USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 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 22 ASN : amide:sc= -1.68 K(o=-4.3,f=-2!) USER MOD Set 1.2: A 53 ASN : amide:sc= -2.61 K(o=-4.3,f=-1) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 12 ASN : amide:sc= -1.6! K(o=-1.6!,f=-0.018) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -6.77! C(o=-6.8!,f=-0.64!) USER MOD Single : A 27 GLN : amide:sc= -0.0955 K(o=-0.096,f=-0.94) USER MOD Single : A 29 ASN : amide:sc= -2.21! K(o=-2.2!,f=-0.54) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= -0.02 (180deg=-0.263) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 42 SER OG : rot 180:sc= -0.67 USER MOD Single : A 44 ASN : amide:sc= -3.42 K(o=-3.4,f=-0.51) USER MOD Single : A 50 LYS NZ :NH3+ 149:sc= 1.09 (180deg=-0.582) USER MOD Single : A 51 LYS NZ :NH3+ 131:sc= -0.106 (180deg=-0.941) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.207 -2.369 71.291 1.00 23.31 N ATOM 168 CA GLN A 11 -6.616 -3.509 71.973 1.00 35.21 C ATOM 169 C GLN A 11 -6.765 -4.777 71.144 1.00 31.32 C ATOM 170 O GLN A 11 -5.855 -5.606 71.087 1.00 14.42 O ATOM 171 CB GLN A 11 -7.293 -3.702 73.334 1.00 43.44 C ATOM 172 CG GLN A 11 -6.539 -4.764 74.132 1.00 25.43 C ATOM 173 CD GLN A 11 -7.188 -4.947 75.499 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.083 -4.188 75.870 1.00 45.33 O ATOM 175 NE2 GLN A 11 -6.786 -5.917 76.274 1.00 62.12 N ATOM 0 HA GLN A 11 -5.553 -3.313 72.114 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.305 -2.760 73.883 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.331 -4.004 73.196 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.542 -5.709 73.589 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.497 -4.469 74.252 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -6.044 -6.544 75.963 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -7.214 -6.048 77.191 1.00 62.12 H new ATOM 184 N ASN A 12 -7.918 -4.919 70.501 1.00 13.41 N ATOM 185 CA ASN A 12 -8.176 -6.090 69.676 1.00 72.10 C ATOM 186 C ASN A 12 -7.118 -6.246 68.596 1.00 64.04 C ATOM 187 O ASN A 12 -6.707 -7.360 68.273 1.00 71.12 O ATOM 188 CB ASN A 12 -9.559 -5.978 69.031 1.00 65.50 C ATOM 189 CG ASN A 12 -9.940 -7.295 68.355 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.812 -7.314 67.488 1.00 30.24 O ATOM 191 ND2 ASN A 12 -9.334 -8.402 68.694 1.00 22.34 N ATOM 0 H ASN A 12 -8.682 -4.244 70.535 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.141 -6.970 70.318 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.301 -5.723 69.788 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.561 -5.172 68.298 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -9.584 -9.280 68.240 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -8.611 -8.388 69.413 1.00 22.34 H new ATOM 198 N ALA A 13 -6.690 -5.123 68.024 1.00 31.21 N ATOM 199 CA ALA A 13 -5.690 -5.161 66.967 1.00 71.52 C ATOM 200 C ALA A 13 -4.371 -5.720 67.471 1.00 24.53 C ATOM 201 O ALA A 13 -3.673 -6.424 66.742 1.00 54.55 O ATOM 202 CB ALA A 13 -5.471 -3.755 66.399 1.00 63.24 C ATOM 0 H ALA A 13 -7.016 -4.189 68.272 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.061 -5.819 66.181 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.721 -3.794 65.609 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.409 -3.377 65.991 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.127 -3.091 67.193 1.00 63.24 H new ATOM 208 N PHE A 14 -4.027 -5.412 68.716 1.00 65.22 N ATOM 209 CA PHE A 14 -2.777 -5.911 69.270 1.00 35.44 C ATOM 210 C PHE A 14 -2.764 -7.435 69.230 1.00 4.41 C ATOM 211 O PHE A 14 -1.783 -8.049 68.810 1.00 71.43 O ATOM 212 CB PHE A 14 -2.631 -5.399 70.706 1.00 55.01 C ATOM 213 CG PHE A 14 -1.286 -5.785 71.275 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.162 -4.995 71.006 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.163 -6.924 72.077 1.00 43.20 C ATOM 216 CE1 PHE A 14 1.085 -5.344 71.538 1.00 14.34 C ATOM 217 CE2 PHE A 14 0.083 -7.272 72.614 1.00 42.42 C ATOM 218 CZ PHE A 14 1.206 -6.483 72.344 1.00 2.31 C ATOM 0 H PHE A 14 -4.581 -4.833 69.347 1.00 65.22 H new ATOM 0 HA PHE A 14 -1.935 -5.551 68.678 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.742 -4.315 70.724 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.426 -5.811 71.327 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.257 -4.115 70.387 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.029 -7.536 72.282 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.952 -4.736 71.327 1.00 14.34 H new ATOM 0 HE2 PHE A 14 0.177 -8.150 73.237 1.00 42.42 H new ATOM 0 HZ PHE A 14 2.167 -6.752 72.757 1.00 2.31 H new ATOM 228 N TRP A 15 -3.880 -8.034 69.634 1.00 12.23 N ATOM 229 CA TRP A 15 -4.019 -9.486 69.602 1.00 25.15 C ATOM 230 C TRP A 15 -3.873 -10.058 68.196 1.00 25.25 C ATOM 231 O TRP A 15 -3.342 -11.153 68.023 1.00 74.33 O ATOM 232 CB TRP A 15 -5.367 -9.905 70.196 1.00 34.13 C ATOM 233 CG TRP A 15 -5.345 -9.691 71.673 1.00 51.05 C ATOM 234 CD1 TRP A 15 -5.923 -8.663 72.329 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.725 -10.531 72.685 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.685 -8.810 73.685 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.953 -9.951 73.954 1.00 34.20 C ATOM 238 CE3 TRP A 15 -3.989 -11.729 72.621 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.468 -10.539 75.123 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.501 -12.325 73.795 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.740 -11.731 75.043 1.00 14.45 C ATOM 0 H TRP A 15 -4.699 -7.538 69.986 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.208 -9.894 70.205 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.172 -9.325 69.745 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.566 -10.953 69.972 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.479 -7.858 71.872 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.010 -8.157 74.398 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.799 -12.192 71.664 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.653 -10.078 76.082 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -2.939 -13.245 73.737 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.362 -12.194 75.942 1.00 14.45 H new ATOM 252 N GLU A 16 -4.378 -9.339 67.196 1.00 74.21 N ATOM 253 CA GLU A 16 -4.313 -9.850 65.833 1.00 41.10 C ATOM 254 C GLU A 16 -2.876 -10.027 65.375 1.00 51.32 C ATOM 255 O GLU A 16 -2.567 -10.981 64.661 1.00 41.00 O ATOM 256 CB GLU A 16 -5.029 -8.882 64.878 1.00 2.25 C ATOM 257 CG GLU A 16 -6.530 -8.824 65.196 1.00 70.52 C ATOM 258 CD GLU A 16 -7.183 -10.191 64.999 1.00 51.23 C ATOM 259 OE1 GLU A 16 -6.588 -11.024 64.334 1.00 0.43 O ATOM 260 OE2 GLU A 16 -8.269 -10.384 65.517 1.00 3.24 O ATOM 0 H GLU A 16 -4.824 -8.427 67.299 1.00 74.21 H new ATOM 0 HA GLU A 16 -4.804 -10.823 65.819 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -4.594 -7.887 64.966 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -4.882 -9.204 63.847 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -6.675 -8.492 66.224 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.014 -8.089 64.552 1.00 70.52 H new ATOM 267 N ILE A 17 -1.987 -9.134 65.797 1.00 1.12 N ATOM 268 CA ILE A 17 -0.595 -9.281 65.407 1.00 74.12 C ATOM 269 C ILE A 17 -0.071 -10.613 65.933 1.00 52.43 C ATOM 270 O ILE A 17 0.607 -11.358 65.225 1.00 71.24 O ATOM 271 CB ILE A 17 0.243 -8.137 65.999 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.323 -6.765 65.590 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.680 -8.249 65.489 1.00 5.42 C ATOM 274 CD1 ILE A 17 -0.618 -6.716 64.088 1.00 11.10 C ATOM 0 H ILE A 17 -2.196 -8.329 66.388 1.00 1.12 H new ATOM 0 HA ILE A 17 -0.520 -9.251 64.320 1.00 74.12 H new ATOM 0 HB ILE A 17 0.213 -8.218 67.086 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.236 -6.563 66.150 1.00 21.11 H new ATOM 0 HG13 ILE A 17 0.390 -5.982 65.850 1.00 21.11 H new ATOM 0 HG21 ILE A 17 2.278 -7.439 65.906 1.00 5.42 H new ATOM 0 HG22 ILE A 17 2.101 -9.207 65.795 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.686 -8.181 64.401 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.017 -5.736 63.827 1.00 11.10 H new ATOM 0 HD12 ILE A 17 0.302 -6.894 63.531 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.349 -7.484 63.836 1.00 11.10 H new ATOM 286 N LEU A 18 -0.410 -10.897 67.191 1.00 13.32 N ATOM 287 CA LEU A 18 -0.002 -12.139 67.842 1.00 64.35 C ATOM 288 C LEU A 18 -0.591 -13.370 67.166 1.00 73.55 C ATOM 289 O LEU A 18 0.033 -14.431 67.123 1.00 1.11 O ATOM 290 CB LEU A 18 -0.480 -12.121 69.299 1.00 23.24 C ATOM 291 CG LEU A 18 0.086 -10.909 70.052 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.354 -10.994 71.516 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.627 -10.903 69.985 1.00 62.50 C ATOM 0 H LEU A 18 -0.969 -10.280 67.780 1.00 13.32 H new ATOM 0 HA LEU A 18 1.084 -12.199 67.775 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.569 -12.094 69.327 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.171 -13.040 69.798 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.287 -9.994 69.593 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.041 -10.139 72.065 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.443 -10.988 71.570 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.026 -11.915 71.957 1.00 51.45 H new ATOM 0 HD21 LEU A 18 2.011 -10.037 70.524 1.00 62.50 H new ATOM 0 HD22 LEU A 18 2.015 -11.815 70.440 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.946 -10.853 68.944 1.00 62.50 H new ATOM 305 N HIS A 19 -1.829 -13.236 66.705 1.00 44.31 N ATOM 306 CA HIS A 19 -2.536 -14.363 66.112 1.00 21.24 C ATOM 307 C HIS A 19 -1.857 -14.976 64.886 1.00 30.12 C ATOM 308 O HIS A 19 -1.756 -16.187 64.807 1.00 12.43 O ATOM 309 CB HIS A 19 -3.942 -13.912 65.726 1.00 12.43 C ATOM 310 CG HIS A 19 -4.725 -15.084 65.202 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.081 -16.157 66.005 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.238 -15.359 63.959 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.781 -17.018 65.243 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.905 -16.579 63.987 1.00 31.43 N ATOM 0 H HIS A 19 -2.360 -12.365 66.730 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.545 -15.146 66.870 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.447 -13.483 66.591 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.888 -13.130 64.968 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.139 -14.724 63.091 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.192 -17.950 65.603 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.386 -17.040 63.214 1.00 31.43 H new ATOM 323 N LEU A 20 -1.398 -14.144 63.949 1.00 53.41 N ATOM 324 CA LEU A 20 -0.765 -14.630 62.701 1.00 33.53 C ATOM 325 C LEU A 20 0.104 -15.881 62.916 1.00 54.01 C ATOM 326 O LEU A 20 1.299 -15.744 63.183 1.00 31.14 O ATOM 327 CB LEU A 20 0.112 -13.520 62.109 1.00 25.23 C ATOM 328 CG LEU A 20 -0.602 -12.168 62.193 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.185 -11.134 61.382 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.016 -12.288 61.618 1.00 14.15 C ATOM 0 H LEU A 20 -1.449 -13.128 64.022 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.573 -14.902 62.022 1.00 33.53 H new ATOM 0 HB2 LEU A 20 1.059 -13.471 62.646 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.347 -13.750 61.070 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.663 -11.857 63.236 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.318 -10.169 61.437 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.192 -11.042 61.789 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.242 -11.454 60.342 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.518 -11.322 61.681 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.959 -12.600 60.575 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.579 -13.027 62.188 1.00 14.15 H new ATOM 342 N PRO A 21 -0.427 -17.099 62.829 1.00 5.43 N ATOM 343 CA PRO A 21 0.423 -18.308 63.072 1.00 4.55 C ATOM 344 C PRO A 21 1.502 -18.487 62.000 1.00 42.01 C ATOM 345 O PRO A 21 2.612 -18.942 62.273 1.00 40.55 O ATOM 346 CB PRO A 21 -0.588 -19.469 63.068 1.00 51.03 C ATOM 347 CG PRO A 21 -1.723 -18.995 62.215 1.00 52.01 C ATOM 348 CD PRO A 21 -1.812 -17.476 62.419 1.00 10.12 C ATOM 0 HA PRO A 21 0.983 -18.239 64.004 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.143 -20.378 62.663 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.925 -19.702 64.078 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.548 -19.237 61.167 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.655 -19.481 62.503 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.113 -16.965 61.505 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.542 -17.216 63.185 1.00 10.12 H new ATOM 356 N ASN A 22 1.127 -18.140 60.772 1.00 21.44 N ATOM 357 CA ASN A 22 2.008 -18.263 59.611 1.00 1.13 C ATOM 358 C ASN A 22 3.308 -17.464 59.728 1.00 54.44 C ATOM 359 O ASN A 22 4.343 -17.882 59.206 1.00 64.32 O ATOM 360 CB ASN A 22 1.246 -17.833 58.351 1.00 64.41 C ATOM 361 CG ASN A 22 0.088 -18.799 58.095 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.086 -19.912 58.619 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.910 -18.441 57.324 1.00 41.12 N ATOM 0 H ASN A 22 0.204 -17.765 60.552 1.00 21.44 H new ATOM 0 HA ASN A 22 2.303 -19.311 59.553 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.866 -16.819 58.472 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.919 -17.821 57.494 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.684 -19.084 57.160 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.912 -17.519 56.888 1.00 41.12 H new ATOM 370 N LEU A 23 3.246 -16.291 60.362 1.00 72.44 N ATOM 371 CA LEU A 23 4.423 -15.414 60.469 1.00 24.15 C ATOM 372 C LEU A 23 5.221 -15.637 61.745 1.00 4.35 C ATOM 373 O LEU A 23 4.670 -15.930 62.808 1.00 20.33 O ATOM 374 CB LEU A 23 4.067 -13.919 60.360 1.00 62.31 C ATOM 375 CG LEU A 23 3.370 -13.551 59.027 1.00 5.24 C ATOM 376 CD1 LEU A 23 4.402 -13.487 57.894 1.00 2.41 C ATOM 377 CD2 LEU A 23 2.273 -14.542 58.644 1.00 50.21 C ATOM 0 H LEU A 23 2.404 -15.925 60.806 1.00 72.44 H new ATOM 0 HA LEU A 23 5.043 -15.693 59.617 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.415 -13.646 61.190 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.977 -13.328 60.462 1.00 62.31 H new ATOM 0 HG LEU A 23 2.904 -12.577 59.175 1.00 5.24 H new ATOM 0 HD11 LEU A 23 3.902 -13.228 56.961 1.00 2.41 H new ATOM 0 HD12 LEU A 23 5.151 -12.730 58.127 1.00 2.41 H new ATOM 0 HD13 LEU A 23 4.887 -14.457 57.788 1.00 2.41 H new ATOM 0 HD21 LEU A 23 1.818 -14.235 57.702 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.704 -15.537 58.532 1.00 50.21 H new ATOM 0 HD23 LEU A 23 1.512 -14.562 59.424 1.00 50.21 H new ATOM 389 N ASN A 24 6.541 -15.486 61.609 1.00 53.33 N ATOM 390 CA ASN A 24 7.461 -15.656 62.725 1.00 34.12 C ATOM 391 C ASN A 24 7.373 -14.458 63.667 1.00 21.20 C ATOM 392 O ASN A 24 6.685 -13.480 63.378 1.00 4.03 O ATOM 393 CB ASN A 24 8.891 -15.802 62.198 1.00 54.45 C ATOM 394 CG ASN A 24 9.354 -14.496 61.551 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.495 -14.400 61.097 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.531 -13.486 61.467 1.00 10.10 N ATOM 0 H ASN A 24 6.994 -15.244 60.728 1.00 53.33 H new ATOM 0 HA ASN A 24 7.188 -16.556 63.276 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.561 -16.069 63.015 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.937 -16.612 61.471 1.00 54.45 H new ATOM 0 HD21 ASN A 24 8.833 -12.618 61.025 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.586 -13.565 61.843 1.00 10.10 H new ATOM 403 N GLU A 25 8.026 -14.565 64.816 1.00 2.50 N ATOM 404 CA GLU A 25 7.966 -13.504 65.815 1.00 70.01 C ATOM 405 C GLU A 25 8.545 -12.167 65.329 1.00 23.41 C ATOM 406 O GLU A 25 8.054 -11.112 65.728 1.00 54.44 O ATOM 407 CB GLU A 25 8.746 -13.950 67.059 1.00 41.34 C ATOM 408 CG GLU A 25 8.073 -15.165 67.715 1.00 14.41 C ATOM 409 CD GLU A 25 6.665 -14.821 68.199 1.00 31.22 C ATOM 410 OE1 GLU A 25 6.371 -13.645 68.327 1.00 53.54 O ATOM 411 OE2 GLU A 25 5.903 -15.743 68.437 1.00 60.43 O ATOM 0 H GLU A 25 8.599 -15.367 65.079 1.00 2.50 H new ATOM 0 HA GLU A 25 6.911 -13.336 66.032 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.770 -14.201 66.782 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.801 -13.129 67.774 1.00 41.34 H new ATOM 0 HG2 GLU A 25 8.024 -15.987 67.001 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.676 -15.508 68.556 1.00 14.41 H new ATOM 418 N GLU A 26 9.594 -12.185 64.510 1.00 15.03 N ATOM 419 CA GLU A 26 10.177 -10.915 64.071 1.00 73.00 C ATOM 420 C GLU A 26 9.168 -10.071 63.287 1.00 60.10 C ATOM 421 O GLU A 26 9.125 -8.845 63.429 1.00 20.24 O ATOM 422 CB GLU A 26 11.404 -11.183 63.192 1.00 33.15 C ATOM 423 CG GLU A 26 12.107 -9.861 62.858 1.00 23.24 C ATOM 424 CD GLU A 26 13.266 -10.117 61.903 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.457 -11.264 61.531 1.00 64.52 O ATOM 426 OE2 GLU A 26 13.943 -9.164 61.556 1.00 33.33 O ATOM 0 H GLU A 26 10.044 -13.026 64.148 1.00 15.03 H new ATOM 0 HA GLU A 26 10.468 -10.359 64.962 1.00 73.00 H new ATOM 0 HB2 GLU A 26 12.093 -11.851 63.709 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.101 -11.686 62.274 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.399 -9.166 62.406 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.474 -9.393 63.772 1.00 23.24 H new ATOM 433 N GLN A 27 8.353 -10.727 62.464 1.00 53.11 N ATOM 434 CA GLN A 27 7.356 -10.005 61.679 1.00 10.33 C ATOM 435 C GLN A 27 6.399 -9.258 62.585 1.00 42.41 C ATOM 436 O GLN A 27 5.986 -8.134 62.294 1.00 34.43 O ATOM 437 CB GLN A 27 6.549 -11.001 60.850 1.00 64.43 C ATOM 438 CG GLN A 27 5.614 -10.271 59.873 1.00 31.30 C ATOM 439 CD GLN A 27 6.413 -9.614 58.754 1.00 54.30 C ATOM 440 OE1 GLN A 27 7.380 -10.193 58.256 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.043 -8.447 58.303 1.00 5.41 N ATOM 0 H GLN A 27 8.362 -11.737 62.325 1.00 53.11 H new ATOM 0 HA GLN A 27 7.875 -9.295 61.035 1.00 10.33 H new ATOM 0 HB2 GLN A 27 7.226 -11.651 60.295 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.964 -11.640 61.511 1.00 64.43 H new ATOM 0 HG2 GLN A 27 4.899 -10.976 59.450 1.00 31.30 H new ATOM 0 HG3 GLN A 27 5.039 -9.516 60.408 1.00 31.30 H new ATOM 0 HE21 GLN A 27 5.242 -7.971 58.718 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.555 -8.011 57.536 1.00 5.41 H new ATOM 450 N ARG A 28 6.033 -9.917 63.674 1.00 62.14 N ATOM 451 CA ARG A 28 5.098 -9.344 64.618 1.00 4.15 C ATOM 452 C ARG A 28 5.626 -8.044 65.191 1.00 35.40 C ATOM 453 O ARG A 28 4.871 -7.098 65.410 1.00 32.24 O ATOM 454 CB ARG A 28 4.872 -10.353 65.738 1.00 51.12 C ATOM 455 CG ARG A 28 4.227 -11.603 65.142 1.00 62.14 C ATOM 456 CD ARG A 28 3.906 -12.596 66.252 1.00 71.02 C ATOM 457 NE ARG A 28 3.463 -13.860 65.679 1.00 31.13 N ATOM 458 CZ ARG A 28 3.384 -14.962 66.416 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.735 -14.934 67.674 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.962 -16.075 65.880 1.00 12.35 N ATOM 0 H ARG A 28 6.371 -10.847 63.922 1.00 62.14 H new ATOM 0 HA ARG A 28 4.161 -9.122 64.108 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.818 -10.606 66.216 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.230 -9.926 66.508 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.316 -11.334 64.607 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.900 -12.060 64.416 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.788 -12.758 66.872 1.00 71.02 H new ATOM 0 HD3 ARG A 28 3.130 -12.190 66.901 1.00 71.02 H new ATOM 0 HE ARG A 28 3.208 -13.899 64.692 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.070 -14.065 68.091 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.674 -15.781 68.239 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.693 -16.098 64.896 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.901 -16.922 66.445 1.00 12.35 H new ATOM 474 N ASN A 29 6.930 -8.005 65.433 1.00 24.15 N ATOM 475 CA ASN A 29 7.537 -6.810 65.984 1.00 60.44 C ATOM 476 C ASN A 29 7.302 -5.603 65.087 1.00 75.34 C ATOM 477 O ASN A 29 7.090 -4.494 65.577 1.00 70.51 O ATOM 478 CB ASN A 29 9.039 -7.009 66.179 1.00 73.24 C ATOM 479 CG ASN A 29 9.601 -5.849 66.995 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.812 -5.760 67.200 1.00 23.13 O ATOM 481 ND2 ASN A 29 8.783 -4.949 67.478 1.00 22.23 N ATOM 0 H ASN A 29 7.575 -8.776 65.259 1.00 24.15 H new ATOM 0 HA ASN A 29 7.067 -6.624 66.950 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.229 -7.953 66.690 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.539 -7.064 65.212 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.148 -4.170 68.026 1.00 22.23 H new ATOM 0 HD22 ASN A 29 7.781 -5.026 67.306 1.00 22.23 H new ATOM 488 N GLY A 30 7.372 -5.810 63.770 1.00 62.31 N ATOM 489 CA GLY A 30 7.196 -4.689 62.855 1.00 31.33 C ATOM 490 C GLY A 30 5.850 -3.997 63.038 1.00 73.22 C ATOM 491 O GLY A 30 5.788 -2.767 63.058 1.00 3.32 O ATOM 0 H GLY A 30 7.544 -6.713 63.328 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.997 -3.967 63.011 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.282 -5.044 61.828 1.00 31.33 H new ATOM 495 N PHE A 31 4.773 -4.767 63.214 1.00 73.50 N ATOM 496 CA PHE A 31 3.479 -4.137 63.439 1.00 73.42 C ATOM 497 C PHE A 31 3.446 -3.344 64.741 1.00 41.15 C ATOM 498 O PHE A 31 2.846 -2.270 64.798 1.00 74.33 O ATOM 499 CB PHE A 31 2.308 -5.139 63.405 1.00 34.44 C ATOM 500 CG PHE A 31 2.079 -5.656 61.999 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.305 -4.892 61.116 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.609 -6.885 61.581 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.062 -5.348 59.817 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.360 -7.342 60.278 1.00 64.45 C ATOM 505 CZ PHE A 31 1.587 -6.571 59.398 1.00 32.21 C ATOM 0 H PHE A 31 4.771 -5.787 63.205 1.00 73.50 H new ATOM 0 HA PHE A 31 3.347 -3.446 62.607 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.519 -5.974 64.074 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.401 -4.658 63.772 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.894 -3.947 61.440 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.206 -7.477 62.259 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.468 -4.754 59.138 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.764 -8.289 59.952 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.398 -6.924 58.395 1.00 32.21 H new ATOM 515 N ILE A 32 4.057 -3.881 65.798 1.00 5.31 N ATOM 516 CA ILE A 32 4.024 -3.185 67.077 1.00 13.12 C ATOM 517 C ILE A 32 4.634 -1.794 66.977 1.00 53.33 C ATOM 518 O ILE A 32 4.029 -0.813 67.409 1.00 22.52 O ATOM 519 CB ILE A 32 4.800 -3.994 68.122 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.157 -5.379 68.270 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.759 -3.255 69.466 1.00 2.52 C ATOM 522 CD1 ILE A 32 4.996 -6.249 69.210 1.00 12.55 C ATOM 0 H ILE A 32 4.564 -4.766 65.794 1.00 5.31 H new ATOM 0 HA ILE A 32 2.980 -3.082 67.371 1.00 13.12 H new ATOM 0 HB ILE A 32 5.837 -4.110 67.806 1.00 3.21 H new ATOM 0 HG12 ILE A 32 3.144 -5.279 68.661 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.076 -5.857 67.294 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.310 -3.827 70.213 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.214 -2.271 69.354 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.724 -3.141 69.787 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.532 -7.230 69.309 1.00 12.55 H new ATOM 0 HD12 ILE A 32 6.000 -6.362 68.802 1.00 12.55 H new ATOM 0 HD13 ILE A 32 5.054 -5.775 70.190 1.00 12.55 H new ATOM 534 N GLN A 33 5.829 -1.703 66.393 1.00 33.25 N ATOM 535 CA GLN A 33 6.469 -0.403 66.247 1.00 44.43 C ATOM 536 C GLN A 33 5.653 0.520 65.349 1.00 41.02 C ATOM 537 O GLN A 33 5.534 1.718 65.608 1.00 62.52 O ATOM 538 CB GLN A 33 7.875 -0.587 65.673 1.00 11.33 C ATOM 539 CG GLN A 33 8.721 -1.382 66.671 1.00 23.13 C ATOM 540 CD GLN A 33 10.159 -1.491 66.174 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.927 -0.535 66.281 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.572 -2.610 65.644 1.00 22.34 N ATOM 0 H GLN A 33 6.359 -2.492 66.024 1.00 33.25 H new ATOM 0 HA GLN A 33 6.532 0.061 67.231 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.826 -1.112 64.719 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.333 0.383 65.480 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.701 -0.894 67.645 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.298 -2.378 66.805 1.00 23.13 H new ATOM 0 HE21 GLN A 33 9.932 -3.400 65.557 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.534 -2.695 65.317 1.00 22.34 H new ATOM 551 N SER A 34 5.090 -0.058 64.288 1.00 11.43 N ATOM 552 CA SER A 34 4.282 0.708 63.351 1.00 62.44 C ATOM 553 C SER A 34 3.070 1.315 64.033 1.00 44.14 C ATOM 554 O SER A 34 2.662 2.436 63.726 1.00 31.42 O ATOM 555 CB SER A 34 3.829 -0.194 62.204 1.00 73.44 C ATOM 556 OG SER A 34 3.179 0.594 61.217 1.00 55.11 O ATOM 0 H SER A 34 5.180 -1.048 64.060 1.00 11.43 H new ATOM 0 HA SER A 34 4.895 1.521 62.962 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.687 -0.708 61.769 1.00 73.44 H new ATOM 0 HB3 SER A 34 3.152 -0.963 62.576 1.00 73.44 H new ATOM 0 HG SER A 34 2.888 0.019 60.479 1.00 55.11 H new ATOM 562 N LEU A 35 2.486 0.548 64.947 1.00 61.32 N ATOM 563 CA LEU A 35 1.305 1.002 65.656 1.00 34.02 C ATOM 564 C LEU A 35 1.576 2.284 66.422 1.00 42.43 C ATOM 565 O LEU A 35 0.739 3.186 66.459 1.00 22.40 O ATOM 566 CB LEU A 35 0.882 -0.105 66.635 1.00 22.42 C ATOM 567 CG LEU A 35 -0.417 0.259 67.376 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.620 0.166 66.435 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.610 -0.722 68.538 1.00 41.21 C ATOM 0 H LEU A 35 2.811 -0.383 65.210 1.00 61.32 H new ATOM 0 HA LEU A 35 0.513 1.210 64.936 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.741 -1.039 66.090 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.679 -0.275 67.359 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.343 1.282 67.745 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.528 0.427 66.978 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.485 0.856 65.602 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.706 -0.851 66.053 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.527 -0.476 69.073 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.678 -1.738 68.149 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.238 -0.650 69.219 1.00 41.21 H new ATOM 581 N LYS A 36 2.746 2.363 67.038 1.00 14.21 N ATOM 582 CA LYS A 36 3.091 3.546 67.801 1.00 33.34 C ATOM 583 C LYS A 36 3.121 4.796 66.924 1.00 11.12 C ATOM 584 O LYS A 36 2.666 5.863 67.334 1.00 20.33 O ATOM 585 CB LYS A 36 4.455 3.334 68.471 1.00 73.11 C ATOM 586 CG LYS A 36 4.773 4.503 69.407 1.00 31.42 C ATOM 587 CD LYS A 36 6.163 4.295 70.020 1.00 4.15 C ATOM 588 CE LYS A 36 6.427 5.357 71.091 1.00 25.42 C ATOM 589 NZ LYS A 36 6.427 6.711 70.467 1.00 71.12 N ATOM 0 H LYS A 36 3.459 1.634 67.024 1.00 14.21 H new ATOM 0 HA LYS A 36 2.324 3.701 68.560 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.451 2.400 69.033 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.232 3.246 67.711 1.00 73.11 H new ATOM 0 HG2 LYS A 36 4.742 5.444 68.857 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.022 4.569 70.194 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.231 3.299 70.459 1.00 4.15 H new ATOM 0 HD3 LYS A 36 6.925 4.353 69.243 1.00 4.15 H new ATOM 0 HE2 LYS A 36 5.663 5.303 71.866 1.00 25.42 H new ATOM 0 HE3 LYS A 36 7.385 5.169 71.575 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 6.803 7.405 71.144 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 7.023 6.700 69.615 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 5.455 6.973 70.206 1.00 71.12 H new ATOM 603 N ASP A 37 3.689 4.664 65.724 1.00 24.34 N ATOM 604 CA ASP A 37 3.798 5.806 64.819 1.00 34.10 C ATOM 605 C ASP A 37 2.447 6.411 64.416 1.00 0.00 C ATOM 606 O ASP A 37 2.310 7.632 64.346 1.00 4.30 O ATOM 607 CB ASP A 37 4.541 5.372 63.557 1.00 73.02 C ATOM 608 CG ASP A 37 4.868 6.593 62.703 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.618 7.695 63.164 1.00 40.14 O ATOM 610 OD2 ASP A 37 5.359 6.409 61.602 1.00 72.31 O ATOM 0 H ASP A 37 4.075 3.792 65.362 1.00 24.34 H new ATOM 0 HA ASP A 37 4.339 6.581 65.361 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.459 4.849 63.826 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.930 4.672 62.987 1.00 73.02 H new ATOM 615 N ASP A 38 1.456 5.558 64.135 1.00 14.53 N ATOM 616 CA ASP A 38 0.123 6.035 63.721 1.00 52.01 C ATOM 617 C ASP A 38 -1.006 5.305 64.448 1.00 55.12 C ATOM 618 O ASP A 38 -1.678 4.480 63.830 1.00 54.45 O ATOM 619 CB ASP A 38 -0.038 5.814 62.214 1.00 64.33 C ATOM 620 CG ASP A 38 0.359 4.386 61.853 1.00 75.33 C ATOM 621 OD1 ASP A 38 0.742 3.655 62.752 1.00 43.12 O ATOM 622 OD2 ASP A 38 0.276 4.046 60.685 1.00 43.15 O ATOM 0 H ASP A 38 1.545 4.543 64.185 1.00 14.53 H new ATOM 0 HA ASP A 38 0.056 7.093 63.976 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -1.071 5.999 61.919 1.00 64.33 H new ATOM 0 HB3 ASP A 38 0.582 6.523 61.665 1.00 64.33 H new ATOM 627 N PRO A 39 -1.263 5.549 65.704 1.00 2.35 N ATOM 628 CA PRO A 39 -2.369 4.826 66.389 1.00 63.52 C ATOM 629 C PRO A 39 -3.720 5.064 65.697 1.00 2.21 C ATOM 630 O PRO A 39 -4.596 4.200 65.723 1.00 61.23 O ATOM 631 CB PRO A 39 -2.345 5.380 67.830 1.00 53.14 C ATOM 632 CG PRO A 39 -1.564 6.660 67.756 1.00 51.34 C ATOM 633 CD PRO A 39 -0.576 6.497 66.598 1.00 64.23 C ATOM 0 HA PRO A 39 -2.238 3.744 66.364 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -3.355 5.558 68.199 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.876 4.673 68.514 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -2.226 7.509 67.585 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -1.038 6.849 68.692 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.376 7.447 66.102 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.383 6.107 66.938 1.00 64.23 H new ATOM 641 N SER A 40 -3.879 6.233 65.072 1.00 4.33 N ATOM 642 CA SER A 40 -5.128 6.546 64.374 1.00 13.21 C ATOM 643 C SER A 40 -5.411 5.540 63.262 1.00 51.10 C ATOM 644 O SER A 40 -6.559 5.167 63.017 1.00 32.13 O ATOM 645 CB SER A 40 -5.048 7.951 63.777 1.00 51.14 C ATOM 646 OG SER A 40 -6.317 8.307 63.247 1.00 23.14 O ATOM 0 H SER A 40 -3.172 6.967 65.034 1.00 4.33 H new ATOM 0 HA SER A 40 -5.940 6.494 65.099 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.746 8.667 64.541 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.291 7.983 62.993 1.00 51.14 H new ATOM 0 HG SER A 40 -6.271 9.208 62.864 1.00 23.14 H new ATOM 652 N GLN A 41 -4.346 5.110 62.592 1.00 64.11 N ATOM 653 CA GLN A 41 -4.447 4.146 61.494 1.00 21.21 C ATOM 654 C GLN A 41 -4.395 2.706 61.963 1.00 63.34 C ATOM 655 O GLN A 41 -4.295 1.797 61.145 1.00 64.12 O ATOM 656 CB GLN A 41 -3.383 4.404 60.433 1.00 4.21 C ATOM 657 CG GLN A 41 -3.641 5.775 59.815 1.00 53.11 C ATOM 658 CD GLN A 41 -2.596 6.084 58.758 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.489 5.545 58.793 1.00 23.22 O ATOM 660 NE2 GLN A 41 -2.919 6.869 57.772 1.00 31.31 N ATOM 0 H GLN A 41 -3.393 5.416 62.791 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.430 4.297 61.048 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.388 4.370 60.877 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.417 3.630 59.666 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -4.636 5.799 59.370 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.620 6.540 60.591 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -3.838 7.311 57.752 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.253 7.043 57.019 1.00 31.31 H new ATOM 669 N SER A 42 -4.455 2.481 63.264 1.00 22.41 N ATOM 670 CA SER A 42 -4.393 1.118 63.755 1.00 32.10 C ATOM 671 C SER A 42 -5.473 0.288 63.094 1.00 23.14 C ATOM 672 O SER A 42 -5.256 -0.886 62.799 1.00 21.14 O ATOM 673 CB SER A 42 -4.597 1.090 65.267 1.00 2.01 C ATOM 674 OG SER A 42 -4.419 -0.239 65.734 1.00 23.11 O ATOM 0 H SER A 42 -4.544 3.202 63.980 1.00 22.41 H new ATOM 0 HA SER A 42 -3.412 0.706 63.517 1.00 32.10 H new ATOM 0 HB2 SER A 42 -3.888 1.758 65.755 1.00 2.01 H new ATOM 0 HB3 SER A 42 -5.596 1.447 65.519 1.00 2.01 H new ATOM 0 HG SER A 42 -4.547 -0.264 66.705 1.00 23.11 H new ATOM 680 N ALA A 43 -6.626 0.885 62.834 1.00 65.21 N ATOM 681 CA ALA A 43 -7.669 0.130 62.174 1.00 63.33 C ATOM 682 C ALA A 43 -7.203 -0.289 60.783 1.00 54.34 C ATOM 683 O ALA A 43 -7.429 -1.424 60.357 1.00 22.33 O ATOM 684 CB ALA A 43 -8.918 0.999 62.032 1.00 1.04 C ATOM 0 H ALA A 43 -6.855 1.853 63.061 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.896 -0.755 62.769 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.703 0.429 61.535 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.262 1.305 63.020 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.681 1.883 61.440 1.00 1.04 H new ATOM 690 N ASN A 44 -6.531 0.630 60.081 1.00 0.42 N ATOM 691 CA ASN A 44 -6.028 0.313 58.751 1.00 64.12 C ATOM 692 C ASN A 44 -5.042 -0.846 58.805 1.00 64.33 C ATOM 693 O ASN A 44 -5.026 -1.713 57.932 1.00 73.11 O ATOM 694 CB ASN A 44 -5.306 1.528 58.171 1.00 33.42 C ATOM 695 CG ASN A 44 -6.248 2.723 58.051 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.407 2.567 57.669 1.00 74.23 O ATOM 697 ND2 ASN A 44 -5.819 3.909 58.397 1.00 54.12 N ATOM 0 H ASN A 44 -6.329 1.576 60.406 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.878 0.037 58.127 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.461 1.790 58.807 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.902 1.280 57.190 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -6.447 4.712 58.351 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -4.857 4.031 58.713 1.00 54.12 H new ATOM 704 N LEU A 45 -4.215 -0.841 59.851 1.00 41.32 N ATOM 705 CA LEU A 45 -3.214 -1.884 60.029 1.00 63.54 C ATOM 706 C LEU A 45 -3.843 -3.245 60.239 1.00 61.15 C ATOM 707 O LEU A 45 -3.305 -4.261 59.799 1.00 54.24 O ATOM 708 CB LEU A 45 -2.307 -1.558 61.226 1.00 51.25 C ATOM 709 CG LEU A 45 -1.602 -0.204 61.031 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.629 0.027 62.194 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.822 -0.191 59.700 1.00 11.44 C ATOM 0 H LEU A 45 -4.221 -0.129 60.582 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.624 -1.918 59.113 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.900 -1.535 62.140 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.563 -2.345 61.348 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.351 0.588 61.007 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.126 0.985 62.062 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.181 0.033 63.134 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.112 -0.772 62.213 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.329 0.773 59.577 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.073 -0.983 59.709 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.512 -0.354 58.872 1.00 11.44 H new ATOM 723 N LEU A 46 -4.963 -3.272 60.948 1.00 71.41 N ATOM 724 CA LEU A 46 -5.601 -4.541 61.229 1.00 61.10 C ATOM 725 C LEU A 46 -5.960 -5.245 59.936 1.00 31.50 C ATOM 726 O LEU A 46 -5.762 -6.452 59.802 1.00 54.02 O ATOM 727 CB LEU A 46 -6.861 -4.281 62.069 1.00 60.53 C ATOM 728 CG LEU A 46 -7.456 -5.605 62.617 1.00 44.45 C ATOM 729 CD1 LEU A 46 -8.255 -5.309 63.895 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.397 -6.269 61.589 1.00 0.20 C ATOM 0 H LEU A 46 -5.435 -2.452 61.328 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.918 -5.185 61.784 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.617 -3.618 62.899 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.607 -3.769 61.461 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.631 -6.286 62.824 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.675 -6.236 64.284 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.596 -4.868 64.642 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -9.062 -4.613 63.667 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.796 -7.194 62.005 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -9.219 -5.591 61.357 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.842 -6.491 60.678 1.00 0.20 H new ATOM 742 N ALA A 47 -6.443 -4.486 58.957 1.00 34.35 N ATOM 743 CA ALA A 47 -6.765 -5.085 57.675 1.00 53.05 C ATOM 744 C ALA A 47 -5.501 -5.558 56.983 1.00 12.35 C ATOM 745 O ALA A 47 -5.473 -6.606 56.342 1.00 23.24 O ATOM 746 CB ALA A 47 -7.482 -4.072 56.784 1.00 33.42 C ATOM 0 H ALA A 47 -6.615 -3.483 59.026 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.420 -5.939 57.849 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.718 -4.534 55.825 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.404 -3.750 57.268 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.836 -3.209 56.622 1.00 33.42 H new ATOM 752 N GLU A 48 -4.462 -4.737 57.107 1.00 4.11 N ATOM 753 CA GLU A 48 -3.187 -5.017 56.481 1.00 71.31 C ATOM 754 C GLU A 48 -2.554 -6.300 56.993 1.00 53.14 C ATOM 755 O GLU A 48 -1.917 -7.027 56.229 1.00 1.34 O ATOM 756 CB GLU A 48 -2.252 -3.831 56.743 1.00 1.10 C ATOM 757 CG GLU A 48 -0.938 -4.011 55.986 1.00 43.35 C ATOM 758 CD GLU A 48 -1.181 -3.895 54.487 1.00 0.13 C ATOM 759 OE1 GLU A 48 -2.154 -3.261 54.113 1.00 22.11 O ATOM 760 OE2 GLU A 48 -0.394 -4.443 53.735 1.00 1.25 O ATOM 0 H GLU A 48 -4.486 -3.868 57.641 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.353 -5.157 55.413 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -2.734 -2.904 56.432 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -2.055 -3.745 57.811 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -0.218 -3.257 56.306 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -0.505 -4.984 56.218 1.00 43.35 H new ATOM 767 N ALA A 49 -2.698 -6.576 58.284 1.00 33.23 N ATOM 768 CA ALA A 49 -2.087 -7.776 58.827 1.00 2.00 C ATOM 769 C ALA A 49 -2.696 -9.032 58.220 1.00 71.01 C ATOM 770 O ALA A 49 -1.984 -9.987 57.910 1.00 35.52 O ATOM 771 CB ALA A 49 -2.273 -7.809 60.344 1.00 23.43 C ATOM 0 H ALA A 49 -3.215 -6.005 58.953 1.00 33.23 H new ATOM 0 HA ALA A 49 -1.026 -7.753 58.580 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.813 -8.711 60.747 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.802 -6.932 60.788 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.337 -7.808 60.580 1.00 23.43 H new ATOM 777 N LYS A 50 -4.018 -9.033 58.056 1.00 4.25 N ATOM 778 CA LYS A 50 -4.681 -10.198 57.488 1.00 23.31 C ATOM 779 C LYS A 50 -4.204 -10.492 56.069 1.00 72.12 C ATOM 780 O LYS A 50 -4.035 -11.652 55.697 1.00 75.31 O ATOM 781 CB LYS A 50 -6.198 -9.971 57.468 1.00 25.20 C ATOM 782 CG LYS A 50 -6.744 -9.670 58.879 1.00 15.54 C ATOM 783 CD LYS A 50 -6.548 -10.863 59.828 1.00 73.13 C ATOM 784 CE LYS A 50 -7.295 -10.591 61.135 1.00 33.33 C ATOM 785 NZ LYS A 50 -7.237 -11.803 61.999 1.00 30.21 N ATOM 0 H LYS A 50 -4.635 -8.259 58.302 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.431 -11.054 58.115 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.434 -9.142 56.801 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.694 -10.855 57.066 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.239 -8.794 59.286 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -7.804 -9.426 58.815 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -6.921 -11.777 59.365 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -5.487 -11.016 60.026 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -6.849 -9.741 61.651 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.332 -10.329 60.926 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -7.243 -11.517 62.999 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -8.062 -12.406 61.807 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -6.366 -12.333 61.795 1.00 30.21 H new ATOM 799 N LYS A 51 -4.007 -9.442 55.266 1.00 23.43 N ATOM 800 CA LYS A 51 -3.570 -9.646 53.888 1.00 54.50 C ATOM 801 C LYS A 51 -2.218 -10.336 53.808 1.00 75.32 C ATOM 802 O LYS A 51 -1.999 -11.182 52.943 1.00 61.01 O ATOM 803 CB LYS A 51 -3.483 -8.307 53.143 1.00 24.15 C ATOM 804 CG LYS A 51 -4.830 -7.557 53.157 1.00 5.50 C ATOM 805 CD LYS A 51 -5.920 -8.339 52.407 1.00 53.11 C ATOM 806 CE LYS A 51 -7.157 -7.452 52.260 1.00 31.35 C ATOM 807 NZ LYS A 51 -6.828 -6.277 51.404 1.00 54.42 N ATOM 0 H LYS A 51 -4.140 -8.468 55.539 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.315 -10.289 53.420 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -2.715 -7.684 53.602 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -3.176 -8.484 52.112 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -5.144 -7.391 54.187 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -4.706 -6.575 52.700 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -5.557 -8.644 51.426 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -6.172 -9.249 52.951 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -7.975 -8.021 51.817 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -7.496 -7.117 53.240 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -7.556 -6.168 50.669 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -6.797 -5.418 51.990 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -5.901 -6.423 50.955 1.00 54.42 H new ATOM 821 N LEU A 52 -1.303 -9.967 54.700 1.00 14.24 N ATOM 822 CA LEU A 52 0.018 -10.572 54.670 1.00 55.12 C ATOM 823 C LEU A 52 -0.069 -12.072 54.900 1.00 73.34 C ATOM 824 O LEU A 52 0.663 -12.849 54.287 1.00 73.02 O ATOM 825 CB LEU A 52 0.920 -9.919 55.732 1.00 71.21 C ATOM 826 CG LEU A 52 2.359 -10.467 55.640 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.062 -9.928 54.382 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.137 -10.024 56.885 1.00 45.20 C ATOM 0 H LEU A 52 -1.448 -9.272 55.432 1.00 14.24 H new ATOM 0 HA LEU A 52 0.452 -10.405 53.684 1.00 55.12 H new ATOM 0 HB2 LEU A 52 0.928 -8.838 55.594 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.516 -10.110 56.726 1.00 71.21 H new ATOM 0 HG LEU A 52 2.325 -11.555 55.581 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.076 -10.325 54.334 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.509 -10.237 53.495 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.100 -8.840 54.425 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.157 -10.406 56.832 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.159 -8.935 56.932 1.00 45.20 H new ATOM 0 HD23 LEU A 52 2.649 -10.416 57.777 1.00 45.20 H new ATOM 840 N ASN A 53 -0.950 -12.476 55.813 1.00 30.55 N ATOM 841 CA ASN A 53 -1.087 -13.890 56.125 1.00 12.22 C ATOM 842 C ASN A 53 -1.449 -14.724 54.905 1.00 20.35 C ATOM 843 O ASN A 53 -0.916 -15.823 54.720 1.00 22.15 O ATOM 844 CB ASN A 53 -2.180 -14.056 57.184 1.00 4.55 C ATOM 845 CG ASN A 53 -2.237 -15.498 57.675 1.00 21.40 C ATOM 846 OD1 ASN A 53 -3.133 -16.251 57.292 1.00 11.02 O ATOM 847 ND2 ASN A 53 -1.346 -15.919 58.529 1.00 12.51 N ATOM 0 H ASN A 53 -1.566 -11.856 56.338 1.00 30.55 H new ATOM 0 HA ASN A 53 -0.123 -14.245 56.490 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.985 -13.388 58.023 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -3.145 -13.770 56.766 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -1.390 -16.875 58.882 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.605 -15.292 58.844 1.00 12.51 H new ATOM 854 N ASP A 54 -2.369 -14.212 54.086 1.00 50.01 N ATOM 855 CA ASP A 54 -2.791 -14.943 52.896 1.00 62.34 C ATOM 856 C ASP A 54 -1.672 -15.161 51.879 1.00 11.11 C ATOM 857 O ASP A 54 -1.562 -16.238 51.293 1.00 73.25 O ATOM 858 CB ASP A 54 -3.943 -14.194 52.221 1.00 11.40 C ATOM 859 CG ASP A 54 -4.537 -15.049 51.106 1.00 5.23 C ATOM 860 OD1 ASP A 54 -4.106 -16.181 50.963 1.00 44.54 O ATOM 861 OD2 ASP A 54 -5.412 -14.559 50.412 1.00 12.01 O ATOM 0 H ASP A 54 -2.827 -13.311 54.223 1.00 50.01 H new ATOM 0 HA ASP A 54 -3.105 -15.930 53.235 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.712 -13.954 52.955 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.584 -13.249 51.814 1.00 11.40 H new