USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=4 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 : amide:sc= -1.13 K(o=-2.2,f=0.4) USER MOD Set 1.2: A 33 GLN : amide:sc= -1.07 K(o=-2.2,f=0.4!) USER MOD Set 2.1: A 24 ASN : amide:sc= -6.67! C(o=-8.5!,f=-3.1!) USER MOD Set 2.2: A 27 GLN : amide:sc= -1.86 K(o=-8.5,f=-3.7) USER MOD Set 3.1: A 22 ASN : amide:sc= 0.38 K(o=-1.4,f=-4.6!) USER MOD Set 3.2: A 53 ASN : amide:sc= -1.82 K(o=-1.4,f=-7.9!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0344 X(o=-0.034,f=-0.38) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -170:sc= -0.658 (180deg=-0.676) 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) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00816 USER MOD Single : A 44 ASN : amide:sc= -1.8 K(o=-1.8,f=-0.49) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -6.909 -2.878 71.505 1.00 23.31 N ATOM 168 CA GLN A 11 -6.208 -4.031 72.046 1.00 35.21 C ATOM 169 C GLN A 11 -6.476 -5.279 71.210 1.00 31.32 C ATOM 170 O GLN A 11 -5.575 -6.094 71.010 1.00 14.42 O ATOM 171 CB GLN A 11 -6.652 -4.276 73.491 1.00 43.44 C ATOM 172 CG GLN A 11 -5.768 -5.351 74.133 1.00 25.43 C ATOM 173 CD GLN A 11 -6.290 -5.692 75.525 1.00 5.02 C ATOM 174 OE1 GLN A 11 -7.427 -6.142 75.669 1.00 45.33 O ATOM 175 NE2 GLN A 11 -5.523 -5.503 76.564 1.00 62.12 N ATOM 0 HA GLN A 11 -5.138 -3.822 72.019 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -6.587 -3.350 74.063 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -7.695 -4.591 73.512 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -5.758 -6.245 73.510 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -4.739 -4.997 74.198 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -4.582 -5.130 76.442 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -5.865 -5.728 77.498 1.00 62.12 H new ATOM 184 N ASN A 12 -7.702 -5.438 70.715 1.00 13.41 N ATOM 185 CA ASN A 12 -8.006 -6.609 69.909 1.00 72.10 C ATOM 186 C ASN A 12 -7.064 -6.696 68.722 1.00 64.04 C ATOM 187 O ASN A 12 -6.659 -7.787 68.322 1.00 71.12 O ATOM 188 CB ASN A 12 -9.439 -6.583 69.381 1.00 65.50 C ATOM 189 CG ASN A 12 -9.784 -7.964 68.824 1.00 14.44 C ATOM 190 OD1 ASN A 12 -9.966 -8.912 69.587 1.00 30.24 O ATOM 191 ND2 ASN A 12 -9.798 -8.152 67.533 1.00 22.34 N ATOM 0 H ASN A 12 -8.477 -4.790 70.854 1.00 13.41 H new ATOM 0 HA ASN A 12 -7.883 -7.476 70.558 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.131 -6.315 70.180 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.541 -5.826 68.603 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -9.960 -9.086 67.155 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -9.647 -7.365 66.901 1.00 22.34 H new ATOM 198 N ALA A 13 -6.728 -5.548 68.137 1.00 31.21 N ATOM 199 CA ALA A 13 -5.849 -5.564 66.986 1.00 71.52 C ATOM 200 C ALA A 13 -4.499 -6.136 67.379 1.00 24.53 C ATOM 201 O ALA A 13 -3.884 -6.871 66.609 1.00 54.55 O ATOM 202 CB ALA A 13 -5.682 -4.147 66.412 1.00 63.24 C ATOM 0 H ALA A 13 -7.043 -4.625 68.435 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.292 -6.194 66.215 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.018 -4.180 65.548 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.655 -3.761 66.108 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.255 -3.494 67.173 1.00 63.24 H new ATOM 208 N PHE A 14 -4.052 -5.824 68.591 1.00 65.22 N ATOM 209 CA PHE A 14 -2.781 -6.357 69.054 1.00 35.44 C ATOM 210 C PHE A 14 -2.855 -7.877 69.041 1.00 4.41 C ATOM 211 O PHE A 14 -1.961 -8.555 68.536 1.00 71.43 O ATOM 212 CB PHE A 14 -2.490 -5.848 70.468 1.00 55.01 C ATOM 213 CG PHE A 14 -1.111 -6.286 70.900 1.00 50.04 C ATOM 214 CD1 PHE A 14 0.007 -5.527 70.534 1.00 74.13 C ATOM 215 CD2 PHE A 14 -0.949 -7.445 71.668 1.00 43.20 C ATOM 216 CE1 PHE A 14 1.287 -5.926 70.935 1.00 14.34 C ATOM 217 CE2 PHE A 14 0.332 -7.843 72.070 1.00 42.42 C ATOM 218 CZ PHE A 14 1.450 -7.085 71.703 1.00 2.31 C ATOM 0 H PHE A 14 -4.538 -5.220 69.254 1.00 65.22 H new ATOM 0 HA PHE A 14 -1.975 -6.028 68.398 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.560 -4.761 70.494 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.237 -6.232 71.163 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.118 -4.633 69.942 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -1.811 -8.032 71.950 1.00 43.20 H new ATOM 0 HE1 PHE A 14 2.149 -5.340 70.652 1.00 14.34 H new ATOM 0 HE2 PHE A 14 0.458 -8.736 72.664 1.00 42.42 H new ATOM 0 HZ PHE A 14 2.438 -7.394 72.012 1.00 2.31 H new ATOM 228 N TRP A 15 -3.970 -8.396 69.558 1.00 12.23 N ATOM 229 CA TRP A 15 -4.213 -9.832 69.560 1.00 25.15 C ATOM 230 C TRP A 15 -4.232 -10.405 68.158 1.00 25.25 C ATOM 231 O TRP A 15 -3.763 -11.519 67.928 1.00 74.33 O ATOM 232 CB TRP A 15 -5.539 -10.141 70.271 1.00 34.13 C ATOM 233 CG TRP A 15 -5.364 -9.984 71.745 1.00 51.05 C ATOM 234 CD1 TRP A 15 -5.780 -8.936 72.492 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.731 -10.918 72.661 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.430 -9.167 73.813 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.783 -10.379 73.966 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.119 -12.174 72.479 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.246 -11.060 75.058 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.577 -12.862 73.577 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.641 -12.306 74.864 1.00 14.45 C ATOM 0 H TRP A 15 -4.715 -7.841 69.979 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.391 -10.303 70.098 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.320 -9.470 69.914 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.860 -11.156 70.039 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.299 -8.064 72.121 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -5.626 -8.522 74.578 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -4.066 -12.609 71.492 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.297 -10.628 76.047 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -3.109 -13.824 73.430 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.223 -12.840 75.704 1.00 14.45 H new ATOM 252 N GLU A 16 -4.791 -9.654 67.221 1.00 74.21 N ATOM 253 CA GLU A 16 -4.867 -10.141 65.861 1.00 41.10 C ATOM 254 C GLU A 16 -3.469 -10.414 65.328 1.00 51.32 C ATOM 255 O GLU A 16 -3.246 -11.397 64.618 1.00 41.00 O ATOM 256 CB GLU A 16 -5.574 -9.097 64.994 1.00 2.25 C ATOM 257 CG GLU A 16 -5.796 -9.645 63.585 1.00 70.52 C ATOM 258 CD GLU A 16 -6.824 -10.770 63.622 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.626 -10.782 64.540 1.00 0.43 O ATOM 260 OE2 GLU A 16 -6.794 -11.604 62.731 1.00 3.24 O ATOM 0 H GLU A 16 -5.189 -8.727 67.375 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.433 -11.072 65.835 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -6.530 -8.828 65.443 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -4.976 -8.187 64.948 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -6.140 -8.848 62.925 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -4.855 -10.014 63.176 1.00 70.52 H new ATOM 267 N ILE A 17 -2.517 -9.562 65.702 1.00 1.12 N ATOM 268 CA ILE A 17 -1.145 -9.765 65.271 1.00 74.12 C ATOM 269 C ILE A 17 -0.624 -11.094 65.804 1.00 52.43 C ATOM 270 O ILE A 17 0.041 -11.848 65.094 1.00 71.24 O ATOM 271 CB ILE A 17 -0.254 -8.625 65.787 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.786 -7.249 65.343 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.160 -8.809 65.245 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.147 -7.250 63.853 1.00 11.10 C ATOM 0 H ILE A 17 -2.669 -8.743 66.290 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.120 -9.776 64.181 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.256 -8.659 66.876 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.665 -6.988 65.933 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.033 -6.485 65.537 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.797 -8.002 65.608 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.558 -9.766 65.583 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.137 -8.791 64.155 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.520 -6.266 63.568 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.261 -7.487 63.264 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.918 -7.998 63.666 1.00 11.10 H new ATOM 286 N LEU A 18 -0.937 -11.370 67.071 1.00 13.32 N ATOM 287 CA LEU A 18 -0.504 -12.609 67.708 1.00 64.35 C ATOM 288 C LEU A 18 -1.088 -13.831 67.018 1.00 73.55 C ATOM 289 O LEU A 18 -0.452 -14.884 66.947 1.00 1.11 O ATOM 290 CB LEU A 18 -0.959 -12.629 69.174 1.00 23.24 C ATOM 291 CG LEU A 18 -0.412 -11.416 69.945 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.795 -11.550 71.426 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.118 -11.339 69.814 1.00 62.50 C ATOM 0 H LEU A 18 -1.486 -10.754 67.671 1.00 13.32 H new ATOM 0 HA LEU A 18 0.583 -12.645 67.636 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -2.048 -12.630 69.219 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.619 -13.549 69.650 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.842 -10.505 69.528 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.411 -10.694 71.980 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.880 -11.585 71.519 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -0.366 -12.466 71.831 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.487 -10.475 70.366 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.564 -12.247 70.220 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.389 -11.241 68.763 1.00 62.50 H new ATOM 305 N HIS A 19 -2.328 -13.701 66.565 1.00 44.31 N ATOM 306 CA HIS A 19 -3.020 -14.819 65.945 1.00 21.24 C ATOM 307 C HIS A 19 -2.313 -15.376 64.707 1.00 30.12 C ATOM 308 O HIS A 19 -2.185 -16.583 64.579 1.00 12.43 O ATOM 309 CB HIS A 19 -4.435 -14.380 65.567 1.00 12.43 C ATOM 310 CG HIS A 19 -5.194 -15.551 65.007 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.266 -15.803 63.645 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.921 -16.547 65.611 1.00 34.10 C ATOM 313 CE1 HIS A 19 -6.014 -16.909 63.476 1.00 13.41 C ATOM 314 NE2 HIS A 19 -6.438 -17.402 64.643 1.00 31.43 N ATOM 0 H HIS A 19 -2.870 -12.839 66.615 1.00 44.31 H new ATOM 0 HA HIS A 19 -3.035 -15.625 66.678 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.950 -13.985 66.443 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.393 -13.576 64.832 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -6.069 -16.651 66.676 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.243 -17.345 62.515 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -7.017 -18.228 64.792 1.00 31.43 H new ATOM 323 N LEU A 20 -1.852 -14.493 63.817 1.00 53.41 N ATOM 324 CA LEU A 20 -1.175 -14.915 62.567 1.00 33.53 C ATOM 325 C LEU A 20 -0.307 -16.166 62.783 1.00 54.01 C ATOM 326 O LEU A 20 0.866 -16.033 63.134 1.00 31.14 O ATOM 327 CB LEU A 20 -0.275 -13.775 62.052 1.00 25.23 C ATOM 328 CG LEU A 20 -0.995 -12.420 62.155 1.00 15.11 C ATOM 329 CD1 LEU A 20 -0.061 -11.301 61.685 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.247 -12.433 61.277 1.00 14.15 C ATOM 0 H LEU A 20 -1.930 -13.482 63.929 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.951 -15.151 61.839 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.649 -13.746 62.630 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.004 -13.966 61.016 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.279 -12.246 63.193 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.575 -10.343 61.760 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.831 -11.284 62.312 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.227 -11.479 60.649 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.754 -11.471 61.353 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.962 -12.613 60.240 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.918 -13.224 61.611 1.00 14.15 H new ATOM 342 N PRO A 21 -0.830 -17.381 62.630 1.00 5.43 N ATOM 343 CA PRO A 21 0.000 -18.599 62.896 1.00 4.55 C ATOM 344 C PRO A 21 1.157 -18.754 61.904 1.00 42.01 C ATOM 345 O PRO A 21 2.249 -19.195 62.257 1.00 40.55 O ATOM 346 CB PRO A 21 -1.007 -19.758 62.788 1.00 51.03 C ATOM 347 CG PRO A 21 -2.083 -19.255 61.876 1.00 52.01 C ATOM 348 CD PRO A 21 -2.186 -17.743 62.121 1.00 10.12 C ATOM 0 HA PRO A 21 0.492 -18.555 63.868 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.535 -20.654 62.385 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.410 -20.022 63.766 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.839 -19.464 60.835 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -3.032 -19.748 62.086 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.429 -17.203 61.206 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.964 -17.506 62.847 1.00 10.12 H new ATOM 356 N ASN A 22 0.878 -18.393 60.656 1.00 21.44 N ATOM 357 CA ASN A 22 1.855 -18.487 59.574 1.00 1.13 C ATOM 358 C ASN A 22 3.117 -17.668 59.829 1.00 54.44 C ATOM 359 O ASN A 22 4.204 -18.035 59.380 1.00 64.32 O ATOM 360 CB ASN A 22 1.216 -18.033 58.263 1.00 64.41 C ATOM 361 CG ASN A 22 0.079 -18.979 57.869 1.00 1.31 C ATOM 362 OD1 ASN A 22 -0.004 -20.094 58.386 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.803 -18.607 56.973 1.00 41.12 N ATOM 0 H ASN A 22 -0.029 -18.028 60.365 1.00 21.44 H new ATOM 0 HA ASN A 22 2.158 -19.533 59.516 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.833 -17.018 58.370 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.967 -18.009 57.474 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.556 -19.240 56.705 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.736 -17.684 56.544 1.00 41.12 H new ATOM 370 N LEU A 23 2.960 -16.519 60.484 1.00 72.44 N ATOM 371 CA LEU A 23 4.090 -15.611 60.711 1.00 24.15 C ATOM 372 C LEU A 23 4.760 -15.843 62.065 1.00 4.35 C ATOM 373 O LEU A 23 4.092 -16.112 63.062 1.00 20.33 O ATOM 374 CB LEU A 23 3.589 -14.166 60.647 1.00 62.31 C ATOM 375 CG LEU A 23 2.834 -13.905 59.331 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.496 -12.415 59.238 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.677 -14.314 58.117 1.00 50.21 C ATOM 0 H LEU A 23 2.071 -16.194 60.865 1.00 72.44 H new ATOM 0 HA LEU A 23 4.831 -15.806 59.936 1.00 24.15 H new ATOM 0 HB2 LEU A 23 2.932 -13.967 61.494 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.432 -13.480 60.729 1.00 62.31 H new ATOM 0 HG LEU A 23 1.922 -14.503 59.328 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.961 -12.221 58.309 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.870 -12.130 60.084 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.416 -11.831 59.256 1.00 2.41 H new ATOM 0 HD21 LEU A 23 3.117 -14.118 57.203 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.603 -13.739 58.106 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.911 -15.377 58.178 1.00 50.21 H new ATOM 389 N ASN A 24 6.093 -15.710 62.091 1.00 53.33 N ATOM 390 CA ASN A 24 6.850 -15.882 63.331 1.00 34.12 C ATOM 391 C ASN A 24 6.792 -14.591 64.147 1.00 21.20 C ATOM 392 O ASN A 24 6.234 -13.591 63.694 1.00 4.03 O ATOM 393 CB ASN A 24 8.306 -16.287 63.051 1.00 54.45 C ATOM 394 CG ASN A 24 9.110 -15.131 62.460 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.300 -15.287 62.186 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.540 -13.985 62.237 1.00 10.10 N ATOM 0 H ASN A 24 6.662 -15.486 61.274 1.00 53.33 H new ATOM 0 HA ASN A 24 6.397 -16.690 63.905 1.00 34.12 H new ATOM 0 HB2 ASN A 24 8.775 -16.621 63.976 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.323 -17.132 62.362 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.078 -13.217 61.836 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.554 -13.853 62.463 1.00 10.10 H new ATOM 403 N GLU A 25 7.313 -14.628 65.364 1.00 2.50 N ATOM 404 CA GLU A 25 7.249 -13.464 66.246 1.00 70.01 C ATOM 405 C GLU A 25 7.973 -12.213 65.717 1.00 23.41 C ATOM 406 O GLU A 25 7.527 -11.101 65.991 1.00 54.44 O ATOM 407 CB GLU A 25 7.837 -13.833 67.608 1.00 41.34 C ATOM 408 CG GLU A 25 6.967 -14.905 68.267 1.00 14.41 C ATOM 409 CD GLU A 25 7.505 -15.231 69.656 1.00 31.22 C ATOM 410 OE1 GLU A 25 8.585 -14.762 69.978 1.00 60.43 O ATOM 411 OE2 GLU A 25 6.829 -15.945 70.380 1.00 53.54 O ATOM 0 H GLU A 25 7.781 -15.441 65.764 1.00 2.50 H new ATOM 0 HA GLU A 25 6.194 -13.200 66.312 1.00 70.01 H new ATOM 0 HB2 GLU A 25 8.856 -14.200 67.488 1.00 41.34 H new ATOM 0 HB3 GLU A 25 7.889 -12.950 68.245 1.00 41.34 H new ATOM 0 HG2 GLU A 25 5.937 -14.555 68.340 1.00 14.41 H new ATOM 0 HG3 GLU A 25 6.956 -15.805 67.652 1.00 14.41 H new ATOM 418 N GLU A 26 9.088 -12.351 65.003 1.00 15.03 N ATOM 419 CA GLU A 26 9.782 -11.141 64.542 1.00 73.00 C ATOM 420 C GLU A 26 8.887 -10.288 63.633 1.00 60.10 C ATOM 421 O GLU A 26 8.873 -9.051 63.727 1.00 20.24 O ATOM 422 CB GLU A 26 11.057 -11.537 63.789 1.00 33.15 C ATOM 423 CG GLU A 26 11.869 -10.286 63.430 1.00 23.24 C ATOM 424 CD GLU A 26 13.084 -10.678 62.596 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.230 -11.857 62.317 1.00 33.33 O ATOM 426 OE2 GLU A 26 13.850 -9.794 62.249 1.00 64.52 O ATOM 0 H GLU A 26 9.517 -13.238 64.739 1.00 15.03 H new ATOM 0 HA GLU A 26 10.036 -10.543 65.417 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.659 -12.206 64.404 1.00 33.15 H new ATOM 0 HB3 GLU A 26 10.798 -12.084 62.883 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.246 -9.585 62.874 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.190 -9.777 64.339 1.00 23.24 H new ATOM 433 N GLN A 27 8.108 -10.946 62.785 1.00 53.11 N ATOM 434 CA GLN A 27 7.193 -10.228 61.908 1.00 10.33 C ATOM 435 C GLN A 27 6.172 -9.437 62.704 1.00 42.41 C ATOM 436 O GLN A 27 5.767 -8.346 62.302 1.00 34.43 O ATOM 437 CB GLN A 27 6.500 -11.200 60.956 1.00 64.43 C ATOM 438 CG GLN A 27 7.544 -11.802 60.014 1.00 31.30 C ATOM 439 CD GLN A 27 6.883 -12.777 59.052 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.713 -13.949 59.387 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.482 -12.360 57.881 1.00 5.41 N ATOM 0 H GLN A 27 8.090 -11.961 62.686 1.00 53.11 H new ATOM 0 HA GLN A 27 7.775 -9.518 61.321 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.002 -11.989 61.520 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.730 -10.682 60.384 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.041 -11.009 59.455 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.313 -12.315 60.592 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.626 -11.387 57.609 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.025 -13.007 57.238 1.00 5.41 H new ATOM 450 N ARG A 28 5.743 -9.996 63.830 1.00 62.14 N ATOM 451 CA ARG A 28 4.755 -9.322 64.648 1.00 4.15 C ATOM 452 C ARG A 28 5.278 -7.959 65.075 1.00 35.40 C ATOM 453 O ARG A 28 4.531 -6.981 65.129 1.00 32.24 O ATOM 454 CB ARG A 28 4.468 -10.160 65.894 1.00 51.12 C ATOM 455 CG ARG A 28 3.868 -11.504 65.482 1.00 62.14 C ATOM 456 CD ARG A 28 3.485 -12.286 66.736 1.00 71.02 C ATOM 457 NE ARG A 28 3.100 -13.649 66.389 1.00 31.13 N ATOM 458 CZ ARG A 28 3.067 -14.609 67.309 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.383 -14.337 68.546 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.718 -15.821 66.975 1.00 12.35 N ATOM 0 H ARG A 28 6.059 -10.897 64.188 1.00 62.14 H new ATOM 0 HA ARG A 28 3.841 -9.194 64.068 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.387 -10.318 66.458 1.00 51.12 H new ATOM 0 HB3 ARG A 28 3.779 -9.629 66.551 1.00 51.12 H new ATOM 0 HG2 ARG A 28 2.991 -11.347 64.854 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.587 -12.071 64.890 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.325 -12.305 67.431 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.660 -11.787 67.245 1.00 71.02 H new ATOM 0 HE ARG A 28 2.852 -13.870 65.425 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.655 -13.389 68.806 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.358 -15.072 69.252 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.470 -16.032 66.008 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.693 -16.557 67.681 1.00 12.35 H new ATOM 474 N ASN A 29 6.576 -7.902 65.364 1.00 24.15 N ATOM 475 CA ASN A 29 7.200 -6.652 65.769 1.00 60.44 C ATOM 476 C ASN A 29 7.031 -5.562 64.732 1.00 75.34 C ATOM 477 O ASN A 29 6.847 -4.395 65.079 1.00 70.51 O ATOM 478 CB ASN A 29 8.690 -6.861 66.041 1.00 73.24 C ATOM 479 CG ASN A 29 9.292 -5.579 66.611 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.044 -4.888 65.923 1.00 23.13 O ATOM 481 ND2 ASN A 29 8.969 -5.191 67.812 1.00 22.23 N ATOM 0 H ASN A 29 7.209 -8.701 65.325 1.00 24.15 H new ATOM 0 HA ASN A 29 6.696 -6.332 66.681 1.00 60.44 H new ATOM 0 HB2 ASN A 29 8.830 -7.683 66.742 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.203 -7.137 65.120 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.339 -4.315 68.182 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.346 -5.763 68.382 1.00 22.23 H new ATOM 488 N GLY A 30 7.132 -5.922 63.456 1.00 62.31 N ATOM 489 CA GLY A 30 7.022 -4.898 62.428 1.00 31.33 C ATOM 490 C GLY A 30 5.705 -4.130 62.526 1.00 73.22 C ATOM 491 O GLY A 30 5.694 -2.906 62.407 1.00 3.32 O ATOM 0 H GLY A 30 7.283 -6.873 63.120 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.856 -4.202 62.519 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.099 -5.361 61.444 1.00 31.33 H new ATOM 495 N PHE A 31 4.600 -4.833 62.779 1.00 73.50 N ATOM 496 CA PHE A 31 3.320 -4.146 62.923 1.00 73.42 C ATOM 497 C PHE A 31 3.275 -3.219 64.130 1.00 41.15 C ATOM 498 O PHE A 31 2.695 -2.135 64.064 1.00 74.33 O ATOM 499 CB PHE A 31 2.147 -5.133 62.991 1.00 34.44 C ATOM 500 CG PHE A 31 1.964 -5.803 61.652 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.268 -5.123 60.644 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.490 -7.075 61.403 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.094 -5.713 59.392 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.315 -7.666 60.146 1.00 64.45 C ATOM 505 CZ PHE A 31 1.617 -6.983 59.139 1.00 32.21 C ATOM 0 H PHE A 31 4.565 -5.847 62.885 1.00 73.50 H new ATOM 0 HA PHE A 31 3.219 -3.533 62.027 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.335 -5.882 63.760 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.234 -4.608 63.273 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.865 -4.140 60.837 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.029 -7.599 62.178 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.555 -5.187 58.618 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.718 -8.649 59.951 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.484 -7.439 58.169 1.00 32.21 H new ATOM 515 N ILE A 32 3.848 -3.658 65.248 1.00 5.31 N ATOM 516 CA ILE A 32 3.803 -2.847 66.458 1.00 13.12 C ATOM 517 C ILE A 32 4.472 -1.494 66.256 1.00 53.33 C ATOM 518 O ILE A 32 3.953 -0.470 66.697 1.00 22.52 O ATOM 519 CB ILE A 32 4.511 -3.583 67.604 1.00 3.21 C ATOM 520 CG1 ILE A 32 3.906 -4.984 67.831 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.365 -2.767 68.890 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.375 -4.932 67.865 1.00 12.55 C ATOM 0 H ILE A 32 4.337 -4.548 65.340 1.00 5.31 H new ATOM 0 HA ILE A 32 2.754 -2.681 66.702 1.00 13.12 H new ATOM 0 HB ILE A 32 5.561 -3.699 67.337 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.231 -5.656 67.037 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.279 -5.396 68.769 1.00 51.24 H new ATOM 0 HG21 ILE A 32 4.866 -3.285 69.708 1.00 2.52 H new ATOM 0 HG22 ILE A 32 4.817 -1.785 68.751 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.308 -2.649 69.128 1.00 2.52 H new ATOM 0 HD11 ILE A 32 1.980 -5.935 68.026 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.051 -4.280 68.676 1.00 12.55 H new ATOM 0 HD13 ILE A 32 2.003 -4.544 66.917 1.00 12.55 H new ATOM 534 N GLN A 33 5.631 -1.488 65.612 1.00 33.25 N ATOM 535 CA GLN A 33 6.337 -0.233 65.401 1.00 44.43 C ATOM 536 C GLN A 33 5.500 0.728 64.559 1.00 41.02 C ATOM 537 O GLN A 33 5.460 1.938 64.812 1.00 62.52 O ATOM 538 CB GLN A 33 7.661 -0.539 64.702 1.00 11.33 C ATOM 539 CG GLN A 33 8.517 -1.394 65.640 1.00 23.13 C ATOM 540 CD GLN A 33 9.834 -1.771 64.974 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.009 -1.557 63.774 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.755 -2.374 65.677 1.00 22.34 N ATOM 0 H GLN A 33 6.093 -2.316 65.235 1.00 33.25 H new ATOM 0 HA GLN A 33 6.522 0.249 66.361 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.482 -1.067 63.765 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.181 0.386 64.452 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.714 -0.846 66.561 1.00 23.13 H new ATOM 0 HG3 GLN A 33 7.972 -2.297 65.916 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.605 -2.549 66.671 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.624 -2.670 65.232 1.00 22.34 H new ATOM 551 N SER A 34 4.810 0.171 63.567 1.00 11.43 N ATOM 552 CA SER A 34 3.953 0.970 62.704 1.00 62.44 C ATOM 553 C SER A 34 2.853 1.647 63.501 1.00 44.14 C ATOM 554 O SER A 34 2.457 2.774 63.205 1.00 31.42 O ATOM 555 CB SER A 34 3.331 0.085 61.624 1.00 73.44 C ATOM 556 OG SER A 34 2.635 0.902 60.692 1.00 55.11 O ATOM 0 H SER A 34 4.829 -0.824 63.344 1.00 11.43 H new ATOM 0 HA SER A 34 4.567 1.741 62.239 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.107 -0.488 61.115 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.648 -0.635 62.076 1.00 73.44 H new ATOM 0 HG SER A 34 2.236 0.338 59.997 1.00 55.11 H new ATOM 562 N LEU A 35 2.342 0.934 64.501 1.00 61.32 N ATOM 563 CA LEU A 35 1.262 1.464 65.315 1.00 34.02 C ATOM 564 C LEU A 35 1.664 2.771 65.983 1.00 42.43 C ATOM 565 O LEU A 35 0.866 3.704 66.067 1.00 22.40 O ATOM 566 CB LEU A 35 0.907 0.423 66.391 1.00 22.42 C ATOM 567 CG LEU A 35 -0.295 0.869 67.243 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.594 0.764 66.441 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.394 -0.036 68.475 1.00 41.21 C ATOM 0 H LEU A 35 2.656 -0.001 64.762 1.00 61.32 H new ATOM 0 HA LEU A 35 0.403 1.666 64.676 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.680 -0.530 65.914 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.770 0.259 67.037 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.150 1.907 67.542 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.431 1.084 67.061 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.530 1.403 65.560 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.747 -0.269 66.130 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.243 0.272 69.085 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.532 -1.070 68.157 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.522 0.045 69.060 1.00 41.21 H new ATOM 581 N LYS A 36 2.900 2.836 66.459 1.00 14.21 N ATOM 582 CA LYS A 36 3.364 4.047 67.113 1.00 33.34 C ATOM 583 C LYS A 36 3.332 5.252 66.179 1.00 11.12 C ATOM 584 O LYS A 36 3.005 6.361 66.600 1.00 20.33 O ATOM 585 CB LYS A 36 4.792 3.840 67.623 1.00 73.11 C ATOM 586 CG LYS A 36 4.797 2.754 68.702 1.00 31.42 C ATOM 587 CD LYS A 36 6.202 2.626 69.293 1.00 4.15 C ATOM 588 CE LYS A 36 6.233 1.460 70.283 1.00 25.42 C ATOM 589 NZ LYS A 36 6.222 0.171 69.535 1.00 71.12 N ATOM 0 H LYS A 36 3.585 2.082 66.406 1.00 14.21 H new ATOM 0 HA LYS A 36 2.689 4.251 67.944 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.445 3.552 66.799 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.183 4.773 68.029 1.00 73.11 H new ATOM 0 HG2 LYS A 36 4.083 3.003 69.487 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.483 1.802 68.275 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.929 2.462 68.498 1.00 4.15 H new ATOM 0 HD3 LYS A 36 6.483 3.552 69.796 1.00 4.15 H new ATOM 0 HE2 LYS A 36 7.124 1.523 70.907 1.00 25.42 H new ATOM 0 HE3 LYS A 36 5.373 1.513 70.950 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 6.072 -0.615 70.200 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 5.454 0.183 68.834 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 7.132 0.044 69.048 1.00 71.12 H new ATOM 603 N ASP A 37 3.703 5.038 64.916 1.00 24.34 N ATOM 604 CA ASP A 37 3.736 6.146 63.961 1.00 34.10 C ATOM 605 C ASP A 37 2.372 6.809 63.743 1.00 0.00 C ATOM 606 O ASP A 37 2.280 8.033 63.653 1.00 4.30 O ATOM 607 CB ASP A 37 4.263 5.631 62.620 1.00 73.02 C ATOM 608 CG ASP A 37 5.726 5.224 62.756 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.323 5.565 63.764 1.00 72.31 O ATOM 610 OD2 ASP A 37 6.227 4.578 61.851 1.00 40.14 O ATOM 0 H ASP A 37 3.978 4.132 64.537 1.00 24.34 H new ATOM 0 HA ASP A 37 4.391 6.908 64.383 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.669 4.779 62.290 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.161 6.405 61.859 1.00 73.02 H new ATOM 615 N ASP A 38 1.315 5.998 63.652 1.00 14.53 N ATOM 616 CA ASP A 38 -0.044 6.520 63.437 1.00 52.01 C ATOM 617 C ASP A 38 -1.076 5.807 64.317 1.00 55.12 C ATOM 618 O ASP A 38 -1.811 4.962 63.806 1.00 54.45 O ATOM 619 CB ASP A 38 -0.421 6.343 61.966 1.00 64.33 C ATOM 620 CG ASP A 38 -0.117 4.918 61.512 1.00 75.33 C ATOM 621 OD1 ASP A 38 -0.878 4.029 61.856 1.00 43.15 O ATOM 622 OD2 ASP A 38 0.873 4.737 60.823 1.00 43.12 O ATOM 0 H ASP A 38 1.369 4.982 63.723 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.048 7.575 63.710 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -1.480 6.559 61.826 1.00 64.33 H new ATOM 0 HB3 ASP A 38 0.133 7.054 61.353 1.00 64.33 H new ATOM 627 N PRO A 39 -1.173 6.066 65.594 1.00 2.35 N ATOM 628 CA PRO A 39 -2.174 5.333 66.423 1.00 63.52 C ATOM 629 C PRO A 39 -3.613 5.506 65.906 1.00 2.21 C ATOM 630 O PRO A 39 -4.433 4.595 66.034 1.00 61.23 O ATOM 631 CB PRO A 39 -1.989 5.926 67.841 1.00 53.14 C ATOM 632 CG PRO A 39 -1.242 7.216 67.644 1.00 51.34 C ATOM 633 CD PRO A 39 -0.395 7.037 66.383 1.00 64.23 C ATOM 0 HA PRO A 39 -2.016 4.255 66.396 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.952 6.100 68.322 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.431 5.243 68.482 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.933 8.052 67.532 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.613 7.436 68.506 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.264 7.978 65.849 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.601 6.661 66.616 1.00 64.23 H new ATOM 641 N SER A 40 -3.915 6.660 65.309 1.00 4.33 N ATOM 642 CA SER A 40 -5.259 6.903 64.769 1.00 13.21 C ATOM 643 C SER A 40 -5.629 5.890 63.680 1.00 51.10 C ATOM 644 O SER A 40 -6.780 5.469 63.566 1.00 32.13 O ATOM 645 CB SER A 40 -5.335 8.317 64.191 1.00 51.14 C ATOM 646 OG SER A 40 -6.678 8.604 63.826 1.00 23.14 O ATOM 0 H SER A 40 -3.260 7.432 65.187 1.00 4.33 H new ATOM 0 HA SER A 40 -5.969 6.791 65.589 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.983 9.042 64.925 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.684 8.402 63.321 1.00 51.14 H new ATOM 0 HG SER A 40 -6.730 9.510 63.457 1.00 23.14 H new ATOM 652 N GLN A 41 -4.633 5.527 62.877 1.00 64.11 N ATOM 653 CA GLN A 41 -4.801 4.582 61.766 1.00 21.21 C ATOM 654 C GLN A 41 -4.623 3.132 62.169 1.00 63.34 C ATOM 655 O GLN A 41 -4.446 2.272 61.307 1.00 64.12 O ATOM 656 CB GLN A 41 -3.874 4.918 60.603 1.00 4.21 C ATOM 657 CG GLN A 41 -4.255 6.288 60.050 1.00 53.11 C ATOM 658 CD GLN A 41 -3.334 6.667 58.902 1.00 73.40 C ATOM 659 OE1 GLN A 41 -2.202 6.189 58.821 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.791 7.445 57.965 1.00 31.31 N ATOM 0 H GLN A 41 -3.681 5.879 62.975 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.837 4.696 61.446 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.836 4.921 60.936 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.956 4.160 59.824 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.289 6.274 59.706 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -4.191 7.037 60.839 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.730 7.837 58.040 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -3.211 7.663 57.155 1.00 31.31 H new ATOM 669 N SER A 42 -4.621 2.846 63.456 1.00 22.41 N ATOM 670 CA SER A 42 -4.398 1.476 63.878 1.00 32.10 C ATOM 671 C SER A 42 -5.434 0.563 63.253 1.00 23.14 C ATOM 672 O SER A 42 -5.141 -0.599 62.970 1.00 21.14 O ATOM 673 CB SER A 42 -4.526 1.385 65.396 1.00 2.01 C ATOM 674 OG SER A 42 -5.881 1.614 65.763 1.00 23.11 O ATOM 0 H SER A 42 -4.766 3.520 64.208 1.00 22.41 H new ATOM 0 HA SER A 42 -3.401 1.170 63.562 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.203 0.403 65.742 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.878 2.120 65.873 1.00 2.01 H new ATOM 0 HG SER A 42 -5.970 1.555 66.737 1.00 23.11 H new ATOM 680 N ALA A 43 -6.629 1.074 62.996 1.00 65.21 N ATOM 681 CA ALA A 43 -7.625 0.235 62.361 1.00 63.33 C ATOM 682 C ALA A 43 -7.166 -0.154 60.956 1.00 54.34 C ATOM 683 O ALA A 43 -7.298 -1.310 60.540 1.00 22.33 O ATOM 684 CB ALA A 43 -8.940 1.005 62.255 1.00 1.04 C ATOM 0 H ALA A 43 -6.922 2.028 63.208 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.763 -0.666 62.959 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.692 0.377 61.778 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.280 1.284 63.252 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.788 1.905 61.659 1.00 1.04 H new ATOM 690 N ASN A 44 -6.606 0.821 60.230 1.00 0.42 N ATOM 691 CA ASN A 44 -6.120 0.556 58.882 1.00 64.12 C ATOM 692 C ASN A 44 -5.027 -0.508 58.885 1.00 64.33 C ATOM 693 O ASN A 44 -4.964 -1.356 57.995 1.00 73.11 O ATOM 694 CB ASN A 44 -5.546 1.841 58.283 1.00 33.42 C ATOM 695 CG ASN A 44 -6.617 2.927 58.192 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.769 2.643 57.859 1.00 74.23 O ATOM 697 ND2 ASN A 44 -6.301 4.160 58.494 1.00 54.12 N ATOM 0 H ASN A 44 -6.482 1.781 60.550 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.961 0.196 58.289 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.716 2.193 58.896 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.145 1.636 57.290 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.010 4.892 58.455 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -5.346 4.389 58.769 1.00 54.12 H new ATOM 704 N LEU A 45 -4.163 -0.446 59.899 1.00 41.32 N ATOM 705 CA LEU A 45 -3.067 -1.401 60.018 1.00 63.54 C ATOM 706 C LEU A 45 -3.586 -2.812 60.206 1.00 61.15 C ATOM 707 O LEU A 45 -2.995 -3.777 59.722 1.00 54.24 O ATOM 708 CB LEU A 45 -2.169 -1.034 61.207 1.00 51.25 C ATOM 709 CG LEU A 45 -1.612 0.392 61.058 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.634 0.665 62.206 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.877 0.547 59.714 1.00 11.44 C ATOM 0 H LEU A 45 -4.202 0.251 60.643 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.491 -1.359 59.093 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.737 -1.111 62.134 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.345 -1.744 61.278 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.438 1.103 61.088 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.233 1.674 62.110 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.156 0.571 63.158 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.183 -0.055 62.167 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.490 1.562 59.626 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.050 -0.162 59.667 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.570 0.351 58.896 1.00 11.44 H new ATOM 723 N LEU A 46 -4.680 -2.926 60.946 1.00 71.41 N ATOM 724 CA LEU A 46 -5.250 -4.227 61.229 1.00 61.10 C ATOM 725 C LEU A 46 -5.619 -4.962 59.947 1.00 31.50 C ATOM 726 O LEU A 46 -5.408 -6.170 59.838 1.00 54.02 O ATOM 727 CB LEU A 46 -6.472 -4.035 62.135 1.00 60.53 C ATOM 728 CG LEU A 46 -7.069 -5.392 62.548 1.00 44.45 C ATOM 729 CD1 LEU A 46 -6.110 -6.136 63.487 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.398 -5.146 63.279 1.00 0.20 C ATOM 0 H LEU A 46 -5.183 -2.139 61.356 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.512 -4.846 61.739 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.186 -3.474 63.024 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.226 -3.445 61.615 1.00 60.53 H new ATOM 0 HG LEU A 46 -7.230 -5.998 61.657 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -6.547 -7.094 63.770 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -5.161 -6.306 62.978 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -5.939 -5.537 64.382 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.831 -6.101 63.577 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.219 -4.537 64.165 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -9.088 -4.626 62.614 1.00 0.20 H new ATOM 742 N ALA A 47 -6.152 -4.237 58.970 1.00 34.35 N ATOM 743 CA ALA A 47 -6.511 -4.868 57.705 1.00 53.05 C ATOM 744 C ALA A 47 -5.276 -5.390 56.966 1.00 12.35 C ATOM 745 O ALA A 47 -5.320 -6.440 56.326 1.00 23.24 O ATOM 746 CB ALA A 47 -7.247 -3.865 56.816 1.00 33.42 C ATOM 0 H ALA A 47 -6.342 -3.236 59.025 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.159 -5.716 57.928 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.513 -4.342 55.872 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.153 -3.528 57.320 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.601 -3.009 56.621 1.00 33.42 H new ATOM 752 N GLU A 48 -4.184 -4.632 57.049 1.00 4.11 N ATOM 753 CA GLU A 48 -2.941 -4.997 56.376 1.00 71.31 C ATOM 754 C GLU A 48 -2.332 -6.288 56.906 1.00 53.14 C ATOM 755 O GLU A 48 -1.694 -7.026 56.155 1.00 1.34 O ATOM 756 CB GLU A 48 -1.926 -3.864 56.529 1.00 1.10 C ATOM 757 CG GLU A 48 -2.437 -2.617 55.805 1.00 43.35 C ATOM 758 CD GLU A 48 -1.402 -1.501 55.895 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.443 -1.668 56.632 1.00 22.11 O ATOM 760 OE2 GLU A 48 -1.581 -0.497 55.227 1.00 1.25 O ATOM 0 H GLU A 48 -4.136 -3.760 57.577 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.186 -5.162 55.327 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.767 -3.645 57.585 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -0.963 -4.167 56.118 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.641 -2.851 54.760 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.377 -2.289 56.248 1.00 43.35 H new ATOM 767 N ALA A 49 -2.475 -6.541 58.204 1.00 33.23 N ATOM 768 CA ALA A 49 -1.862 -7.731 58.775 1.00 2.00 C ATOM 769 C ALA A 49 -2.427 -9.005 58.170 1.00 71.01 C ATOM 770 O ALA A 49 -1.683 -9.947 57.899 1.00 35.52 O ATOM 771 CB ALA A 49 -2.076 -7.750 60.288 1.00 23.43 C ATOM 0 H ALA A 49 -2.993 -5.957 58.861 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.797 -7.693 58.547 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.615 -8.643 60.709 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.622 -6.864 60.731 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.144 -7.757 60.504 1.00 23.43 H new ATOM 777 N LYS A 50 -3.730 -9.034 57.932 1.00 4.25 N ATOM 778 CA LYS A 50 -4.323 -10.212 57.329 1.00 23.31 C ATOM 779 C LYS A 50 -3.711 -10.471 55.958 1.00 72.12 C ATOM 780 O LYS A 50 -3.464 -11.615 55.575 1.00 75.31 O ATOM 781 CB LYS A 50 -5.837 -10.022 57.195 1.00 25.20 C ATOM 782 CG LYS A 50 -6.480 -11.317 56.688 1.00 15.54 C ATOM 783 CD LYS A 50 -7.983 -11.100 56.498 1.00 73.13 C ATOM 784 CE LYS A 50 -8.650 -12.429 56.141 1.00 33.33 C ATOM 785 NZ LYS A 50 -10.129 -12.249 56.098 1.00 30.21 N ATOM 0 H LYS A 50 -4.380 -8.276 58.141 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.124 -11.071 57.970 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.265 -9.746 58.159 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.051 -9.205 56.506 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.023 -11.618 55.745 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.305 -12.125 57.399 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.421 -10.695 57.410 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.159 -10.369 55.708 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.288 -12.782 55.175 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.387 -13.189 56.877 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.582 -13.153 55.855 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.467 -11.931 57.029 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.371 -11.537 55.380 1.00 30.21 H new ATOM 799 N LYS A 51 -3.500 -9.386 55.213 1.00 23.43 N ATOM 800 CA LYS A 51 -2.951 -9.482 53.865 1.00 54.50 C ATOM 801 C LYS A 51 -1.563 -10.125 53.827 1.00 75.32 C ATOM 802 O LYS A 51 -1.285 -10.952 52.959 1.00 61.01 O ATOM 803 CB LYS A 51 -2.871 -8.065 53.288 1.00 24.15 C ATOM 804 CG LYS A 51 -2.435 -8.100 51.824 1.00 5.50 C ATOM 805 CD LYS A 51 -2.311 -6.665 51.311 1.00 53.11 C ATOM 806 CE LYS A 51 -2.033 -6.682 49.812 1.00 31.35 C ATOM 807 NZ LYS A 51 -1.837 -5.289 49.323 1.00 54.42 N ATOM 0 H LYS A 51 -3.701 -8.435 55.521 1.00 23.43 H new ATOM 0 HA LYS A 51 -3.607 -10.124 53.277 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -3.843 -7.578 53.371 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.166 -7.470 53.868 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -1.481 -8.619 51.727 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.161 -8.652 51.227 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.229 -6.114 51.515 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -1.507 -6.149 51.835 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -1.145 -7.279 49.604 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -2.863 -7.150 49.283 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -1.648 -5.303 48.300 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -2.696 -4.732 49.508 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -1.031 -4.857 49.818 1.00 54.42 H new ATOM 821 N LEU A 52 -0.694 -9.747 54.762 1.00 14.24 N ATOM 822 CA LEU A 52 0.652 -10.314 54.791 1.00 55.12 C ATOM 823 C LEU A 52 0.603 -11.817 55.014 1.00 73.34 C ATOM 824 O LEU A 52 1.398 -12.572 54.451 1.00 73.02 O ATOM 825 CB LEU A 52 1.494 -9.637 55.883 1.00 71.21 C ATOM 826 CG LEU A 52 2.952 -10.146 55.837 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.668 -9.614 54.581 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.697 -9.652 57.084 1.00 45.20 C ATOM 0 H LEU A 52 -0.891 -9.065 55.495 1.00 14.24 H new ATOM 0 HA LEU A 52 1.120 -10.130 53.824 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.476 -8.556 55.746 1.00 71.21 H new ATOM 0 HB3 LEU A 52 1.062 -9.842 56.863 1.00 71.21 H new ATOM 0 HG LEU A 52 2.945 -11.236 55.807 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.694 -9.982 54.564 1.00 53.43 H new ATOM 0 HD12 LEU A 52 3.144 -9.959 53.690 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.674 -8.524 54.599 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.727 -10.008 57.057 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.690 -8.562 57.104 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.204 -10.034 57.978 1.00 45.20 H new ATOM 840 N ASN A 53 -0.326 -12.240 55.864 1.00 30.55 N ATOM 841 CA ASN A 53 -0.466 -13.649 56.193 1.00 12.22 C ATOM 842 C ASN A 53 -0.687 -14.507 54.957 1.00 20.35 C ATOM 843 O ASN A 53 -0.166 -15.623 54.866 1.00 22.15 O ATOM 844 CB ASN A 53 -1.638 -13.819 57.161 1.00 4.55 C ATOM 845 CG ASN A 53 -1.640 -15.225 57.738 1.00 21.40 C ATOM 846 OD1 ASN A 53 -0.910 -16.087 57.258 1.00 11.02 O ATOM 847 ND2 ASN A 53 -2.404 -15.503 58.756 1.00 12.51 N ATOM 0 H ASN A 53 -0.991 -11.627 56.336 1.00 30.55 H new ATOM 0 HA ASN A 53 0.462 -13.984 56.656 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.564 -13.088 57.966 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.578 -13.629 56.643 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -2.397 -16.441 59.158 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -3.009 -14.783 59.151 1.00 12.51 H new ATOM 854 N ASP A 54 -1.472 -13.996 54.017 1.00 50.01 N ATOM 855 CA ASP A 54 -1.749 -14.742 52.800 1.00 62.34 C ATOM 856 C ASP A 54 -0.477 -15.067 52.014 1.00 11.11 C ATOM 857 O ASP A 54 -0.359 -16.151 51.443 1.00 73.25 O ATOM 858 CB ASP A 54 -2.701 -13.943 51.911 1.00 11.40 C ATOM 859 CG ASP A 54 -3.170 -14.803 50.744 1.00 5.23 C ATOM 860 OD1 ASP A 54 -2.834 -15.977 50.726 1.00 12.01 O ATOM 861 OD2 ASP A 54 -3.856 -14.277 49.882 1.00 44.54 O ATOM 0 H ASP A 54 -1.921 -13.082 54.073 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.206 -15.686 53.096 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -3.559 -13.606 52.493 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.199 -13.050 51.537 1.00 11.40 H new