USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 ASN :FLIP amide:sc= 1.01 F(o=-1.8,f=0.39) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -0.611! F(o=-2.4,f=0.39!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.5!) 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=-1.4!) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.762! C(o=-8.5!,f=-0.76!) USER MOD Single : A 27 GLN : amide:sc= -0.124 K(o=-0.12,f=-0.86) USER MOD Single : A 34 SER OG : rot 81:sc= 0.406 USER MOD Single : A 36 LYS NZ :NH3+ 162:sc= -0.111 (180deg=-0.743) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00309 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.428 F(o=-2.2,f=-0.43) 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 Single : A 53 ASN :FLIP amide:sc= -0.337 F(o=-1,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.170 -2.567 71.288 1.00 23.31 N ATOM 168 CA GLN A 11 -6.594 -3.764 71.884 1.00 35.21 C ATOM 169 C GLN A 11 -6.894 -4.989 71.029 1.00 31.32 C ATOM 170 O GLN A 11 -6.050 -5.875 70.887 1.00 14.42 O ATOM 171 CB GLN A 11 -7.161 -3.975 73.290 1.00 43.44 C ATOM 172 CG GLN A 11 -6.400 -5.108 73.982 1.00 25.43 C ATOM 173 CD GLN A 11 -6.935 -5.309 75.396 1.00 5.02 C ATOM 174 OE1 GLN A 11 -7.750 -4.518 75.870 1.00 45.33 O ATOM 175 NE2 GLN A 11 -6.525 -6.329 76.099 1.00 62.12 N ATOM 0 HA GLN A 11 -5.514 -3.630 71.942 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.074 -3.057 73.870 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.222 -4.217 73.233 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.505 -6.030 73.410 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.336 -4.874 74.017 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -5.849 -6.983 75.703 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -6.880 -6.473 77.044 1.00 62.12 H new ATOM 184 N ASN A 12 -8.094 -5.037 70.461 1.00 13.41 N ATOM 185 CA ASN A 12 -8.471 -6.168 69.624 1.00 72.10 C ATOM 186 C ASN A 12 -7.470 -6.366 68.493 1.00 64.04 C ATOM 187 O ASN A 12 -7.132 -7.496 68.143 1.00 71.12 O ATOM 188 CB ASN A 12 -9.861 -5.931 69.030 1.00 65.50 C ATOM 189 CG ASN A 12 -10.334 -7.178 68.292 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.339 -7.207 67.061 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.728 -8.218 68.970 1.00 22.34 N ATOM 0 H ASN A 12 -8.811 -4.319 70.562 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.479 -7.063 70.245 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.566 -5.679 69.822 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.833 -5.083 68.346 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -11.041 -9.057 68.481 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.724 -8.194 69.990 1.00 22.34 H new ATOM 198 N ALA A 13 -6.999 -5.262 67.922 1.00 31.21 N ATOM 199 CA ALA A 13 -6.037 -5.344 66.831 1.00 71.52 C ATOM 200 C ALA A 13 -4.734 -5.979 67.293 1.00 24.53 C ATOM 201 O ALA A 13 -4.082 -6.700 66.537 1.00 54.55 O ATOM 202 CB ALA A 13 -5.762 -3.942 66.275 1.00 63.24 C ATOM 0 H ALA A 13 -7.263 -4.314 68.192 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.463 -5.972 66.048 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.042 -4.009 65.459 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.691 -3.509 65.904 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.357 -3.310 67.065 1.00 63.24 H new ATOM 208 N PHE A 14 -4.348 -5.699 68.533 1.00 65.22 N ATOM 209 CA PHE A 14 -3.107 -6.247 69.061 1.00 35.44 C ATOM 210 C PHE A 14 -3.133 -7.773 69.017 1.00 4.41 C ATOM 211 O PHE A 14 -2.171 -8.408 68.583 1.00 71.43 O ATOM 212 CB PHE A 14 -2.925 -5.748 70.498 1.00 55.01 C ATOM 213 CG PHE A 14 -1.584 -6.177 71.044 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.445 -5.412 70.770 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.482 -7.329 71.832 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.798 -5.798 71.282 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.238 -7.713 72.347 1.00 42.42 C ATOM 218 CZ PHE A 14 0.902 -6.948 72.072 1.00 2.31 C ATOM 0 H PHE A 14 -4.867 -5.106 69.181 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.268 -5.915 68.450 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -3.003 -4.661 70.524 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.723 -6.140 71.129 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.526 -4.523 70.163 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.361 -7.920 72.042 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.677 -5.209 71.068 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.158 -8.600 72.957 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.861 -7.245 72.470 1.00 2.31 H new ATOM 228 N TRP A 15 -4.256 -8.355 69.437 1.00 12.23 N ATOM 229 CA TRP A 15 -4.417 -9.808 69.408 1.00 25.15 C ATOM 230 C TRP A 15 -4.299 -10.388 68.007 1.00 25.25 C ATOM 231 O TRP A 15 -3.789 -11.494 67.832 1.00 74.33 O ATOM 232 CB TRP A 15 -5.761 -10.212 70.023 1.00 34.13 C ATOM 233 CG TRP A 15 -5.713 -10.006 71.500 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.287 -8.989 72.177 1.00 42.54 C ATOM 235 CD2 TRP A 15 -5.059 -10.846 72.489 1.00 12.12 C ATOM 236 NE1 TRP A 15 -6.020 -9.148 73.527 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.266 -10.282 73.768 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.309 -12.036 72.395 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.747 -10.874 74.919 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.786 -12.635 73.553 1.00 73.32 C ATOM 241 CH2 TRP A 15 -4.005 -12.055 74.812 1.00 14.45 C ATOM 0 H TRP A 15 -5.063 -7.846 69.799 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.600 -10.221 70.000 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.565 -9.619 69.588 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.977 -11.256 69.797 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.859 -8.185 71.739 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.340 -8.508 74.254 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -4.136 -12.488 71.430 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.917 -10.424 75.886 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -3.212 -13.547 73.474 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.601 -12.521 75.699 1.00 14.45 H new ATOM 252 N GLU A 16 -4.803 -9.670 67.011 1.00 74.21 N ATOM 253 CA GLU A 16 -4.762 -10.192 65.656 1.00 41.10 C ATOM 254 C GLU A 16 -3.330 -10.399 65.198 1.00 51.32 C ATOM 255 O GLU A 16 -3.034 -11.357 64.483 1.00 41.00 O ATOM 256 CB GLU A 16 -5.461 -9.216 64.701 1.00 2.25 C ATOM 257 CG GLU A 16 -6.957 -9.116 65.034 1.00 70.52 C ATOM 258 CD GLU A 16 -7.648 -10.467 64.857 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.081 -11.322 64.196 1.00 0.43 O ATOM 260 OE2 GLU A 16 -8.736 -10.624 65.384 1.00 3.24 O ATOM 0 H GLU A 16 -5.233 -8.751 67.112 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.276 -11.153 65.647 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -4.999 -8.231 64.776 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.333 -9.551 63.672 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.083 -8.771 66.060 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.428 -8.375 64.388 1.00 70.52 H new ATOM 267 N ILE A 17 -2.437 -9.514 65.615 1.00 1.12 N ATOM 268 CA ILE A 17 -1.047 -9.655 65.229 1.00 74.12 C ATOM 269 C ILE A 17 -0.495 -10.968 65.777 1.00 52.43 C ATOM 270 O ILE A 17 0.211 -11.703 65.087 1.00 71.24 O ATOM 271 CB ILE A 17 -0.243 -8.476 65.789 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.873 -7.134 65.356 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.192 -8.545 65.263 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.250 -7.146 63.870 1.00 11.10 C ATOM 0 H ILE A 17 -2.645 -8.710 66.207 1.00 1.12 H new ATOM 0 HA ILE A 17 -0.967 -9.662 64.142 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.249 -8.536 66.877 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.761 -6.937 65.957 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.171 -6.322 65.548 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.766 -7.707 65.660 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.651 -9.482 65.580 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.183 -8.495 64.174 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.691 -6.187 63.599 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.357 -7.318 63.269 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.971 -7.942 63.684 1.00 11.10 H new ATOM 286 N LEU A 18 -0.832 -11.251 67.034 1.00 13.32 N ATOM 287 CA LEU A 18 -0.384 -12.477 67.687 1.00 64.35 C ATOM 288 C LEU A 18 -0.934 -13.723 67.006 1.00 73.55 C ATOM 289 O LEU A 18 -0.273 -14.760 66.958 1.00 1.11 O ATOM 290 CB LEU A 18 -0.853 -12.484 69.147 1.00 23.24 C ATOM 291 CG LEU A 18 -0.328 -11.253 69.904 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.736 -11.362 71.383 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.207 -11.171 69.799 1.00 62.50 C ATOM 0 H LEU A 18 -1.412 -10.649 67.618 1.00 13.32 H new ATOM 0 HA LEU A 18 0.704 -12.496 67.623 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.942 -12.499 69.182 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.506 -13.393 69.639 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.756 -10.353 69.463 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.367 -10.492 71.927 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.823 -11.404 71.459 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -0.308 -12.267 71.813 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.562 -10.294 70.340 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.650 -12.068 70.231 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.496 -11.093 68.751 1.00 62.50 H new ATOM 305 N HIS A 19 -2.175 -13.632 66.541 1.00 44.31 N ATOM 306 CA HIS A 19 -2.831 -14.782 65.937 1.00 21.24 C ATOM 307 C HIS A 19 -2.102 -15.338 64.710 1.00 30.12 C ATOM 308 O HIS A 19 -1.936 -16.542 64.602 1.00 12.43 O ATOM 309 CB HIS A 19 -4.259 -14.398 65.546 1.00 12.43 C ATOM 310 CG HIS A 19 -4.979 -15.608 65.017 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.278 -16.699 65.819 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.466 -15.914 63.771 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.917 -17.602 65.053 1.00 13.41 C ATOM 314 NE2 HIS A 19 -6.059 -17.173 63.795 1.00 31.43 N ATOM 0 H HIS A 19 -2.740 -12.783 66.570 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.823 -15.574 66.686 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.788 -13.996 66.410 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.241 -13.613 64.790 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.399 -15.275 62.903 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.272 -18.557 65.411 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.506 -17.663 63.020 1.00 31.43 H new ATOM 323 N LEU A 20 -1.672 -14.453 63.806 1.00 53.41 N ATOM 324 CA LEU A 20 -0.984 -14.860 62.559 1.00 33.53 C ATOM 325 C LEU A 20 -0.072 -16.080 62.778 1.00 54.01 C ATOM 326 O LEU A 20 1.101 -15.908 63.113 1.00 31.14 O ATOM 327 CB LEU A 20 -0.132 -13.686 62.032 1.00 25.23 C ATOM 328 CG LEU A 20 -0.885 -12.354 62.191 1.00 15.11 C ATOM 329 CD1 LEU A 20 -0.017 -11.207 61.677 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.182 -12.392 61.389 1.00 14.15 C ATOM 0 H LEU A 20 -1.785 -13.444 63.907 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.751 -15.134 61.834 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.812 -13.643 62.575 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.111 -13.849 60.982 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.112 -12.201 63.246 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.554 -10.265 61.791 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.910 -11.168 62.249 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.213 -11.368 60.624 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.710 -11.446 61.506 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.954 -12.552 60.335 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.810 -13.205 61.752 1.00 14.15 H new ATOM 342 N PRO A 21 -0.559 -17.312 62.643 1.00 5.43 N ATOM 343 CA PRO A 21 0.309 -18.502 62.912 1.00 4.55 C ATOM 344 C PRO A 21 1.449 -18.653 61.899 1.00 42.01 C ATOM 345 O PRO A 21 2.561 -19.055 62.244 1.00 40.55 O ATOM 346 CB PRO A 21 -0.672 -19.687 62.849 1.00 51.03 C ATOM 347 CG PRO A 21 -1.769 -19.232 61.939 1.00 52.01 C ATOM 348 CD PRO A 21 -1.908 -17.718 62.152 1.00 10.12 C ATOM 0 HA PRO A 21 0.823 -18.422 63.870 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.185 -20.583 62.463 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.057 -19.934 63.838 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.530 -19.458 60.900 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.703 -19.744 62.170 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.170 -17.205 61.227 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.687 -17.484 62.878 1.00 10.12 H new ATOM 356 N ASN A 22 1.137 -18.338 60.647 1.00 21.44 N ATOM 357 CA ASN A 22 2.098 -18.440 59.549 1.00 1.13 C ATOM 358 C ASN A 22 3.333 -17.572 59.773 1.00 54.44 C ATOM 359 O ASN A 22 4.427 -17.903 59.315 1.00 64.32 O ATOM 360 CB ASN A 22 1.437 -18.048 58.228 1.00 64.41 C ATOM 361 CG ASN A 22 0.311 -19.019 57.891 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.256 -20.123 58.436 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.598 -18.669 57.022 1.00 41.12 N ATOM 0 H ASN A 22 0.215 -18.006 60.363 1.00 21.44 H new ATOM 0 HA ASN A 22 2.423 -19.480 59.511 1.00 1.13 H new ATOM 0 HB2 ASN A 22 1.043 -17.034 58.297 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.178 -18.048 57.429 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.357 -19.310 56.792 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.549 -17.754 56.573 1.00 41.12 H new ATOM 370 N LEU A 23 3.134 -16.421 60.414 1.00 72.44 N ATOM 371 CA LEU A 23 4.220 -15.460 60.617 1.00 24.15 C ATOM 372 C LEU A 23 4.960 -15.688 61.930 1.00 4.35 C ATOM 373 O LEU A 23 4.359 -16.034 62.947 1.00 20.33 O ATOM 374 CB LEU A 23 3.638 -14.042 60.625 1.00 62.31 C ATOM 375 CG LEU A 23 2.812 -13.783 59.349 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.334 -12.314 59.319 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.655 -14.086 58.098 1.00 50.21 C ATOM 0 H LEU A 23 2.236 -16.131 60.800 1.00 72.44 H new ATOM 0 HA LEU A 23 4.932 -15.593 59.802 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.009 -13.907 61.505 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.445 -13.313 60.696 1.00 62.31 H new ATOM 0 HG LEU A 23 1.943 -14.441 59.355 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.751 -12.139 58.415 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.715 -12.115 60.194 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.198 -11.650 59.328 1.00 2.41 H new ATOM 0 HD21 LEU A 23 3.060 -13.899 57.204 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.536 -13.444 58.088 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.967 -15.130 58.114 1.00 50.21 H new ATOM 389 N ASN A 24 6.277 -15.466 61.895 1.00 53.33 N ATOM 390 CA ASN A 24 7.104 -15.622 63.086 1.00 34.12 C ATOM 391 C ASN A 24 6.981 -14.376 63.957 1.00 21.20 C ATOM 392 O ASN A 24 6.400 -13.376 63.538 1.00 4.03 O ATOM 393 CB ASN A 24 8.568 -15.851 62.694 1.00 54.45 C ATOM 394 CG ASN A 24 9.149 -14.603 62.037 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.390 -13.560 61.841 1.00 52.10 O flip ATOM 396 ND2 ASN A 24 10.328 -14.581 61.680 1.00 10.10 N flip ATOM 0 H ASN A 24 6.787 -15.180 61.059 1.00 53.33 H new ATOM 0 HA ASN A 24 6.759 -16.490 63.648 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.151 -16.108 63.578 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.639 -16.696 62.009 1.00 54.45 H new ATOM 0 HD21 ASN A 24 10.922 -15.396 61.833 1.00 10.10 H new ATOM 0 HD22 ASN A 24 10.710 -13.748 61.232 1.00 10.10 H new ATOM 403 N GLU A 25 7.491 -14.448 65.179 1.00 2.50 N ATOM 404 CA GLU A 25 7.379 -13.320 66.097 1.00 70.01 C ATOM 405 C GLU A 25 8.089 -12.057 65.598 1.00 23.41 C ATOM 406 O GLU A 25 7.618 -10.951 65.852 1.00 54.44 O ATOM 407 CB GLU A 25 7.957 -13.714 67.456 1.00 41.34 C ATOM 408 CG GLU A 25 7.111 -14.834 68.064 1.00 14.41 C ATOM 409 CD GLU A 25 7.637 -15.192 69.450 1.00 31.22 C ATOM 410 OE1 GLU A 25 8.696 -14.702 69.804 1.00 53.54 O ATOM 411 OE2 GLU A 25 6.972 -15.949 70.137 1.00 60.43 O ATOM 0 H GLU A 25 7.979 -15.261 65.555 1.00 2.50 H new ATOM 0 HA GLU A 25 6.318 -13.081 66.173 1.00 70.01 H new ATOM 0 HB2 GLU A 25 8.989 -14.044 67.342 1.00 41.34 H new ATOM 0 HB3 GLU A 25 7.970 -12.851 68.122 1.00 41.34 H new ATOM 0 HG2 GLU A 25 6.070 -14.519 68.132 1.00 14.41 H new ATOM 0 HG3 GLU A 25 7.137 -15.712 67.418 1.00 14.41 H new ATOM 418 N GLU A 26 9.219 -12.192 64.909 1.00 15.03 N ATOM 419 CA GLU A 26 9.918 -10.993 64.440 1.00 73.00 C ATOM 420 C GLU A 26 9.034 -10.182 63.487 1.00 60.10 C ATOM 421 O GLU A 26 9.018 -8.942 63.525 1.00 20.24 O ATOM 422 CB GLU A 26 11.215 -11.400 63.730 1.00 33.15 C ATOM 423 CG GLU A 26 12.031 -10.156 63.357 1.00 23.24 C ATOM 424 CD GLU A 26 12.566 -9.486 64.618 1.00 21.30 C ATOM 425 OE1 GLU A 26 12.709 -10.176 65.614 1.00 33.33 O ATOM 426 OE2 GLU A 26 12.826 -8.295 64.570 1.00 64.52 O ATOM 0 H GLU A 26 9.659 -13.080 64.669 1.00 15.03 H new ATOM 0 HA GLU A 26 10.153 -10.368 65.302 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.804 -12.049 64.378 1.00 33.15 H new ATOM 0 HB3 GLU A 26 10.982 -11.973 62.832 1.00 33.15 H new ATOM 0 HG2 GLU A 26 12.858 -10.436 62.705 1.00 23.24 H new ATOM 0 HG3 GLU A 26 11.408 -9.456 62.800 1.00 23.24 H new ATOM 433 N GLN A 27 8.280 -10.884 62.650 1.00 53.11 N ATOM 434 CA GLN A 27 7.388 -10.213 61.715 1.00 10.33 C ATOM 435 C GLN A 27 6.375 -9.363 62.462 1.00 42.41 C ATOM 436 O GLN A 27 6.031 -8.262 62.031 1.00 34.43 O ATOM 437 CB GLN A 27 6.672 -11.253 60.854 1.00 64.43 C ATOM 438 CG GLN A 27 5.874 -10.567 59.740 1.00 31.30 C ATOM 439 CD GLN A 27 6.816 -9.967 58.702 1.00 54.30 C ATOM 440 OE1 GLN A 27 7.818 -10.583 58.339 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.539 -8.801 58.183 1.00 5.41 N ATOM 0 H GLN A 27 8.268 -11.903 62.599 1.00 53.11 H new ATOM 0 HA GLN A 27 7.977 -9.558 61.073 1.00 10.33 H new ATOM 0 HB2 GLN A 27 7.400 -11.938 60.419 1.00 64.43 H new ATOM 0 HB3 GLN A 27 6.003 -11.850 61.474 1.00 64.43 H new ATOM 0 HG2 GLN A 27 5.209 -11.288 59.264 1.00 31.30 H new ATOM 0 HG3 GLN A 27 5.244 -9.785 60.164 1.00 31.30 H new ATOM 0 HE21 GLN A 27 5.708 -8.293 58.485 1.00 5.41 H new ATOM 0 HE22 GLN A 27 7.154 -8.399 57.475 1.00 5.41 H new ATOM 450 N ARG A 28 5.895 -9.887 63.586 1.00 62.14 N ATOM 451 CA ARG A 28 4.915 -9.170 64.381 1.00 4.15 C ATOM 452 C ARG A 28 5.469 -7.829 64.825 1.00 35.40 C ATOM 453 O ARG A 28 4.746 -6.835 64.882 1.00 32.24 O ATOM 454 CB ARG A 28 4.545 -9.994 65.612 1.00 51.12 C ATOM 455 CG ARG A 28 3.876 -11.296 65.171 1.00 62.14 C ATOM 456 CD ARG A 28 3.415 -12.065 66.405 1.00 71.02 C ATOM 457 NE ARG A 28 2.948 -13.394 66.028 1.00 31.13 N ATOM 458 CZ ARG A 28 2.736 -14.333 66.944 1.00 54.21 C ATOM 459 NH1 ARG A 28 2.942 -14.074 68.205 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.321 -15.516 66.580 1.00 12.35 N ATOM 0 H ARG A 28 6.168 -10.796 63.960 1.00 62.14 H new ATOM 0 HA ARG A 28 4.029 -9.003 63.769 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.437 -10.212 66.199 1.00 51.12 H new ATOM 0 HB3 ARG A 28 3.872 -9.426 66.254 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.026 -11.081 64.523 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.574 -11.900 64.591 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.236 -12.149 67.117 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.615 -11.519 66.904 1.00 71.02 H new ATOM 0 HE ARG A 28 2.781 -13.606 65.044 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.266 -13.150 68.489 1.00 41.20 H new ATOM 0 HH12 ARG A 28 2.779 -14.796 68.907 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.160 -15.719 65.593 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.158 -16.238 67.282 1.00 12.35 H new ATOM 474 N ASN A 29 6.761 -7.805 65.133 1.00 24.15 N ATOM 475 CA ASN A 29 7.395 -6.573 65.565 1.00 60.44 C ATOM 476 C ASN A 29 7.219 -5.473 64.541 1.00 75.34 C ATOM 477 O ASN A 29 7.027 -4.312 64.902 1.00 70.51 O ATOM 478 CB ASN A 29 8.886 -6.792 65.822 1.00 73.24 C ATOM 479 CG ASN A 29 9.495 -5.528 66.422 1.00 64.23 C ATOM 480 OD1 ASN A 29 9.183 -5.174 67.637 1.00 23.13 O flip ATOM 481 ND2 ASN A 29 10.240 -4.818 65.747 1.00 22.23 N flip ATOM 0 H ASN A 29 7.380 -8.615 65.091 1.00 24.15 H new ATOM 0 HA ASN A 29 6.910 -6.268 66.492 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.028 -7.633 66.500 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.392 -7.044 64.890 1.00 73.24 H new ATOM 0 HD21 ASN A 29 10.485 -5.095 64.796 1.00 22.23 H new ATOM 0 HD22 ASN A 29 10.613 -3.953 66.138 1.00 22.23 H new ATOM 488 N GLY A 30 7.305 -5.820 63.262 1.00 62.31 N ATOM 489 CA GLY A 30 7.167 -4.787 62.249 1.00 31.33 C ATOM 490 C GLY A 30 5.840 -4.046 62.388 1.00 73.22 C ATOM 491 O GLY A 30 5.804 -2.818 62.295 1.00 3.32 O ATOM 0 H GLY A 30 7.463 -6.766 62.914 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.992 -4.079 62.334 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.233 -5.236 61.258 1.00 31.33 H new ATOM 495 N PHE A 31 4.750 -4.774 62.654 1.00 73.50 N ATOM 496 CA PHE A 31 3.462 -4.113 62.844 1.00 73.42 C ATOM 497 C PHE A 31 3.438 -3.213 64.075 1.00 41.15 C ATOM 498 O PHE A 31 2.855 -2.129 64.045 1.00 74.33 O ATOM 499 CB PHE A 31 2.303 -5.118 62.935 1.00 34.44 C ATOM 500 CG PHE A 31 2.076 -5.786 61.599 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.334 -5.111 60.622 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.597 -7.057 61.327 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.108 -5.703 59.377 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.370 -7.650 60.078 1.00 64.45 C ATOM 505 CZ PHE A 31 1.624 -6.971 59.103 1.00 32.21 C ATOM 0 H PHE A 31 4.734 -5.790 62.740 1.00 73.50 H new ATOM 0 HA PHE A 31 3.327 -3.492 61.959 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.525 -5.871 63.692 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.394 -4.606 63.252 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.935 -4.129 60.832 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.172 -7.579 62.078 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.534 -5.180 58.626 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.770 -8.631 59.866 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.449 -7.429 58.141 1.00 32.21 H new ATOM 515 N ILE A 32 4.034 -3.680 65.173 1.00 5.31 N ATOM 516 CA ILE A 32 4.010 -2.902 66.407 1.00 13.12 C ATOM 517 C ILE A 32 4.680 -1.545 66.248 1.00 53.33 C ATOM 518 O ILE A 32 4.165 -0.538 66.730 1.00 22.52 O ATOM 519 CB ILE A 32 4.720 -3.676 67.529 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.103 -5.075 67.727 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.594 -2.891 68.835 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.572 -5.010 67.777 1.00 12.55 C ATOM 0 H ILE A 32 4.527 -4.571 65.232 1.00 5.31 H new ATOM 0 HA ILE A 32 2.962 -2.737 66.658 1.00 13.12 H new ATOM 0 HB ILE A 32 5.766 -3.797 67.249 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.414 -5.730 66.913 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.480 -5.513 68.651 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.096 -3.434 69.636 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.056 -1.911 68.716 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.540 -2.767 69.085 1.00 2.52 H new ATOM 0 HD11 ILE A 32 2.170 -6.013 67.917 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.262 -4.375 68.607 1.00 12.55 H new ATOM 0 HD13 ILE A 32 2.195 -4.595 66.842 1.00 12.55 H new ATOM 534 N GLN A 33 5.833 -1.509 65.595 1.00 33.25 N ATOM 535 CA GLN A 33 6.526 -0.242 65.431 1.00 44.43 C ATOM 536 C GLN A 33 5.672 0.743 64.634 1.00 41.02 C ATOM 537 O GLN A 33 5.612 1.939 64.942 1.00 62.52 O ATOM 538 CB GLN A 33 7.851 -0.503 64.717 1.00 11.33 C ATOM 539 CG GLN A 33 8.721 -1.383 65.619 1.00 23.13 C ATOM 540 CD GLN A 33 10.040 -1.718 64.935 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.981 -2.314 65.618 1.00 3.21 O flip ATOM 542 NE2 GLN A 33 10.203 -1.473 63.740 1.00 22.34 N flip ATOM 0 H GLN A 33 6.297 -2.318 65.181 1.00 33.25 H new ATOM 0 HA GLN A 33 6.714 0.202 66.409 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.676 -0.996 63.761 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.358 0.438 64.502 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.914 -0.868 66.560 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.188 -2.302 65.862 1.00 23.13 H new ATOM 0 HE21 GLN A 33 9.466 -1.008 63.210 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.075 -1.735 63.280 1.00 22.34 H new ATOM 551 N SER A 34 4.983 0.217 63.624 1.00 11.43 N ATOM 552 CA SER A 34 4.106 1.038 62.802 1.00 62.44 C ATOM 553 C SER A 34 2.996 1.655 63.636 1.00 44.14 C ATOM 554 O SER A 34 2.569 2.783 63.391 1.00 31.42 O ATOM 555 CB SER A 34 3.495 0.193 61.686 1.00 73.44 C ATOM 556 OG SER A 34 4.536 -0.432 60.948 1.00 55.11 O ATOM 0 H SER A 34 5.016 -0.767 63.359 1.00 11.43 H new ATOM 0 HA SER A 34 4.703 1.841 62.369 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.829 -0.560 62.107 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.892 0.819 61.028 1.00 73.44 H new ATOM 0 HG SER A 34 4.845 -1.228 61.429 1.00 55.11 H new ATOM 562 N LEU A 35 2.509 0.883 64.605 1.00 61.32 N ATOM 563 CA LEU A 35 1.417 1.346 65.446 1.00 34.02 C ATOM 564 C LEU A 35 1.791 2.629 66.173 1.00 42.43 C ATOM 565 O LEU A 35 0.969 3.536 66.307 1.00 22.40 O ATOM 566 CB LEU A 35 1.102 0.247 66.475 1.00 22.42 C ATOM 567 CG LEU A 35 -0.116 0.616 67.339 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.409 0.501 66.522 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.182 -0.342 68.536 1.00 41.21 C ATOM 0 H LEU A 35 2.850 -0.053 64.823 1.00 61.32 H new ATOM 0 HA LEU A 35 0.548 1.554 64.822 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.911 -0.693 65.958 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.969 0.088 67.116 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.013 1.645 67.683 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.260 0.766 67.149 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.362 1.178 65.669 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.525 -0.523 66.166 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.042 -0.090 69.157 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.281 -1.366 68.177 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.730 -0.251 69.126 1.00 41.21 H new ATOM 581 N LYS A 36 3.029 2.704 66.647 1.00 14.21 N ATOM 582 CA LYS A 36 3.467 3.894 67.357 1.00 33.34 C ATOM 583 C LYS A 36 3.387 5.134 66.473 1.00 11.12 C ATOM 584 O LYS A 36 2.991 6.206 66.930 1.00 20.33 O ATOM 585 CB LYS A 36 4.912 3.689 67.847 1.00 73.11 C ATOM 586 CG LYS A 36 5.403 4.870 68.712 1.00 31.42 C ATOM 587 CD LYS A 36 4.782 4.815 70.117 1.00 4.15 C ATOM 588 CE LYS A 36 5.376 5.933 70.977 1.00 25.42 C ATOM 589 NZ LYS A 36 5.186 7.243 70.293 1.00 71.12 N ATOM 0 H LYS A 36 3.732 1.971 66.555 1.00 14.21 H new ATOM 0 HA LYS A 36 2.804 4.051 68.208 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.971 2.767 68.425 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.572 3.570 66.988 1.00 73.11 H new ATOM 0 HG2 LYS A 36 6.490 4.843 68.789 1.00 31.42 H new ATOM 0 HG3 LYS A 36 5.141 5.812 68.231 1.00 31.42 H new ATOM 0 HD2 LYS A 36 3.700 4.926 70.053 1.00 4.15 H new ATOM 0 HD3 LYS A 36 4.977 3.845 70.575 1.00 4.15 H new ATOM 0 HE2 LYS A 36 4.895 5.948 71.955 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.437 5.750 71.147 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 5.301 8.014 70.981 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 5.893 7.345 69.537 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 4.231 7.285 69.883 1.00 71.12 H new ATOM 603 N ASP A 37 3.797 4.993 65.210 1.00 24.34 N ATOM 604 CA ASP A 37 3.790 6.137 64.298 1.00 34.10 C ATOM 605 C ASP A 37 2.397 6.734 64.077 1.00 0.00 C ATOM 606 O ASP A 37 2.241 7.955 64.023 1.00 4.30 O ATOM 607 CB ASP A 37 4.371 5.705 62.950 1.00 73.02 C ATOM 608 CG ASP A 37 5.851 5.373 63.104 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.408 5.702 64.139 1.00 72.31 O ATOM 610 OD2 ASP A 37 6.407 4.795 62.185 1.00 40.14 O ATOM 0 H ASP A 37 4.131 4.119 64.803 1.00 24.34 H new ATOM 0 HA ASP A 37 4.396 6.915 64.762 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.832 4.836 62.574 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.243 6.501 62.217 1.00 73.02 H new ATOM 615 N ASP A 38 1.385 5.872 63.942 1.00 14.53 N ATOM 616 CA ASP A 38 0.004 6.328 63.719 1.00 52.01 C ATOM 617 C ASP A 38 -0.992 5.574 64.604 1.00 55.12 C ATOM 618 O ASP A 38 -1.696 4.702 64.095 1.00 54.45 O ATOM 619 CB ASP A 38 -0.362 6.110 62.252 1.00 64.33 C ATOM 620 CG ASP A 38 0.662 6.795 61.353 1.00 75.33 C ATOM 621 OD1 ASP A 38 1.818 6.411 61.404 1.00 43.15 O ATOM 622 OD2 ASP A 38 0.273 7.694 60.625 1.00 43.12 O ATOM 0 H ASP A 38 1.492 4.858 63.983 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.050 7.386 63.977 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.396 5.043 62.032 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -1.357 6.508 62.054 1.00 64.33 H new ATOM 627 N PRO A 39 -1.087 5.830 65.884 1.00 2.35 N ATOM 628 CA PRO A 39 -2.049 5.065 66.728 1.00 63.52 C ATOM 629 C PRO A 39 -3.502 5.192 66.239 1.00 2.21 C ATOM 630 O PRO A 39 -4.288 4.254 66.376 1.00 61.23 O ATOM 631 CB PRO A 39 -1.860 5.663 68.142 1.00 53.14 C ATOM 632 CG PRO A 39 -1.173 6.980 67.932 1.00 51.34 C ATOM 633 CD PRO A 39 -0.335 6.832 66.661 1.00 64.23 C ATOM 0 HA PRO A 39 -1.856 3.993 66.695 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.819 5.796 68.643 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.261 5.004 68.770 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.900 7.785 67.826 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.543 7.230 68.786 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.246 7.776 66.124 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.678 6.495 66.882 1.00 64.23 H new ATOM 641 N SER A 40 -3.855 6.339 65.654 1.00 4.33 N ATOM 642 CA SER A 40 -5.216 6.530 65.144 1.00 13.21 C ATOM 643 C SER A 40 -5.524 5.567 63.995 1.00 51.10 C ATOM 644 O SER A 40 -6.670 5.167 63.788 1.00 32.13 O ATOM 645 CB SER A 40 -5.387 7.969 64.656 1.00 51.14 C ATOM 646 OG SER A 40 -4.584 8.170 63.501 1.00 23.14 O ATOM 0 H SER A 40 -3.232 7.136 65.523 1.00 4.33 H new ATOM 0 HA SER A 40 -5.910 6.325 65.959 1.00 13.21 H new ATOM 0 HB2 SER A 40 -6.434 8.165 64.424 1.00 51.14 H new ATOM 0 HB3 SER A 40 -5.098 8.668 65.441 1.00 51.14 H new ATOM 0 HG SER A 40 -4.692 9.091 63.184 1.00 23.14 H new ATOM 652 N GLN A 41 -4.479 5.215 63.250 1.00 64.11 N ATOM 653 CA GLN A 41 -4.589 4.309 62.101 1.00 21.21 C ATOM 654 C GLN A 41 -4.452 2.846 62.470 1.00 63.34 C ATOM 655 O GLN A 41 -4.273 2.006 61.590 1.00 64.12 O ATOM 656 CB GLN A 41 -3.582 4.671 61.013 1.00 4.21 C ATOM 657 CG GLN A 41 -3.913 6.062 60.484 1.00 53.11 C ATOM 658 CD GLN A 41 -2.916 6.473 59.414 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.786 5.985 59.389 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.303 7.292 58.479 1.00 31.31 N ATOM 0 H GLN A 41 -3.530 5.548 63.423 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.600 4.445 61.717 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.569 4.651 61.414 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.620 3.940 60.205 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -4.922 6.071 60.072 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.896 6.782 61.302 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.241 7.692 58.507 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.668 7.534 57.718 1.00 31.31 H new ATOM 669 N SER A 42 -4.496 2.528 63.749 1.00 22.41 N ATOM 670 CA SER A 42 -4.322 1.143 64.139 1.00 32.10 C ATOM 671 C SER A 42 -5.373 0.284 63.465 1.00 23.14 C ATOM 672 O SER A 42 -5.114 -0.877 63.149 1.00 21.14 O ATOM 673 CB SER A 42 -4.471 1.017 65.653 1.00 2.01 C ATOM 674 OG SER A 42 -5.823 1.271 66.012 1.00 23.11 O ATOM 0 H SER A 42 -4.646 3.186 64.514 1.00 22.41 H new ATOM 0 HA SER A 42 -3.329 0.809 63.836 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.177 0.019 65.978 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.810 1.723 66.156 1.00 2.01 H new ATOM 0 HG SER A 42 -5.924 1.190 66.983 1.00 23.11 H new ATOM 680 N ALA A 43 -6.543 0.847 63.200 1.00 65.21 N ATOM 681 CA ALA A 43 -7.558 0.074 62.512 1.00 63.33 C ATOM 682 C ALA A 43 -7.082 -0.282 61.104 1.00 54.34 C ATOM 683 O ALA A 43 -7.255 -1.414 60.639 1.00 22.33 O ATOM 684 CB ALA A 43 -8.838 0.901 62.405 1.00 1.04 C ATOM 0 H ALA A 43 -6.805 1.803 63.442 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.747 -0.841 63.074 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.603 0.322 61.888 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.190 1.157 63.404 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.635 1.815 61.846 1.00 1.04 H new ATOM 690 N ASN A 44 -6.458 0.694 60.433 1.00 0.42 N ATOM 691 CA ASN A 44 -5.947 0.460 59.089 1.00 64.12 C ATOM 692 C ASN A 44 -4.916 -0.660 59.086 1.00 64.33 C ATOM 693 O ASN A 44 -4.867 -1.479 58.170 1.00 73.11 O ATOM 694 CB ASN A 44 -5.294 1.738 58.559 1.00 33.42 C ATOM 695 CG ASN A 44 -6.311 2.876 58.483 1.00 41.31 C ATOM 696 OD1 ASN A 44 -5.952 4.080 58.845 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.464 2.660 58.108 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.300 1.634 60.795 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.783 0.171 58.452 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.467 2.026 59.209 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.873 1.554 57.571 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.741 1.720 57.826 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.142 3.421 58.079 1.00 54.12 H new ATOM 704 N LEU A 45 -4.093 -0.681 60.134 1.00 41.32 N ATOM 705 CA LEU A 45 -3.061 -1.700 60.266 1.00 63.54 C ATOM 706 C LEU A 45 -3.670 -3.082 60.384 1.00 61.15 C ATOM 707 O LEU A 45 -3.106 -4.068 59.912 1.00 54.24 O ATOM 708 CB LEU A 45 -2.198 -1.424 61.506 1.00 51.25 C ATOM 709 CG LEU A 45 -1.551 -0.031 61.430 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.617 0.149 62.631 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.742 0.118 60.127 1.00 11.44 C ATOM 0 H LEU A 45 -4.123 -0.006 60.898 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.442 -1.663 59.370 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.812 -1.495 62.404 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.422 -2.185 61.590 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.334 0.727 61.443 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.153 1.134 62.587 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.190 0.059 63.554 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.157 -0.618 62.608 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.291 1.110 60.090 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.042 -0.638 60.097 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.404 -0.012 59.271 1.00 11.44 H new ATOM 723 N LEU A 46 -4.808 -3.150 61.061 1.00 71.41 N ATOM 724 CA LEU A 46 -5.458 -4.428 61.284 1.00 61.10 C ATOM 725 C LEU A 46 -5.786 -5.113 59.964 1.00 31.50 C ATOM 726 O LEU A 46 -5.619 -6.326 59.834 1.00 54.02 O ATOM 727 CB LEU A 46 -6.747 -4.159 62.079 1.00 60.53 C ATOM 728 CG LEU A 46 -7.391 -5.478 62.589 1.00 44.45 C ATOM 729 CD1 LEU A 46 -8.233 -5.197 63.845 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.316 -6.099 61.519 1.00 0.20 C ATOM 0 H LEU A 46 -5.293 -2.346 61.459 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.794 -5.093 61.836 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.524 -3.511 62.927 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.459 -3.626 61.449 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.583 -6.173 62.815 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.682 -6.126 64.197 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.595 -4.783 64.626 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -9.020 -4.483 63.603 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.752 -7.020 61.905 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -9.112 -5.396 61.274 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.738 -6.319 60.622 1.00 0.20 H new ATOM 742 N ALA A 47 -6.236 -4.344 58.978 1.00 34.35 N ATOM 743 CA ALA A 47 -6.564 -4.937 57.686 1.00 53.05 C ATOM 744 C ALA A 47 -5.335 -5.485 56.956 1.00 12.35 C ATOM 745 O ALA A 47 -5.389 -6.554 56.347 1.00 23.24 O ATOM 746 CB ALA A 47 -7.247 -3.893 56.801 1.00 33.42 C ATOM 0 H ALA A 47 -6.379 -3.336 59.043 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.231 -5.776 57.881 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.491 -4.338 55.836 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.162 -3.549 57.284 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.575 -3.048 56.651 1.00 33.42 H new ATOM 752 N GLU A 48 -4.235 -4.735 57.006 1.00 4.11 N ATOM 753 CA GLU A 48 -3.007 -5.142 56.328 1.00 71.31 C ATOM 754 C GLU A 48 -2.392 -6.411 56.905 1.00 53.14 C ATOM 755 O GLU A 48 -1.789 -7.196 56.173 1.00 1.34 O ATOM 756 CB GLU A 48 -1.981 -4.009 56.402 1.00 1.10 C ATOM 757 CG GLU A 48 -2.498 -2.800 55.622 1.00 43.35 C ATOM 758 CD GLU A 48 -1.454 -1.688 55.634 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.483 -1.821 56.359 1.00 1.25 O ATOM 760 OE2 GLU A 48 -1.641 -0.719 54.916 1.00 22.11 O ATOM 0 H GLU A 48 -4.170 -3.848 57.506 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.278 -5.358 55.294 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.801 -3.735 57.441 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.028 -4.340 55.990 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.723 -3.088 54.595 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.428 -2.442 56.064 1.00 43.35 H new ATOM 767 N ALA A 49 -2.495 -6.598 58.219 1.00 33.23 N ATOM 768 CA ALA A 49 -1.876 -7.769 58.824 1.00 2.00 C ATOM 769 C ALA A 49 -2.497 -9.061 58.318 1.00 71.01 C ATOM 770 O ALA A 49 -1.786 -10.021 58.022 1.00 35.52 O ATOM 771 CB ALA A 49 -2.016 -7.699 60.345 1.00 23.43 C ATOM 0 H ALA A 49 -2.984 -5.977 58.864 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.823 -7.769 58.543 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.552 -8.577 60.794 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.524 -6.799 60.715 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.072 -7.671 60.612 1.00 23.43 H new ATOM 777 N LYS A 50 -3.818 -9.081 58.190 1.00 4.25 N ATOM 778 CA LYS A 50 -4.477 -10.273 57.683 1.00 23.31 C ATOM 779 C LYS A 50 -3.993 -10.582 56.273 1.00 72.12 C ATOM 780 O LYS A 50 -3.779 -11.736 55.907 1.00 75.31 O ATOM 781 CB LYS A 50 -5.994 -10.063 57.680 1.00 25.20 C ATOM 782 CG LYS A 50 -6.697 -11.364 57.281 1.00 15.54 C ATOM 783 CD LYS A 50 -8.208 -11.127 57.225 1.00 73.13 C ATOM 784 CE LYS A 50 -8.931 -12.453 56.982 1.00 33.33 C ATOM 785 NZ LYS A 50 -10.385 -12.284 57.261 1.00 30.21 N ATOM 0 H LYS A 50 -4.439 -8.306 58.424 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.232 -11.115 58.330 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.328 -9.746 58.668 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.259 -9.267 56.984 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.335 -11.704 56.311 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.467 -12.150 58.000 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.550 -10.681 58.159 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.446 -10.421 56.429 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.783 -12.777 55.952 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.514 -13.230 57.624 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.877 -13.185 57.096 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.517 -11.994 58.251 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.777 -11.555 56.631 1.00 30.21 H new ATOM 799 N LYS A 51 -3.854 -9.519 55.485 1.00 23.43 N ATOM 800 CA LYS A 51 -3.426 -9.640 54.098 1.00 54.50 C ATOM 801 C LYS A 51 -2.045 -10.280 53.964 1.00 75.32 C ATOM 802 O LYS A 51 -1.823 -11.122 53.096 1.00 61.01 O ATOM 803 CB LYS A 51 -3.397 -8.221 53.508 1.00 24.15 C ATOM 804 CG LYS A 51 -3.073 -8.211 52.009 1.00 5.50 C ATOM 805 CD LYS A 51 -4.287 -8.655 51.191 1.00 53.11 C ATOM 806 CE LYS A 51 -3.967 -8.482 49.712 1.00 31.35 C ATOM 807 NZ LYS A 51 -5.038 -9.113 48.891 1.00 54.42 N ATOM 0 H LYS A 51 -4.033 -8.561 55.787 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.121 -10.290 53.566 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.364 -7.745 53.670 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.655 -7.626 54.040 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.769 -7.210 51.704 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -2.231 -8.874 51.809 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -4.528 -9.696 51.407 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -5.162 -8.063 51.460 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -3.885 -7.423 49.469 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -3.003 -8.937 49.483 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -4.817 -8.994 47.882 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -5.095 -10.127 49.115 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -5.950 -8.660 49.102 1.00 54.42 H new ATOM 821 N LEU A 52 -1.119 -9.869 54.825 1.00 14.24 N ATOM 822 CA LEU A 52 0.237 -10.405 54.786 1.00 55.12 C ATOM 823 C LEU A 52 0.262 -11.906 55.050 1.00 73.34 C ATOM 824 O LEU A 52 1.068 -12.636 54.471 1.00 73.02 O ATOM 825 CB LEU A 52 1.128 -9.658 55.791 1.00 71.21 C ATOM 826 CG LEU A 52 2.594 -10.131 55.677 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.209 -9.652 54.347 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.407 -9.544 56.841 1.00 45.20 C ATOM 0 H LEU A 52 -1.281 -9.172 55.552 1.00 14.24 H new ATOM 0 HA LEU A 52 0.630 -10.251 53.781 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.071 -8.585 55.607 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.764 -9.828 56.804 1.00 71.21 H new ATOM 0 HG LEU A 52 2.617 -11.220 55.711 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.242 -9.993 54.280 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.638 -10.061 53.514 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.183 -8.563 54.305 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.443 -9.875 56.765 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.370 -8.455 56.798 1.00 45.20 H new ATOM 0 HD23 LEU A 52 2.986 -9.884 57.787 1.00 45.20 H new ATOM 840 N ASN A 53 -0.596 -12.350 55.961 1.00 30.55 N ATOM 841 CA ASN A 53 -0.630 -13.758 56.334 1.00 12.22 C ATOM 842 C ASN A 53 -0.847 -14.664 55.129 1.00 20.35 C ATOM 843 O ASN A 53 -0.244 -15.735 55.034 1.00 22.15 O ATOM 844 CB ASN A 53 -1.770 -13.974 57.331 1.00 4.55 C ATOM 845 CG ASN A 53 -1.731 -15.391 57.890 1.00 21.40 C ATOM 846 OD1 ASN A 53 -0.855 -15.693 58.807 1.00 11.02 O flip ATOM 847 ND2 ASN A 53 -2.531 -16.239 57.496 1.00 12.51 N flip ATOM 0 H ASN A 53 -1.271 -11.762 56.450 1.00 30.55 H new ATOM 0 HA ASN A 53 0.333 -14.015 56.775 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.690 -13.254 58.145 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.727 -13.796 56.841 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -3.215 -16.000 56.778 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.510 -17.181 57.887 1.00 12.51 H new ATOM 854 N ASP A 54 -1.714 -14.243 54.216 1.00 50.01 N ATOM 855 CA ASP A 54 -1.991 -15.047 53.034 1.00 62.34 C ATOM 856 C ASP A 54 -0.735 -15.305 52.203 1.00 11.11 C ATOM 857 O ASP A 54 -0.559 -16.391 51.657 1.00 73.25 O ATOM 858 CB ASP A 54 -3.034 -14.344 52.165 1.00 11.40 C ATOM 859 CG ASP A 54 -3.490 -15.275 51.046 1.00 5.23 C ATOM 860 OD1 ASP A 54 -3.072 -16.422 51.050 1.00 12.01 O ATOM 861 OD2 ASP A 54 -4.251 -14.829 50.203 1.00 44.54 O ATOM 0 H ASP A 54 -2.229 -13.364 54.269 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.368 -16.010 53.377 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -3.888 -14.048 52.774 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.613 -13.432 51.742 1.00 11.40 H new