.650 -12.364 9.928 1.00 0.00 O ATOM 836 CB ASP A 53 5.533 -9.957 9.150 1.00 0.00 C ATOM 837 CG ASP A 53 6.458 -9.143 8.263 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.582 -9.480 7.068 1.00 0.00 O ATOM 839 OD2 ASP A 53 7.057 -8.170 8.766 1.00 0.00 O ATOM 0 H ASP A 53 3.884 -9.005 7.478 1.00 0.00 H new ATOM 0 HA ASP A 53 5.061 -11.628 7.890 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.990 -9.286 9.816 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.128 -10.618 9.780 1.00 0.00 H new ATOM 844 N VAL A 54 2.307 -10.659 9.316 1.00 0.00 N ATOM 845 CA VAL A 54 1.200 -11.078 10.162 1.00 0.00 C ATOM 846 C VAL A 54 0.818 -12.530 9.880 1.00 0.00 C ATOM 847 O VAL A 54 0.262 -13.217 10.738 1.00 0.00 O ATOM 848 CB VAL A 54 -0.026 -10.153 9.969 1.00 0.00 C ATOM 849 CG1 VAL A 54 -0.845 -10.549 8.748 1.00 0.00 C ATOM 850 CG2 VAL A 54 -0.895 -10.146 11.217 1.00 0.00 C ATOM 0 H VAL A 54 2.127 -9.812 8.776 1.00 0.00 H new ATOM 0 HA VAL A 54 1.527 -11.002 11.199 1.00 0.00 H new ATOM 0 HB VAL A 54 0.349 -9.144 9.799 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.696 -9.876 8.647 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.223 -10.483 7.856 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.203 -11.572 8.866 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.751 -9.490 11.061 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.246 -11.158 11.422 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.312 -9.786 12.064 1.00 0.00 H new