USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 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 :FLIP amide:sc= 0.526 F(o=-7,f=-3) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -3.57! C(o=-7!,f=-3!) USER MOD Single : A 9 GLN : amide:sc=-0.00231 X(o=-0.0023,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.00067) USER MOD Single : A 11 ASN : amide:sc= -0.141 X(o=-0.14,f=-0.01) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.0866 F(o=-1.4,f=-0.087) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -2.7! C(o=-4.8!,f=-2.7!) USER MOD Single : A 26 GLN : amide:sc= -8.47! C(o=-8.5!,f=-11!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0181 X(o=-0.018,f=0) USER MOD Single : A 33 SER OG : rot 82:sc= 0.0346 USER MOD Single : A 41 SER OG : rot 33:sc= -2.34! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.323 X(o=-0.32,f=0) USER MOD Single : A 50 LYS NZ :NH3+ -121:sc= -0.0715 (180deg=-1.07) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.823 7.149 -2.861 1.00 0.00 N ATOM 150 CA GLN A 9 1.785 6.218 -3.285 1.00 0.00 C ATOM 151 C GLN A 9 2.381 5.001 -3.990 1.00 0.00 C ATOM 152 O GLN A 9 2.016 3.864 -3.701 1.00 0.00 O ATOM 153 CB GLN A 9 0.808 6.928 -4.215 1.00 0.00 C ATOM 154 CG GLN A 9 -0.620 6.438 -4.089 1.00 0.00 C ATOM 155 CD GLN A 9 -1.329 6.381 -5.424 1.00 0.00 C ATOM 156 OE1 GLN A 9 -2.221 7.181 -5.693 1.00 0.00 O ATOM 157 NE2 GLN A 9 -0.932 5.437 -6.269 1.00 0.00 N ATOM 0 HA GLN A 9 1.260 5.868 -2.396 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.835 7.998 -4.007 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.139 6.795 -5.245 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.623 5.446 -3.636 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.169 7.097 -3.416 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.186 4.794 -6.002 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.373 5.355 -7.185 1.00 0.00 H new ATOM 166 N GLN A 10 3.296 5.249 -4.921 1.00 0.00 N ATOM 167 CA GLN A 10 3.935 4.173 -5.671 1.00 0.00 C ATOM 168 C GLN A 10 4.873 3.361 -4.782 1.00 0.00 C ATOM 169 O GLN A 10 4.821 2.130 -4.768 1.00 0.00 O ATOM 170 CB GLN A 10 4.711 4.744 -6.859 1.00 0.00 C ATOM 171 CG GLN A 10 5.078 3.703 -7.905 1.00 0.00 C ATOM 172 CD GLN A 10 5.152 4.283 -9.304 1.00 0.00 C ATOM 173 OE1 GLN A 10 4.141 4.685 -9.874 1.00 0.00 O ATOM 174 NE2 GLN A 10 6.357 4.325 -9.864 1.00 0.00 N ATOM 0 H GLN A 10 3.612 6.185 -5.174 1.00 0.00 H new ATOM 0 HA GLN A 10 3.151 3.510 -6.037 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.114 5.525 -7.330 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.623 5.216 -6.493 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.040 3.259 -7.648 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.341 2.900 -7.887 1.00 0.00 H new ATOM 0 HE21 GLN A 10 7.169 3.980 -9.353 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.469 4.703 -10.805 1.00 0.00 H new ATOM 183 N ASN A 11 5.731 4.058 -4.044 1.00 0.00 N ATOM 184 CA ASN A 11 6.685 3.402 -3.154 1.00 0.00 C ATOM 185 C ASN A 11 5.975 2.458 -2.188 1.00 0.00 C ATOM 186 O ASN A 11 6.500 1.397 -1.844 1.00 0.00 O ATOM 187 CB ASN A 11 7.483 4.453 -2.367 1.00 0.00 C ATOM 188 CG ASN A 11 8.975 4.352 -2.619 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.636 5.348 -2.916 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.514 3.144 -2.499 1.00 0.00 N ATOM 0 H ASN A 11 5.786 5.077 -4.044 1.00 0.00 H new ATOM 0 HA ASN A 11 7.369 2.814 -3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.137 5.449 -2.642 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.288 4.331 -1.302 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.514 3.014 -2.655 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.928 2.347 -2.251 1.00 0.00 H new ATOM 197 N ALA A 12 4.781 2.846 -1.751 1.00 0.00 N ATOM 198 CA ALA A 12 4.012 2.028 -0.824 1.00 0.00 C ATOM 199 C ALA A 12 3.408 0.808 -1.523 1.00 0.00 C ATOM 200 O ALA A 12 3.142 -0.205 -0.887 1.00 0.00 O ATOM 201 CB ALA A 12 2.929 2.862 -0.148 1.00 0.00 C ATOM 0 H ALA A 12 4.328 3.718 -2.023 1.00 0.00 H new ATOM 0 HA ALA A 12 4.693 1.660 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.364 2.235 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.391 3.681 0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.257 3.267 -0.904 1.00 0.00 H new ATOM 207 N PHE A 13 3.205 0.908 -2.838 1.00 0.00 N ATOM 208 CA PHE A 13 2.642 -0.201 -3.617 1.00 0.00 C ATOM 209 C PHE A 13 3.482 -1.461 -3.441 1.00 0.00 C ATOM 210 O PHE A 13 2.985 -2.488 -2.980 1.00 0.00 O ATOM 211 CB PHE A 13 2.576 0.177 -5.099 1.00 0.00 C ATOM 212 CG PHE A 13 1.878 -0.844 -5.951 1.00 0.00 C ATOM 213 CD1 PHE A 13 2.542 -1.985 -6.372 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.558 -0.662 -6.331 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.905 -2.926 -7.157 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.085 -1.600 -7.116 1.00 0.00 C ATOM 217 CZ PHE A 13 0.588 -2.733 -7.530 1.00 0.00 C ATOM 0 H PHE A 13 3.420 1.741 -3.386 1.00 0.00 H new ATOM 0 HA PHE A 13 1.634 -0.400 -3.253 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.062 1.133 -5.199 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.589 0.319 -5.474 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.571 -2.140 -6.083 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.026 0.222 -6.010 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.435 -3.811 -7.479 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.114 -1.447 -7.406 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.086 -3.466 -8.144 1.00 0.00 H new ATOM 227 N TYR A 14 4.761 -1.376 -3.797 1.00 0.00 N ATOM 228 CA TYR A 14 5.661 -2.517 -3.659 1.00 0.00 C ATOM 229 C TYR A 14 5.713 -2.968 -2.205 1.00 0.00 C ATOM 230 O TYR A 14 5.871 -4.153 -1.923 1.00 0.00 O ATOM 231 CB TYR A 14 7.063 -2.160 -4.155 1.00 0.00 C ATOM 232 CG TYR A 14 7.107 -1.769 -5.615 1.00 0.00 C ATOM 233 CD1 TYR A 14 7.189 -2.734 -6.611 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.065 -0.434 -5.997 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.228 -2.381 -7.946 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.105 -0.072 -7.331 1.00 0.00 C ATOM 237 CZ TYR A 14 7.186 -1.049 -8.301 1.00 0.00 C ATOM 238 OH TYR A 14 7.224 -0.694 -9.630 1.00 0.00 O ATOM 0 H TYR A 14 5.195 -0.536 -4.180 1.00 0.00 H new ATOM 0 HA TYR A 14 5.280 -3.336 -4.269 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.453 -1.338 -3.555 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.724 -3.012 -3.996 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.223 -3.778 -6.337 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.000 0.333 -5.240 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.291 -3.144 -8.708 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.073 0.970 -7.612 1.00 0.00 H new ATOM 0 HH TYR A 14 7.185 0.282 -9.709 1.00 0.00 H new ATOM 248 N GLU A 15 5.550 -2.019 -1.286 1.00 0.00 N ATOM 249 CA GLU A 15 5.546 -2.338 0.135 1.00 0.00 C ATOM 250 C GLU A 15 4.267 -3.083 0.470 1.00 0.00 C ATOM 251 O GLU A 15 4.306 -4.138 1.096 1.00 0.00 O ATOM 252 CB GLU A 15 5.664 -1.069 0.977 1.00 0.00 C ATOM 253 CG GLU A 15 6.932 -0.273 0.707 1.00 0.00 C ATOM 254 CD GLU A 15 7.909 -0.318 1.865 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.471 -0.124 3.019 1.00 0.00 O ATOM 256 OE2 GLU A 15 9.112 -0.548 1.619 1.00 0.00 O ATOM 0 H GLU A 15 5.420 -1.030 -1.500 1.00 0.00 H new ATOM 0 HA GLU A 15 6.406 -2.968 0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.799 -0.434 0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.633 -1.339 2.032 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.417 -0.663 -0.188 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.668 0.764 0.500 1.00 0.00 H new ATOM 263 N VAL A 16 3.136 -2.558 -0.005 1.00 0.00 N ATOM 264 CA VAL A 16 1.846 -3.212 0.192 1.00 0.00 C ATOM 265 C VAL A 16 2.019 -4.689 -0.076 1.00 0.00 C ATOM 266 O VAL A 16 1.597 -5.551 0.692 1.00 0.00 O ATOM 267 CB VAL A 16 0.805 -2.675 -0.797 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.503 -3.435 -0.669 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.594 -1.184 -0.594 1.00 0.00 C ATOM 0 H VAL A 16 3.090 -1.683 -0.528 1.00 0.00 H new ATOM 0 HA VAL A 16 1.507 -3.022 1.210 1.00 0.00 H new ATOM 0 HB VAL A 16 1.182 -2.828 -1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.226 -3.037 -1.380 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.332 -4.491 -0.878 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.891 -3.324 0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.148 -0.821 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.243 -1.001 0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.536 -0.658 -0.753 1.00 0.00 H new ATOM 279 N LEU A 17 2.682 -4.935 -1.191 1.00 0.00 N ATOM 280 CA LEU A 17 2.993 -6.266 -1.652 1.00 0.00 C ATOM 281 C LEU A 17 4.134 -6.855 -0.816 1.00 0.00 C ATOM 282 O LEU A 17 4.149 -8.042 -0.493 1.00 0.00 O ATOM 283 CB LEU A 17 3.393 -6.175 -3.114 1.00 0.00 C ATOM 284 CG LEU A 17 2.331 -5.569 -4.026 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.801 -5.619 -5.465 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.009 -6.302 -3.873 1.00 0.00 C ATOM 0 H LEU A 17 3.023 -4.199 -1.809 1.00 0.00 H new ATOM 0 HA LEU A 17 2.127 -6.920 -1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.303 -5.580 -3.192 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.635 -7.175 -3.474 1.00 0.00 H new ATOM 0 HG LEU A 17 2.176 -4.529 -3.739 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.039 -5.185 -6.112 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.727 -5.053 -5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.976 -6.655 -5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.266 -5.853 -4.532 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.142 -7.351 -4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.669 -6.228 -2.840 1.00 0.00 H new ATOM 298 N ASN A 18 5.081 -5.982 -0.471 1.00 0.00 N ATOM 299 CA ASN A 18 6.254 -6.325 0.333 1.00 0.00 C ATOM 300 C ASN A 18 6.865 -7.666 -0.062 1.00 0.00 C ATOM 301 O ASN A 18 7.760 -7.727 -0.906 1.00 0.00 O ATOM 302 CB ASN A 18 5.905 -6.318 1.829 1.00 0.00 C ATOM 303 CG ASN A 18 7.092 -6.677 2.702 1.00 0.00 C ATOM 304 OD1 ASN A 18 7.052 -7.865 3.296 1.00 0.00 O flip ATOM 305 ND2 ASN A 18 8.035 -5.899 2.841 1.00 0.00 N flip ATOM 0 H ASN A 18 5.054 -5.000 -0.747 1.00 0.00 H new ATOM 0 HA ASN A 18 7.005 -5.560 0.135 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.537 -5.331 2.109 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.095 -7.024 2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.025 -4.996 2.367 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.826 -6.157 3.431 1.00 0.00 H new ATOM 312 N MET A 19 6.404 -8.732 0.576 1.00 0.00 N ATOM 313 CA MET A 19 6.933 -10.069 0.317 1.00 0.00 C ATOM 314 C MET A 19 5.861 -11.022 -0.209 1.00 0.00 C ATOM 315 O MET A 19 4.673 -10.699 -0.205 1.00 0.00 O ATOM 316 CB MET A 19 7.540 -10.637 1.601 1.00 0.00 C ATOM 317 CG MET A 19 8.985 -10.222 1.826 1.00 0.00 C ATOM 318 SD MET A 19 10.146 -11.167 0.822 1.00 0.00 S ATOM 319 CE MET A 19 11.478 -11.421 1.992 1.00 0.00 C ATOM 0 H MET A 19 5.664 -8.700 1.278 1.00 0.00 H new ATOM 0 HA MET A 19 7.698 -9.977 -0.454 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.941 -10.312 2.451 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.484 -11.725 1.569 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.094 -9.162 1.598 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.235 -10.349 2.879 1.00 0.00 H new ATOM 0 HE1 MET A 19 12.275 -11.993 1.517 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.867 -10.456 2.315 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.103 -11.969 2.856 1.00 0.00 H new ATOM 329 N PRO A 20 6.276 -12.219 -0.665 1.00 0.00 N ATOM 330 CA PRO A 20 5.357 -13.235 -1.191 1.00 0.00 C ATOM 331 C PRO A 20 4.384 -13.743 -0.130 1.00 0.00 C ATOM 332 O PRO A 20 3.274 -14.168 -0.450 1.00 0.00 O ATOM 333 CB PRO A 20 6.278 -14.366 -1.644 1.00 0.00 C ATOM 334 CG PRO A 20 7.638 -13.759 -1.745 1.00 0.00 C ATOM 335 CD PRO A 20 7.670 -12.677 -0.698 1.00 0.00 C ATOM 0 HA PRO A 20 4.733 -12.833 -1.989 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.268 -15.189 -0.930 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.958 -14.772 -2.603 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.415 -14.503 -1.566 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.813 -13.349 -2.740 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.994 -13.060 0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.354 -11.873 -0.968 1.00 0.00 H new ATOM 343 N ASN A 21 4.805 -13.693 1.137 1.00 0.00 N ATOM 344 CA ASN A 21 3.962 -14.144 2.245 1.00 0.00 C ATOM 345 C ASN A 21 2.545 -13.598 2.095 1.00 0.00 C ATOM 346 O ASN A 21 1.572 -14.238 2.491 1.00 0.00 O ATOM 347 CB ASN A 21 4.553 -13.700 3.584 1.00 0.00 C ATOM 348 CG ASN A 21 6.037 -13.989 3.689 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.849 -12.941 3.617 1.00 0.00 O flip ATOM 350 ND2 ASN A 21 6.450 -15.140 3.832 1.00 0.00 N flip ATOM 0 H ASN A 21 5.722 -13.346 1.419 1.00 0.00 H new ATOM 0 HA ASN A 21 3.923 -15.233 2.222 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.384 -12.631 3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.029 -14.207 4.394 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.790 -15.916 3.882 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.452 -15.317 3.900 1.00 0.00 H new ATOM 357 N LEU A 22 2.448 -12.414 1.502 1.00 0.00 N ATOM 358 CA LEU A 22 1.164 -11.769 1.271 1.00 0.00 C ATOM 359 C LEU A 22 1.027 -11.403 -0.197 1.00 0.00 C ATOM 360 O LEU A 22 2.021 -11.352 -0.918 1.00 0.00 O ATOM 361 CB LEU A 22 1.023 -10.530 2.160 1.00 0.00 C ATOM 362 CG LEU A 22 0.439 -9.274 1.509 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.077 -8.333 2.579 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.477 -8.577 0.644 1.00 0.00 C ATOM 0 H LEU A 22 3.251 -11.879 1.171 1.00 0.00 H new ATOM 0 HA LEU A 22 0.364 -12.462 1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.396 -10.793 3.012 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.008 -10.281 2.554 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.389 -9.570 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.491 -7.441 2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.853 -8.832 3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.742 -8.048 3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.037 -7.688 0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.329 -8.288 1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.811 -9.255 -0.142 1.00 0.00 H new ATOM 376 N ASN A 23 -0.207 -11.135 -0.616 1.00 0.00 N ATOM 377 CA ASN A 23 -0.513 -10.753 -2.005 1.00 0.00 C ATOM 378 C ASN A 23 -1.888 -11.278 -2.410 1.00 0.00 C ATOM 379 O ASN A 23 -2.057 -11.866 -3.480 1.00 0.00 O ATOM 380 CB ASN A 23 0.555 -11.266 -2.989 1.00 0.00 C ATOM 381 CG ASN A 23 0.242 -10.924 -4.436 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.615 -9.719 -4.852 1.00 0.00 O flip ATOM 383 ND2 ASN A 23 -0.320 -11.735 -5.171 1.00 0.00 N flip ATOM 0 H ASN A 23 -1.026 -11.174 -0.009 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.514 -9.664 -2.050 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.522 -10.840 -2.722 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.644 -12.348 -2.888 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.589 -12.650 -4.809 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.517 -11.492 -6.142 1.00 0.00 H new ATOM 390 N GLU A 24 -2.871 -11.057 -1.550 1.00 0.00 N ATOM 391 CA GLU A 24 -4.233 -11.498 -1.820 1.00 0.00 C ATOM 392 C GLU A 24 -5.265 -10.397 -1.530 1.00 0.00 C ATOM 393 O GLU A 24 -5.617 -9.624 -2.420 1.00 0.00 O ATOM 394 CB GLU A 24 -4.556 -12.772 -1.026 1.00 0.00 C ATOM 395 CG GLU A 24 -3.427 -13.244 -0.121 1.00 0.00 C ATOM 396 CD GLU A 24 -3.632 -14.660 0.379 1.00 0.00 C ATOM 397 OE1 GLU A 24 -4.627 -14.899 1.094 1.00 0.00 O ATOM 398 OE2 GLU A 24 -2.797 -15.532 0.056 1.00 0.00 O ATOM 0 H GLU A 24 -2.752 -10.575 -0.659 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.296 -11.724 -2.884 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.443 -12.593 -0.419 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.804 -13.570 -1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.484 -13.188 -0.664 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.344 -12.570 0.732 1.00 0.00 H new ATOM 405 N ASP A 25 -5.763 -10.342 -0.296 1.00 0.00 N ATOM 406 CA ASP A 25 -6.768 -9.352 0.089 1.00 0.00 C ATOM 407 C ASP A 25 -6.143 -8.072 0.637 1.00 0.00 C ATOM 408 O ASP A 25 -6.548 -6.966 0.285 1.00 0.00 O ATOM 409 CB ASP A 25 -7.704 -9.953 1.136 1.00 0.00 C ATOM 410 CG ASP A 25 -8.906 -9.075 1.407 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.336 -8.352 0.481 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.429 -9.114 2.540 1.00 0.00 O ATOM 0 H ASP A 25 -5.486 -10.973 0.456 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.325 -9.085 -0.809 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.042 -10.933 0.798 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.154 -10.108 2.064 1.00 0.00 H new ATOM 417 N GLN A 26 -5.182 -8.248 1.532 1.00 0.00 N ATOM 418 CA GLN A 26 -4.498 -7.136 2.191 1.00 0.00 C ATOM 419 C GLN A 26 -4.207 -5.976 1.260 1.00 0.00 C ATOM 420 O GLN A 26 -4.365 -4.811 1.630 1.00 0.00 O ATOM 421 CB GLN A 26 -3.182 -7.619 2.784 1.00 0.00 C ATOM 422 CG GLN A 26 -3.305 -8.154 4.201 1.00 0.00 C ATOM 423 CD GLN A 26 -3.982 -7.175 5.140 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.125 -5.992 4.826 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.404 -7.663 6.301 1.00 0.00 N ATOM 0 H GLN A 26 -4.851 -9.167 1.825 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.174 -6.777 2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.772 -8.401 2.145 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.468 -6.796 2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.870 -9.086 4.185 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.312 -8.390 4.583 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.265 -8.649 6.520 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.867 -7.051 6.973 1.00 0.00 H new ATOM 434 N ARG A 27 -3.757 -6.297 0.071 1.00 0.00 N ATOM 435 CA ARG A 27 -3.410 -5.274 -0.901 1.00 0.00 C ATOM 436 C ARG A 27 -4.641 -4.783 -1.637 1.00 0.00 C ATOM 437 O ARG A 27 -4.659 -3.669 -2.146 1.00 0.00 O ATOM 438 CB ARG A 27 -2.362 -5.789 -1.876 1.00 0.00 C ATOM 439 CG ARG A 27 -1.223 -6.524 -1.184 1.00 0.00 C ATOM 440 CD ARG A 27 -1.632 -7.931 -0.774 1.00 0.00 C ATOM 441 NE ARG A 27 -2.613 -8.504 -1.706 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.445 -8.578 -3.031 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.287 -8.249 -3.582 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.430 -9.015 -3.804 1.00 0.00 N ATOM 0 H ARG A 27 -3.621 -7.255 -0.252 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.984 -4.428 -0.362 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.837 -6.458 -2.593 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.956 -4.951 -2.442 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.363 -6.574 -1.852 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.910 -5.964 -0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.750 -8.570 -0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.054 -7.909 0.231 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.481 -8.870 -1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.514 -7.936 -2.995 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.168 -8.309 -4.593 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.318 -9.296 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.299 -9.070 -4.814 1.00 0.00 H new ATOM 458 N ASN A 28 -5.684 -5.597 -1.672 1.00 0.00 N ATOM 459 CA ASN A 28 -6.912 -5.182 -2.328 1.00 0.00 C ATOM 460 C ASN A 28 -7.356 -3.838 -1.752 1.00 0.00 C ATOM 461 O ASN A 28 -7.740 -2.923 -2.484 1.00 0.00 O ATOM 462 CB ASN A 28 -8.008 -6.232 -2.137 1.00 0.00 C ATOM 463 CG ASN A 28 -8.909 -6.354 -3.350 1.00 0.00 C ATOM 464 OD1 ASN A 28 -8.586 -7.050 -4.311 1.00 0.00 O ATOM 465 ND2 ASN A 28 -10.049 -5.674 -3.307 1.00 0.00 N ATOM 0 H ASN A 28 -5.706 -6.531 -1.262 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.731 -5.078 -3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.549 -7.199 -1.930 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.609 -5.971 -1.266 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.698 -5.717 -4.093 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.275 -5.109 -2.488 1.00 0.00 H new ATOM 472 N ALA A 29 -7.267 -3.723 -0.429 1.00 0.00 N ATOM 473 CA ALA A 29 -7.634 -2.495 0.260 1.00 0.00 C ATOM 474 C ALA A 29 -6.436 -1.558 0.380 1.00 0.00 C ATOM 475 O ALA A 29 -6.594 -0.338 0.430 1.00 0.00 O ATOM 476 CB ALA A 29 -8.198 -2.812 1.637 1.00 0.00 C ATOM 0 H ALA A 29 -6.943 -4.469 0.186 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.401 -1.991 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.469 -1.885 2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.083 -3.440 1.532 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.447 -3.339 2.225 1.00 0.00 H new ATOM 482 N PHE A 30 -5.236 -2.134 0.424 1.00 0.00 N ATOM 483 CA PHE A 30 -4.014 -1.343 0.534 1.00 0.00 C ATOM 484 C PHE A 30 -3.666 -0.699 -0.800 1.00 0.00 C ATOM 485 O PHE A 30 -3.357 0.491 -0.857 1.00 0.00 O ATOM 486 CB PHE A 30 -2.864 -2.204 1.062 1.00 0.00 C ATOM 487 CG PHE A 30 -2.845 -2.285 2.552 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.002 -2.527 3.277 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.661 -2.098 3.228 1.00 0.00 C ATOM 490 CE1 PHE A 30 -3.966 -2.576 4.655 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.618 -2.149 4.597 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.771 -2.385 5.318 1.00 0.00 C ATOM 0 H PHE A 30 -5.085 -3.142 0.385 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.183 -0.539 1.250 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.948 -3.209 0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.917 -1.793 0.712 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.938 -2.678 2.759 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.754 -1.909 2.673 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.871 -2.763 5.214 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.680 -2.004 5.113 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.738 -2.420 6.397 1.00 0.00 H new ATOM 502 N ILE A 31 -3.764 -1.460 -1.883 1.00 0.00 N ATOM 503 CA ILE A 31 -3.507 -0.915 -3.197 1.00 0.00 C ATOM 504 C ILE A 31 -4.451 0.262 -3.416 1.00 0.00 C ATOM 505 O ILE A 31 -4.080 1.273 -4.009 1.00 0.00 O ATOM 506 CB ILE A 31 -3.725 -1.975 -4.298 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.811 -3.187 -4.074 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.473 -1.362 -5.659 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.399 -4.485 -4.581 1.00 0.00 C ATOM 0 H ILE A 31 -4.018 -2.448 -1.872 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.468 -0.592 -3.255 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.758 -2.320 -4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.857 -3.010 -4.571 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.602 -3.283 -3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.628 -2.115 -6.432 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.162 -0.532 -5.817 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.447 -0.997 -5.709 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.701 -5.300 -4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.339 -4.685 -4.066 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.582 -4.407 -5.653 1.00 0.00 H new ATOM 521 N GLN A 32 -5.673 0.122 -2.891 1.00 0.00 N ATOM 522 CA GLN A 32 -6.674 1.179 -2.982 1.00 0.00 C ATOM 523 C GLN A 32 -6.330 2.296 -1.999 1.00 0.00 C ATOM 524 O GLN A 32 -6.249 3.464 -2.379 1.00 0.00 O ATOM 525 CB GLN A 32 -8.067 0.623 -2.681 1.00 0.00 C ATOM 526 CG GLN A 32 -8.547 -0.399 -3.698 1.00 0.00 C ATOM 527 CD GLN A 32 -9.178 0.244 -4.918 1.00 0.00 C ATOM 528 OE1 GLN A 32 -8.641 0.165 -6.022 1.00 0.00 O ATOM 529 NE2 GLN A 32 -10.322 0.886 -4.722 1.00 0.00 N ATOM 0 H GLN A 32 -5.988 -0.714 -2.400 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.675 1.580 -3.996 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.060 0.164 -1.692 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.778 1.448 -2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -7.706 -1.017 -4.012 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.271 -1.063 -3.226 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.731 0.926 -3.788 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -10.793 1.340 -5.505 1.00 0.00 H new ATOM 538 N SER A 33 -6.098 1.922 -0.737 1.00 0.00 N ATOM 539 CA SER A 33 -5.726 2.890 0.296 1.00 0.00 C ATOM 540 C SER A 33 -4.571 3.746 -0.191 1.00 0.00 C ATOM 541 O SER A 33 -4.427 4.907 0.189 1.00 0.00 O ATOM 542 CB SER A 33 -5.318 2.172 1.582 1.00 0.00 C ATOM 543 OG SER A 33 -6.435 1.964 2.429 1.00 0.00 O ATOM 0 H SER A 33 -6.161 0.959 -0.408 1.00 0.00 H new ATOM 0 HA SER A 33 -6.589 3.523 0.503 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.861 1.213 1.337 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.565 2.760 2.107 1.00 0.00 H new ATOM 0 HG SER A 33 -6.923 1.166 2.137 1.00 0.00 H new ATOM 656 N SER A 41 -0.183 6.597 2.224 1.00 0.00 N ATOM 657 CA SER A 41 0.564 5.556 1.539 1.00 0.00 C ATOM 658 C SER A 41 1.564 4.913 2.481 1.00 0.00 C ATOM 659 O SER A 41 1.847 3.719 2.389 1.00 0.00 O ATOM 660 CB SER A 41 1.275 6.124 0.315 1.00 0.00 C ATOM 661 OG SER A 41 0.344 6.468 -0.691 1.00 0.00 O ATOM 0 HA SER A 41 -0.138 4.792 1.206 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.852 7.004 0.600 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.982 5.391 -0.073 1.00 0.00 H new ATOM 0 HG SER A 41 -0.491 6.767 -0.275 1.00 0.00 H new ATOM 667 N ALA A 42 2.078 5.705 3.402 1.00 0.00 N ATOM 668 CA ALA A 42 3.016 5.199 4.379 1.00 0.00 C ATOM 669 C ALA A 42 2.297 4.249 5.332 1.00 0.00 C ATOM 670 O ALA A 42 2.914 3.395 5.966 1.00 0.00 O ATOM 671 CB ALA A 42 3.671 6.341 5.142 1.00 0.00 C ATOM 0 H ALA A 42 1.862 6.698 3.492 1.00 0.00 H new ATOM 0 HA ALA A 42 3.805 4.652 3.863 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.373 5.936 5.871 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.205 6.986 4.444 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.905 6.920 5.658 1.00 0.00 H new ATOM 677 N ASN A 43 0.976 4.412 5.417 1.00 0.00 N ATOM 678 CA ASN A 43 0.146 3.582 6.276 1.00 0.00 C ATOM 679 C ASN A 43 0.002 2.198 5.673 1.00 0.00 C ATOM 680 O ASN A 43 0.180 1.182 6.344 1.00 0.00 O ATOM 681 CB ASN A 43 -1.233 4.217 6.405 1.00 0.00 C ATOM 682 CG ASN A 43 -1.336 5.151 7.595 1.00 0.00 C ATOM 683 OD1 ASN A 43 -1.044 6.344 7.490 1.00 0.00 O ATOM 684 ND2 ASN A 43 -1.753 4.615 8.736 1.00 0.00 N ATOM 0 H ASN A 43 0.459 5.119 4.894 1.00 0.00 H new ATOM 0 HA ASN A 43 0.613 3.501 7.258 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.461 4.769 5.493 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.983 3.432 6.498 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.842 5.196 9.570 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.984 3.622 8.779 1.00 0.00 H new ATOM 691 N VAL A 44 -0.311 2.184 4.388 1.00 0.00 N ATOM 692 CA VAL A 44 -0.474 0.944 3.653 1.00 0.00 C ATOM 693 C VAL A 44 0.817 0.134 3.673 1.00 0.00 C ATOM 694 O VAL A 44 0.804 -1.059 3.958 1.00 0.00 O ATOM 695 CB VAL A 44 -0.911 1.184 2.191 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.409 0.999 2.058 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.519 2.557 1.670 1.00 0.00 C ATOM 0 H VAL A 44 -0.458 3.025 3.830 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.265 0.384 4.152 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.384 0.448 1.584 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.706 1.171 1.023 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.677 -0.017 2.349 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.922 1.710 2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.854 2.664 0.638 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.986 3.326 2.285 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.565 2.667 1.713 1.00 0.00 H new ATOM 707 N LEU A 45 1.934 0.791 3.386 1.00 0.00 N ATOM 708 CA LEU A 45 3.230 0.126 3.390 1.00 0.00 C ATOM 709 C LEU A 45 3.624 -0.234 4.814 1.00 0.00 C ATOM 710 O LEU A 45 4.130 -1.327 5.071 1.00 0.00 O ATOM 711 CB LEU A 45 4.311 1.001 2.743 1.00 0.00 C ATOM 712 CG LEU A 45 4.539 2.372 3.385 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.419 2.243 4.623 1.00 0.00 C ATOM 714 CD2 LEU A 45 5.170 3.328 2.379 1.00 0.00 C ATOM 0 H LEU A 45 1.968 1.782 3.148 1.00 0.00 H new ATOM 0 HA LEU A 45 3.144 -0.786 2.799 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.253 0.453 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.050 1.151 1.696 1.00 0.00 H new ATOM 0 HG LEU A 45 3.574 2.776 3.691 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.570 3.227 5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.934 1.590 5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.383 1.820 4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.327 4.299 2.849 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.128 2.927 2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.508 3.443 1.521 1.00 0.00 H new ATOM 725 N ALA A 46 3.368 0.685 5.743 1.00 0.00 N ATOM 726 CA ALA A 46 3.676 0.448 7.147 1.00 0.00 C ATOM 727 C ALA A 46 3.045 -0.862 7.590 1.00 0.00 C ATOM 728 O ALA A 46 3.717 -1.753 8.123 1.00 0.00 O ATOM 729 CB ALA A 46 3.171 1.601 8.004 1.00 0.00 C ATOM 0 H ALA A 46 2.950 1.595 5.548 1.00 0.00 H new ATOM 0 HA ALA A 46 4.757 0.383 7.271 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.409 1.408 9.050 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.651 2.527 7.687 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.091 1.694 7.889 1.00 0.00 H new ATOM 735 N GLU A 47 1.753 -0.993 7.331 1.00 0.00 N ATOM 736 CA GLU A 47 1.050 -2.206 7.670 1.00 0.00 C ATOM 737 C GLU A 47 1.451 -3.301 6.697 1.00 0.00 C ATOM 738 O GLU A 47 1.524 -4.469 7.068 1.00 0.00 O ATOM 739 CB GLU A 47 -0.461 -1.981 7.644 1.00 0.00 C ATOM 740 CG GLU A 47 -0.987 -1.235 8.859 1.00 0.00 C ATOM 741 CD GLU A 47 -2.245 -1.860 9.430 1.00 0.00 C ATOM 742 OE1 GLU A 47 -2.410 -3.091 9.297 1.00 0.00 O ATOM 743 OE2 GLU A 47 -3.065 -1.118 10.010 1.00 0.00 O ATOM 0 H GLU A 47 1.179 -0.275 6.890 1.00 0.00 H new ATOM 0 HA GLU A 47 1.319 -2.509 8.682 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.721 -1.423 6.745 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.962 -2.946 7.576 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.216 -1.213 9.629 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.193 -0.200 8.584 1.00 0.00 H new ATOM 750 N ALA A 48 1.745 -2.916 5.446 1.00 0.00 N ATOM 751 CA ALA A 48 2.171 -3.891 4.436 1.00 0.00 C ATOM 752 C ALA A 48 3.223 -4.827 5.005 1.00 0.00 C ATOM 753 O ALA A 48 3.331 -5.987 4.607 1.00 0.00 O ATOM 754 CB ALA A 48 2.702 -3.183 3.212 1.00 0.00 C ATOM 0 H ALA A 48 1.696 -1.952 5.115 1.00 0.00 H new ATOM 0 HA ALA A 48 1.305 -4.485 4.146 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.014 -3.920 2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.920 -2.552 2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.556 -2.565 3.491 1.00 0.00 H new ATOM 760 N GLN A 49 3.988 -4.305 5.948 1.00 0.00 N ATOM 761 CA GLN A 49 5.033 -5.060 6.603 1.00 0.00 C ATOM 762 C GLN A 49 4.450 -5.960 7.687 1.00 0.00 C ATOM 763 O GLN A 49 4.934 -7.068 7.915 1.00 0.00 O ATOM 764 CB GLN A 49 6.027 -4.086 7.220 1.00 0.00 C ATOM 765 CG GLN A 49 7.209 -3.770 6.323 1.00 0.00 C ATOM 766 CD GLN A 49 8.424 -4.623 6.632 1.00 0.00 C ATOM 767 OE1 GLN A 49 9.506 -4.106 6.905 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.249 -5.940 6.591 1.00 0.00 N ATOM 0 H GLN A 49 3.899 -3.344 6.279 1.00 0.00 H new ATOM 0 HA GLN A 49 5.533 -5.692 5.869 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.509 -3.158 7.464 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.395 -4.502 8.158 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.920 -3.920 5.283 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.472 -2.718 6.433 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.334 -6.326 6.360 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.030 -6.565 6.791 1.00 0.00 H new ATOM 777 N LYS A 50 3.405 -5.473 8.353 1.00 0.00 N ATOM 778 CA LYS A 50 2.760 -6.239 9.416 1.00 0.00 C ATOM 779 C LYS A 50 1.809 -7.283 8.843 1.00 0.00 C ATOM 780 O LYS A 50 1.755 -8.410 9.326 1.00 0.00 O ATOM 781 CB LYS A 50 1.993 -5.309 10.363 1.00 0.00 C ATOM 782 CG LYS A 50 0.943 -6.023 11.208 1.00 0.00 C ATOM 783 CD LYS A 50 0.185 -5.050 12.094 1.00 0.00 C ATOM 784 CE LYS A 50 -1.273 -5.457 12.247 1.00 0.00 C ATOM 785 NZ LYS A 50 -2.146 -4.780 11.250 1.00 0.00 N ATOM 0 H LYS A 50 2.990 -4.558 8.177 1.00 0.00 H new ATOM 0 HA LYS A 50 3.544 -6.751 9.974 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.703 -4.813 11.025 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.506 -4.530 9.777 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.242 -6.544 10.556 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.426 -6.780 11.827 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.657 -5.006 13.076 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.242 -4.048 11.668 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.362 -6.537 12.133 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.614 -5.213 13.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.873 -4.225 11.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.571 -4.147 10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.605 -5.494 10.649 1.00 0.00 H new ATOM 799 N LEU A 51 1.055 -6.897 7.823 1.00 0.00 N ATOM 800 CA LEU A 51 0.097 -7.803 7.201 1.00 0.00 C ATOM 801 C LEU A 51 0.821 -8.983 6.576 1.00 0.00 C ATOM 802 O LEU A 51 0.460 -10.138 6.790 1.00 0.00 O ATOM 803 CB LEU A 51 -0.750 -7.110 6.121 1.00 0.00 C ATOM 804 CG LEU A 51 -0.938 -5.600 6.266 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.778 -4.910 4.923 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.292 -5.285 6.869 1.00 0.00 C ATOM 0 H LEU A 51 1.087 -5.965 7.409 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.573 -8.142 7.991 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.292 -7.305 5.151 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.735 -7.577 6.108 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.168 -5.223 6.939 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.915 -3.836 5.047 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.220 -5.105 4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.523 -5.293 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.406 -4.205 6.964 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.078 -5.677 6.224 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.368 -5.746 7.854 1.00 0.00 H new ATOM 818 N ASN A 52 1.849 -8.683 5.798 1.00 0.00 N ATOM 819 CA ASN A 52 2.626 -9.724 5.143 1.00 0.00 C ATOM 820 C ASN A 52 3.099 -10.748 6.157 1.00 0.00 C ATOM 821 O ASN A 52 3.115 -11.949 5.891 1.00 0.00 O ATOM 822 CB ASN A 52 3.834 -9.127 4.432 1.00 0.00 C ATOM 823 CG ASN A 52 4.653 -10.177 3.709 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.410 -10.333 2.415 1.00 0.00 O flip ATOM 825 ND2 ASN A 52 5.502 -10.837 4.308 1.00 0.00 N flip ATOM 0 H ASN A 52 2.164 -7.732 5.605 1.00 0.00 H new ATOM 0 HA ASN A 52 1.984 -10.211 4.409 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.498 -8.376 3.717 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.464 -8.615 5.159 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.657 -10.685 5.305 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.051 -11.536 3.808 1.00 0.00 H new ATOM 832 N ASP A 53 3.484 -10.257 7.324 1.00 0.00 N ATOM 833 CA ASP A 53 3.960 -11.121 8.382 1.00 0.00 C ATOM 834 C ASP A 53 2.797 -11.626 9.232 1.00 0.00 C ATOM 835 O ASP A 53 2.887 -12.682 9.856 1.00 0.00 O ATOM 836 CB ASP A 53 4.980 -10.399 9.263 1.00 0.00 C ATOM 837 CG ASP A 53 5.950 -9.555 8.459 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.095 -9.810 7.246 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.565 -8.639 9.045 1.00 0.00 O ATOM 0 H ASP A 53 3.475 -9.264 7.559 1.00 0.00 H new ATOM 0 HA ASP A 53 4.451 -11.976 7.917 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.454 -9.763 9.975 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.538 -11.134 9.844 1.00 0.00 H new ATOM 844 N VAL A 54 1.705 -10.859 9.255 1.00 0.00 N ATOM 845 CA VAL A 54 0.529 -11.227 10.032 1.00 0.00 C ATOM 846 C VAL A 54 0.084 -12.651 9.700 1.00 0.00 C ATOM 847 O VAL A 54 -0.560 -13.318 10.509 1.00 0.00 O ATOM 848 CB VAL A 54 -0.644 -10.234 9.803 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.440 -10.571 8.548 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.562 -10.229 11.007 1.00 0.00 C ATOM 0 H VAL A 54 1.615 -9.981 8.744 1.00 0.00 H new ATOM 0 HA VAL A 54 0.809 -11.180 11.084 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.212 -9.243 9.665 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.250 -9.852 8.427 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.784 -10.529 7.679 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.856 -11.574 8.640 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.381 -9.530 10.837 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.965 -11.230 11.161 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.002 -9.923 11.891 1.00 0.00 H new