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 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.125 K(o=-2.8,f=-5.5) USER MOD Set 1.3: A 52 ASN :FLIP amide:sc= -2.64! C(o=-5.5!,f=-2.8!) USER MOD Single : A 9 GLN :FLIP amide:sc= -1.78 F(o=-5.2!,f=-1.8) USER MOD Single : A 10 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.0096) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -1.54 K(o=-1.5,f=-2.5!) USER MOD Single : A 23 ASN :FLIP amide:sc= -2.64! F(o=-4.2,f=-2.6!) USER MOD Single : A 26 GLN : amide:sc= -8! C(o=-8!,f=-10!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0945 X(o=-0.094,f=-0.38) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 130:sc= -2.88! USER MOD Single : A 43 ASN : amide:sc= -0.276 X(o=-0.28,f=-0.066) USER MOD Single : A 49 GLN : amide:sc=-0.00252 K(o=-0.0025,f=-1) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.059 7.083 -2.905 1.00 0.00 N ATOM 150 CA GLN A 9 1.020 6.134 -3.278 1.00 0.00 C ATOM 151 C GLN A 9 1.594 4.987 -4.111 1.00 0.00 C ATOM 152 O GLN A 9 1.167 3.839 -3.982 1.00 0.00 O ATOM 153 CB GLN A 9 -0.092 6.849 -4.047 1.00 0.00 C ATOM 154 CG GLN A 9 -1.188 5.917 -4.542 1.00 0.00 C ATOM 155 CD GLN A 9 -0.878 5.257 -5.885 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.242 5.618 -6.512 1.00 0.00 O flip ATOM 157 NE2 GLN A 9 -1.650 4.427 -6.364 1.00 0.00 N flip ATOM 0 HA GLN A 9 0.603 5.708 -2.366 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.536 7.609 -3.404 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.344 7.369 -4.900 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.355 5.140 -3.796 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.118 6.479 -4.630 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.499 4.171 -5.861 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.440 3.995 -7.264 1.00 0.00 H new ATOM 166 N GLN A 10 2.564 5.299 -4.963 1.00 0.00 N ATOM 167 CA GLN A 10 3.186 4.287 -5.811 1.00 0.00 C ATOM 168 C GLN A 10 4.201 3.462 -5.023 1.00 0.00 C ATOM 169 O GLN A 10 4.185 2.229 -5.068 1.00 0.00 O ATOM 170 CB GLN A 10 3.869 4.944 -7.011 1.00 0.00 C ATOM 171 CG GLN A 10 4.014 4.021 -8.210 1.00 0.00 C ATOM 172 CD GLN A 10 5.387 4.105 -8.848 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.516 4.384 -10.032 1.00 0.00 O ATOM 174 NE2 GLN A 10 6.423 3.854 -8.056 1.00 0.00 N ATOM 0 H GLN A 10 2.936 6.241 -5.085 1.00 0.00 H new ATOM 0 HA GLN A 10 2.402 3.620 -6.168 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.297 5.823 -7.307 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.857 5.293 -6.710 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.825 2.994 -7.898 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.257 4.274 -8.952 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.270 3.625 -7.074 1.00 0.00 H new ATOM 0 HE22 GLN A 10 7.371 3.890 -8.430 1.00 0.00 H new ATOM 183 N ASN A 11 5.082 4.149 -4.304 1.00 0.00 N ATOM 184 CA ASN A 11 6.105 3.483 -3.507 1.00 0.00 C ATOM 185 C ASN A 11 5.470 2.538 -2.492 1.00 0.00 C ATOM 186 O ASN A 11 6.042 1.500 -2.154 1.00 0.00 O ATOM 187 CB ASN A 11 6.977 4.521 -2.786 1.00 0.00 C ATOM 188 CG ASN A 11 8.426 4.463 -3.229 1.00 0.00 C ATOM 189 OD1 ASN A 11 8.729 4.546 -4.419 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.333 4.318 -2.268 1.00 0.00 N ATOM 0 H ASN A 11 5.108 5.168 -4.257 1.00 0.00 H new ATOM 0 HA ASN A 11 6.733 2.897 -4.178 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.581 5.519 -2.975 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.921 4.355 -1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.324 4.272 -2.505 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.038 4.253 -1.294 1.00 0.00 H new ATOM 197 N ALA A 12 4.288 2.902 -2.006 1.00 0.00 N ATOM 198 CA ALA A 12 3.586 2.083 -1.029 1.00 0.00 C ATOM 199 C ALA A 12 2.998 0.830 -1.680 1.00 0.00 C ATOM 200 O ALA A 12 2.838 -0.195 -1.024 1.00 0.00 O ATOM 201 CB ALA A 12 2.501 2.894 -0.328 1.00 0.00 C ATOM 0 H ALA A 12 3.799 3.756 -2.273 1.00 0.00 H new ATOM 0 HA ALA A 12 4.308 1.759 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.988 2.264 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.955 3.743 0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.784 3.256 -1.065 1.00 0.00 H new ATOM 207 N PHE A 13 2.688 0.913 -2.974 1.00 0.00 N ATOM 208 CA PHE A 13 2.128 -0.228 -3.709 1.00 0.00 C ATOM 209 C PHE A 13 3.033 -1.448 -3.577 1.00 0.00 C ATOM 210 O PHE A 13 2.612 -2.493 -3.079 1.00 0.00 O ATOM 211 CB PHE A 13 1.953 0.129 -5.185 1.00 0.00 C ATOM 212 CG PHE A 13 1.261 -0.939 -5.985 1.00 0.00 C ATOM 213 CD1 PHE A 13 1.943 -2.076 -6.384 1.00 0.00 C ATOM 214 CD2 PHE A 13 -0.073 -0.802 -6.336 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.308 -3.060 -7.119 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.713 -1.783 -7.070 1.00 0.00 C ATOM 217 CZ PHE A 13 -0.022 -2.913 -7.463 1.00 0.00 C ATOM 0 H PHE A 13 2.814 1.755 -3.536 1.00 0.00 H new ATOM 0 HA PHE A 13 1.154 -0.466 -3.281 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.383 1.055 -5.261 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.933 0.321 -5.622 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.983 -2.196 -6.118 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.618 0.080 -6.033 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.851 -3.942 -7.424 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.753 -1.666 -7.336 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.520 -3.680 -8.038 1.00 0.00 H new ATOM 227 N TYR A 14 4.282 -1.310 -4.014 1.00 0.00 N ATOM 228 CA TYR A 14 5.240 -2.407 -3.928 1.00 0.00 C ATOM 229 C TYR A 14 5.390 -2.859 -2.480 1.00 0.00 C ATOM 230 O TYR A 14 5.623 -4.034 -2.213 1.00 0.00 O ATOM 231 CB TYR A 14 6.596 -1.985 -4.497 1.00 0.00 C ATOM 232 CG TYR A 14 7.131 -2.932 -5.550 1.00 0.00 C ATOM 233 CD1 TYR A 14 7.847 -4.067 -5.191 1.00 0.00 C ATOM 234 CD2 TYR A 14 6.920 -2.689 -6.901 1.00 0.00 C ATOM 235 CE1 TYR A 14 8.337 -4.933 -6.149 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.405 -3.549 -7.865 1.00 0.00 C ATOM 237 CZ TYR A 14 8.111 -4.667 -7.479 1.00 0.00 C ATOM 238 OH TYR A 14 8.599 -5.529 -8.439 1.00 0.00 O ATOM 0 H TYR A 14 4.652 -0.455 -4.429 1.00 0.00 H new ATOM 0 HA TYR A 14 4.865 -3.242 -4.521 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.505 -0.988 -4.929 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.317 -1.915 -3.682 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.023 -4.276 -4.146 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.367 -1.812 -7.202 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.893 -5.811 -5.856 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.233 -3.347 -8.912 1.00 0.00 H new ATOM 0 HH TYR A 14 8.353 -5.200 -9.329 1.00 0.00 H new ATOM 248 N GLU A 15 5.224 -1.921 -1.550 1.00 0.00 N ATOM 249 CA GLU A 15 5.310 -2.241 -0.132 1.00 0.00 C ATOM 250 C GLU A 15 4.078 -3.034 0.270 1.00 0.00 C ATOM 251 O GLU A 15 4.188 -4.092 0.882 1.00 0.00 O ATOM 252 CB GLU A 15 5.426 -0.968 0.705 1.00 0.00 C ATOM 253 CG GLU A 15 6.677 -0.157 0.409 1.00 0.00 C ATOM 254 CD GLU A 15 7.668 -0.172 1.555 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.325 0.335 2.643 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.789 -0.691 1.364 1.00 0.00 O ATOM 0 H GLU A 15 5.031 -0.940 -1.753 1.00 0.00 H new ATOM 0 HA GLU A 15 6.203 -2.838 0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.549 -0.345 0.528 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.418 -1.236 1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.157 -0.551 -0.486 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.394 0.873 0.192 1.00 0.00 H new ATOM 263 N VAL A 16 2.905 -2.542 -0.135 1.00 0.00 N ATOM 264 CA VAL A 16 1.650 -3.238 0.128 1.00 0.00 C ATOM 265 C VAL A 16 1.853 -4.706 -0.168 1.00 0.00 C ATOM 266 O VAL A 16 1.542 -5.585 0.633 1.00 0.00 O ATOM 267 CB VAL A 16 0.535 -2.721 -0.787 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.744 -3.510 -0.579 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.305 -1.236 -0.563 1.00 0.00 C ATOM 0 H VAL A 16 2.801 -1.665 -0.646 1.00 0.00 H new ATOM 0 HA VAL A 16 1.365 -3.071 1.167 1.00 0.00 H new ATOM 0 HB VAL A 16 0.848 -2.862 -1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.521 -3.125 -1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.564 -4.561 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.067 -3.412 0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.490 -0.888 -1.222 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.018 -1.065 0.474 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.222 -0.689 -0.781 1.00 0.00 H new ATOM 279 N LEU A 17 2.419 -4.925 -1.341 1.00 0.00 N ATOM 280 CA LEU A 17 2.739 -6.243 -1.830 1.00 0.00 C ATOM 281 C LEU A 17 3.944 -6.799 -1.065 1.00 0.00 C ATOM 282 O LEU A 17 4.011 -7.984 -0.743 1.00 0.00 O ATOM 283 CB LEU A 17 3.055 -6.135 -3.312 1.00 0.00 C ATOM 284 CG LEU A 17 1.921 -5.584 -4.168 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.314 -5.623 -5.630 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.641 -6.370 -3.942 1.00 0.00 C ATOM 0 H LEU A 17 2.671 -4.177 -1.987 1.00 0.00 H new ATOM 0 HA LEU A 17 1.898 -6.920 -1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.929 -5.496 -3.437 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.326 -7.123 -3.684 1.00 0.00 H new ATOM 0 HG LEU A 17 1.737 -4.550 -3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.499 -5.228 -6.236 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.207 -5.017 -5.783 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.519 -6.652 -5.924 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.154 -5.958 -4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.804 -7.415 -4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.353 -6.302 -2.893 1.00 0.00 H new ATOM 298 N ASN A 18 4.883 -5.897 -0.778 1.00 0.00 N ATOM 299 CA ASN A 18 6.110 -6.205 -0.045 1.00 0.00 C ATOM 300 C ASN A 18 6.733 -7.530 -0.476 1.00 0.00 C ATOM 301 O ASN A 18 7.553 -7.575 -1.396 1.00 0.00 O ATOM 302 CB ASN A 18 5.843 -6.202 1.469 1.00 0.00 C ATOM 303 CG ASN A 18 7.014 -6.741 2.272 1.00 0.00 C ATOM 304 OD1 ASN A 18 8.141 -6.807 1.781 1.00 0.00 O ATOM 305 ND2 ASN A 18 6.751 -7.129 3.515 1.00 0.00 N ATOM 0 H ASN A 18 4.811 -4.917 -1.053 1.00 0.00 H new ATOM 0 HA ASN A 18 6.831 -5.423 -0.285 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.623 -5.185 1.793 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.957 -6.802 1.679 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.498 -7.499 4.103 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.802 -7.057 3.882 1.00 0.00 H new ATOM 312 N MET A 19 6.368 -8.599 0.216 1.00 0.00 N ATOM 313 CA MET A 19 6.921 -9.920 -0.068 1.00 0.00 C ATOM 314 C MET A 19 5.846 -10.916 -0.505 1.00 0.00 C ATOM 315 O MET A 19 4.657 -10.594 -0.518 1.00 0.00 O ATOM 316 CB MET A 19 7.641 -10.450 1.176 1.00 0.00 C ATOM 317 CG MET A 19 9.157 -10.340 1.094 1.00 0.00 C ATOM 318 SD MET A 19 9.862 -9.385 2.451 1.00 0.00 S ATOM 319 CE MET A 19 10.305 -10.693 3.592 1.00 0.00 C ATOM 0 H MET A 19 5.691 -8.580 0.979 1.00 0.00 H new ATOM 0 HA MET A 19 7.623 -9.814 -0.895 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.292 -9.900 2.050 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.368 -11.495 1.326 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.590 -11.340 1.096 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.432 -9.875 0.147 1.00 0.00 H new ATOM 0 HE1 MET A 19 10.755 -10.260 4.485 1.00 0.00 H new ATOM 0 HE2 MET A 19 9.411 -11.251 3.870 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.019 -11.365 3.116 1.00 0.00 H new ATOM 329 N PRO A 20 6.260 -12.148 -0.859 1.00 0.00 N ATOM 330 CA PRO A 20 5.339 -13.204 -1.291 1.00 0.00 C ATOM 331 C PRO A 20 4.430 -13.671 -0.159 1.00 0.00 C ATOM 332 O PRO A 20 3.307 -14.118 -0.399 1.00 0.00 O ATOM 333 CB PRO A 20 6.264 -14.344 -1.733 1.00 0.00 C ATOM 334 CG PRO A 20 7.620 -13.732 -1.852 1.00 0.00 C ATOM 335 CD PRO A 20 7.654 -12.609 -0.865 1.00 0.00 C ATOM 0 HA PRO A 20 4.670 -12.857 -2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.262 -15.156 -1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.939 -14.767 -2.684 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.399 -14.464 -1.637 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.796 -13.367 -2.864 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.974 -12.945 0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.341 -11.820 -1.172 1.00 0.00 H new ATOM 343 N ASN A 21 4.918 -13.561 1.080 1.00 0.00 N ATOM 344 CA ASN A 21 4.141 -13.968 2.252 1.00 0.00 C ATOM 345 C ASN A 21 2.714 -13.446 2.154 1.00 0.00 C ATOM 346 O ASN A 21 1.770 -14.077 2.631 1.00 0.00 O ATOM 347 CB ASN A 21 4.797 -13.454 3.535 1.00 0.00 C ATOM 348 CG ASN A 21 6.289 -13.719 3.571 1.00 0.00 C ATOM 349 OD1 ASN A 21 7.095 -12.791 3.661 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.666 -14.989 3.502 1.00 0.00 N ATOM 0 H ASN A 21 5.845 -13.194 1.296 1.00 0.00 H new ATOM 0 HA ASN A 21 4.116 -15.057 2.282 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.619 -12.382 3.626 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.326 -13.929 4.396 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.657 -15.229 3.523 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.965 -15.726 3.428 1.00 0.00 H new ATOM 357 N LEU A 22 2.568 -12.291 1.515 1.00 0.00 N ATOM 358 CA LEU A 22 1.266 -11.671 1.325 1.00 0.00 C ATOM 359 C LEU A 22 1.038 -11.384 -0.149 1.00 0.00 C ATOM 360 O LEU A 22 1.984 -11.388 -0.936 1.00 0.00 O ATOM 361 CB LEU A 22 1.163 -10.388 2.155 1.00 0.00 C ATOM 362 CG LEU A 22 0.487 -9.183 1.492 1.00 0.00 C ATOM 363 CD1 LEU A 22 0.039 -8.199 2.552 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.423 -8.507 0.500 1.00 0.00 C ATOM 0 H LEU A 22 3.344 -11.762 1.117 1.00 0.00 H new ATOM 0 HA LEU A 22 0.491 -12.358 1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.619 -10.620 3.071 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.170 -10.092 2.448 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.384 -9.536 0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.441 -7.344 2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.669 -8.685 3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.904 -7.859 3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.917 -7.656 0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.317 -8.163 1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.706 -9.218 -0.276 1.00 0.00 H new ATOM 376 N ASN A 23 -0.219 -11.130 -0.503 1.00 0.00 N ATOM 377 CA ASN A 23 -0.617 -10.822 -1.885 1.00 0.00 C ATOM 378 C ASN A 23 -1.991 -11.415 -2.183 1.00 0.00 C ATOM 379 O ASN A 23 -2.198 -12.073 -3.203 1.00 0.00 O ATOM 380 CB ASN A 23 0.414 -11.336 -2.910 1.00 0.00 C ATOM 381 CG ASN A 23 -0.009 -11.098 -4.348 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.252 -9.896 -4.849 1.00 0.00 O flip ATOM 383 ND2 ASN A 23 -0.556 -11.984 -5.004 1.00 0.00 N flip ATOM 0 H ASN A 23 -0.996 -11.131 0.157 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.662 -9.737 -1.978 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.371 -10.844 -2.732 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.571 -12.404 -2.755 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.738 -12.894 -4.580 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.827 -11.809 -5.972 1.00 0.00 H new ATOM 390 N GLU A 24 -2.928 -11.168 -1.281 1.00 0.00 N ATOM 391 CA GLU A 24 -4.290 -11.664 -1.437 1.00 0.00 C ATOM 392 C GLU A 24 -5.333 -10.577 -1.139 1.00 0.00 C ATOM 393 O GLU A 24 -5.717 -9.818 -2.028 1.00 0.00 O ATOM 394 CB GLU A 24 -4.510 -12.888 -0.541 1.00 0.00 C ATOM 395 CG GLU A 24 -5.963 -13.329 -0.445 1.00 0.00 C ATOM 396 CD GLU A 24 -6.106 -14.826 -0.249 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.221 -15.427 0.398 1.00 0.00 O ATOM 398 OE2 GLU A 24 -7.097 -15.398 -0.741 1.00 0.00 O ATOM 0 H GLU A 24 -2.772 -10.626 -0.431 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.421 -11.957 -2.479 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.913 -13.717 -0.922 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.142 -12.664 0.460 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.442 -12.810 0.385 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.489 -13.033 -1.352 1.00 0.00 H new ATOM 405 N ASP A 25 -5.800 -10.519 0.105 1.00 0.00 N ATOM 406 CA ASP A 25 -6.811 -9.546 0.508 1.00 0.00 C ATOM 407 C ASP A 25 -6.187 -8.253 1.022 1.00 0.00 C ATOM 408 O ASP A 25 -6.643 -7.155 0.700 1.00 0.00 O ATOM 409 CB ASP A 25 -7.697 -10.155 1.594 1.00 0.00 C ATOM 410 CG ASP A 25 -9.009 -10.664 1.048 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.785 -9.848 0.509 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.269 -11.884 1.157 1.00 0.00 O ATOM 0 H ASP A 25 -5.492 -11.138 0.855 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.406 -9.299 -0.371 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.165 -10.975 2.076 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.892 -9.407 2.362 1.00 0.00 H new ATOM 417 N GLN A 26 -5.164 -8.404 1.849 1.00 0.00 N ATOM 418 CA GLN A 26 -4.469 -7.276 2.463 1.00 0.00 C ATOM 419 C GLN A 26 -4.263 -6.114 1.511 1.00 0.00 C ATOM 420 O GLN A 26 -4.434 -4.952 1.880 1.00 0.00 O ATOM 421 CB GLN A 26 -3.107 -7.723 2.979 1.00 0.00 C ATOM 422 CG GLN A 26 -3.138 -8.266 4.397 1.00 0.00 C ATOM 423 CD GLN A 26 -3.768 -7.301 5.382 1.00 0.00 C ATOM 424 OE1 GLN A 26 -3.949 -6.121 5.082 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.107 -7.801 6.564 1.00 0.00 N ATOM 0 H GLN A 26 -4.789 -9.314 2.116 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.105 -6.932 3.278 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.711 -8.491 2.314 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.418 -6.879 2.938 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.692 -9.204 4.410 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.121 -8.492 4.717 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.938 -8.786 6.769 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.537 -7.200 7.268 1.00 0.00 H new ATOM 434 N ARG A 27 -3.869 -6.433 0.300 1.00 0.00 N ATOM 435 CA ARG A 27 -3.608 -5.410 -0.697 1.00 0.00 C ATOM 436 C ARG A 27 -4.892 -4.967 -1.369 1.00 0.00 C ATOM 437 O ARG A 27 -4.978 -3.857 -1.881 1.00 0.00 O ATOM 438 CB ARG A 27 -2.600 -5.902 -1.728 1.00 0.00 C ATOM 439 CG ARG A 27 -1.405 -6.606 -1.098 1.00 0.00 C ATOM 440 CD ARG A 27 -1.753 -8.018 -0.661 1.00 0.00 C ATOM 441 NE ARG A 27 -2.773 -8.621 -1.529 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.672 -8.719 -2.860 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.555 -8.369 -3.477 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.684 -9.197 -3.570 1.00 0.00 N ATOM 0 H ARG A 27 -3.721 -7.389 -0.022 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.179 -4.547 -0.188 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.096 -6.585 -2.417 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.248 -5.055 -2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.583 -6.638 -1.813 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.057 -6.034 -0.238 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.854 -8.634 -0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.114 -8.002 0.367 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.615 -8.990 -1.088 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.762 -8.021 -2.938 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.487 -8.447 -4.492 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.541 -9.491 -3.102 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.605 -9.271 -4.584 1.00 0.00 H new ATOM 458 N ASN A 28 -5.907 -5.819 -1.348 1.00 0.00 N ATOM 459 CA ASN A 28 -7.182 -5.451 -1.940 1.00 0.00 C ATOM 460 C ASN A 28 -7.640 -4.114 -1.365 1.00 0.00 C ATOM 461 O ASN A 28 -8.078 -3.221 -2.094 1.00 0.00 O ATOM 462 CB ASN A 28 -8.229 -6.534 -1.671 1.00 0.00 C ATOM 463 CG ASN A 28 -9.197 -6.700 -2.826 1.00 0.00 C ATOM 464 OD1 ASN A 28 -8.915 -7.417 -3.785 1.00 0.00 O ATOM 465 ND2 ASN A 28 -10.340 -6.033 -2.738 1.00 0.00 N ATOM 0 H ASN A 28 -5.874 -6.751 -0.936 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.062 -5.356 -3.019 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.727 -7.483 -1.482 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.785 -6.282 -0.768 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.030 -6.103 -3.486 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.529 -5.451 -1.922 1.00 0.00 H new ATOM 472 N ALA A 29 -7.505 -3.977 -0.048 1.00 0.00 N ATOM 473 CA ALA A 29 -7.881 -2.747 0.635 1.00 0.00 C ATOM 474 C ALA A 29 -6.711 -1.770 0.684 1.00 0.00 C ATOM 475 O ALA A 29 -6.905 -0.555 0.693 1.00 0.00 O ATOM 476 CB ALA A 29 -8.377 -3.054 2.040 1.00 0.00 C ATOM 0 H ALA A 29 -7.138 -4.704 0.566 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.689 -2.278 0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.655 -2.125 2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.246 -3.710 1.984 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.586 -3.547 2.605 1.00 0.00 H new ATOM 482 N PHE A 30 -5.495 -2.309 0.713 1.00 0.00 N ATOM 483 CA PHE A 30 -4.292 -1.483 0.761 1.00 0.00 C ATOM 484 C PHE A 30 -4.021 -0.841 -0.595 1.00 0.00 C ATOM 485 O PHE A 30 -3.727 0.351 -0.675 1.00 0.00 O ATOM 486 CB PHE A 30 -3.096 -2.309 1.238 1.00 0.00 C ATOM 487 CG PHE A 30 -2.992 -2.378 2.725 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.105 -2.628 3.515 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.775 -2.173 3.334 1.00 0.00 C ATOM 490 CE1 PHE A 30 -3.991 -2.668 4.888 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.656 -2.213 4.697 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.764 -2.459 5.483 1.00 0.00 C ATOM 0 H PHE A 30 -5.317 -3.313 0.704 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.451 -0.678 1.479 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.176 -3.320 0.837 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.180 -1.878 0.835 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.066 -2.792 3.051 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.902 -1.978 2.728 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.861 -2.863 5.497 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.693 -2.052 5.159 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.671 -2.488 6.559 1.00 0.00 H new ATOM 502 N ILE A 31 -4.162 -1.614 -1.667 1.00 0.00 N ATOM 503 CA ILE A 31 -3.972 -1.082 -2.996 1.00 0.00 C ATOM 504 C ILE A 31 -4.959 0.064 -3.202 1.00 0.00 C ATOM 505 O ILE A 31 -4.638 1.074 -3.823 1.00 0.00 O ATOM 506 CB ILE A 31 -4.194 -2.164 -4.074 1.00 0.00 C ATOM 507 CG1 ILE A 31 -3.220 -3.334 -3.875 1.00 0.00 C ATOM 508 CG2 ILE A 31 -4.025 -1.562 -5.453 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.765 -4.660 -4.360 1.00 0.00 C ATOM 0 H ILE A 31 -4.406 -2.604 -1.634 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.946 -0.727 -3.093 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.210 -2.548 -3.980 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.291 -3.117 -4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.974 -3.416 -2.816 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.183 -2.332 -6.208 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.752 -0.762 -5.592 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.018 -1.158 -5.553 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.025 -5.442 -4.189 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.678 -4.899 -3.815 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.984 -4.595 -5.426 1.00 0.00 H new ATOM 521 N GLN A 32 -6.160 -0.100 -2.639 1.00 0.00 N ATOM 522 CA GLN A 32 -7.192 0.927 -2.720 1.00 0.00 C ATOM 523 C GLN A 32 -6.836 2.086 -1.792 1.00 0.00 C ATOM 524 O GLN A 32 -6.769 3.240 -2.219 1.00 0.00 O ATOM 525 CB GLN A 32 -8.556 0.348 -2.338 1.00 0.00 C ATOM 526 CG GLN A 32 -9.067 -0.702 -3.312 1.00 0.00 C ATOM 527 CD GLN A 32 -10.163 -0.176 -4.206 1.00 0.00 C ATOM 528 OE1 GLN A 32 -11.103 0.478 -3.745 1.00 0.00 O ATOM 529 NE2 GLN A 32 -10.063 -0.463 -5.499 1.00 0.00 N ATOM 0 H GLN A 32 -6.437 -0.935 -2.123 1.00 0.00 H new ATOM 0 HA GLN A 32 -7.248 1.291 -3.746 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.488 -0.093 -1.344 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.282 1.159 -2.278 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.239 -1.056 -3.927 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.439 -1.561 -2.753 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -9.270 -1.006 -5.841 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -10.779 -0.140 -6.150 1.00 0.00 H new ATOM 538 N SER A 33 -6.575 1.763 -0.524 1.00 0.00 N ATOM 539 CA SER A 33 -6.186 2.768 0.468 1.00 0.00 C ATOM 540 C SER A 33 -5.055 3.626 -0.075 1.00 0.00 C ATOM 541 O SER A 33 -4.914 4.799 0.270 1.00 0.00 O ATOM 542 CB SER A 33 -5.732 2.084 1.752 1.00 0.00 C ATOM 543 OG SER A 33 -5.840 2.958 2.863 1.00 0.00 O ATOM 0 H SER A 33 -6.626 0.812 -0.159 1.00 0.00 H new ATOM 0 HA SER A 33 -7.047 3.401 0.681 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.336 1.193 1.926 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.699 1.753 1.645 1.00 0.00 H new ATOM 0 HG SER A 33 -5.544 2.494 3.674 1.00 0.00 H new ATOM 656 N SER A 41 -0.624 6.557 2.267 1.00 0.00 N ATOM 657 CA SER A 41 0.076 5.512 1.539 1.00 0.00 C ATOM 658 C SER A 41 1.171 4.908 2.399 1.00 0.00 C ATOM 659 O SER A 41 1.495 3.728 2.279 1.00 0.00 O ATOM 660 CB SER A 41 0.656 6.054 0.237 1.00 0.00 C ATOM 661 OG SER A 41 -0.362 6.204 -0.733 1.00 0.00 O ATOM 0 HA SER A 41 -0.641 4.729 1.292 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.138 7.015 0.419 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.425 5.377 -0.135 1.00 0.00 H new ATOM 0 HG SER A 41 -0.314 7.102 -1.122 1.00 0.00 H new ATOM 667 N ALA A 42 1.714 5.716 3.290 1.00 0.00 N ATOM 668 CA ALA A 42 2.738 5.247 4.197 1.00 0.00 C ATOM 669 C ALA A 42 2.122 4.273 5.196 1.00 0.00 C ATOM 670 O ALA A 42 2.810 3.438 5.782 1.00 0.00 O ATOM 671 CB ALA A 42 3.403 6.413 4.914 1.00 0.00 C ATOM 0 H ALA A 42 1.462 6.698 3.403 1.00 0.00 H new ATOM 0 HA ALA A 42 3.510 4.730 3.627 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.169 6.035 5.591 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.861 7.077 4.181 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.655 6.964 5.485 1.00 0.00 H new ATOM 677 N ASN A 43 0.806 4.392 5.376 1.00 0.00 N ATOM 678 CA ASN A 43 0.067 3.534 6.287 1.00 0.00 C ATOM 679 C ASN A 43 -0.066 2.148 5.687 1.00 0.00 C ATOM 680 O ASN A 43 0.190 1.138 6.341 1.00 0.00 O ATOM 681 CB ASN A 43 -1.325 4.117 6.514 1.00 0.00 C ATOM 682 CG ASN A 43 -1.377 5.049 7.709 1.00 0.00 C ATOM 683 OD1 ASN A 43 -1.841 6.185 7.604 1.00 0.00 O ATOM 684 ND2 ASN A 43 -0.903 4.572 8.853 1.00 0.00 N ATOM 0 H ASN A 43 0.230 5.083 4.895 1.00 0.00 H new ATOM 0 HA ASN A 43 0.600 3.471 7.236 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.639 4.658 5.621 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.036 3.304 6.660 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.914 5.153 9.691 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.528 3.624 8.894 1.00 0.00 H new ATOM 691 N VAL A 44 -0.459 2.124 4.425 1.00 0.00 N ATOM 692 CA VAL A 44 -0.624 0.883 3.697 1.00 0.00 C ATOM 693 C VAL A 44 0.688 0.111 3.643 1.00 0.00 C ATOM 694 O VAL A 44 0.726 -1.082 3.927 1.00 0.00 O ATOM 695 CB VAL A 44 -1.149 1.108 2.263 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.647 0.900 2.220 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.815 2.484 1.712 1.00 0.00 C ATOM 0 H VAL A 44 -0.671 2.960 3.881 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.369 0.301 4.239 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.644 0.377 1.631 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -3.008 1.061 1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.882 -0.118 2.531 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.132 1.607 2.893 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.212 2.577 0.701 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.260 3.249 2.349 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.267 2.614 1.690 1.00 0.00 H new ATOM 707 N LEU A 45 1.766 0.804 3.295 1.00 0.00 N ATOM 708 CA LEU A 45 3.081 0.182 3.225 1.00 0.00 C ATOM 709 C LEU A 45 3.571 -0.155 4.625 1.00 0.00 C ATOM 710 O LEU A 45 4.127 -1.228 4.857 1.00 0.00 O ATOM 711 CB LEU A 45 4.091 1.087 2.509 1.00 0.00 C ATOM 712 CG LEU A 45 4.313 2.468 3.130 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.271 2.377 4.311 1.00 0.00 C ATOM 714 CD2 LEU A 45 4.848 3.437 2.082 1.00 0.00 C ATOM 0 H LEU A 45 1.755 1.796 3.057 1.00 0.00 H new ATOM 0 HA LEU A 45 2.991 -0.737 2.646 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.049 0.569 2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.761 1.223 1.479 1.00 0.00 H new ATOM 0 HG LEU A 45 3.356 2.842 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.416 3.369 4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.854 1.713 5.068 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.230 1.984 3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.002 4.416 2.536 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.796 3.065 1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.130 3.524 1.267 1.00 0.00 H new ATOM 725 N ALA A 46 3.340 0.761 5.563 1.00 0.00 N ATOM 726 CA ALA A 46 3.739 0.545 6.945 1.00 0.00 C ATOM 727 C ALA A 46 3.177 -0.781 7.432 1.00 0.00 C ATOM 728 O ALA A 46 3.902 -1.642 7.939 1.00 0.00 O ATOM 729 CB ALA A 46 3.256 1.688 7.827 1.00 0.00 C ATOM 0 H ALA A 46 2.880 1.655 5.389 1.00 0.00 H new ATOM 0 HA ALA A 46 4.827 0.514 7.002 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.564 1.508 8.857 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.689 2.625 7.477 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.169 1.750 7.779 1.00 0.00 H new ATOM 735 N GLU A 47 1.876 -0.959 7.237 1.00 0.00 N ATOM 736 CA GLU A 47 1.232 -2.190 7.617 1.00 0.00 C ATOM 737 C GLU A 47 1.631 -3.280 6.638 1.00 0.00 C ATOM 738 O GLU A 47 1.782 -4.436 7.018 1.00 0.00 O ATOM 739 CB GLU A 47 -0.285 -2.022 7.649 1.00 0.00 C ATOM 740 CG GLU A 47 -0.797 -1.348 8.910 1.00 0.00 C ATOM 741 CD GLU A 47 -1.977 -2.074 9.524 1.00 0.00 C ATOM 742 OE1 GLU A 47 -3.111 -1.887 9.031 1.00 0.00 O ATOM 743 OE2 GLU A 47 -1.769 -2.831 10.496 1.00 0.00 O ATOM 0 H GLU A 47 1.257 -0.264 6.819 1.00 0.00 H new ATOM 0 HA GLU A 47 1.553 -2.469 8.621 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.595 -1.437 6.783 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.753 -3.002 7.556 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.010 -1.292 9.640 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.087 -0.324 8.677 1.00 0.00 H new ATOM 750 N ALA A 48 1.834 -2.901 5.367 1.00 0.00 N ATOM 751 CA ALA A 48 2.248 -3.867 4.349 1.00 0.00 C ATOM 752 C ALA A 48 3.375 -4.743 4.870 1.00 0.00 C ATOM 753 O ALA A 48 3.515 -5.904 4.488 1.00 0.00 O ATOM 754 CB ALA A 48 2.676 -3.152 3.088 1.00 0.00 C ATOM 0 H ALA A 48 1.719 -1.946 5.027 1.00 0.00 H new ATOM 0 HA ALA A 48 1.397 -4.506 4.115 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.981 -3.884 2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.843 -2.565 2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.513 -2.491 3.311 1.00 0.00 H new ATOM 760 N GLN A 49 4.167 -4.168 5.761 1.00 0.00 N ATOM 761 CA GLN A 49 5.279 -4.862 6.371 1.00 0.00 C ATOM 762 C GLN A 49 4.789 -5.793 7.475 1.00 0.00 C ATOM 763 O GLN A 49 5.335 -6.879 7.673 1.00 0.00 O ATOM 764 CB GLN A 49 6.242 -3.834 6.947 1.00 0.00 C ATOM 765 CG GLN A 49 7.397 -3.495 6.022 1.00 0.00 C ATOM 766 CD GLN A 49 8.434 -2.609 6.686 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.392 -2.381 7.895 1.00 0.00 O ATOM 768 NE2 GLN A 49 9.374 -2.104 5.896 1.00 0.00 N ATOM 0 H GLN A 49 4.053 -3.206 6.079 1.00 0.00 H new ATOM 0 HA GLN A 49 5.786 -5.465 5.618 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.691 -2.922 7.176 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.641 -4.210 7.889 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.873 -4.417 5.687 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.012 -2.994 5.134 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.372 -2.319 4.899 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.099 -1.501 6.286 1.00 0.00 H new ATOM 777 N LYS A 50 3.758 -5.358 8.193 1.00 0.00 N ATOM 778 CA LYS A 50 3.196 -6.155 9.278 1.00 0.00 C ATOM 779 C LYS A 50 2.266 -7.237 8.742 1.00 0.00 C ATOM 780 O LYS A 50 2.294 -8.372 9.205 1.00 0.00 O ATOM 781 CB LYS A 50 2.437 -5.261 10.267 1.00 0.00 C ATOM 782 CG LYS A 50 1.463 -6.021 11.161 1.00 0.00 C ATOM 783 CD LYS A 50 0.675 -5.076 12.056 1.00 0.00 C ATOM 784 CE LYS A 50 0.630 -5.573 13.492 1.00 0.00 C ATOM 785 NZ LYS A 50 -0.004 -4.580 14.404 1.00 0.00 N ATOM 0 H LYS A 50 3.296 -4.461 8.044 1.00 0.00 H new ATOM 0 HA LYS A 50 4.024 -6.637 9.797 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.157 -4.736 10.894 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.888 -4.503 9.709 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.775 -6.598 10.543 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.012 -6.733 11.776 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.128 -4.085 12.027 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.341 -4.974 11.674 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.076 -6.511 13.534 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.643 -5.786 13.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.015 -4.957 15.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.539 -3.693 14.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.979 -4.396 14.093 1.00 0.00 H new ATOM 799 N LEU A 51 1.438 -6.870 7.773 1.00 0.00 N ATOM 800 CA LEU A 51 0.490 -7.810 7.185 1.00 0.00 C ATOM 801 C LEU A 51 1.230 -8.956 6.517 1.00 0.00 C ATOM 802 O LEU A 51 0.918 -10.126 6.727 1.00 0.00 O ATOM 803 CB LEU A 51 -0.432 -7.139 6.152 1.00 0.00 C ATOM 804 CG LEU A 51 -0.681 -5.641 6.327 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.652 -4.931 4.987 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.003 -5.398 7.033 1.00 0.00 C ATOM 0 H LEU A 51 1.403 -5.930 7.377 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.129 -8.185 8.000 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.007 -7.300 5.161 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.395 -7.649 6.173 1.00 0.00 H new ATOM 0 HG LEU A 51 0.118 -5.233 6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.832 -3.866 5.135 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.323 -5.073 4.521 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.427 -5.343 4.340 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.162 -4.326 7.148 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.814 -5.824 6.443 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.983 -5.869 8.016 1.00 0.00 H new ATOM 818 N ASN A 52 2.219 -8.610 5.709 1.00 0.00 N ATOM 819 CA ASN A 52 3.009 -9.618 5.013 1.00 0.00 C ATOM 820 C ASN A 52 3.581 -10.614 6.003 1.00 0.00 C ATOM 821 O ASN A 52 3.657 -11.814 5.731 1.00 0.00 O ATOM 822 CB ASN A 52 4.149 -8.966 4.241 1.00 0.00 C ATOM 823 CG ASN A 52 4.969 -9.976 3.466 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.638 -10.160 2.196 1.00 0.00 O flip ATOM 825 ND2 ASN A 52 5.894 -10.583 4.004 1.00 0.00 N flip ATOM 0 H ASN A 52 2.494 -7.647 5.518 1.00 0.00 H new ATOM 0 HA ASN A 52 2.354 -10.137 4.313 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.742 -8.226 3.552 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.797 -8.432 4.936 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.115 -10.411 4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.440 -11.259 3.469 1.00 0.00 H new ATOM 832 N ASP A 53 3.986 -10.102 7.154 1.00 0.00 N ATOM 833 CA ASP A 53 4.558 -10.933 8.191 1.00 0.00 C ATOM 834 C ASP A 53 3.470 -11.506 9.094 1.00 0.00 C ATOM 835 O ASP A 53 3.655 -12.550 9.719 1.00 0.00 O ATOM 836 CB ASP A 53 5.569 -10.142 9.023 1.00 0.00 C ATOM 837 CG ASP A 53 6.500 -9.308 8.166 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.620 -9.602 6.959 1.00 0.00 O ATOM 839 OD2 ASP A 53 7.111 -8.359 8.703 1.00 0.00 O ATOM 0 H ASP A 53 3.927 -9.111 7.390 1.00 0.00 H new ATOM 0 HA ASP A 53 5.076 -11.761 7.706 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.035 -9.490 9.714 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.157 -10.833 9.627 1.00 0.00 H new ATOM 844 N VAL A 54 2.334 -10.810 9.167 1.00 0.00 N ATOM 845 CA VAL A 54 1.224 -11.242 10.001 1.00 0.00 C ATOM 846 C VAL A 54 0.831 -12.687 9.691 1.00 0.00 C ATOM 847 O VAL A 54 0.260 -13.379 10.531 1.00 0.00 O ATOM 848 CB VAL A 54 0.001 -10.309 9.821 1.00 0.00 C ATOM 849 CG1 VAL A 54 -0.809 -10.676 8.585 1.00 0.00 C ATOM 850 CG2 VAL A 54 -0.879 -10.333 11.062 1.00 0.00 C ATOM 0 H VAL A 54 2.164 -9.944 8.656 1.00 0.00 H new ATOM 0 HA VAL A 54 1.553 -11.189 11.039 1.00 0.00 H new ATOM 0 HB VAL A 54 0.379 -9.296 9.679 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.658 -9.999 8.493 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.180 -10.591 7.699 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.170 -11.700 8.677 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.733 -9.671 10.916 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.233 -11.349 11.237 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.302 -9.996 11.923 1.00 0.00 H new