USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 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 29 ASN :FLIP amide:sc= 0.646 F(o=-1.4,f=-0.16) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -0.806! F(o=-1.4,f=-0.16!) USER MOD Set 2.1: A 22 ASN : amide:sc= 0.2 K(o=-1.9,f=-4.8) USER MOD Set 2.2: A 53 ASN : amide:sc= -2.05! C(o=-1.9!,f=-9.3!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.15 F(o=-2!,f=-0.15) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -4.13! C(o=-4.1!,f=-20!) USER MOD Single : A 27 GLN : amide:sc= -0.45 K(o=-0.45,f=-1.3) USER MOD Single : A 34 SER OG : rot -59:sc= 0.215 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -1.64 K(o=-1.6,f=-4.2!) USER MOD Single : A 42 SER OG : rot -91:sc= 0.0937 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.392 F(o=-2.2,f=-0.39) USER MOD Single : A 50 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0754) USER MOD Single : A 51 LYS NZ :NH3+ 147:sc= -0.23 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -6.794 -2.737 71.527 1.00 23.31 N ATOM 168 CA GLN A 11 -6.387 -4.002 72.125 1.00 35.21 C ATOM 169 C GLN A 11 -6.846 -5.209 71.312 1.00 31.32 C ATOM 170 O GLN A 11 -6.102 -6.180 71.172 1.00 14.42 O ATOM 171 CB GLN A 11 -6.953 -4.104 73.544 1.00 43.44 C ATOM 172 CG GLN A 11 -6.364 -5.330 74.246 1.00 25.43 C ATOM 173 CD GLN A 11 -6.897 -5.420 75.672 1.00 5.02 C ATOM 174 OE1 GLN A 11 -7.571 -4.504 76.142 1.00 45.33 O ATOM 175 NE2 GLN A 11 -6.632 -6.476 76.392 1.00 62.12 N ATOM 0 HA GLN A 11 -5.297 -4.014 72.144 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -6.715 -3.201 74.107 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.040 -4.180 73.508 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.622 -6.234 73.695 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.276 -5.264 74.259 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -6.073 -7.234 76.000 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -6.984 -6.544 77.347 1.00 62.12 H new ATOM 184 N ASN A 12 -8.059 -5.158 70.768 1.00 13.41 N ATOM 185 CA ASN A 12 -8.546 -6.276 69.975 1.00 72.10 C ATOM 186 C ASN A 12 -7.600 -6.539 68.819 1.00 64.04 C ATOM 187 O ASN A 12 -7.325 -7.688 68.454 1.00 71.12 O ATOM 188 CB ASN A 12 -9.944 -5.968 69.434 1.00 65.50 C ATOM 189 CG ASN A 12 -10.553 -7.220 68.813 1.00 14.44 C ATOM 190 OD1 ASN A 12 -9.923 -8.359 68.909 1.00 30.24 O flip ATOM 191 ND2 ASN A 12 -11.631 -7.160 68.222 1.00 22.34 N flip ATOM 0 H ASN A 12 -8.706 -4.375 70.859 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.596 -7.161 70.609 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.582 -5.605 70.240 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.888 -5.174 68.689 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -12.123 -6.270 68.147 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -12.033 -8.001 67.807 1.00 22.34 H new ATOM 198 N ALA A 13 -7.107 -5.452 68.246 1.00 31.21 N ATOM 199 CA ALA A 13 -6.198 -5.542 67.125 1.00 71.52 C ATOM 200 C ALA A 13 -4.893 -6.222 67.513 1.00 24.53 C ATOM 201 O ALA A 13 -4.303 -6.954 66.720 1.00 54.55 O ATOM 202 CB ALA A 13 -5.903 -4.133 66.607 1.00 63.24 C ATOM 0 H ALA A 13 -7.324 -4.500 68.542 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.671 -6.144 66.349 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.218 -4.192 65.761 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.832 -3.660 66.289 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.448 -3.541 67.401 1.00 63.24 H new ATOM 208 N PHE A 14 -4.436 -5.955 68.732 1.00 65.22 N ATOM 209 CA PHE A 14 -3.180 -6.524 69.199 1.00 35.44 C ATOM 210 C PHE A 14 -3.210 -8.054 69.185 1.00 4.41 C ATOM 211 O PHE A 14 -2.267 -8.692 68.717 1.00 71.43 O ATOM 212 CB PHE A 14 -2.908 -5.996 70.612 1.00 55.01 C ATOM 213 CG PHE A 14 -1.549 -6.437 71.099 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.411 -5.703 70.737 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.422 -7.562 71.920 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.851 -6.096 71.193 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.158 -7.953 72.379 1.00 42.42 C ATOM 218 CZ PHE A 14 0.977 -7.221 72.015 1.00 2.31 C ATOM 0 H PHE A 14 -4.911 -5.355 69.407 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.378 -6.223 68.525 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.964 -4.907 70.615 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.678 -6.357 71.294 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.509 -4.833 70.105 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.298 -8.129 72.200 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.728 -5.532 70.911 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.059 -8.821 73.015 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.951 -7.524 72.369 1.00 2.31 H new ATOM 228 N TRP A 15 -4.300 -8.641 69.681 1.00 12.23 N ATOM 229 CA TRP A 15 -4.426 -10.099 69.691 1.00 25.15 C ATOM 230 C TRP A 15 -4.378 -10.726 68.305 1.00 25.25 C ATOM 231 O TRP A 15 -3.813 -11.807 68.137 1.00 74.33 O ATOM 232 CB TRP A 15 -5.713 -10.530 70.409 1.00 34.13 C ATOM 233 CG TRP A 15 -5.554 -10.325 71.877 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.091 -9.322 72.607 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.802 -11.156 72.800 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.710 -9.487 73.928 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.915 -10.607 74.096 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.039 -12.330 72.631 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.290 -11.198 75.196 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.410 -12.927 73.736 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.535 -12.362 75.015 1.00 14.45 C ATOM 0 H TRP A 15 -5.096 -8.139 70.075 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.555 -10.466 70.235 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.560 -9.951 70.040 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.927 -11.578 70.198 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.713 -8.526 72.224 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -5.982 -8.860 74.685 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.938 -12.771 71.650 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.389 -10.760 76.178 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -2.827 -13.826 73.601 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.048 -12.826 75.860 1.00 14.45 H new ATOM 252 N GLU A 16 -4.986 -10.086 67.315 1.00 74.21 N ATOM 253 CA GLU A 16 -4.984 -10.683 65.988 1.00 41.10 C ATOM 254 C GLU A 16 -3.570 -10.804 65.441 1.00 51.32 C ATOM 255 O GLU A 16 -3.248 -11.775 64.756 1.00 41.00 O ATOM 256 CB GLU A 16 -5.837 -9.859 65.030 1.00 2.25 C ATOM 257 CG GLU A 16 -7.296 -9.896 65.484 1.00 70.52 C ATOM 258 CD GLU A 16 -8.167 -9.136 64.492 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.611 -8.498 63.615 1.00 0.43 O ATOM 260 OE2 GLU A 16 -9.378 -9.203 64.625 1.00 3.24 O ATOM 0 H GLU A 16 -5.468 -9.191 67.398 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.408 -11.684 66.075 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.480 -8.830 65.002 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.750 -10.254 64.018 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.635 -10.929 65.562 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.389 -9.454 66.476 1.00 70.52 H new ATOM 267 N ILE A 17 -2.715 -9.832 65.752 1.00 1.12 N ATOM 268 CA ILE A 17 -1.341 -9.898 65.276 1.00 74.12 C ATOM 269 C ILE A 17 -0.671 -11.154 65.819 1.00 52.43 C ATOM 270 O ILE A 17 0.039 -11.856 65.100 1.00 71.24 O ATOM 271 CB ILE A 17 -0.558 -8.658 65.734 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.252 -7.360 65.277 1.00 21.11 C ATOM 273 CG2 ILE A 17 0.852 -8.705 65.142 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.660 -7.438 63.803 1.00 11.10 C ATOM 0 H ILE A 17 -2.942 -9.013 66.315 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.347 -9.929 64.186 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.515 -8.663 66.823 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -2.134 -7.180 65.892 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.581 -6.514 65.427 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.411 -7.827 65.464 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.361 -9.606 65.485 1.00 5.42 H new ATOM 0 HG23 ILE A 17 0.790 -8.716 64.054 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -2.147 -6.508 63.511 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.774 -7.593 63.188 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.350 -8.269 63.660 1.00 11.10 H new ATOM 286 N LEU A 18 -0.914 -11.437 67.098 1.00 13.32 N ATOM 287 CA LEU A 18 -0.342 -12.621 67.728 1.00 64.35 C ATOM 288 C LEU A 18 -0.840 -13.891 67.057 1.00 73.55 C ATOM 289 O LEU A 18 -0.127 -14.891 66.973 1.00 1.11 O ATOM 290 CB LEU A 18 -0.751 -12.692 69.204 1.00 23.24 C ATOM 291 CG LEU A 18 -0.317 -11.434 69.971 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.636 -11.620 71.463 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.191 -11.183 69.788 1.00 62.50 C ATOM 0 H LEU A 18 -1.497 -10.868 67.711 1.00 13.32 H new ATOM 0 HA LEU A 18 0.741 -12.545 67.630 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.832 -12.809 69.278 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.303 -13.573 69.665 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.859 -10.573 69.580 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.330 -10.731 72.014 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.707 -11.775 71.589 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -0.097 -12.487 71.845 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.480 -10.288 70.338 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.751 -12.038 70.166 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.411 -11.045 68.729 1.00 62.50 H new ATOM 305 N HIS A 19 -2.102 -13.857 66.651 1.00 44.31 N ATOM 306 CA HIS A 19 -2.742 -15.022 66.065 1.00 21.24 C ATOM 307 C HIS A 19 -2.051 -15.552 64.803 1.00 30.12 C ATOM 308 O HIS A 19 -1.877 -16.754 64.679 1.00 12.43 O ATOM 309 CB HIS A 19 -4.195 -14.681 65.740 1.00 12.43 C ATOM 310 CG HIS A 19 -4.898 -15.909 65.231 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.130 -17.014 66.036 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.430 -16.221 64.004 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.775 -17.930 65.291 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.983 -17.497 64.045 1.00 31.43 N ATOM 0 H HIS A 19 -2.701 -13.034 66.718 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.672 -15.818 66.806 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.699 -14.304 66.630 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.235 -13.890 64.991 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.421 -15.574 63.139 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.087 -18.897 65.656 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.448 -17.995 63.286 1.00 31.43 H new ATOM 323 N LEU A 20 -1.663 -14.658 63.884 1.00 53.41 N ATOM 324 CA LEU A 20 -1.023 -15.068 62.610 1.00 33.53 C ATOM 325 C LEU A 20 -0.117 -16.297 62.802 1.00 54.01 C ATOM 326 O LEU A 20 1.067 -16.137 63.103 1.00 31.14 O ATOM 327 CB LEU A 20 -0.164 -13.915 62.051 1.00 25.23 C ATOM 328 CG LEU A 20 -0.901 -12.572 62.144 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.023 -11.454 61.653 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.148 -12.600 61.263 1.00 14.15 C ATOM 0 H LEU A 20 -1.777 -13.650 63.990 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.823 -15.320 61.914 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.773 -13.856 62.604 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.091 -14.120 61.011 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.190 -12.395 63.180 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.497 -10.498 61.717 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.918 -11.423 62.274 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.306 -11.644 60.618 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.666 -11.643 61.334 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.858 -12.779 60.228 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.812 -13.397 61.597 1.00 14.15 H new ATOM 342 N PRO A 21 -0.624 -17.524 62.685 1.00 5.43 N ATOM 343 CA PRO A 21 0.233 -18.727 62.932 1.00 4.55 C ATOM 344 C PRO A 21 1.358 -18.890 61.905 1.00 42.01 C ATOM 345 O PRO A 21 2.458 -19.340 62.228 1.00 40.55 O ATOM 346 CB PRO A 21 -0.762 -19.900 62.883 1.00 51.03 C ATOM 347 CG PRO A 21 -1.879 -19.427 62.008 1.00 52.01 C ATOM 348 CD PRO A 21 -1.994 -17.912 62.233 1.00 10.12 C ATOM 0 HA PRO A 21 0.763 -18.655 63.882 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.295 -20.797 62.476 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.122 -20.153 63.880 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.673 -19.650 60.961 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.812 -19.930 62.263 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.278 -17.391 61.319 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.747 -17.673 62.984 1.00 10.12 H new ATOM 356 N ASN A 22 1.051 -18.532 60.663 1.00 21.44 N ATOM 357 CA ASN A 22 2.003 -18.646 59.560 1.00 1.13 C ATOM 358 C ASN A 22 3.286 -17.839 59.788 1.00 54.44 C ATOM 359 O ASN A 22 4.362 -18.224 59.331 1.00 64.32 O ATOM 360 CB ASN A 22 1.345 -18.178 58.260 1.00 64.41 C ATOM 361 CG ASN A 22 0.178 -19.091 57.876 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.051 -20.195 58.408 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.667 -18.705 56.944 1.00 41.12 N ATOM 0 H ASN A 22 0.142 -18.157 60.392 1.00 21.44 H new ATOM 0 HA ASN A 22 2.285 -19.697 59.498 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.988 -17.155 58.377 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.083 -18.168 57.458 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.429 -19.320 56.660 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.560 -17.790 56.505 1.00 41.12 H new ATOM 370 N LEU A 23 3.144 -16.683 60.438 1.00 72.44 N ATOM 371 CA LEU A 23 4.272 -15.768 60.664 1.00 24.15 C ATOM 372 C LEU A 23 4.949 -15.937 62.015 1.00 4.35 C ATOM 373 O LEU A 23 4.314 -16.236 63.025 1.00 20.33 O ATOM 374 CB LEU A 23 3.841 -14.307 60.515 1.00 62.31 C ATOM 375 CG LEU A 23 3.359 -14.012 59.079 1.00 5.24 C ATOM 376 CD1 LEU A 23 1.928 -14.549 58.831 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.401 -12.491 58.834 1.00 50.21 C ATOM 0 H LEU A 23 2.257 -16.354 60.820 1.00 72.44 H new ATOM 0 HA LEU A 23 4.999 -16.034 59.897 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.041 -14.087 61.222 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.676 -13.652 60.763 1.00 62.31 H new ATOM 0 HG LEU A 23 4.024 -14.523 58.383 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.626 -14.321 57.809 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.913 -15.628 58.982 1.00 2.41 H new ATOM 0 HD13 LEU A 23 1.236 -14.076 59.528 1.00 2.41 H new ATOM 0 HD21 LEU A 23 3.061 -12.276 57.821 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.749 -11.989 59.549 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.422 -12.130 58.959 1.00 50.21 H new ATOM 389 N ASN A 24 6.262 -15.718 61.998 1.00 53.33 N ATOM 390 CA ASN A 24 7.082 -15.815 63.196 1.00 34.12 C ATOM 391 C ASN A 24 6.895 -14.566 64.052 1.00 21.20 C ATOM 392 O ASN A 24 6.270 -13.595 63.625 1.00 4.03 O ATOM 393 CB ASN A 24 8.555 -15.922 62.791 1.00 54.45 C ATOM 394 CG ASN A 24 9.039 -14.606 62.169 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.711 -13.519 62.645 1.00 52.10 O ATOM 396 ND2 ASN A 24 9.755 -14.630 61.094 1.00 10.10 N ATOM 0 H ASN A 24 6.782 -15.470 61.156 1.00 53.33 H new ATOM 0 HA ASN A 24 6.784 -16.696 63.765 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.162 -16.163 63.664 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.684 -16.737 62.079 1.00 54.45 H new ATOM 0 HD21 ASN A 24 10.041 -13.756 60.652 1.00 10.10 H new ATOM 0 HD22 ASN A 24 10.035 -15.523 60.687 1.00 10.10 H new ATOM 403 N GLU A 25 7.449 -14.595 65.250 1.00 2.50 N ATOM 404 CA GLU A 25 7.354 -13.458 66.156 1.00 70.01 C ATOM 405 C GLU A 25 7.983 -12.186 65.562 1.00 23.41 C ATOM 406 O GLU A 25 7.522 -11.082 65.840 1.00 54.44 O ATOM 407 CB GLU A 25 8.043 -13.805 67.482 1.00 41.34 C ATOM 408 CG GLU A 25 7.827 -12.680 68.502 1.00 14.41 C ATOM 409 CD GLU A 25 8.595 -12.987 69.783 1.00 31.22 C ATOM 410 OE1 GLU A 25 9.260 -14.010 69.820 1.00 60.43 O ATOM 411 OE2 GLU A 25 8.507 -12.196 70.707 1.00 53.54 O ATOM 0 H GLU A 25 7.969 -15.390 65.621 1.00 2.50 H new ATOM 0 HA GLU A 25 6.296 -13.252 66.321 1.00 70.01 H new ATOM 0 HB2 GLU A 25 7.645 -14.741 67.873 1.00 41.34 H new ATOM 0 HB3 GLU A 25 9.110 -13.956 67.317 1.00 41.34 H new ATOM 0 HG2 GLU A 25 8.162 -11.730 68.085 1.00 14.41 H new ATOM 0 HG3 GLU A 25 6.764 -12.575 68.721 1.00 14.41 H new ATOM 418 N GLU A 26 9.064 -12.321 64.791 1.00 15.03 N ATOM 419 CA GLU A 26 9.728 -11.130 64.248 1.00 73.00 C ATOM 420 C GLU A 26 8.792 -10.291 63.372 1.00 60.10 C ATOM 421 O GLU A 26 8.822 -9.053 63.414 1.00 20.24 O ATOM 422 CB GLU A 26 10.950 -11.560 63.427 1.00 33.15 C ATOM 423 CG GLU A 26 11.745 -10.329 62.973 1.00 23.24 C ATOM 424 CD GLU A 26 12.902 -10.762 62.077 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.022 -11.951 61.831 1.00 33.33 O ATOM 426 OE2 GLU A 26 13.650 -9.898 61.650 1.00 64.52 O ATOM 0 H GLU A 26 9.489 -13.212 64.533 1.00 15.03 H new ATOM 0 HA GLU A 26 10.032 -10.508 65.090 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.587 -12.213 64.024 1.00 33.15 H new ATOM 0 HB3 GLU A 26 10.629 -12.135 62.558 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.093 -9.642 62.434 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.127 -9.791 63.841 1.00 23.24 H new ATOM 433 N GLN A 27 7.944 -10.953 62.600 1.00 53.11 N ATOM 434 CA GLN A 27 7.008 -10.227 61.754 1.00 10.33 C ATOM 435 C GLN A 27 6.079 -9.366 62.587 1.00 42.41 C ATOM 436 O GLN A 27 5.699 -8.267 62.181 1.00 34.43 O ATOM 437 CB GLN A 27 6.172 -11.211 60.950 1.00 64.43 C ATOM 438 CG GLN A 27 7.061 -12.020 60.001 1.00 31.30 C ATOM 439 CD GLN A 27 7.628 -11.105 58.919 1.00 54.30 C ATOM 440 OE1 GLN A 27 8.609 -10.399 59.147 1.00 43.24 O ATOM 441 NE2 GLN A 27 7.036 -11.050 57.754 1.00 5.41 N ATOM 0 H GLN A 27 7.883 -11.969 62.541 1.00 53.11 H new ATOM 0 HA GLN A 27 7.584 -9.586 61.086 1.00 10.33 H new ATOM 0 HB2 GLN A 27 5.643 -11.884 61.625 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.415 -10.673 60.379 1.00 64.43 H new ATOM 0 HG2 GLN A 27 7.873 -12.487 60.558 1.00 31.30 H new ATOM 0 HG3 GLN A 27 6.484 -12.824 59.545 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.223 -11.636 57.567 1.00 5.41 H new ATOM 0 HE22 GLN A 27 7.388 -10.421 57.032 1.00 5.41 H new ATOM 450 N ARG A 28 5.695 -9.884 63.746 1.00 62.14 N ATOM 451 CA ARG A 28 4.786 -9.158 64.611 1.00 4.15 C ATOM 452 C ARG A 28 5.386 -7.818 64.995 1.00 35.40 C ATOM 453 O ARG A 28 4.682 -6.814 65.077 1.00 32.24 O ATOM 454 CB ARG A 28 4.536 -9.979 65.873 1.00 51.12 C ATOM 455 CG ARG A 28 3.854 -11.292 65.494 1.00 62.14 C ATOM 456 CD ARG A 28 3.525 -12.073 66.762 1.00 71.02 C ATOM 457 NE ARG A 28 3.048 -13.409 66.426 1.00 31.13 N ATOM 458 CZ ARG A 28 3.065 -14.391 67.322 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.526 -14.170 68.523 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.625 -15.576 67.000 1.00 12.35 N ATOM 0 H ARG A 28 5.996 -10.791 64.102 1.00 62.14 H new ATOM 0 HA ARG A 28 3.848 -8.988 64.083 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.478 -10.179 66.383 1.00 51.12 H new ATOM 0 HB3 ARG A 28 3.911 -9.418 66.568 1.00 51.12 H new ATOM 0 HG2 ARG A 28 2.943 -11.092 64.929 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.506 -11.881 64.849 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.411 -12.144 67.393 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.766 -11.543 67.337 1.00 71.02 H new ATOM 0 HE ARG A 28 2.695 -13.594 65.487 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.873 -13.244 68.774 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.539 -14.923 69.211 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.268 -15.749 66.060 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.638 -16.329 67.688 1.00 12.35 H new ATOM 474 N ASN A 29 6.698 -7.809 65.216 1.00 24.15 N ATOM 475 CA ASN A 29 7.379 -6.577 65.580 1.00 60.44 C ATOM 476 C ASN A 29 7.181 -5.489 64.547 1.00 75.34 C ATOM 477 O ASN A 29 7.026 -4.319 64.898 1.00 70.51 O ATOM 478 CB ASN A 29 8.874 -6.824 65.771 1.00 73.24 C ATOM 479 CG ASN A 29 9.540 -5.555 66.295 1.00 64.23 C ATOM 480 OD1 ASN A 29 9.285 -5.144 67.504 1.00 23.13 O flip ATOM 481 ND2 ASN A 29 10.273 -4.892 65.561 1.00 22.23 N flip ATOM 0 H ASN A 29 7.300 -8.629 65.150 1.00 24.15 H new ATOM 0 HA ASN A 29 6.938 -6.240 66.518 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.031 -7.645 66.471 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.328 -7.121 64.825 1.00 73.24 H new ATOM 0 HD21 ASN A 29 10.473 -5.214 64.614 1.00 22.23 H new ATOM 0 HD22 ASN A 29 10.681 -4.021 65.900 1.00 22.23 H new ATOM 488 N GLY A 30 7.209 -5.854 63.270 1.00 62.31 N ATOM 489 CA GLY A 30 7.052 -4.830 62.250 1.00 31.33 C ATOM 490 C GLY A 30 5.738 -4.070 62.415 1.00 73.22 C ATOM 491 O GLY A 30 5.710 -2.845 62.302 1.00 3.32 O ATOM 0 H GLY A 30 7.333 -6.807 62.928 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.887 -4.131 62.304 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.085 -5.291 61.263 1.00 31.33 H new ATOM 495 N PHE A 31 4.655 -4.790 62.711 1.00 73.50 N ATOM 496 CA PHE A 31 3.368 -4.133 62.916 1.00 73.42 C ATOM 497 C PHE A 31 3.345 -3.218 64.141 1.00 41.15 C ATOM 498 O PHE A 31 2.745 -2.145 64.101 1.00 74.33 O ATOM 499 CB PHE A 31 2.216 -5.149 62.980 1.00 34.44 C ATOM 500 CG PHE A 31 2.031 -5.774 61.613 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.351 -5.052 60.624 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.568 -7.034 61.312 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.195 -5.587 59.343 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.417 -7.567 60.024 1.00 64.45 C ATOM 505 CZ PHE A 31 1.728 -6.842 59.041 1.00 32.21 C ATOM 0 H PHE A 31 4.643 -5.805 62.812 1.00 73.50 H new ATOM 0 HA PHE A 31 3.222 -3.496 62.044 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.435 -5.919 63.719 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.297 -4.656 63.296 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.946 -4.077 60.853 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.097 -7.592 62.070 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.662 -5.030 58.586 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.831 -8.536 59.789 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.610 -7.254 58.050 1.00 32.21 H new ATOM 515 N ILE A 32 3.970 -3.648 65.238 1.00 5.31 N ATOM 516 CA ILE A 32 3.956 -2.837 66.452 1.00 13.12 C ATOM 517 C ILE A 32 4.596 -1.473 66.229 1.00 53.33 C ATOM 518 O ILE A 32 4.098 -0.462 66.719 1.00 22.52 O ATOM 519 CB ILE A 32 4.706 -3.553 67.586 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.126 -4.956 67.851 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.594 -2.722 68.865 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.595 -4.920 67.932 1.00 12.55 C ATOM 0 H ILE A 32 4.479 -4.529 65.310 1.00 5.31 H new ATOM 0 HA ILE A 32 2.911 -2.694 66.725 1.00 13.12 H new ATOM 0 HB ILE A 32 5.748 -3.663 67.286 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.434 -5.635 67.056 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.532 -5.350 68.783 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.124 -3.225 69.673 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.034 -1.738 68.700 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.544 -2.609 69.135 1.00 2.52 H new ATOM 0 HD11 ILE A 32 2.217 -5.925 68.120 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.289 -4.260 68.743 1.00 12.55 H new ATOM 0 HD13 ILE A 32 2.189 -4.550 66.990 1.00 12.55 H new ATOM 534 N GLN A 33 5.712 -1.441 65.516 1.00 33.25 N ATOM 535 CA GLN A 33 6.390 -0.175 65.287 1.00 44.43 C ATOM 536 C GLN A 33 5.483 0.793 64.528 1.00 41.02 C ATOM 537 O GLN A 33 5.446 1.996 64.796 1.00 62.52 O ATOM 538 CB GLN A 33 7.662 -0.450 64.487 1.00 11.33 C ATOM 539 CG GLN A 33 8.591 -1.320 65.339 1.00 23.13 C ATOM 540 CD GLN A 33 9.857 -1.669 64.569 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.830 -2.283 65.187 1.00 3.21 O flip ATOM 542 NE2 GLN A 33 9.943 -1.423 63.366 1.00 22.34 N flip ATOM 0 H GLN A 33 6.158 -2.256 65.095 1.00 33.25 H new ATOM 0 HA GLN A 33 6.641 0.287 66.242 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.420 -0.956 63.552 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.155 0.486 64.224 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.851 -0.792 66.257 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.074 -2.234 65.632 1.00 23.13 H new ATOM 0 HE21 GLN A 33 9.180 -0.943 62.888 1.00 22.34 H new ATOM 0 HE22 GLN A 33 10.777 -1.699 62.847 1.00 22.34 H new ATOM 551 N SER A 34 4.726 0.261 63.584 1.00 11.43 N ATOM 552 CA SER A 34 3.812 1.094 62.833 1.00 62.44 C ATOM 553 C SER A 34 2.706 1.647 63.727 1.00 44.14 C ATOM 554 O SER A 34 2.154 2.715 63.459 1.00 31.42 O ATOM 555 CB SER A 34 3.193 0.286 61.693 1.00 73.44 C ATOM 556 OG SER A 34 2.340 -0.712 62.236 1.00 55.11 O ATOM 0 H SER A 34 4.727 -0.726 63.325 1.00 11.43 H new ATOM 0 HA SER A 34 4.376 1.934 62.427 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.629 0.943 61.031 1.00 73.44 H new ATOM 0 HB3 SER A 34 3.976 -0.176 61.092 1.00 73.44 H new ATOM 0 HG SER A 34 2.855 -1.293 62.833 1.00 55.11 H new ATOM 562 N LEU A 35 2.345 0.883 64.762 1.00 61.32 N ATOM 563 CA LEU A 35 1.252 1.295 65.638 1.00 34.02 C ATOM 564 C LEU A 35 1.506 2.629 66.339 1.00 42.43 C ATOM 565 O LEU A 35 0.597 3.455 66.433 1.00 22.40 O ATOM 566 CB LEU A 35 1.036 0.192 66.693 1.00 22.42 C ATOM 567 CG LEU A 35 -0.173 0.495 67.599 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.480 0.294 66.828 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.147 -0.461 68.795 1.00 41.21 C ATOM 0 H LEU A 35 2.784 -0.004 65.008 1.00 61.32 H new ATOM 0 HA LEU A 35 0.367 1.438 65.018 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.885 -0.765 66.193 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.933 0.093 67.305 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.116 1.530 67.937 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.325 0.512 67.481 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.503 0.965 65.969 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.544 -0.738 66.484 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -0.999 -0.256 69.444 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.201 -1.490 68.440 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.778 -0.319 69.354 1.00 41.21 H new ATOM 581 N LYS A 36 2.726 2.861 66.827 1.00 14.21 N ATOM 582 CA LYS A 36 3.001 4.131 67.492 1.00 33.34 C ATOM 583 C LYS A 36 2.988 5.299 66.519 1.00 11.12 C ATOM 584 O LYS A 36 2.591 6.405 66.879 1.00 20.33 O ATOM 585 CB LYS A 36 4.318 4.106 68.281 1.00 73.11 C ATOM 586 CG LYS A 36 5.503 3.950 67.338 1.00 31.42 C ATOM 587 CD LYS A 36 6.786 3.738 68.151 1.00 4.15 C ATOM 588 CE LYS A 36 7.106 4.995 68.968 1.00 25.42 C ATOM 589 NZ LYS A 36 8.551 4.993 69.333 1.00 71.12 N ATOM 0 H LYS A 36 3.511 2.212 66.777 1.00 14.21 H new ATOM 0 HA LYS A 36 2.190 4.276 68.206 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.422 5.026 68.855 1.00 73.11 H new ATOM 0 HB3 LYS A 36 4.304 3.284 68.996 1.00 73.11 H new ATOM 0 HG2 LYS A 36 5.340 3.104 66.670 1.00 31.42 H new ATOM 0 HG3 LYS A 36 5.600 4.836 66.711 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.667 2.883 68.816 1.00 4.15 H new ATOM 0 HD3 LYS A 36 7.616 3.508 67.482 1.00 4.15 H new ATOM 0 HE2 LYS A 36 6.867 5.888 68.391 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.492 5.023 69.868 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 8.770 5.845 69.887 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 8.765 4.147 69.899 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 9.128 4.985 68.468 1.00 71.12 H new ATOM 603 N ASP A 37 3.480 5.076 65.297 1.00 24.34 N ATOM 604 CA ASP A 37 3.547 6.177 64.334 1.00 34.10 C ATOM 605 C ASP A 37 2.180 6.811 64.035 1.00 0.00 C ATOM 606 O ASP A 37 2.073 8.034 63.941 1.00 4.30 O ATOM 607 CB ASP A 37 4.153 5.666 63.026 1.00 73.02 C ATOM 608 CG ASP A 37 4.415 6.832 62.079 1.00 31.53 C ATOM 609 OD1 ASP A 37 5.454 7.457 62.214 1.00 72.31 O ATOM 610 OD2 ASP A 37 3.572 7.085 61.235 1.00 40.14 O ATOM 0 H ASP A 37 3.826 4.178 64.960 1.00 24.34 H new ATOM 0 HA ASP A 37 4.167 6.951 64.785 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.084 5.137 63.230 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.476 4.952 62.557 1.00 73.02 H new ATOM 615 N ASP A 38 1.135 5.987 63.893 1.00 14.53 N ATOM 616 CA ASP A 38 -0.221 6.499 63.613 1.00 52.01 C ATOM 617 C ASP A 38 -1.283 5.781 64.458 1.00 55.12 C ATOM 618 O ASP A 38 -1.994 4.929 63.926 1.00 54.45 O ATOM 619 CB ASP A 38 -0.534 6.313 62.122 1.00 64.33 C ATOM 620 CG ASP A 38 -1.671 7.241 61.700 1.00 75.33 C ATOM 621 OD1 ASP A 38 -2.640 7.329 62.435 1.00 43.15 O ATOM 622 OD2 ASP A 38 -1.554 7.849 60.649 1.00 43.12 O ATOM 0 H ASP A 38 1.196 4.971 63.966 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.247 7.557 63.875 1.00 52.01 H new ATOM 0 HB2 ASP A 38 0.355 6.523 61.528 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -0.810 5.277 61.928 1.00 64.33 H new ATOM 627 N PRO A 39 -1.422 6.040 65.735 1.00 2.35 N ATOM 628 CA PRO A 39 -2.439 5.301 66.540 1.00 63.52 C ATOM 629 C PRO A 39 -3.875 5.475 66.016 1.00 2.21 C ATOM 630 O PRO A 39 -4.683 4.551 66.115 1.00 61.23 O ATOM 631 CB PRO A 39 -2.272 5.875 67.966 1.00 53.14 C ATOM 632 CG PRO A 39 -1.562 7.183 67.784 1.00 51.34 C ATOM 633 CD PRO A 39 -0.681 7.023 66.544 1.00 64.23 C ATOM 0 HA PRO A 39 -2.280 4.224 66.493 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -3.239 6.016 68.449 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.696 5.199 68.597 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -2.274 7.997 67.653 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.960 7.424 68.660 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.554 7.967 66.015 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.316 6.665 66.801 1.00 64.23 H new ATOM 641 N SER A 40 -4.192 6.643 65.452 1.00 4.33 N ATOM 642 CA SER A 40 -5.541 6.864 64.923 1.00 13.21 C ATOM 643 C SER A 40 -5.868 5.864 63.816 1.00 51.10 C ATOM 644 O SER A 40 -6.991 5.370 63.708 1.00 32.13 O ATOM 645 CB SER A 40 -5.656 8.286 64.373 1.00 51.14 C ATOM 646 OG SER A 40 -7.009 8.546 64.023 1.00 23.14 O ATOM 0 H SER A 40 -3.553 7.431 65.351 1.00 4.33 H new ATOM 0 HA SER A 40 -6.251 6.724 65.738 1.00 13.21 H new ATOM 0 HB2 SER A 40 -5.316 9.005 65.118 1.00 51.14 H new ATOM 0 HB3 SER A 40 -5.013 8.404 63.500 1.00 51.14 H new ATOM 0 HG SER A 40 -7.087 9.457 63.671 1.00 23.14 H new ATOM 652 N GLN A 41 -4.857 5.575 63.003 1.00 64.11 N ATOM 653 CA GLN A 41 -4.970 4.637 61.885 1.00 21.21 C ATOM 654 C GLN A 41 -4.657 3.210 62.277 1.00 63.34 C ATOM 655 O GLN A 41 -4.463 2.363 61.409 1.00 64.12 O ATOM 656 CB GLN A 41 -4.099 5.065 60.709 1.00 4.21 C ATOM 657 CG GLN A 41 -4.611 6.405 60.190 1.00 53.11 C ATOM 658 CD GLN A 41 -3.757 6.882 59.028 1.00 73.40 C ATOM 659 OE1 GLN A 41 -2.588 6.513 58.916 1.00 23.22 O ATOM 660 NE2 GLN A 41 -4.308 7.623 58.112 1.00 31.31 N ATOM 0 H GLN A 41 -3.929 5.986 63.100 1.00 64.11 H new ATOM 0 HA GLN A 41 -6.015 4.664 61.577 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -3.058 5.152 61.021 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -4.134 4.315 59.919 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.649 6.307 59.871 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -4.592 7.144 60.991 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -5.277 7.924 58.214 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -3.771 7.903 57.292 1.00 31.31 H new ATOM 669 N SER A 42 -4.562 2.935 63.564 1.00 22.41 N ATOM 670 CA SER A 42 -4.211 1.591 63.975 1.00 32.10 C ATOM 671 C SER A 42 -5.209 0.602 63.412 1.00 23.14 C ATOM 672 O SER A 42 -4.846 -0.534 63.102 1.00 21.14 O ATOM 673 CB SER A 42 -4.237 1.504 65.499 1.00 2.01 C ATOM 674 OG SER A 42 -5.578 1.647 65.951 1.00 23.11 O ATOM 0 H SER A 42 -4.717 3.601 64.321 1.00 22.41 H new ATOM 0 HA SER A 42 -3.214 1.355 63.603 1.00 32.10 H new ATOM 0 HB2 SER A 42 -3.829 0.548 65.828 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.610 2.284 65.931 1.00 2.01 H new ATOM 0 HG SER A 42 -5.765 2.593 66.125 1.00 23.11 H new ATOM 680 N ALA A 43 -6.449 1.024 63.233 1.00 65.21 N ATOM 681 CA ALA A 43 -7.420 0.122 62.650 1.00 63.33 C ATOM 682 C ALA A 43 -7.026 -0.217 61.213 1.00 54.34 C ATOM 683 O ALA A 43 -7.109 -1.372 60.786 1.00 22.33 O ATOM 684 CB ALA A 43 -8.792 0.793 62.642 1.00 1.04 C ATOM 0 H ALA A 43 -6.797 1.952 63.474 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.453 -0.793 63.241 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.525 0.116 62.204 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.085 1.033 63.664 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.746 1.709 62.053 1.00 1.04 H new ATOM 690 N ASN A 44 -6.584 0.804 60.469 1.00 0.42 N ATOM 691 CA ASN A 44 -6.173 0.596 59.084 1.00 64.12 C ATOM 692 C ASN A 44 -5.012 -0.387 58.982 1.00 64.33 C ATOM 693 O ASN A 44 -4.956 -1.211 58.068 1.00 73.11 O ATOM 694 CB ASN A 44 -5.728 1.929 58.479 1.00 33.42 C ATOM 695 CG ASN A 44 -6.869 2.945 58.488 1.00 41.31 C ATOM 696 OD1 ASN A 44 -6.609 4.188 58.806 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -8.019 2.597 58.224 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.504 1.766 60.800 1.00 0.42 H new ATOM 0 HA ASN A 44 -7.027 0.187 58.545 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.882 2.323 59.042 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.385 1.771 57.456 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -8.214 1.627 57.977 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.777 3.279 58.252 1.00 54.12 H new ATOM 704 N LEU A 45 -4.079 -0.282 59.929 1.00 41.32 N ATOM 705 CA LEU A 45 -2.913 -1.158 59.941 1.00 63.54 C ATOM 706 C LEU A 45 -3.320 -2.606 60.130 1.00 61.15 C ATOM 707 O LEU A 45 -2.711 -3.520 59.576 1.00 54.24 O ATOM 708 CB LEU A 45 -1.970 -0.751 61.081 1.00 51.25 C ATOM 709 CG LEU A 45 -1.533 0.717 60.934 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.522 1.049 62.035 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.885 0.952 59.557 1.00 11.44 C ATOM 0 H LEU A 45 -4.109 0.396 60.691 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.407 -1.058 58.981 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.470 -0.892 62.039 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.093 -1.398 61.081 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.409 1.360 61.022 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.207 2.088 61.938 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -0.984 0.899 63.011 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.346 0.396 61.941 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.582 1.996 59.471 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.010 0.310 59.452 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.603 0.717 58.772 1.00 11.44 H new ATOM 723 N LEU A 46 -4.341 -2.798 60.952 1.00 71.41 N ATOM 724 CA LEU A 46 -4.817 -4.131 61.257 1.00 61.10 C ATOM 725 C LEU A 46 -5.274 -4.874 60.008 1.00 31.50 C ATOM 726 O LEU A 46 -5.032 -6.073 59.871 1.00 54.02 O ATOM 727 CB LEU A 46 -5.947 -4.017 62.284 1.00 60.53 C ATOM 728 CG LEU A 46 -6.413 -5.412 62.721 1.00 44.45 C ATOM 729 CD1 LEU A 46 -5.290 -6.129 63.512 1.00 64.30 C ATOM 730 CD2 LEU A 46 -7.661 -5.246 63.612 1.00 0.20 C ATOM 0 H LEU A 46 -4.852 -2.047 61.417 1.00 71.41 H new ATOM 0 HA LEU A 46 -3.998 -4.717 61.673 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -5.604 -3.453 63.151 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -6.783 -3.465 61.855 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.652 -6.016 61.846 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -5.634 -7.118 63.816 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -4.407 -6.230 62.880 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -5.038 -5.544 64.397 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.010 -6.227 63.935 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -7.407 -4.645 64.485 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -8.449 -4.748 63.046 1.00 0.20 H new ATOM 742 N ALA A 47 -5.928 -4.166 59.096 1.00 34.35 N ATOM 743 CA ALA A 47 -6.396 -4.804 57.872 1.00 53.05 C ATOM 744 C ALA A 47 -5.231 -5.298 57.014 1.00 12.35 C ATOM 745 O ALA A 47 -5.322 -6.341 56.367 1.00 23.24 O ATOM 746 CB ALA A 47 -7.238 -3.817 57.062 1.00 33.42 C ATOM 0 H ALA A 47 -6.143 -3.172 59.176 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.000 -5.666 58.157 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.585 -4.299 56.148 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.097 -3.500 57.654 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.633 -2.947 56.806 1.00 33.42 H new ATOM 752 N GLU A 48 -4.144 -4.530 57.000 1.00 4.11 N ATOM 753 CA GLU A 48 -2.974 -4.881 56.205 1.00 71.31 C ATOM 754 C GLU A 48 -2.316 -6.177 56.662 1.00 53.14 C ATOM 755 O GLU A 48 -1.753 -6.910 55.848 1.00 1.34 O ATOM 756 CB GLU A 48 -1.951 -3.746 56.272 1.00 1.10 C ATOM 757 CG GLU A 48 -2.533 -2.493 55.616 1.00 43.35 C ATOM 758 CD GLU A 48 -1.498 -1.375 55.616 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.471 -1.546 56.252 1.00 1.25 O ATOM 760 OE2 GLU A 48 -1.747 -0.363 54.981 1.00 22.11 O ATOM 0 H GLU A 48 -4.051 -3.663 57.529 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.317 -5.033 55.182 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.691 -3.538 57.310 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.032 -4.041 55.766 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.839 -2.716 54.594 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.426 -2.173 56.153 1.00 43.35 H new ATOM 767 N ALA A 49 -2.339 -6.434 57.964 1.00 33.23 N ATOM 768 CA ALA A 49 -1.680 -7.625 58.484 1.00 2.00 C ATOM 769 C ALA A 49 -2.289 -8.918 57.959 1.00 71.01 C ATOM 770 O ALA A 49 -1.566 -9.876 57.684 1.00 35.52 O ATOM 771 CB ALA A 49 -1.746 -7.622 60.013 1.00 23.43 C ATOM 0 H ALA A 49 -2.795 -5.850 58.665 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.646 -7.591 58.141 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.253 -8.514 60.400 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.244 -6.734 60.397 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.788 -7.617 60.332 1.00 23.43 H new ATOM 777 N LYS A 50 -3.606 -8.961 57.820 1.00 4.25 N ATOM 778 CA LYS A 50 -4.238 -10.175 57.328 1.00 23.31 C ATOM 779 C LYS A 50 -3.733 -10.533 55.932 1.00 72.12 C ATOM 780 O LYS A 50 -3.504 -11.704 55.626 1.00 75.31 O ATOM 781 CB LYS A 50 -5.765 -9.984 57.301 1.00 25.20 C ATOM 782 CG LYS A 50 -6.501 -11.277 56.890 1.00 15.54 C ATOM 783 CD LYS A 50 -6.518 -12.292 58.043 1.00 73.13 C ATOM 784 CE LYS A 50 -7.346 -13.512 57.631 1.00 33.33 C ATOM 785 NZ LYS A 50 -6.576 -14.325 56.648 1.00 30.21 N ATOM 0 H LYS A 50 -4.242 -8.193 58.034 1.00 4.25 H new ATOM 0 HA LYS A 50 -3.981 -10.994 57.999 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.109 -9.669 58.286 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.018 -9.185 56.604 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -7.523 -11.040 56.595 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.012 -11.717 56.021 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -5.501 -12.595 58.291 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -6.942 -11.836 58.938 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -7.588 -14.114 58.507 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.292 -13.192 57.193 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -7.067 -15.227 56.483 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -6.499 -13.804 55.751 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -5.624 -14.513 57.023 1.00 30.21 H new ATOM 799 N LYS A 51 -3.581 -9.519 55.081 1.00 23.43 N ATOM 800 CA LYS A 51 -3.127 -9.753 53.712 1.00 54.50 C ATOM 801 C LYS A 51 -1.741 -10.389 53.647 1.00 75.32 C ATOM 802 O LYS A 51 -1.486 -11.251 52.804 1.00 61.01 O ATOM 803 CB LYS A 51 -3.108 -8.428 52.949 1.00 24.15 C ATOM 804 CG LYS A 51 -4.534 -7.887 52.829 1.00 5.50 C ATOM 805 CD LYS A 51 -4.530 -6.623 51.967 1.00 53.11 C ATOM 806 CE LYS A 51 -5.934 -6.014 51.947 1.00 31.35 C ATOM 807 NZ LYS A 51 -6.389 -5.767 53.345 1.00 54.42 N ATOM 0 H LYS A 51 -3.763 -8.542 55.311 1.00 23.43 H new ATOM 0 HA LYS A 51 -3.828 -10.454 53.258 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -2.477 -7.707 53.468 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.678 -8.573 51.958 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -5.184 -8.641 52.385 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -4.934 -7.664 53.818 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.815 -5.902 52.363 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -4.212 -6.863 50.952 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -5.929 -5.080 51.385 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -6.627 -6.687 51.441 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -6.994 -4.921 53.369 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -6.929 -6.588 53.685 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -5.562 -5.619 53.958 1.00 54.42 H new ATOM 821 N LEU A 52 -0.843 -9.957 54.528 1.00 14.24 N ATOM 822 CA LEU A 52 0.512 -10.499 54.533 1.00 55.12 C ATOM 823 C LEU A 52 0.498 -11.995 54.805 1.00 73.34 C ATOM 824 O LEU A 52 1.303 -12.749 54.255 1.00 73.02 O ATOM 825 CB LEU A 52 1.369 -9.772 55.585 1.00 71.21 C ATOM 826 CG LEU A 52 2.835 -10.247 55.524 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.517 -9.727 54.246 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.582 -9.701 56.750 1.00 45.20 C ATOM 0 H LEU A 52 -1.024 -9.246 55.236 1.00 14.24 H new ATOM 0 HA LEU A 52 0.949 -10.338 53.548 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.324 -8.696 55.416 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.964 -9.956 56.580 1.00 71.21 H new ATOM 0 HG LEU A 52 2.858 -11.337 55.516 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.551 -10.072 54.219 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.986 -10.103 53.371 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.498 -8.637 54.241 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.621 -10.030 56.719 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.546 -8.612 56.743 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.110 -10.074 57.659 1.00 45.20 H new ATOM 840 N ASN A 53 -0.396 -12.411 55.693 1.00 30.55 N ATOM 841 CA ASN A 53 -0.476 -13.811 56.075 1.00 12.22 C ATOM 842 C ASN A 53 -0.700 -14.753 54.902 1.00 20.35 C ATOM 843 O ASN A 53 -0.118 -15.839 54.859 1.00 22.15 O ATOM 844 CB ASN A 53 -1.608 -13.987 57.089 1.00 4.55 C ATOM 845 CG ASN A 53 -1.543 -15.375 57.705 1.00 21.40 C ATOM 846 OD1 ASN A 53 -0.766 -16.212 57.258 1.00 11.02 O ATOM 847 ND2 ASN A 53 -2.314 -15.669 58.716 1.00 12.51 N ATOM 0 H ASN A 53 -1.070 -11.803 56.158 1.00 30.55 H new ATOM 0 HA ASN A 53 0.489 -14.077 56.506 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.529 -13.230 57.869 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.571 -13.842 56.600 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -2.271 -16.597 59.137 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.959 -14.971 59.085 1.00 12.51 H new ATOM 854 N ASP A 54 -1.544 -14.363 53.962 1.00 50.01 N ATOM 855 CA ASP A 54 -1.806 -15.228 52.824 1.00 62.34 C ATOM 856 C ASP A 54 -0.545 -15.531 52.015 1.00 11.11 C ATOM 857 O ASP A 54 -0.369 -16.644 51.522 1.00 73.25 O ATOM 858 CB ASP A 54 -2.846 -14.578 51.913 1.00 11.40 C ATOM 859 CG ASP A 54 -3.291 -15.568 50.841 1.00 5.23 C ATOM 860 OD1 ASP A 54 -2.868 -16.711 50.906 1.00 12.01 O ATOM 861 OD2 ASP A 54 -4.048 -15.169 49.971 1.00 44.54 O ATOM 0 H ASP A 54 -2.048 -13.476 53.961 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.179 -16.173 53.218 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -3.705 -14.255 52.501 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.426 -13.687 51.446 1.00 11.40 H new