USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 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 Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.811! C(o=-7.8!,f=-0.81!) USER MOD Single : A 27 GLN : amide:sc= -0.155 X(o=-0.16,f=-0.63) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.22) USER MOD Single : A 34 SER OG : rot 80:sc= 0.178 USER MOD Single : A 36 LYS NZ :NH3+ -166:sc= -0.0188 (180deg=-0.279) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.535 F(o=-1.7,f=-0.53) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -164:sc= -0.242 (180deg=-0.844) USER MOD Single : A 53 ASN :FLIP amide:sc= -0.33 F(o=-1,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.719 -2.426 71.404 1.00 23.31 N ATOM 168 CA GLN A 11 -7.120 -3.578 72.062 1.00 35.21 C ATOM 169 C GLN A 11 -7.288 -4.831 71.211 1.00 31.32 C ATOM 170 O GLN A 11 -6.386 -5.664 71.129 1.00 14.42 O ATOM 171 CB GLN A 11 -7.774 -3.797 73.428 1.00 43.44 C ATOM 172 CG GLN A 11 -7.004 -4.873 74.197 1.00 25.43 C ATOM 173 CD GLN A 11 -7.627 -5.077 75.573 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.519 -4.325 75.969 1.00 45.33 O ATOM 175 NE2 GLN A 11 -7.208 -6.052 76.332 1.00 62.12 N ATOM 0 HA GLN A 11 -6.056 -3.383 72.194 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.780 -2.865 73.994 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.813 -4.100 73.301 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -7.018 -5.810 73.640 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.959 -4.580 74.302 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -6.469 -6.674 76.002 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -7.619 -6.193 77.255 1.00 62.12 H new ATOM 184 N ASN A 12 -8.446 -4.955 70.569 1.00 13.41 N ATOM 185 CA ASN A 12 -8.706 -6.109 69.722 1.00 72.10 C ATOM 186 C ASN A 12 -7.641 -6.249 68.646 1.00 64.04 C ATOM 187 O ASN A 12 -7.225 -7.359 68.313 1.00 71.12 O ATOM 188 CB ASN A 12 -10.074 -5.964 69.053 1.00 65.50 C ATOM 189 CG ASN A 12 -10.424 -7.241 68.297 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.367 -7.272 67.068 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.776 -8.304 68.962 1.00 22.34 N ATOM 0 H ASN A 12 -9.208 -4.279 70.619 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.689 -6.999 70.351 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.835 -5.757 69.805 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -10.064 -5.117 68.367 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -11.005 -9.164 68.464 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.823 -8.276 69.981 1.00 22.34 H new ATOM 198 N ALA A 13 -7.210 -5.120 68.095 1.00 31.21 N ATOM 199 CA ALA A 13 -6.205 -5.149 67.048 1.00 71.52 C ATOM 200 C ALA A 13 -4.883 -5.706 67.549 1.00 24.53 C ATOM 201 O ALA A 13 -4.183 -6.398 66.815 1.00 54.55 O ATOM 202 CB ALA A 13 -5.989 -3.735 66.500 1.00 63.24 C ATOM 0 H ALA A 13 -7.537 -4.189 68.353 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.568 -5.806 66.258 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.234 -3.761 65.714 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.926 -3.356 66.091 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.653 -3.080 67.304 1.00 63.24 H new ATOM 208 N PHE A 14 -4.534 -5.393 68.791 1.00 65.22 N ATOM 209 CA PHE A 14 -3.272 -5.870 69.336 1.00 35.44 C ATOM 210 C PHE A 14 -3.211 -7.396 69.310 1.00 4.41 C ATOM 211 O PHE A 14 -2.213 -7.977 68.883 1.00 71.43 O ATOM 212 CB PHE A 14 -3.125 -5.344 70.767 1.00 55.01 C ATOM 213 CG PHE A 14 -1.768 -5.695 71.328 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.666 -4.877 71.046 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.611 -6.826 72.137 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.593 -5.191 71.571 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.351 -7.138 72.665 1.00 42.42 C ATOM 218 CZ PHE A 14 0.750 -6.321 72.381 1.00 2.31 C ATOM 0 H PHE A 14 -5.093 -4.824 69.426 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.448 -5.501 68.725 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -3.260 -4.262 70.778 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.906 -5.769 71.398 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.788 -4.003 70.423 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.460 -7.458 72.354 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.443 -4.562 71.351 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.229 -8.009 73.291 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.721 -6.563 72.787 1.00 2.31 H new ATOM 228 N TRP A 15 -4.294 -8.041 69.738 1.00 12.23 N ATOM 229 CA TRP A 15 -4.358 -9.500 69.724 1.00 25.15 C ATOM 230 C TRP A 15 -4.221 -10.092 68.327 1.00 25.25 C ATOM 231 O TRP A 15 -3.623 -11.156 68.160 1.00 74.33 O ATOM 232 CB TRP A 15 -5.662 -9.989 70.366 1.00 34.13 C ATOM 233 CG TRP A 15 -5.606 -9.757 71.840 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.246 -8.776 72.513 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.870 -10.526 72.829 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.945 -8.893 73.860 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.100 -9.959 74.104 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.029 -11.654 72.740 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.517 -10.491 75.255 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.441 -12.191 73.898 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.685 -11.611 75.152 1.00 14.45 C ATOM 0 H TRP A 15 -5.132 -7.582 70.096 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.504 -9.847 70.306 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.513 -9.461 69.936 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.807 -11.049 70.159 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.886 -8.025 72.074 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.303 -8.269 74.583 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.836 -12.107 71.779 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.707 -10.041 76.218 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -2.798 -13.055 73.822 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.230 -12.029 76.038 1.00 14.45 H new ATOM 252 N GLU A 16 -4.803 -9.437 67.327 1.00 74.21 N ATOM 253 CA GLU A 16 -4.743 -9.982 65.976 1.00 41.10 C ATOM 254 C GLU A 16 -3.308 -10.060 65.480 1.00 51.32 C ATOM 255 O GLU A 16 -2.936 -11.010 64.788 1.00 41.00 O ATOM 256 CB GLU A 16 -5.564 -9.102 65.025 1.00 2.25 C ATOM 257 CG GLU A 16 -7.053 -9.150 65.396 1.00 70.52 C ATOM 258 CD GLU A 16 -7.606 -10.569 65.262 1.00 51.23 C ATOM 259 OE1 GLU A 16 -6.972 -11.375 64.601 1.00 0.43 O ATOM 260 OE2 GLU A 16 -8.657 -10.827 65.825 1.00 3.24 O ATOM 0 H GLU A 16 -5.307 -8.555 67.420 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.156 -10.990 65.998 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.205 -8.074 65.071 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.428 -9.441 63.998 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.188 -8.798 66.419 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.614 -8.475 64.750 1.00 70.52 H new ATOM 267 N ILE A 17 -2.491 -9.081 65.851 1.00 1.12 N ATOM 268 CA ILE A 17 -1.100 -9.107 65.434 1.00 74.12 C ATOM 269 C ILE A 17 -0.424 -10.355 65.990 1.00 52.43 C ATOM 270 O ILE A 17 0.334 -11.031 65.296 1.00 71.24 O ATOM 271 CB ILE A 17 -0.375 -7.845 65.941 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.093 -6.566 65.459 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.079 -7.836 65.435 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.432 -6.645 63.967 1.00 11.10 C ATOM 0 H ILE A 17 -2.760 -8.281 66.424 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.051 -9.127 64.345 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.385 -7.862 67.031 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -2.007 -6.421 66.034 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.459 -5.699 65.644 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.585 -6.941 65.797 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.598 -8.721 65.804 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.085 -7.840 64.345 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.937 -5.729 63.660 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.514 -6.764 63.391 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.087 -7.498 63.787 1.00 11.10 H new ATOM 286 N LEU A 18 -0.713 -10.654 67.254 1.00 13.32 N ATOM 287 CA LEU A 18 -0.143 -11.827 67.904 1.00 64.35 C ATOM 288 C LEU A 18 -0.595 -13.125 67.233 1.00 73.55 C ATOM 289 O LEU A 18 0.139 -14.113 67.193 1.00 1.11 O ATOM 290 CB LEU A 18 -0.611 -11.892 69.364 1.00 23.24 C ATOM 291 CG LEU A 18 -0.243 -10.614 70.135 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.613 -10.796 71.614 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.258 -10.309 70.003 1.00 62.50 C ATOM 0 H LEU A 18 -1.335 -10.102 67.845 1.00 13.32 H new ATOM 0 HA LEU A 18 0.940 -11.733 67.831 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.691 -12.037 69.394 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.159 -12.755 69.853 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.797 -9.774 69.715 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.355 -9.893 72.167 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.684 -10.981 71.701 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -0.064 -11.643 72.025 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.495 -9.400 70.557 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.835 -11.141 70.407 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.510 -10.169 68.952 1.00 62.50 H new ATOM 305 N HIS A 19 -1.852 -13.126 66.797 1.00 44.31 N ATOM 306 CA HIS A 19 -2.475 -14.319 66.225 1.00 21.24 C ATOM 307 C HIS A 19 -1.796 -14.903 64.979 1.00 30.12 C ATOM 308 O HIS A 19 -1.645 -16.112 64.898 1.00 12.43 O ATOM 309 CB HIS A 19 -3.932 -13.998 65.888 1.00 12.43 C ATOM 310 CG HIS A 19 -4.621 -15.243 65.395 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.844 -16.338 66.213 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.141 -15.578 64.169 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.472 -17.274 65.477 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.677 -16.861 64.224 1.00 31.43 N ATOM 0 H HIS A 19 -2.463 -12.310 66.829 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.375 -15.089 66.990 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.443 -13.612 66.770 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.977 -13.219 65.127 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.135 -14.943 63.296 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.773 -18.240 65.854 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.130 -17.376 63.469 1.00 31.43 H new ATOM 323 N LEU A 20 -1.414 -14.056 64.019 1.00 53.41 N ATOM 324 CA LEU A 20 -0.810 -14.529 62.746 1.00 33.53 C ATOM 325 C LEU A 20 0.055 -15.787 62.938 1.00 54.01 C ATOM 326 O LEU A 20 1.257 -15.672 63.180 1.00 31.14 O ATOM 327 CB LEU A 20 0.064 -13.414 62.145 1.00 25.23 C ATOM 328 CG LEU A 20 -0.621 -12.055 62.327 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.216 -10.954 61.666 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.014 -12.097 61.692 1.00 14.15 C ATOM 0 H LEU A 20 -1.507 -13.043 64.087 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.631 -14.784 62.076 1.00 33.53 H new ATOM 0 HB2 LEU A 20 1.041 -13.406 62.629 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.235 -13.606 61.086 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.713 -11.839 63.391 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.278 -9.992 61.800 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.204 -10.922 62.126 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.318 -11.164 60.601 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.502 -11.131 61.821 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.923 -12.318 60.629 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.610 -12.872 62.174 1.00 14.15 H new ATOM 342 N PRO A 21 -0.515 -16.993 62.881 1.00 5.43 N ATOM 343 CA PRO A 21 0.293 -18.230 63.126 1.00 4.55 C ATOM 344 C PRO A 21 1.346 -18.490 62.042 1.00 42.01 C ATOM 345 O PRO A 21 2.451 -18.950 62.327 1.00 40.55 O ATOM 346 CB PRO A 21 -0.762 -19.348 63.182 1.00 51.03 C ATOM 347 CG PRO A 21 -1.903 -18.853 62.348 1.00 52.01 C ATOM 348 CD PRO A 21 -1.919 -17.324 62.497 1.00 10.12 C ATOM 0 HA PRO A 21 0.883 -18.153 64.039 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.365 -20.284 62.790 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.078 -19.540 64.207 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.774 -19.140 61.304 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.845 -19.286 62.684 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.206 -16.834 61.567 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.629 -17.003 63.259 1.00 10.12 H new ATOM 356 N ASN A 22 0.973 -18.199 60.798 1.00 21.44 N ATOM 357 CA ASN A 22 1.860 -18.403 59.655 1.00 1.13 C ATOM 358 C ASN A 22 3.165 -17.619 59.758 1.00 54.44 C ATOM 359 O ASN A 22 4.198 -18.053 59.249 1.00 64.32 O ATOM 360 CB ASN A 22 1.155 -18.045 58.343 1.00 64.41 C ATOM 361 CG ASN A 22 -0.020 -18.987 58.088 1.00 1.31 C ATOM 362 OD1 ASN A 22 -0.122 -20.041 58.718 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.899 -18.686 57.166 1.00 41.12 N ATOM 0 H ASN A 22 0.058 -17.819 60.555 1.00 21.44 H new ATOM 0 HA ASN A 22 2.113 -19.463 59.663 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.800 -17.015 58.384 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.862 -18.105 57.516 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.670 -19.324 56.968 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.813 -17.813 56.645 1.00 41.12 H new ATOM 370 N LEU A 23 3.103 -16.430 60.356 1.00 72.44 N ATOM 371 CA LEU A 23 4.279 -15.558 60.439 1.00 24.15 C ATOM 372 C LEU A 23 5.074 -15.787 61.717 1.00 4.35 C ATOM 373 O LEU A 23 4.505 -16.025 62.783 1.00 20.33 O ATOM 374 CB LEU A 23 3.820 -14.098 60.389 1.00 62.31 C ATOM 375 CG LEU A 23 2.947 -13.853 59.148 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.609 -12.364 59.062 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.685 -14.281 57.870 1.00 50.21 C ATOM 0 H LEU A 23 2.261 -16.049 60.787 1.00 72.44 H new ATOM 0 HA LEU A 23 4.930 -15.792 59.597 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.257 -13.856 61.291 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.687 -13.438 60.367 1.00 62.31 H new ATOM 0 HG LEU A 23 2.035 -14.443 59.237 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.990 -12.182 58.184 1.00 2.41 H new ATOM 0 HD12 LEU A 23 2.067 -12.062 59.958 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.530 -11.786 58.983 1.00 2.41 H new ATOM 0 HD21 LEU A 23 3.049 -14.099 57.004 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.605 -13.706 57.771 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.925 -15.343 57.927 1.00 50.21 H new ATOM 389 N ASN A 24 6.403 -15.694 61.602 1.00 53.33 N ATOM 390 CA ASN A 24 7.272 -15.876 62.758 1.00 34.12 C ATOM 391 C ASN A 24 7.276 -14.600 63.592 1.00 21.20 C ATOM 392 O ASN A 24 6.688 -13.594 63.197 1.00 4.03 O ATOM 393 CB ASN A 24 8.700 -16.245 62.329 1.00 54.45 C ATOM 394 CG ASN A 24 9.417 -15.062 61.682 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.802 -13.925 61.525 1.00 52.10 O flip ATOM 396 ND2 ASN A 24 10.579 -15.186 61.295 1.00 10.10 N flip ATOM 0 H ASN A 24 6.891 -15.496 60.729 1.00 53.33 H new ATOM 0 HA ASN A 24 6.888 -16.701 63.358 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.265 -16.583 63.197 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.666 -17.078 61.627 1.00 54.45 H new ATOM 0 HD21 ASN A 24 11.065 -16.075 61.416 1.00 10.10 H new ATOM 0 HD22 ASN A 24 11.056 -14.400 60.853 1.00 10.10 H new ATOM 403 N GLU A 25 7.887 -14.657 64.761 1.00 2.50 N ATOM 404 CA GLU A 25 7.893 -13.508 65.656 1.00 70.01 C ATOM 405 C GLU A 25 8.586 -12.265 65.078 1.00 23.41 C ATOM 406 O GLU A 25 8.178 -11.150 65.387 1.00 54.44 O ATOM 407 CB GLU A 25 8.593 -13.894 66.966 1.00 41.34 C ATOM 408 CG GLU A 25 7.794 -14.974 67.712 1.00 14.41 C ATOM 409 CD GLU A 25 6.409 -14.463 68.101 1.00 31.22 C ATOM 410 OE1 GLU A 25 6.216 -13.257 68.099 1.00 53.54 O ATOM 411 OE2 GLU A 25 5.559 -15.286 68.397 1.00 60.43 O ATOM 0 H GLU A 25 8.382 -15.477 65.113 1.00 2.50 H new ATOM 0 HA GLU A 25 6.848 -13.241 65.815 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.597 -14.260 66.753 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.702 -13.013 67.599 1.00 41.34 H new ATOM 0 HG2 GLU A 25 7.695 -15.858 67.082 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.337 -15.279 68.607 1.00 14.41 H new ATOM 418 N GLU A 26 9.647 -12.410 64.286 1.00 15.03 N ATOM 419 CA GLU A 26 10.308 -11.198 63.792 1.00 73.00 C ATOM 420 C GLU A 26 9.371 -10.344 62.922 1.00 60.10 C ATOM 421 O GLU A 26 9.334 -9.113 63.058 1.00 20.24 O ATOM 422 CB GLU A 26 11.552 -11.588 62.985 1.00 33.15 C ATOM 423 CG GLU A 26 12.338 -10.332 62.584 1.00 23.24 C ATOM 424 CD GLU A 26 13.519 -10.718 61.702 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.665 -11.897 61.422 1.00 64.52 O ATOM 426 OE2 GLU A 26 14.261 -9.829 61.319 1.00 33.33 O ATOM 0 H GLU A 26 10.051 -13.297 63.985 1.00 15.03 H new ATOM 0 HA GLU A 26 10.593 -10.597 64.656 1.00 73.00 H new ATOM 0 HB2 GLU A 26 12.186 -12.249 63.576 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.257 -12.142 62.094 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.686 -9.639 62.051 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.693 -9.814 63.475 1.00 23.24 H new ATOM 433 N GLN A 27 8.574 -10.987 62.068 1.00 53.11 N ATOM 434 CA GLN A 27 7.626 -10.237 61.250 1.00 10.33 C ATOM 435 C GLN A 27 6.609 -9.523 62.119 1.00 42.41 C ATOM 436 O GLN A 27 6.175 -8.411 61.816 1.00 34.43 O ATOM 437 CB GLN A 27 6.911 -11.154 60.257 1.00 64.43 C ATOM 438 CG GLN A 27 7.918 -11.714 59.250 1.00 31.30 C ATOM 439 CD GLN A 27 7.201 -12.605 58.243 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.983 -13.786 58.506 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.801 -12.099 57.107 1.00 5.41 N ATOM 0 H GLN A 27 8.565 -11.997 61.927 1.00 53.11 H new ATOM 0 HA GLN A 27 8.192 -9.493 60.689 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.422 -11.970 60.789 1.00 64.43 H new ATOM 0 HB3 GLN A 27 6.130 -10.601 59.735 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.421 -10.897 58.733 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.688 -12.284 59.770 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.984 -11.119 56.893 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.306 -12.684 56.434 1.00 5.41 H new ATOM 450 N ARG A 28 6.220 -10.195 63.194 1.00 62.14 N ATOM 451 CA ARG A 28 5.233 -9.651 64.106 1.00 4.15 C ATOM 452 C ARG A 28 5.679 -8.300 64.657 1.00 35.40 C ATOM 453 O ARG A 28 4.880 -7.372 64.777 1.00 32.24 O ATOM 454 CB ARG A 28 5.045 -10.656 65.244 1.00 51.12 C ATOM 455 CG ARG A 28 3.928 -10.219 66.177 1.00 62.14 C ATOM 456 CD ARG A 28 3.861 -11.202 67.345 1.00 71.02 C ATOM 457 NE ARG A 28 3.564 -12.543 66.855 1.00 31.13 N ATOM 458 CZ ARG A 28 3.612 -13.597 67.663 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.941 -13.445 68.917 1.00 41.20 N ATOM 460 NH2 ARG A 28 3.331 -14.786 67.202 1.00 12.35 N ATOM 0 H ARG A 28 6.574 -11.116 63.452 1.00 62.14 H new ATOM 0 HA ARG A 28 4.292 -9.489 63.580 1.00 4.15 H new ATOM 0 HB2 ARG A 28 4.816 -11.639 64.832 1.00 51.12 H new ATOM 0 HB3 ARG A 28 5.975 -10.754 65.805 1.00 51.12 H new ATOM 0 HG2 ARG A 28 4.113 -9.209 66.542 1.00 62.14 H new ATOM 0 HG3 ARG A 28 2.977 -10.197 65.645 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.809 -11.205 67.883 1.00 71.02 H new ATOM 0 HD3 ARG A 28 3.094 -10.887 68.052 1.00 71.02 H new ATOM 0 HE ARG A 28 3.315 -12.674 65.875 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.161 -12.517 69.277 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.978 -14.255 69.536 1.00 41.20 H new ATOM 0 HH21 ARG A 28 3.075 -14.906 66.222 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.368 -15.595 67.822 1.00 12.35 H new ATOM 474 N ASN A 29 6.967 -8.195 64.974 1.00 24.15 N ATOM 475 CA ASN A 29 7.518 -6.949 65.494 1.00 60.44 C ATOM 476 C ASN A 29 7.323 -5.792 64.533 1.00 75.34 C ATOM 477 O ASN A 29 7.093 -4.661 64.960 1.00 70.51 O ATOM 478 CB ASN A 29 9.004 -7.102 65.808 1.00 73.24 C ATOM 479 CG ASN A 29 9.506 -5.854 66.526 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.219 -5.041 65.937 1.00 23.13 O ATOM 481 ND2 ASN A 29 9.149 -5.638 67.761 1.00 22.23 N ATOM 0 H ASN A 29 7.644 -8.952 64.880 1.00 24.15 H new ATOM 0 HA ASN A 29 6.972 -6.725 66.411 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.166 -7.982 66.431 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.567 -7.255 64.887 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.460 -4.794 68.242 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.558 -6.313 68.247 1.00 22.23 H new ATOM 488 N GLY A 30 7.464 -6.052 63.233 1.00 62.31 N ATOM 489 CA GLY A 30 7.345 -4.961 62.274 1.00 31.33 C ATOM 490 C GLY A 30 6.012 -4.232 62.412 1.00 73.22 C ATOM 491 O GLY A 30 5.973 -3.003 62.378 1.00 3.32 O ATOM 0 H GLY A 30 7.653 -6.971 62.834 1.00 62.31 H new ATOM 0 HA2 GLY A 30 8.163 -4.256 62.422 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.442 -5.354 61.262 1.00 31.33 H new ATOM 495 N PHE A 31 4.929 -4.975 62.623 1.00 73.50 N ATOM 496 CA PHE A 31 3.634 -4.334 62.822 1.00 73.42 C ATOM 497 C PHE A 31 3.605 -3.476 64.078 1.00 41.15 C ATOM 498 O PHE A 31 2.991 -2.410 64.094 1.00 74.33 O ATOM 499 CB PHE A 31 2.498 -5.360 62.865 1.00 34.44 C ATOM 500 CG PHE A 31 2.300 -5.964 61.497 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.498 -5.287 60.570 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.899 -7.181 61.148 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.292 -5.821 59.297 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.690 -7.717 59.869 1.00 64.45 C ATOM 505 CZ PHE A 31 1.885 -7.034 58.944 1.00 32.21 C ATOM 0 H PHE A 31 4.920 -5.994 62.660 1.00 73.50 H new ATOM 0 HA PHE A 31 3.482 -3.681 61.963 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.730 -6.142 63.587 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.577 -4.882 63.198 1.00 34.44 H new ATOM 0 HD1 PHE A 31 1.037 -4.349 60.841 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.519 -7.704 61.861 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.673 -5.295 58.585 1.00 24.35 H new ATOM 0 HE2 PHE A 31 3.149 -8.656 59.596 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.725 -7.447 57.959 1.00 32.21 H new ATOM 515 N ILE A 32 4.243 -3.957 65.142 1.00 5.31 N ATOM 516 CA ILE A 32 4.235 -3.219 66.395 1.00 13.12 C ATOM 517 C ILE A 32 4.837 -1.832 66.227 1.00 53.33 C ATOM 518 O ILE A 32 4.305 -0.855 66.755 1.00 22.52 O ATOM 519 CB ILE A 32 5.042 -3.982 67.455 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.512 -5.418 67.640 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.944 -3.241 68.788 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.986 -5.431 67.780 1.00 12.55 C ATOM 0 H ILE A 32 4.761 -4.836 65.161 1.00 5.31 H new ATOM 0 HA ILE A 32 3.197 -3.115 66.710 1.00 13.12 H new ATOM 0 HB ILE A 32 6.078 -4.038 67.120 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.807 -6.030 66.788 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.965 -5.865 68.525 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.515 -3.778 69.546 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.347 -2.234 68.675 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.900 -3.181 69.095 1.00 2.52 H new ATOM 0 HD11 ILE A 32 2.641 -6.457 67.909 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.695 -4.839 68.647 1.00 12.55 H new ATOM 0 HD13 ILE A 32 2.535 -5.007 66.883 1.00 12.55 H new ATOM 534 N GLN A 33 5.952 -1.738 65.508 1.00 33.25 N ATOM 535 CA GLN A 33 6.580 -0.433 65.327 1.00 44.43 C ATOM 536 C GLN A 33 5.631 0.524 64.603 1.00 41.02 C ATOM 537 O GLN A 33 5.555 1.722 64.913 1.00 62.52 O ATOM 538 CB GLN A 33 7.846 -0.587 64.475 1.00 11.33 C ATOM 539 CG GLN A 33 8.850 -1.527 65.156 1.00 23.13 C ATOM 540 CD GLN A 33 9.219 -1.027 66.545 1.00 61.31 C ATOM 541 OE1 GLN A 33 9.533 0.151 66.724 1.00 3.21 O ATOM 542 NE2 GLN A 33 9.220 -1.869 67.541 1.00 22.34 N ATOM 0 H GLN A 33 6.426 -2.520 65.055 1.00 33.25 H new ATOM 0 HA GLN A 33 6.825 -0.032 66.311 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.583 -0.979 63.492 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.304 0.389 64.317 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.424 -2.528 65.228 1.00 23.13 H new ATOM 0 HG3 GLN A 33 9.749 -1.607 64.545 1.00 23.13 H new ATOM 0 HE21 GLN A 33 8.959 -2.843 67.386 1.00 22.34 H new ATOM 0 HE22 GLN A 33 9.482 -1.554 68.475 1.00 22.34 H new ATOM 551 N SER A 34 4.906 -0.024 63.631 1.00 11.43 N ATOM 552 CA SER A 34 3.964 0.762 62.850 1.00 62.44 C ATOM 553 C SER A 34 2.873 1.376 63.711 1.00 44.14 C ATOM 554 O SER A 34 2.420 2.491 63.451 1.00 31.42 O ATOM 555 CB SER A 34 3.325 -0.118 61.777 1.00 73.44 C ATOM 556 OG SER A 34 4.347 -0.722 60.995 1.00 55.11 O ATOM 0 H SER A 34 4.955 -1.008 63.368 1.00 11.43 H new ATOM 0 HA SER A 34 4.523 1.577 62.391 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.705 -0.885 62.241 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.671 0.480 61.142 1.00 73.44 H new ATOM 0 HG SER A 34 4.717 -1.490 61.478 1.00 55.11 H new ATOM 562 N LEU A 35 2.425 0.630 64.715 1.00 61.32 N ATOM 563 CA LEU A 35 1.355 1.121 65.566 1.00 34.02 C ATOM 564 C LEU A 35 1.737 2.431 66.242 1.00 42.43 C ATOM 565 O LEU A 35 0.913 3.339 66.354 1.00 22.40 O ATOM 566 CB LEU A 35 1.041 0.055 66.630 1.00 22.42 C ATOM 567 CG LEU A 35 -0.150 0.471 67.515 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.464 0.367 66.735 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.216 -0.464 68.725 1.00 41.21 C ATOM 0 H LEU A 35 2.779 -0.296 64.954 1.00 61.32 H new ATOM 0 HA LEU A 35 0.477 1.312 64.950 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.818 -0.893 66.141 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.920 -0.107 67.254 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.010 1.504 67.834 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.293 0.665 67.377 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.424 1.024 65.866 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.611 -0.662 66.406 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.055 -0.179 69.359 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.350 -1.491 68.385 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.711 -0.389 69.294 1.00 41.21 H new ATOM 581 N LYS A 36 2.981 2.529 66.692 1.00 14.21 N ATOM 582 CA LYS A 36 3.422 3.748 67.349 1.00 33.34 C ATOM 583 C LYS A 36 3.343 4.964 66.433 1.00 11.12 C ATOM 584 O LYS A 36 3.006 6.062 66.878 1.00 20.33 O ATOM 585 CB LYS A 36 4.858 3.581 67.845 1.00 73.11 C ATOM 586 CG LYS A 36 4.905 2.495 68.921 1.00 31.42 C ATOM 587 CD LYS A 36 6.318 2.410 69.501 1.00 4.15 C ATOM 588 CE LYS A 36 6.397 1.245 70.489 1.00 25.42 C ATOM 589 NZ LYS A 36 5.534 1.535 71.669 1.00 71.12 N ATOM 0 H LYS A 36 3.687 1.797 66.616 1.00 14.21 H new ATOM 0 HA LYS A 36 2.749 3.921 68.188 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.512 3.313 67.015 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.226 4.524 68.249 1.00 73.11 H new ATOM 0 HG2 LYS A 36 4.189 2.721 69.712 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.617 1.534 68.495 1.00 31.42 H new ATOM 0 HD2 LYS A 36 7.043 2.270 68.699 1.00 4.15 H new ATOM 0 HD3 LYS A 36 6.573 3.344 70.003 1.00 4.15 H new ATOM 0 HE2 LYS A 36 6.074 0.323 70.007 1.00 25.42 H new ATOM 0 HE3 LYS A 36 7.428 1.094 70.808 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 5.763 0.873 72.438 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 5.701 2.510 71.990 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 4.535 1.425 71.404 1.00 71.12 H new ATOM 603 N ASP A 37 3.694 4.779 65.158 1.00 24.34 N ATOM 604 CA ASP A 37 3.690 5.909 64.228 1.00 34.10 C ATOM 605 C ASP A 37 2.318 6.571 64.068 1.00 0.00 C ATOM 606 O ASP A 37 2.217 7.797 64.017 1.00 4.30 O ATOM 607 CB ASP A 37 4.168 5.428 62.858 1.00 73.02 C ATOM 608 CG ASP A 37 4.391 6.620 61.934 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.272 7.740 62.405 1.00 40.14 O ATOM 610 OD2 ASP A 37 4.675 6.397 60.769 1.00 72.31 O ATOM 0 H ASP A 37 3.977 3.885 64.755 1.00 24.34 H new ATOM 0 HA ASP A 37 4.357 6.662 64.648 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.094 4.862 62.965 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.431 4.753 62.423 1.00 73.02 H new ATOM 615 N ASP A 38 1.263 5.758 63.983 1.00 14.53 N ATOM 616 CA ASP A 38 -0.104 6.278 63.822 1.00 52.01 C ATOM 617 C ASP A 38 -1.103 5.528 64.704 1.00 55.12 C ATOM 618 O ASP A 38 -1.847 4.697 64.183 1.00 54.45 O ATOM 619 CB ASP A 38 -0.521 6.147 62.359 1.00 64.33 C ATOM 620 CG ASP A 38 -0.406 4.693 61.913 1.00 75.33 C ATOM 621 OD1 ASP A 38 -0.024 3.872 62.729 1.00 43.15 O ATOM 622 OD2 ASP A 38 -0.701 4.423 60.760 1.00 43.12 O ATOM 0 H ASP A 38 1.324 4.741 64.022 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.107 7.324 64.128 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -1.546 6.495 62.232 1.00 64.33 H new ATOM 0 HB3 ASP A 38 0.110 6.779 61.734 1.00 64.33 H new ATOM 627 N PRO A 39 -1.162 5.739 65.994 1.00 2.35 N ATOM 628 CA PRO A 39 -2.131 4.970 66.828 1.00 63.52 C ATOM 629 C PRO A 39 -3.589 5.149 66.368 1.00 2.21 C ATOM 630 O PRO A 39 -4.393 4.224 66.481 1.00 61.23 O ATOM 631 CB PRO A 39 -1.903 5.511 68.259 1.00 53.14 C ATOM 632 CG PRO A 39 -1.170 6.812 68.087 1.00 51.34 C ATOM 633 CD PRO A 39 -0.364 6.685 66.793 1.00 64.23 C ATOM 0 HA PRO A 39 -1.966 3.895 66.754 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.850 5.660 68.777 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.321 4.809 68.855 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.869 7.647 68.029 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.514 7.004 68.936 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.255 7.646 66.290 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.641 6.307 66.980 1.00 64.23 H new ATOM 641 N SER A 40 -3.926 6.326 65.833 1.00 4.33 N ATOM 642 CA SER A 40 -5.290 6.570 65.350 1.00 13.21 C ATOM 643 C SER A 40 -5.674 5.598 64.231 1.00 51.10 C ATOM 644 O SER A 40 -6.819 5.156 64.129 1.00 32.13 O ATOM 645 CB SER A 40 -5.406 8.004 64.837 1.00 51.14 C ATOM 646 OG SER A 40 -4.997 8.904 65.859 1.00 23.14 O ATOM 0 H SER A 40 -3.286 7.113 65.724 1.00 4.33 H new ATOM 0 HA SER A 40 -5.973 6.414 66.185 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.786 8.136 63.951 1.00 51.14 H new ATOM 0 HB3 SER A 40 -6.434 8.214 64.541 1.00 51.14 H new ATOM 0 HG SER A 40 -5.069 9.825 65.532 1.00 23.14 H new ATOM 652 N GLN A 41 -4.692 5.293 63.388 1.00 64.11 N ATOM 653 CA GLN A 41 -4.863 4.393 62.242 1.00 21.21 C ATOM 654 C GLN A 41 -4.639 2.932 62.575 1.00 63.34 C ATOM 655 O GLN A 41 -4.463 2.118 61.669 1.00 64.12 O ATOM 656 CB GLN A 41 -3.975 4.808 61.075 1.00 4.21 C ATOM 657 CG GLN A 41 -4.408 6.189 60.592 1.00 53.11 C ATOM 658 CD GLN A 41 -3.527 6.646 59.442 1.00 73.40 C ATOM 659 OE1 GLN A 41 -2.385 6.204 59.313 1.00 23.22 O ATOM 660 NE2 GLN A 41 -4.026 7.453 58.551 1.00 31.31 N ATOM 0 H GLN A 41 -3.746 5.664 63.478 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.909 4.490 61.952 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.930 4.827 61.385 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -4.054 4.083 60.265 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.449 6.160 60.272 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -4.347 6.904 61.412 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.973 7.815 58.664 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -3.470 7.723 57.739 1.00 31.31 H new ATOM 669 N SER A 42 -4.597 2.588 63.847 1.00 22.41 N ATOM 670 CA SER A 42 -4.329 1.205 64.197 1.00 32.10 C ATOM 671 C SER A 42 -5.358 0.297 63.552 1.00 23.14 C ATOM 672 O SER A 42 -5.046 -0.844 63.211 1.00 21.14 O ATOM 673 CB SER A 42 -4.404 1.035 65.713 1.00 2.01 C ATOM 674 OG SER A 42 -5.750 1.214 66.135 1.00 23.11 O ATOM 0 H SER A 42 -4.740 3.222 64.633 1.00 22.41 H new ATOM 0 HA SER A 42 -3.333 0.940 63.841 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.049 0.045 65.998 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.756 1.760 66.205 1.00 2.01 H new ATOM 0 HG SER A 42 -5.805 1.105 67.107 1.00 23.11 H new ATOM 680 N ALA A 43 -6.570 0.791 63.341 1.00 65.21 N ATOM 681 CA ALA A 43 -7.560 -0.042 62.685 1.00 63.33 C ATOM 682 C ALA A 43 -7.110 -0.361 61.260 1.00 54.34 C ATOM 683 O ALA A 43 -7.222 -1.500 60.798 1.00 22.33 O ATOM 684 CB ALA A 43 -8.892 0.704 62.628 1.00 1.04 C ATOM 0 H ALA A 43 -6.881 1.726 63.603 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.674 -0.969 63.247 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.638 0.080 62.135 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.223 0.935 63.640 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.767 1.630 62.067 1.00 1.04 H new ATOM 690 N ASN A 44 -6.573 0.650 60.569 1.00 0.42 N ATOM 691 CA ASN A 44 -6.088 0.443 59.210 1.00 64.12 C ATOM 692 C ASN A 44 -4.981 -0.604 59.181 1.00 64.33 C ATOM 693 O ASN A 44 -4.901 -1.421 58.265 1.00 73.11 O ATOM 694 CB ASN A 44 -5.551 1.759 58.648 1.00 33.42 C ATOM 695 CG ASN A 44 -6.655 2.814 58.596 1.00 41.31 C ATOM 696 OD1 ASN A 44 -6.377 4.047 58.933 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.800 2.505 58.264 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.466 1.600 60.924 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.920 0.090 58.601 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.729 2.116 59.268 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.149 1.596 57.648 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -8.013 1.542 58.002 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.535 3.212 58.251 1.00 54.12 H new ATOM 704 N LEU A 45 -4.132 -0.564 60.208 1.00 41.32 N ATOM 705 CA LEU A 45 -3.026 -1.508 60.318 1.00 63.54 C ATOM 706 C LEU A 45 -3.539 -2.929 60.446 1.00 61.15 C ATOM 707 O LEU A 45 -2.920 -3.875 59.960 1.00 54.24 O ATOM 708 CB LEU A 45 -2.160 -1.177 61.542 1.00 51.25 C ATOM 709 CG LEU A 45 -1.614 0.258 61.460 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.669 0.496 62.643 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.845 0.469 60.142 1.00 11.44 C ATOM 0 H LEU A 45 -4.190 0.110 60.971 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.427 -1.424 59.411 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.750 -1.294 62.451 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.331 -1.882 61.607 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.447 0.960 61.493 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.275 1.511 62.596 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.214 0.362 63.577 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.156 -0.215 62.599 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.466 1.490 60.101 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.010 -0.230 60.092 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.514 0.297 59.299 1.00 11.44 H new ATOM 723 N LEU A 46 -4.659 -3.072 61.142 1.00 71.41 N ATOM 724 CA LEU A 46 -5.226 -4.387 61.374 1.00 61.10 C ATOM 725 C LEU A 46 -5.515 -5.076 60.046 1.00 31.50 C ATOM 726 O LEU A 46 -5.277 -6.274 59.893 1.00 54.02 O ATOM 727 CB LEU A 46 -6.531 -4.191 62.165 1.00 60.53 C ATOM 728 CG LEU A 46 -7.090 -5.538 62.703 1.00 44.45 C ATOM 729 CD1 LEU A 46 -7.983 -5.287 63.938 1.00 64.30 C ATOM 730 CD2 LEU A 46 -7.931 -6.263 61.629 1.00 0.20 C ATOM 0 H LEU A 46 -5.186 -2.300 61.551 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.529 -5.013 61.931 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.351 -3.513 63.000 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.276 -3.718 61.525 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.238 -6.163 62.973 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.369 -6.237 64.307 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.396 -4.806 64.720 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -8.815 -4.640 63.660 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.308 -7.202 62.035 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.770 -5.631 61.336 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.309 -6.468 60.757 1.00 0.20 H new ATOM 742 N ALA A 47 -6.012 -4.310 59.078 1.00 34.35 N ATOM 743 CA ALA A 47 -6.315 -4.877 57.767 1.00 53.05 C ATOM 744 C ALA A 47 -5.070 -5.358 57.015 1.00 12.35 C ATOM 745 O ALA A 47 -5.107 -6.385 56.338 1.00 23.24 O ATOM 746 CB ALA A 47 -7.041 -3.834 56.917 1.00 33.42 C ATOM 0 H ALA A 47 -6.210 -3.314 59.173 1.00 34.35 H new ATOM 0 HA ALA A 47 -6.944 -5.750 57.939 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.268 -4.256 55.938 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -7.969 -3.544 57.411 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.405 -2.957 56.795 1.00 33.42 H new ATOM 752 N GLU A 48 -3.978 -4.598 57.114 1.00 4.11 N ATOM 753 CA GLU A 48 -2.749 -4.952 56.410 1.00 71.31 C ATOM 754 C GLU A 48 -2.133 -6.255 56.897 1.00 53.14 C ATOM 755 O GLU A 48 -1.526 -6.988 56.116 1.00 1.34 O ATOM 756 CB GLU A 48 -1.725 -3.827 56.569 1.00 1.10 C ATOM 757 CG GLU A 48 -2.241 -2.563 55.879 1.00 43.35 C ATOM 758 CD GLU A 48 -1.197 -1.455 55.975 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.228 -1.642 56.691 1.00 22.11 O ATOM 760 OE2 GLU A 48 -1.382 -0.435 55.330 1.00 1.25 O ATOM 0 H GLU A 48 -3.921 -3.744 57.668 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.018 -5.092 55.363 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.547 -3.630 57.626 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -0.771 -4.126 56.136 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.464 -2.775 54.833 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.172 -2.239 56.344 1.00 43.35 H new ATOM 767 N ALA A 49 -2.239 -6.526 58.194 1.00 33.23 N ATOM 768 CA ALA A 49 -1.624 -7.730 58.731 1.00 2.00 C ATOM 769 C ALA A 49 -2.233 -9.000 58.159 1.00 71.01 C ATOM 770 O ALA A 49 -1.514 -9.949 57.847 1.00 35.52 O ATOM 771 CB ALA A 49 -1.769 -7.739 60.253 1.00 23.43 C ATOM 0 H ALA A 49 -2.730 -5.946 58.874 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.572 -7.714 58.445 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.309 -8.641 60.657 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.276 -6.861 60.671 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.826 -7.721 60.518 1.00 23.43 H new ATOM 777 N LYS A 50 -3.549 -9.023 58.009 1.00 4.25 N ATOM 778 CA LYS A 50 -4.194 -10.203 57.456 1.00 23.31 C ATOM 779 C LYS A 50 -3.705 -10.492 56.043 1.00 72.12 C ATOM 780 O LYS A 50 -3.554 -11.649 55.652 1.00 75.31 O ATOM 781 CB LYS A 50 -5.713 -10.023 57.455 1.00 25.20 C ATOM 782 CG LYS A 50 -6.205 -9.883 58.898 1.00 15.54 C ATOM 783 CD LYS A 50 -7.737 -9.939 58.934 1.00 73.13 C ATOM 784 CE LYS A 50 -8.323 -8.729 58.200 1.00 33.33 C ATOM 785 NZ LYS A 50 -9.739 -8.533 58.623 1.00 30.21 N ATOM 0 H LYS A 50 -4.178 -8.258 58.256 1.00 4.25 H new ATOM 0 HA LYS A 50 -3.932 -11.053 58.086 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -5.986 -9.140 56.878 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.192 -10.877 56.976 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -5.789 -10.681 59.513 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -5.857 -8.941 59.321 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.086 -10.861 58.469 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.084 -9.951 59.967 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -7.738 -7.836 58.422 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.272 -8.883 57.122 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.139 -7.712 58.126 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.292 -9.382 58.389 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -9.775 -8.368 59.649 1.00 30.21 H new ATOM 799 N LYS A 51 -3.489 -9.428 55.270 1.00 23.43 N ATOM 800 CA LYS A 51 -3.052 -9.589 53.889 1.00 54.50 C ATOM 801 C LYS A 51 -1.717 -10.322 53.776 1.00 75.32 C ATOM 802 O LYS A 51 -1.557 -11.199 52.927 1.00 61.01 O ATOM 803 CB LYS A 51 -2.924 -8.196 53.264 1.00 24.15 C ATOM 804 CG LYS A 51 -2.604 -8.303 51.772 1.00 5.50 C ATOM 805 CD LYS A 51 -2.422 -6.894 51.205 1.00 53.11 C ATOM 806 CE LYS A 51 -2.267 -6.968 49.685 1.00 31.35 C ATOM 807 NZ LYS A 51 -1.492 -8.188 49.322 1.00 54.42 N ATOM 0 H LYS A 51 -3.608 -8.461 55.573 1.00 23.43 H new ATOM 0 HA LYS A 51 -3.791 -10.195 53.366 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -3.852 -7.642 53.404 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.139 -7.635 53.771 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -1.698 -8.890 51.621 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.409 -8.819 51.249 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.280 -6.274 51.463 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -1.544 -6.424 51.648 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -3.248 -6.993 49.210 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -1.757 -6.078 49.317 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -1.154 -8.106 48.342 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -0.678 -8.285 49.962 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -2.102 -9.026 49.409 1.00 54.42 H new ATOM 821 N LEU A 52 -0.762 -9.972 54.635 1.00 14.24 N ATOM 822 CA LEU A 52 0.540 -10.630 54.600 1.00 55.12 C ATOM 823 C LEU A 52 0.406 -12.115 54.902 1.00 73.34 C ATOM 824 O LEU A 52 1.109 -12.948 54.330 1.00 73.02 O ATOM 825 CB LEU A 52 1.505 -9.966 55.595 1.00 71.21 C ATOM 826 CG LEU A 52 2.917 -10.581 55.477 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.574 -10.165 54.147 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.786 -10.081 56.640 1.00 45.20 C ATOM 0 H LEU A 52 -0.862 -9.251 55.350 1.00 14.24 H new ATOM 0 HA LEU A 52 0.947 -10.522 53.595 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.552 -8.894 55.403 1.00 71.21 H new ATOM 0 HB3 LEU A 52 1.131 -10.092 56.611 1.00 71.21 H new ATOM 0 HG LEU A 52 2.831 -11.667 55.509 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.568 -10.606 54.079 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.964 -10.515 53.315 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.655 -9.079 54.105 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.784 -10.513 56.561 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.857 -8.994 56.600 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.335 -10.381 57.586 1.00 45.20 H new ATOM 840 N ASN A 53 -0.485 -12.428 55.836 1.00 30.55 N ATOM 841 CA ASN A 53 -0.693 -13.805 56.255 1.00 12.22 C ATOM 842 C ASN A 53 -1.059 -14.710 55.085 1.00 20.35 C ATOM 843 O ASN A 53 -0.619 -15.858 55.018 1.00 22.15 O ATOM 844 CB ASN A 53 -1.821 -13.842 57.290 1.00 4.55 C ATOM 845 CG ASN A 53 -1.952 -15.237 57.890 1.00 21.40 C ATOM 846 OD1 ASN A 53 -1.094 -15.633 58.788 1.00 11.02 O flip ATOM 847 ND2 ASN A 53 -2.872 -15.979 57.544 1.00 12.51 N flip ATOM 0 H ASN A 53 -1.073 -11.746 56.316 1.00 30.55 H new ATOM 0 HA ASN A 53 0.241 -14.173 56.681 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.621 -13.118 58.080 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.761 -13.552 56.822 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -3.542 -15.667 56.841 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.964 -16.906 57.960 1.00 12.51 H new ATOM 854 N ASP A 54 -1.886 -14.200 54.179 1.00 50.01 N ATOM 855 CA ASP A 54 -2.313 -14.999 53.039 1.00 62.34 C ATOM 856 C ASP A 54 -1.144 -15.475 52.180 1.00 11.11 C ATOM 857 O ASP A 54 -1.154 -16.605 51.692 1.00 73.25 O ATOM 858 CB ASP A 54 -3.274 -14.182 52.173 1.00 11.40 C ATOM 859 CG ASP A 54 -3.898 -15.072 51.102 1.00 5.23 C ATOM 860 OD1 ASP A 54 -3.647 -16.265 51.132 1.00 12.01 O ATOM 861 OD2 ASP A 54 -4.615 -14.546 50.267 1.00 44.54 O ATOM 0 H ASP A 54 -2.268 -13.255 54.210 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.808 -15.885 53.436 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.055 -13.746 52.795 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.740 -13.355 51.704 1.00 11.40 H new