USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 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= 0.586 F(o=-1.7,f=-0.32) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -0.907! F(o=-1.8,f=-0.32!) USER MOD Single : A 11 GLN : amide:sc=-0.00567 K(o=-0.0057,f=-1.3!) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.248 F(o=-1.8!,f=-0.25) USER MOD Single : A 19 HIS : no HD1:sc= -0.0151 X(o=-0.015,f=-0.35) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.31! C(o=-6.5!,f=-1.3!) USER MOD Single : A 27 GLN : amide:sc= -0.75 K(o=-0.75,f=-2.4) USER MOD Single : A 34 SER OG : rot 80:sc= 0.0525 USER MOD Single : A 36 LYS NZ :NH3+ -168:sc=-0.00169 (180deg=-0.269) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00804 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.405 F(o=-2.3,f=-0.41) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= -0.176 (180deg=-0.876) USER MOD Single : A 53 ASN :FLIP amide:sc= -0.275 F(o=-2.9!,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.031 -2.689 71.501 1.00 23.31 N ATOM 168 CA GLN A 11 -6.352 -3.867 72.022 1.00 35.21 C ATOM 169 C GLN A 11 -6.653 -5.083 71.158 1.00 31.32 C ATOM 170 O GLN A 11 -5.791 -5.936 70.946 1.00 14.42 O ATOM 171 CB GLN A 11 -6.786 -4.140 73.463 1.00 43.44 C ATOM 172 CG GLN A 11 -5.909 -5.245 74.056 1.00 25.43 C ATOM 173 CD GLN A 11 -6.308 -5.508 75.504 1.00 5.02 C ATOM 174 OE1 GLN A 11 -7.123 -4.775 76.067 1.00 45.33 O ATOM 175 NE2 GLN A 11 -5.781 -6.515 76.144 1.00 62.12 N ATOM 0 HA GLN A 11 -5.279 -3.676 72.003 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -6.699 -3.232 74.059 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -7.834 -4.439 73.489 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.014 -6.158 73.470 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -4.860 -4.954 74.007 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -5.107 -7.120 75.676 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -6.043 -6.697 77.113 1.00 62.12 H new ATOM 184 N ASN A 12 -7.888 -5.165 70.670 1.00 13.41 N ATOM 185 CA ASN A 12 -8.292 -6.289 69.847 1.00 72.10 C ATOM 186 C ASN A 12 -7.372 -6.431 68.649 1.00 64.04 C ATOM 187 O ASN A 12 -7.037 -7.545 68.243 1.00 71.12 O ATOM 188 CB ASN A 12 -9.731 -6.094 69.368 1.00 65.50 C ATOM 189 CG ASN A 12 -10.245 -7.372 68.713 1.00 14.44 C ATOM 190 OD1 ASN A 12 -9.519 -8.456 68.755 1.00 30.24 O flip ATOM 191 ND2 ASN A 12 -11.337 -7.383 68.145 1.00 22.34 N flip ATOM 0 H ASN A 12 -8.617 -4.470 70.831 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.229 -7.196 70.448 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.369 -5.826 70.210 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.777 -5.269 68.658 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -11.904 -6.535 68.113 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -11.675 -8.240 67.707 1.00 22.34 H new ATOM 198 N ALA A 13 -6.960 -5.303 68.077 1.00 31.21 N ATOM 199 CA ALA A 13 -6.081 -5.355 66.927 1.00 71.52 C ATOM 200 C ALA A 13 -4.752 -5.994 67.303 1.00 24.53 C ATOM 201 O ALA A 13 -4.158 -6.731 66.514 1.00 54.55 O ATOM 202 CB ALA A 13 -5.845 -3.939 66.384 1.00 63.24 C ATOM 0 H ALA A 13 -7.216 -4.365 68.386 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.554 -5.961 66.154 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.183 -3.987 65.519 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.797 -3.499 66.088 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.387 -3.324 67.158 1.00 63.24 H new ATOM 208 N PHE A 14 -4.285 -5.706 68.515 1.00 65.22 N ATOM 209 CA PHE A 14 -3.019 -6.264 68.970 1.00 35.44 C ATOM 210 C PHE A 14 -3.067 -7.794 68.966 1.00 4.41 C ATOM 211 O PHE A 14 -2.137 -8.452 68.502 1.00 71.43 O ATOM 212 CB PHE A 14 -2.714 -5.735 70.375 1.00 55.01 C ATOM 213 CG PHE A 14 -1.339 -6.176 70.817 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.216 -5.435 70.428 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.183 -7.311 71.620 1.00 43.20 C ATOM 216 CE1 PHE A 14 1.062 -5.830 70.838 1.00 14.34 C ATOM 217 CE2 PHE A 14 0.096 -7.705 72.033 1.00 42.42 C ATOM 218 CZ PHE A 14 1.218 -6.965 71.641 1.00 2.31 C ATOM 0 H PHE A 14 -4.755 -5.101 69.188 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.225 -5.957 68.289 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.773 -4.647 70.381 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.463 -6.099 71.078 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.337 -4.557 69.811 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.048 -7.883 71.921 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.927 -5.259 70.535 1.00 14.34 H new ATOM 0 HE2 PHE A 14 0.217 -8.580 72.654 1.00 42.42 H new ATOM 0 HZ PHE A 14 2.204 -7.270 71.959 1.00 2.31 H new ATOM 228 N TRP A 15 -4.170 -8.353 69.476 1.00 12.23 N ATOM 229 CA TRP A 15 -4.340 -9.808 69.513 1.00 25.15 C ATOM 230 C TRP A 15 -4.298 -10.460 68.138 1.00 25.25 C ATOM 231 O TRP A 15 -3.771 -11.563 67.994 1.00 74.33 O ATOM 232 CB TRP A 15 -5.655 -10.180 70.212 1.00 34.13 C ATOM 233 CG TRP A 15 -5.528 -9.933 71.676 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.058 -8.893 72.359 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.826 -10.753 72.647 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.717 -9.024 73.696 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.958 -10.158 73.922 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.091 -11.952 72.539 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.381 -10.729 75.057 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.509 -12.528 73.680 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.654 -11.918 74.935 1.00 14.45 C ATOM 0 H TRP A 15 -4.951 -7.825 69.865 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.490 -10.192 70.077 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.476 -9.591 69.803 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.893 -11.228 70.029 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.648 -8.094 71.934 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -5.992 -8.365 74.424 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.976 -12.428 71.577 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.495 -10.257 76.022 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -2.947 -13.446 73.591 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.204 -12.367 75.808 1.00 14.45 H new ATOM 252 N GLU A 16 -4.868 -9.811 67.133 1.00 74.21 N ATOM 253 CA GLU A 16 -4.875 -10.415 65.813 1.00 41.10 C ATOM 254 C GLU A 16 -3.454 -10.595 65.310 1.00 51.32 C ATOM 255 O GLU A 16 -3.147 -11.583 64.644 1.00 41.00 O ATOM 256 CB GLU A 16 -5.671 -9.548 64.833 1.00 2.25 C ATOM 257 CG GLU A 16 -7.154 -9.503 65.239 1.00 70.52 C ATOM 258 CD GLU A 16 -7.777 -10.898 65.196 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.201 -11.769 64.567 1.00 0.43 O ATOM 260 OE2 GLU A 16 -8.826 -11.072 65.796 1.00 3.24 O ATOM 0 H GLU A 16 -5.317 -8.898 67.202 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.352 -11.393 65.883 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.261 -8.538 64.816 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.576 -9.948 63.824 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.247 -9.090 66.243 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.698 -8.837 64.569 1.00 70.52 H new ATOM 267 N ILE A 17 -2.579 -9.654 65.649 1.00 1.12 N ATOM 268 CA ILE A 17 -1.195 -9.772 65.228 1.00 74.12 C ATOM 269 C ILE A 17 -0.595 -11.055 65.800 1.00 52.43 C ATOM 270 O ILE A 17 0.102 -11.794 65.105 1.00 71.24 O ATOM 271 CB ILE A 17 -0.393 -8.561 65.726 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.027 -7.239 65.249 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.035 -8.650 65.194 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.374 -7.298 63.758 1.00 11.10 C ATOM 0 H ILE A 17 -2.798 -8.824 66.199 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.153 -9.805 64.139 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.395 -8.573 66.816 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.928 -7.035 65.827 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.338 -6.415 65.432 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.608 -7.792 65.545 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.500 -9.568 65.552 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.018 -8.653 64.104 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.819 -6.352 63.450 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.467 -7.477 63.180 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.083 -8.107 63.581 1.00 11.10 H new ATOM 286 N LEU A 18 -0.890 -11.320 67.073 1.00 13.32 N ATOM 287 CA LEU A 18 -0.398 -12.531 67.726 1.00 64.35 C ATOM 288 C LEU A 18 -0.949 -13.783 67.060 1.00 73.55 C ATOM 289 O LEU A 18 -0.287 -14.819 66.999 1.00 1.11 O ATOM 290 CB LEU A 18 -0.839 -12.561 69.194 1.00 23.24 C ATOM 291 CG LEU A 18 -0.342 -11.324 69.957 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.710 -11.472 71.441 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.184 -11.186 69.816 1.00 62.50 C ATOM 0 H LEU A 18 -1.461 -10.719 67.667 1.00 13.32 H new ATOM 0 HA LEU A 18 0.689 -12.516 67.646 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.927 -12.610 69.247 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.456 -13.463 69.672 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.813 -10.433 69.542 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.361 -10.598 71.991 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.792 -11.555 71.541 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -0.238 -12.368 71.845 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.522 -10.305 70.362 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.669 -12.073 70.223 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.444 -11.082 68.763 1.00 62.50 H new ATOM 305 N HIS A 19 -2.201 -13.690 66.630 1.00 44.31 N ATOM 306 CA HIS A 19 -2.893 -14.829 66.046 1.00 21.24 C ATOM 307 C HIS A 19 -2.216 -15.410 64.799 1.00 30.12 C ATOM 308 O HIS A 19 -2.104 -16.621 64.687 1.00 12.43 O ATOM 309 CB HIS A 19 -4.323 -14.415 65.700 1.00 12.43 C ATOM 310 CG HIS A 19 -5.081 -15.608 65.186 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.196 -15.884 63.832 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.772 -16.603 65.831 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.931 -17.004 63.708 1.00 13.41 C ATOM 314 NE2 HIS A 19 -6.307 -17.485 64.896 1.00 31.43 N ATOM 0 H HIS A 19 -2.757 -12.836 66.675 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.871 -15.621 66.795 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.818 -14.008 66.582 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.312 -13.626 64.948 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.884 -16.689 66.902 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.186 -17.459 62.762 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.866 -18.319 65.079 1.00 31.43 H new ATOM 323 N LEU A 20 -1.775 -14.550 63.877 1.00 53.41 N ATOM 324 CA LEU A 20 -1.144 -15.006 62.618 1.00 33.53 C ATOM 325 C LEU A 20 -0.277 -16.260 62.839 1.00 54.01 C ATOM 326 O LEU A 20 0.901 -16.129 63.175 1.00 31.14 O ATOM 327 CB LEU A 20 -0.255 -13.890 62.031 1.00 25.23 C ATOM 328 CG LEU A 20 -0.919 -12.513 62.169 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.040 -11.439 61.652 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.204 -12.473 61.343 1.00 14.15 C ATOM 0 H LEU A 20 -1.839 -13.536 63.970 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.949 -15.251 61.925 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.708 -13.884 62.541 1.00 25.23 H new ATOM 0 HB3 LEU A 20 -0.057 -14.096 60.979 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.156 -12.330 63.217 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.426 -10.458 61.747 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.960 -11.462 62.236 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.270 -11.631 60.604 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.671 -11.494 61.444 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.968 -12.656 60.295 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.890 -13.241 61.700 1.00 14.15 H new ATOM 342 N PRO A 21 -0.804 -17.477 62.706 1.00 5.43 N ATOM 343 CA PRO A 21 0.028 -18.695 62.975 1.00 4.55 C ATOM 344 C PRO A 21 1.189 -18.864 61.987 1.00 42.01 C ATOM 345 O PRO A 21 2.276 -19.309 62.355 1.00 40.55 O ATOM 346 CB PRO A 21 -0.981 -19.854 62.879 1.00 51.03 C ATOM 347 CG PRO A 21 -2.071 -19.353 61.983 1.00 52.01 C ATOM 348 CD PRO A 21 -2.169 -17.840 62.227 1.00 10.12 C ATOM 0 HA PRO A 21 0.524 -18.640 63.944 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.514 -20.749 62.468 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.370 -20.120 63.862 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.843 -19.564 60.938 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -3.017 -19.845 62.209 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.431 -17.302 61.316 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.932 -17.601 62.968 1.00 10.12 H new ATOM 356 N ASN A 22 0.933 -18.510 60.731 1.00 21.44 N ATOM 357 CA ASN A 22 1.934 -18.621 59.668 1.00 1.13 C ATOM 358 C ASN A 22 3.199 -17.804 59.945 1.00 54.44 C ATOM 359 O ASN A 22 4.293 -18.177 59.524 1.00 64.32 O ATOM 360 CB ASN A 22 1.331 -18.198 58.325 1.00 64.41 C ATOM 361 CG ASN A 22 0.224 -19.155 57.913 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.105 -20.250 58.465 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.575 -18.822 56.937 1.00 41.12 N ATOM 0 H ASN A 22 0.034 -18.141 60.420 1.00 21.44 H new ATOM 0 HA ASN A 22 2.231 -19.669 59.632 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.935 -17.185 58.400 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.108 -18.180 57.560 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.301 -19.469 56.629 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.474 -17.915 56.482 1.00 41.12 H new ATOM 370 N LEU A 23 3.025 -16.652 60.589 1.00 72.44 N ATOM 371 CA LEU A 23 4.134 -15.728 60.856 1.00 24.15 C ATOM 372 C LEU A 23 4.758 -15.901 62.235 1.00 4.35 C ATOM 373 O LEU A 23 4.066 -16.140 63.224 1.00 20.33 O ATOM 374 CB LEU A 23 3.655 -14.274 60.703 1.00 62.31 C ATOM 375 CG LEU A 23 3.214 -13.985 59.250 1.00 5.24 C ATOM 376 CD1 LEU A 23 1.806 -14.558 58.944 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.217 -12.465 59.014 1.00 50.21 C ATOM 0 H LEU A 23 2.122 -16.331 60.939 1.00 72.44 H new ATOM 0 HA LEU A 23 4.906 -15.965 60.124 1.00 24.15 H new ATOM 0 HB2 LEU A 23 2.823 -14.088 61.383 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.457 -13.592 60.986 1.00 62.31 H new ATOM 0 HG LEU A 23 3.920 -14.476 58.580 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.537 -14.331 57.912 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.814 -15.638 59.088 1.00 2.41 H new ATOM 0 HD13 LEU A 23 1.076 -14.108 59.616 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.907 -12.255 57.990 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.525 -11.988 59.708 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.221 -12.074 59.176 1.00 50.21 H new ATOM 389 N ASN A 24 6.086 -15.742 62.282 1.00 53.33 N ATOM 390 CA ASN A 24 6.830 -15.841 63.533 1.00 34.12 C ATOM 391 C ASN A 24 6.761 -14.506 64.274 1.00 21.20 C ATOM 392 O ASN A 24 6.200 -13.536 63.765 1.00 4.03 O ATOM 393 CB ASN A 24 8.289 -16.246 63.280 1.00 54.45 C ATOM 394 CG ASN A 24 9.072 -15.118 62.616 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.474 -14.005 62.301 1.00 52.10 O flip ATOM 396 ND2 ASN A 24 10.268 -15.262 62.364 1.00 10.10 N flip ATOM 0 H ASN A 24 6.663 -15.544 61.465 1.00 53.33 H new ATOM 0 HA ASN A 24 6.377 -16.618 64.149 1.00 34.12 H new ATOM 0 HB2 ASN A 24 8.763 -16.513 64.224 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.318 -17.133 62.647 1.00 54.45 H new ATOM 0 HD21 ASN A 24 10.740 -16.132 62.609 1.00 10.10 H new ATOM 0 HD22 ASN A 24 10.788 -14.511 61.910 1.00 10.10 H new ATOM 403 N GLU A 25 7.284 -14.474 65.488 1.00 2.50 N ATOM 404 CA GLU A 25 7.222 -13.267 66.308 1.00 70.01 C ATOM 405 C GLU A 25 7.942 -12.050 65.701 1.00 23.41 C ATOM 406 O GLU A 25 7.516 -10.921 65.932 1.00 54.44 O ATOM 407 CB GLU A 25 7.822 -13.558 67.683 1.00 41.34 C ATOM 408 CG GLU A 25 6.964 -14.600 68.405 1.00 14.41 C ATOM 409 CD GLU A 25 7.514 -14.849 69.805 1.00 31.22 C ATOM 410 OE1 GLU A 25 8.594 -14.360 70.092 1.00 60.43 O ATOM 411 OE2 GLU A 25 6.847 -15.527 70.570 1.00 53.54 O ATOM 0 H GLU A 25 7.755 -15.264 65.930 1.00 2.50 H new ATOM 0 HA GLU A 25 6.167 -13.003 66.374 1.00 70.01 H new ATOM 0 HB2 GLU A 25 8.843 -13.924 67.576 1.00 41.34 H new ATOM 0 HB3 GLU A 25 7.872 -12.642 68.271 1.00 41.34 H new ATOM 0 HG2 GLU A 25 5.932 -14.254 68.467 1.00 14.41 H new ATOM 0 HG3 GLU A 25 6.954 -15.531 67.838 1.00 14.41 H new ATOM 418 N GLU A 26 9.043 -12.235 64.979 1.00 15.03 N ATOM 419 CA GLU A 26 9.746 -11.057 64.452 1.00 73.00 C ATOM 420 C GLU A 26 8.884 -10.252 63.467 1.00 60.10 C ATOM 421 O GLU A 26 8.904 -9.011 63.478 1.00 20.24 O ATOM 422 CB GLU A 26 11.032 -11.499 63.752 1.00 33.15 C ATOM 423 CG GLU A 26 11.981 -12.124 64.777 1.00 23.24 C ATOM 424 CD GLU A 26 13.294 -12.509 64.107 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.360 -12.441 62.891 1.00 64.52 O ATOM 426 OE2 GLU A 26 14.218 -12.866 64.821 1.00 33.33 O ATOM 0 H GLU A 26 9.457 -13.139 64.750 1.00 15.03 H new ATOM 0 HA GLU A 26 9.973 -10.409 65.298 1.00 73.00 H new ATOM 0 HB2 GLU A 26 10.802 -12.219 62.967 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.509 -10.645 63.272 1.00 33.15 H new ATOM 0 HG2 GLU A 26 12.170 -11.419 65.587 1.00 23.24 H new ATOM 0 HG3 GLU A 26 11.519 -13.005 65.222 1.00 23.24 H new ATOM 433 N GLN A 27 8.091 -10.936 62.649 1.00 53.11 N ATOM 434 CA GLN A 27 7.218 -10.224 61.724 1.00 10.33 C ATOM 435 C GLN A 27 6.229 -9.354 62.479 1.00 42.41 C ATOM 436 O GLN A 27 5.881 -8.260 62.036 1.00 34.43 O ATOM 437 CB GLN A 27 6.469 -11.196 60.816 1.00 64.43 C ATOM 438 CG GLN A 27 7.458 -11.930 59.907 1.00 31.30 C ATOM 439 CD GLN A 27 6.703 -12.880 58.983 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.397 -14.008 59.367 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.355 -12.476 57.790 1.00 5.41 N ATOM 0 H GLN A 27 8.034 -11.954 62.607 1.00 53.11 H new ATOM 0 HA GLN A 27 7.846 -9.585 61.103 1.00 10.33 H new ATOM 0 HB2 GLN A 27 5.913 -11.915 61.418 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.740 -10.655 60.213 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.027 -11.211 59.318 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.175 -12.487 60.510 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.610 -11.540 57.474 1.00 5.41 H new ATOM 0 HE22 GLN A 27 5.828 -13.096 57.175 1.00 5.41 H new ATOM 450 N ARG A 28 5.772 -9.856 63.622 1.00 62.14 N ATOM 451 CA ARG A 28 4.814 -9.118 64.425 1.00 4.15 C ATOM 452 C ARG A 28 5.395 -7.771 64.818 1.00 35.40 C ATOM 453 O ARG A 28 4.687 -6.766 64.866 1.00 32.24 O ATOM 454 CB ARG A 28 4.475 -9.912 65.683 1.00 51.12 C ATOM 455 CG ARG A 28 3.802 -11.226 65.289 1.00 62.14 C ATOM 456 CD ARG A 28 3.373 -11.964 66.551 1.00 71.02 C ATOM 457 NE ARG A 28 2.911 -13.309 66.227 1.00 31.13 N ATOM 458 CZ ARG A 28 2.857 -14.259 67.155 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.232 -13.999 68.377 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.432 -15.453 66.842 1.00 12.35 N ATOM 0 H ARG A 28 6.048 -10.760 64.006 1.00 62.14 H new ATOM 0 HA ARG A 28 3.908 -8.961 63.840 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.381 -10.112 66.255 1.00 51.12 H new ATOM 0 HB3 ARG A 28 3.814 -9.331 66.326 1.00 51.12 H new ATOM 0 HG2 ARG A 28 2.937 -11.030 64.655 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.489 -11.841 64.709 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.209 -12.019 67.249 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.577 -11.411 67.050 1.00 71.02 H new ATOM 0 HE ARG A 28 2.624 -13.524 65.272 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.567 -13.067 68.620 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.191 -14.728 69.089 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.142 -15.657 65.886 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.390 -16.182 67.554 1.00 12.35 H new ATOM 474 N ASN A 29 6.697 -7.760 65.088 1.00 24.15 N ATOM 475 CA ASN A 29 7.364 -6.526 65.464 1.00 60.44 C ATOM 476 C ASN A 29 7.180 -5.455 64.414 1.00 75.34 C ATOM 477 O ASN A 29 7.015 -4.280 64.745 1.00 70.51 O ATOM 478 CB ASN A 29 8.858 -6.768 65.681 1.00 73.24 C ATOM 479 CG ASN A 29 9.515 -5.497 66.213 1.00 64.23 C ATOM 480 OD1 ASN A 29 9.248 -5.082 67.417 1.00 23.13 O flip ATOM 481 ND2 ASN A 29 10.258 -4.836 65.487 1.00 22.23 N flip ATOM 0 H ASN A 29 7.301 -8.581 65.053 1.00 24.15 H new ATOM 0 HA ASN A 29 6.910 -6.183 66.394 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.005 -7.587 66.386 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.328 -7.066 64.744 1.00 73.24 H new ATOM 0 HD21 ASN A 29 10.469 -5.160 64.543 1.00 22.23 H new ATOM 0 HD22 ASN A 29 10.663 -3.965 65.830 1.00 22.23 H new ATOM 488 N GLY A 30 7.228 -5.837 63.144 1.00 62.31 N ATOM 489 CA GLY A 30 7.079 -4.831 62.106 1.00 31.33 C ATOM 490 C GLY A 30 5.764 -4.064 62.255 1.00 73.22 C ATOM 491 O GLY A 30 5.741 -2.842 62.119 1.00 3.32 O ATOM 0 H GLY A 30 7.363 -6.794 62.819 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.916 -4.134 62.151 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.114 -5.309 61.127 1.00 31.33 H new ATOM 495 N PHE A 31 4.676 -4.771 62.568 1.00 73.50 N ATOM 496 CA PHE A 31 3.393 -4.098 62.763 1.00 73.42 C ATOM 497 C PHE A 31 3.395 -3.154 63.961 1.00 41.15 C ATOM 498 O PHE A 31 2.805 -2.075 63.905 1.00 74.33 O ATOM 499 CB PHE A 31 2.240 -5.101 62.901 1.00 34.44 C ATOM 500 CG PHE A 31 2.011 -5.797 61.580 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.275 -5.142 60.585 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.540 -7.069 61.336 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.062 -5.757 59.350 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.329 -7.685 60.097 1.00 64.45 C ATOM 505 CZ PHE A 31 1.588 -7.028 59.103 1.00 32.21 C ATOM 0 H PHE A 31 4.656 -5.784 62.689 1.00 73.50 H new ATOM 0 HA PHE A 31 3.239 -3.499 61.865 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.473 -5.834 63.674 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.332 -4.585 63.214 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.871 -4.158 60.774 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.110 -7.574 62.102 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.491 -5.251 58.586 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.737 -8.667 59.906 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.424 -7.504 58.148 1.00 32.21 H new ATOM 515 N ILE A 32 4.021 -3.575 65.058 1.00 5.31 N ATOM 516 CA ILE A 32 4.031 -2.751 66.259 1.00 13.12 C ATOM 517 C ILE A 32 4.681 -1.399 66.014 1.00 53.33 C ATOM 518 O ILE A 32 4.190 -0.374 66.488 1.00 22.52 O ATOM 519 CB ILE A 32 4.794 -3.469 67.383 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.203 -4.866 67.662 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.712 -2.632 68.660 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.675 -4.811 67.776 1.00 12.55 C ATOM 0 H ILE A 32 4.517 -4.463 65.138 1.00 5.31 H new ATOM 0 HA ILE A 32 2.992 -2.588 66.547 1.00 13.12 H new ATOM 0 HB ILE A 32 5.830 -3.590 67.067 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.486 -5.550 66.861 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.625 -5.264 68.585 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.252 -3.137 69.461 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.158 -1.653 68.483 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.668 -2.509 68.948 1.00 2.52 H new ATOM 0 HD11 ILE A 32 2.289 -5.811 67.973 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.395 -4.146 68.593 1.00 12.55 H new ATOM 0 HD13 ILE A 32 2.254 -4.436 66.843 1.00 12.55 H new ATOM 534 N GLN A 33 5.796 -1.392 65.296 1.00 33.25 N ATOM 535 CA GLN A 33 6.486 -0.138 65.042 1.00 44.43 C ATOM 536 C GLN A 33 5.587 0.823 64.265 1.00 41.02 C ATOM 537 O GLN A 33 5.555 2.027 64.521 1.00 62.52 O ATOM 538 CB GLN A 33 7.758 -0.444 64.253 1.00 11.33 C ATOM 539 CG GLN A 33 8.669 -1.303 65.134 1.00 23.13 C ATOM 540 CD GLN A 33 9.940 -1.688 64.388 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.896 -2.301 65.033 1.00 3.21 O flip ATOM 542 NE2 GLN A 33 10.044 -1.473 63.180 1.00 22.34 N flip ATOM 0 H GLN A 33 6.232 -2.219 64.889 1.00 33.25 H new ATOM 0 HA GLN A 33 6.742 0.344 65.986 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.516 -0.970 63.329 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.262 0.480 63.971 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.926 -0.756 66.041 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.138 -2.203 65.445 1.00 23.13 H new ATOM 0 HE21 GLN A 33 9.295 -0.994 62.681 1.00 22.34 H new ATOM 0 HE22 GLN A 33 10.880 -1.774 62.678 1.00 22.34 H new ATOM 551 N SER A 34 4.825 0.282 63.331 1.00 11.43 N ATOM 552 CA SER A 34 3.909 1.110 62.570 1.00 62.44 C ATOM 553 C SER A 34 2.870 1.755 63.483 1.00 44.14 C ATOM 554 O SER A 34 2.431 2.881 63.248 1.00 31.42 O ATOM 555 CB SER A 34 3.203 0.267 61.509 1.00 73.44 C ATOM 556 OG SER A 34 4.175 -0.386 60.704 1.00 55.11 O ATOM 0 H SER A 34 4.821 -0.708 63.085 1.00 11.43 H new ATOM 0 HA SER A 34 4.485 1.899 62.087 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.555 -0.469 61.985 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.567 0.899 60.890 1.00 73.44 H new ATOM 0 HG SER A 34 4.513 -1.176 61.175 1.00 55.11 H new ATOM 562 N LEU A 35 2.437 0.995 64.490 1.00 61.32 N ATOM 563 CA LEU A 35 1.392 1.464 65.395 1.00 34.02 C ATOM 564 C LEU A 35 1.751 2.744 66.154 1.00 42.43 C ATOM 565 O LEU A 35 0.895 3.616 66.307 1.00 22.40 O ATOM 566 CB LEU A 35 1.076 0.337 66.396 1.00 22.42 C ATOM 567 CG LEU A 35 -0.093 0.711 67.329 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.418 0.697 66.560 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.166 -0.314 68.465 1.00 41.21 C ATOM 0 H LEU A 35 2.791 0.061 64.697 1.00 61.32 H new ATOM 0 HA LEU A 35 0.526 1.716 64.784 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.829 -0.574 65.851 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.962 0.122 66.992 1.00 22.42 H new ATOM 0 HG LEU A 35 0.075 1.712 67.726 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.232 0.963 67.234 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.372 1.417 65.743 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.593 -0.300 66.155 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -0.990 -0.060 69.132 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.330 -1.308 68.048 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.770 -0.305 69.024 1.00 41.21 H new ATOM 581 N LYS A 36 2.986 2.882 66.637 1.00 14.21 N ATOM 582 CA LYS A 36 3.321 4.104 67.364 1.00 33.34 C ATOM 583 C LYS A 36 3.299 5.315 66.445 1.00 11.12 C ATOM 584 O LYS A 36 2.902 6.404 66.854 1.00 20.33 O ATOM 585 CB LYS A 36 4.671 4.007 68.094 1.00 73.11 C ATOM 586 CG LYS A 36 5.827 3.986 67.100 1.00 31.42 C ATOM 587 CD LYS A 36 7.141 3.765 67.851 1.00 4.15 C ATOM 588 CE LYS A 36 8.319 4.058 66.918 1.00 25.42 C ATOM 589 NZ LYS A 36 8.247 3.158 65.731 1.00 71.12 N ATOM 0 H LYS A 36 3.738 2.199 66.545 1.00 14.21 H new ATOM 0 HA LYS A 36 2.551 4.229 68.126 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.784 4.853 68.772 1.00 73.11 H new ATOM 0 HB3 LYS A 36 4.695 3.104 68.705 1.00 73.11 H new ATOM 0 HG2 LYS A 36 5.677 3.193 66.368 1.00 31.42 H new ATOM 0 HG3 LYS A 36 5.864 4.926 66.549 1.00 31.42 H new ATOM 0 HD2 LYS A 36 7.186 4.414 68.725 1.00 4.15 H new ATOM 0 HD3 LYS A 36 7.197 2.738 68.213 1.00 4.15 H new ATOM 0 HE2 LYS A 36 8.295 5.100 66.600 1.00 25.42 H new ATOM 0 HE3 LYS A 36 9.261 3.908 67.445 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 9.141 3.208 65.202 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 8.085 2.180 66.046 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 7.464 3.457 65.116 1.00 71.12 H new ATOM 603 N ASP A 37 3.763 5.135 65.205 1.00 24.34 N ATOM 604 CA ASP A 37 3.804 6.261 64.272 1.00 34.10 C ATOM 605 C ASP A 37 2.420 6.870 64.002 1.00 0.00 C ATOM 606 O ASP A 37 2.281 8.091 63.924 1.00 4.30 O ATOM 607 CB ASP A 37 4.415 5.792 62.950 1.00 73.02 C ATOM 608 CG ASP A 37 5.884 5.438 63.153 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.417 5.779 64.197 1.00 40.14 O ATOM 610 OD2 ASP A 37 6.457 4.832 62.262 1.00 72.31 O ATOM 0 H ASP A 37 4.105 4.249 64.833 1.00 24.34 H new ATOM 0 HA ASP A 37 4.411 7.040 64.733 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.871 4.924 62.576 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.321 6.576 62.198 1.00 73.02 H new ATOM 615 N ASP A 38 1.399 6.018 63.860 1.00 14.53 N ATOM 616 CA ASP A 38 0.025 6.486 63.599 1.00 52.01 C ATOM 617 C ASP A 38 -0.997 5.758 64.479 1.00 55.12 C ATOM 618 O ASP A 38 -1.693 4.876 63.977 1.00 54.45 O ATOM 619 CB ASP A 38 -0.317 6.240 62.129 1.00 64.33 C ATOM 620 CG ASP A 38 0.774 6.825 61.238 1.00 75.33 C ATOM 621 OD1 ASP A 38 1.068 8.000 61.388 1.00 43.12 O ATOM 622 OD2 ASP A 38 1.298 6.090 60.418 1.00 43.15 O ATOM 0 H ASP A 38 1.493 5.004 63.920 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.021 7.549 63.833 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.416 5.170 61.944 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -1.278 6.695 61.889 1.00 64.33 H new ATOM 627 N PRO A 39 -1.116 6.043 65.754 1.00 2.35 N ATOM 628 CA PRO A 39 -2.096 5.296 66.598 1.00 63.52 C ATOM 629 C PRO A 39 -3.545 5.423 66.098 1.00 2.21 C ATOM 630 O PRO A 39 -4.331 4.486 66.238 1.00 61.23 O ATOM 631 CB PRO A 39 -1.916 5.910 68.005 1.00 53.14 C ATOM 632 CG PRO A 39 -1.234 7.228 67.781 1.00 51.34 C ATOM 633 CD PRO A 39 -0.383 7.062 66.522 1.00 64.23 C ATOM 0 HA PRO A 39 -1.910 4.222 66.576 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.877 6.044 68.501 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.316 5.261 68.643 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.964 8.027 67.654 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.614 7.496 68.637 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.295 7.997 65.969 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.629 6.736 66.760 1.00 64.23 H new ATOM 641 N SER A 40 -3.896 6.567 65.506 1.00 4.33 N ATOM 642 CA SER A 40 -5.257 6.751 64.993 1.00 13.21 C ATOM 643 C SER A 40 -5.557 5.777 63.854 1.00 51.10 C ATOM 644 O SER A 40 -6.698 5.358 63.655 1.00 32.13 O ATOM 645 CB SER A 40 -5.434 8.186 64.497 1.00 51.14 C ATOM 646 OG SER A 40 -4.631 8.384 63.341 1.00 23.14 O ATOM 0 H SER A 40 -3.273 7.364 65.371 1.00 4.33 H new ATOM 0 HA SER A 40 -5.954 6.552 65.807 1.00 13.21 H new ATOM 0 HB2 SER A 40 -6.482 8.376 64.263 1.00 51.14 H new ATOM 0 HB3 SER A 40 -5.149 8.891 65.278 1.00 51.14 H new ATOM 0 HG SER A 40 -4.743 9.303 63.018 1.00 23.14 H new ATOM 652 N GLN A 41 -4.510 5.432 63.114 1.00 64.11 N ATOM 653 CA GLN A 41 -4.603 4.512 61.976 1.00 21.21 C ATOM 654 C GLN A 41 -4.424 3.059 62.365 1.00 63.34 C ATOM 655 O GLN A 41 -4.224 2.212 61.496 1.00 64.12 O ATOM 656 CB GLN A 41 -3.617 4.894 60.876 1.00 4.21 C ATOM 657 CG GLN A 41 -3.998 6.269 60.339 1.00 53.11 C ATOM 658 CD GLN A 41 -3.026 6.702 59.254 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.882 6.248 59.218 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.449 7.503 58.319 1.00 31.31 N ATOM 0 H GLN A 41 -3.567 5.781 63.283 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.619 4.612 61.593 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.600 4.909 61.268 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.639 4.155 60.075 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.011 6.242 59.939 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.995 6.997 61.150 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.398 7.874 58.357 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.831 7.759 57.549 1.00 31.31 H new ATOM 669 N SER A 42 -4.451 2.757 63.649 1.00 22.41 N ATOM 670 CA SER A 42 -4.234 1.383 64.054 1.00 32.10 C ATOM 671 C SER A 42 -5.262 0.485 63.395 1.00 23.14 C ATOM 672 O SER A 42 -4.969 -0.670 63.086 1.00 21.14 O ATOM 673 CB SER A 42 -4.379 1.264 65.570 1.00 2.01 C ATOM 674 OG SER A 42 -5.738 1.481 65.926 1.00 23.11 O ATOM 0 H SER A 42 -4.615 3.420 64.407 1.00 22.41 H new ATOM 0 HA SER A 42 -3.231 1.081 63.752 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.056 0.277 65.902 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.739 1.993 66.067 1.00 2.01 H new ATOM 0 HG SER A 42 -5.838 1.404 66.898 1.00 23.11 H new ATOM 680 N ALA A 43 -6.452 1.011 63.137 1.00 65.21 N ATOM 681 CA ALA A 43 -7.447 0.200 62.465 1.00 63.33 C ATOM 682 C ALA A 43 -6.977 -0.147 61.054 1.00 54.34 C ATOM 683 O ALA A 43 -7.121 -1.284 60.597 1.00 22.33 O ATOM 684 CB ALA A 43 -8.757 0.982 62.371 1.00 1.04 C ATOM 0 H ALA A 43 -6.741 1.960 63.374 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.597 -0.718 63.033 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.508 0.375 61.866 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.105 1.230 63.374 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.593 1.900 61.806 1.00 1.04 H new ATOM 690 N ASN A 44 -6.401 0.847 60.367 1.00 0.42 N ATOM 691 CA ASN A 44 -5.906 0.623 59.014 1.00 64.12 C ATOM 692 C ASN A 44 -4.830 -0.456 58.988 1.00 64.33 C ATOM 693 O ASN A 44 -4.777 -1.277 58.073 1.00 73.11 O ATOM 694 CB ASN A 44 -5.307 1.920 58.468 1.00 33.42 C ATOM 695 CG ASN A 44 -6.360 3.027 58.409 1.00 41.31 C ATOM 696 OD1 ASN A 44 -6.027 4.240 58.771 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.510 2.778 58.051 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.270 1.794 60.721 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.746 0.298 58.400 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.477 2.236 59.100 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.901 1.746 57.472 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.763 1.831 57.770 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.211 3.519 58.035 1.00 54.12 H new ATOM 704 N LEU A 45 -3.973 -0.440 60.009 1.00 41.32 N ATOM 705 CA LEU A 45 -2.896 -1.418 60.105 1.00 63.54 C ATOM 706 C LEU A 45 -3.448 -2.824 60.255 1.00 61.15 C ATOM 707 O LEU A 45 -2.875 -3.790 59.751 1.00 54.24 O ATOM 708 CB LEU A 45 -1.997 -1.099 61.309 1.00 51.25 C ATOM 709 CG LEU A 45 -1.411 0.321 61.196 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.433 0.551 62.356 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.667 0.494 59.858 1.00 11.44 C ATOM 0 H LEU A 45 -4.005 0.234 60.774 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.314 -1.364 59.185 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.572 -1.187 62.231 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.188 -1.827 61.367 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.224 1.046 61.239 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.013 1.554 62.284 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -0.961 0.446 63.304 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.371 -0.183 62.305 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.260 1.503 59.796 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.146 -0.230 59.797 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.360 0.331 59.033 1.00 11.44 H new ATOM 723 N LEU A 46 -4.547 -2.926 60.987 1.00 71.41 N ATOM 724 CA LEU A 46 -5.156 -4.217 61.244 1.00 61.10 C ATOM 725 C LEU A 46 -5.553 -4.928 59.956 1.00 31.50 C ATOM 726 O LEU A 46 -5.381 -6.142 59.838 1.00 54.02 O ATOM 727 CB LEU A 46 -6.373 -4.006 62.154 1.00 60.53 C ATOM 728 CG LEU A 46 -7.010 -5.354 62.540 1.00 44.45 C ATOM 729 CD1 LEU A 46 -6.066 -6.143 63.461 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.328 -5.085 63.286 1.00 0.20 C ATOM 0 H LEU A 46 -5.031 -2.134 61.410 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.428 -4.861 61.737 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.071 -3.471 63.054 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.109 -3.384 61.645 1.00 60.53 H new ATOM 0 HG LEU A 46 -7.195 -5.936 61.637 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -6.528 -7.094 63.727 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -5.125 -6.329 62.944 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -5.875 -5.567 64.366 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.788 -6.033 63.565 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.125 -4.502 64.185 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -9.006 -4.529 62.638 1.00 0.20 H new ATOM 742 N ALA A 47 -6.069 -4.184 58.984 1.00 34.35 N ATOM 743 CA ALA A 47 -6.453 -4.801 57.723 1.00 53.05 C ATOM 744 C ALA A 47 -5.233 -5.342 56.989 1.00 12.35 C ATOM 745 O ALA A 47 -5.284 -6.392 56.349 1.00 23.24 O ATOM 746 CB ALA A 47 -7.171 -3.779 56.839 1.00 33.42 C ATOM 0 H ALA A 47 -6.228 -3.178 59.042 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.125 -5.631 57.941 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.455 -4.248 55.897 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.065 -3.420 57.350 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.505 -2.939 56.639 1.00 33.42 H new ATOM 752 N GLU A 48 -4.144 -4.587 57.078 1.00 4.11 N ATOM 753 CA GLU A 48 -2.899 -4.946 56.420 1.00 71.31 C ATOM 754 C GLU A 48 -2.328 -6.268 56.921 1.00 53.14 C ATOM 755 O GLU A 48 -1.714 -7.010 56.155 1.00 1.34 O ATOM 756 CB GLU A 48 -1.886 -3.821 56.649 1.00 1.10 C ATOM 757 CG GLU A 48 -0.612 -4.088 55.849 1.00 43.35 C ATOM 758 CD GLU A 48 0.430 -3.018 56.154 1.00 0.13 C ATOM 759 OE1 GLU A 48 0.143 -2.154 56.965 1.00 22.11 O ATOM 760 OE2 GLU A 48 1.500 -3.078 55.571 1.00 1.25 O ATOM 0 H GLU A 48 -4.102 -3.715 57.605 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.104 -5.077 55.357 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -2.318 -2.866 56.350 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.649 -3.746 57.710 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -0.217 -5.073 56.097 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -0.837 -4.094 54.783 1.00 43.35 H new ATOM 767 N ALA A 49 -2.482 -6.543 58.214 1.00 33.23 N ATOM 768 CA ALA A 49 -1.910 -7.763 58.769 1.00 2.00 C ATOM 769 C ALA A 49 -2.516 -9.019 58.161 1.00 71.01 C ATOM 770 O ALA A 49 -1.803 -9.987 57.898 1.00 35.52 O ATOM 771 CB ALA A 49 -2.121 -7.784 60.284 1.00 23.43 C ATOM 0 H ALA A 49 -2.984 -5.955 58.880 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.847 -7.761 58.529 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.693 -8.697 60.698 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.632 -6.918 60.731 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.188 -7.752 60.503 1.00 23.43 H new ATOM 777 N LYS A 50 -3.821 -9.011 57.927 1.00 4.25 N ATOM 778 CA LYS A 50 -4.455 -10.178 57.339 1.00 23.31 C ATOM 779 C LYS A 50 -3.864 -10.482 55.966 1.00 72.12 C ATOM 780 O LYS A 50 -3.654 -11.641 55.606 1.00 75.31 O ATOM 781 CB LYS A 50 -5.964 -9.938 57.214 1.00 25.20 C ATOM 782 CG LYS A 50 -6.657 -11.215 56.729 1.00 15.54 C ATOM 783 CD LYS A 50 -8.155 -10.945 56.553 1.00 73.13 C ATOM 784 CE LYS A 50 -8.880 -12.252 56.218 1.00 33.33 C ATOM 785 NZ LYS A 50 -10.346 -12.071 56.419 1.00 30.21 N ATOM 0 H LYS A 50 -4.446 -8.231 58.130 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.274 -11.035 57.988 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.374 -9.635 58.178 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.155 -9.123 56.516 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.222 -11.542 55.785 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.503 -12.021 57.447 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.566 -10.514 57.466 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.312 -10.217 55.757 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.676 -12.540 55.187 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.512 -13.058 56.853 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.840 -12.958 56.192 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.532 -11.815 57.410 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.691 -11.313 55.796 1.00 30.21 H new ATOM 799 N LYS A 51 -3.624 -9.423 55.198 1.00 23.43 N ATOM 800 CA LYS A 51 -3.085 -9.564 53.850 1.00 54.50 C ATOM 801 C LYS A 51 -1.719 -10.250 53.821 1.00 75.32 C ATOM 802 O LYS A 51 -1.458 -11.088 52.958 1.00 61.01 O ATOM 803 CB LYS A 51 -2.967 -8.166 53.236 1.00 24.15 C ATOM 804 CG LYS A 51 -2.541 -8.254 51.769 1.00 5.50 C ATOM 805 CD LYS A 51 -2.374 -6.838 51.218 1.00 53.11 C ATOM 806 CE LYS A 51 -2.107 -6.901 49.714 1.00 31.35 C ATOM 807 NZ LYS A 51 -1.255 -8.085 49.408 1.00 54.42 N ATOM 0 H LYS A 51 -3.794 -8.459 55.486 1.00 23.43 H new ATOM 0 HA LYS A 51 -3.764 -10.198 53.280 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -3.923 -7.648 53.312 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.240 -7.577 53.796 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -1.605 -8.806 51.680 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.288 -8.798 51.191 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.272 -6.252 51.414 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -1.549 -6.335 51.723 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -3.049 -6.967 49.169 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -1.611 -5.988 49.384 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -0.838 -7.977 48.461 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -0.496 -8.158 50.115 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -1.836 -8.947 49.434 1.00 54.42 H new ATOM 821 N LEU A 52 -0.845 -9.881 54.754 1.00 14.24 N ATOM 822 CA LEU A 52 0.492 -10.468 54.798 1.00 55.12 C ATOM 823 C LEU A 52 0.433 -11.973 55.021 1.00 73.34 C ATOM 824 O LEU A 52 1.245 -12.725 54.481 1.00 73.02 O ATOM 825 CB LEU A 52 1.336 -9.791 55.889 1.00 71.21 C ATOM 826 CG LEU A 52 2.790 -10.315 55.859 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.515 -9.809 54.597 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.533 -9.796 57.099 1.00 45.20 C ATOM 0 H LEU A 52 -1.034 -9.189 55.479 1.00 14.24 H new ATOM 0 HA LEU A 52 0.965 -10.297 53.831 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.330 -8.711 55.742 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.895 -9.982 56.868 1.00 71.21 H new ATOM 0 HG LEU A 52 2.775 -11.405 55.851 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.538 -10.186 54.589 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.991 -10.164 53.709 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.530 -8.719 54.598 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.560 -10.161 57.087 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.535 -8.706 57.092 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.032 -10.153 57.999 1.00 45.20 H new ATOM 840 N ASN A 53 -0.508 -12.401 55.855 1.00 30.55 N ATOM 841 CA ASN A 53 -0.632 -13.815 56.182 1.00 12.22 C ATOM 842 C ASN A 53 -0.804 -14.681 54.942 1.00 20.35 C ATOM 843 O ASN A 53 -0.251 -15.783 54.867 1.00 22.15 O ATOM 844 CB ASN A 53 -1.828 -14.017 57.114 1.00 4.55 C ATOM 845 CG ASN A 53 -1.873 -15.456 57.612 1.00 21.40 C ATOM 846 OD1 ASN A 53 -1.042 -15.841 58.539 1.00 11.02 O flip ATOM 847 ND2 ASN A 53 -2.694 -16.248 57.150 1.00 12.51 N flip ATOM 0 H ASN A 53 -1.189 -11.796 56.313 1.00 30.55 H new ATOM 0 HA ASN A 53 0.292 -14.123 56.672 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.757 -13.334 57.961 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.752 -13.778 56.588 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -3.343 -15.944 56.424 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.725 -17.208 57.493 1.00 12.51 H new ATOM 854 N ASP A 54 -1.578 -14.196 53.978 1.00 50.01 N ATOM 855 CA ASP A 54 -1.802 -14.961 52.761 1.00 62.34 C ATOM 856 C ASP A 54 -0.498 -15.261 52.022 1.00 11.11 C ATOM 857 O ASP A 54 -0.329 -16.349 51.472 1.00 73.25 O ATOM 858 CB ASP A 54 -2.745 -14.194 51.833 1.00 11.40 C ATOM 859 CG ASP A 54 -3.159 -15.079 50.662 1.00 5.23 C ATOM 860 OD1 ASP A 54 -2.798 -16.245 50.670 1.00 12.01 O ATOM 861 OD2 ASP A 54 -3.832 -14.579 49.776 1.00 44.54 O ATOM 0 H ASP A 54 -2.052 -13.294 54.014 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.249 -15.912 53.051 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -3.628 -13.870 52.385 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.253 -13.295 51.463 1.00 11.40 H new