USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 ASN : amide:sc= -1.91! K(o=-3.7!,f=-0.91) USER MOD Set 1.2: A 33 GLN : amide:sc= -1.84! C(o=-3.7!,f=-0.91!) USER MOD Single : A 11 GLN : amide:sc= -0.805 K(o=-0.8,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=-0.000899 K(o=-0.0009,f=-1.5!) USER MOD Single : A 24 ASN : amide:sc= -6.98! C(o=-7!,f=-0.9!) USER MOD Single : A 27 GLN : amide:sc= -0.397 K(o=-0.4,f=-0.99) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 42 SER OG : rot 180:sc=-0.000716 USER MOD Single : A 44 ASN : amide:sc= -1.98 K(o=-2,f=-0.44) USER MOD Single : A 50 LYS NZ :NH3+ -158:sc= -0.255 (180deg=-0.992) USER MOD Single : A 51 LYS NZ :NH3+ 145:sc= -0.146 (180deg=-1.14) USER MOD Single : A 53 ASN : amide:sc= -3.45! K(o=-3.5!,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.432 -2.598 71.156 1.00 23.31 N ATOM 168 CA GLN A 11 -6.921 -3.830 71.745 1.00 35.21 C ATOM 169 C GLN A 11 -7.196 -5.047 70.873 1.00 31.32 C ATOM 170 O GLN A 11 -6.350 -5.934 70.767 1.00 14.42 O ATOM 171 CB GLN A 11 -7.558 -4.041 73.120 1.00 43.44 C ATOM 172 CG GLN A 11 -6.878 -5.213 73.829 1.00 25.43 C ATOM 173 CD GLN A 11 -7.488 -5.409 75.212 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.290 -4.589 75.658 1.00 45.33 O ATOM 175 NE2 GLN A 11 -7.157 -6.454 75.918 1.00 62.12 N ATOM 0 HA GLN A 11 -5.840 -3.725 71.834 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.461 -3.136 73.719 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.624 -4.239 73.011 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.993 -6.122 73.239 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.808 -5.024 73.918 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -6.492 -7.132 75.545 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -7.563 -6.594 76.843 1.00 62.12 H new ATOM 184 N ASN A 12 -8.363 -5.103 70.247 1.00 13.41 N ATOM 185 CA ASN A 12 -8.669 -6.247 69.401 1.00 72.10 C ATOM 186 C ASN A 12 -7.606 -6.421 68.324 1.00 64.04 C ATOM 187 O ASN A 12 -7.211 -7.541 67.999 1.00 71.12 O ATOM 188 CB ASN A 12 -10.035 -6.057 68.738 1.00 65.50 C ATOM 189 CG ASN A 12 -10.433 -7.325 67.989 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.384 -7.362 66.760 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.819 -8.374 68.659 1.00 22.34 N ATOM 0 H ASN A 12 -9.093 -4.393 70.305 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.686 -7.139 70.027 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.785 -5.820 69.493 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.999 -5.214 68.048 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -11.081 -9.227 68.165 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.859 -8.342 69.678 1.00 22.34 H new ATOM 198 N ALA A 13 -7.147 -5.303 67.769 1.00 31.21 N ATOM 199 CA ALA A 13 -6.132 -5.349 66.726 1.00 71.52 C ATOM 200 C ALA A 13 -4.806 -5.910 67.234 1.00 24.53 C ATOM 201 O ALA A 13 -4.102 -6.613 66.509 1.00 54.55 O ATOM 202 CB ALA A 13 -5.912 -3.936 66.163 1.00 63.24 C ATOM 0 H ALA A 13 -7.458 -4.365 68.021 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.492 -6.017 65.944 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.152 -3.970 65.382 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.846 -3.562 65.744 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.581 -3.273 66.963 1.00 63.24 H new ATOM 208 N PHE A 14 -4.455 -5.572 68.469 1.00 65.22 N ATOM 209 CA PHE A 14 -3.192 -6.033 69.030 1.00 35.44 C ATOM 210 C PHE A 14 -3.119 -7.558 69.058 1.00 4.41 C ATOM 211 O PHE A 14 -2.115 -8.146 68.655 1.00 71.43 O ATOM 212 CB PHE A 14 -3.047 -5.457 70.442 1.00 55.01 C ATOM 213 CG PHE A 14 -1.690 -5.788 71.015 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.590 -4.975 70.711 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.529 -6.894 71.859 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.668 -5.268 71.247 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.270 -7.185 72.397 1.00 42.42 C ATOM 218 CZ PHE A 14 0.829 -6.373 72.090 1.00 2.31 C ATOM 0 H PHE A 14 -5.016 -4.991 69.091 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.372 -5.686 68.402 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -3.182 -4.376 70.415 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.828 -5.860 71.087 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.714 -4.121 70.062 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.376 -7.522 72.095 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.515 -4.641 71.010 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.146 -8.037 73.050 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.800 -6.600 72.504 1.00 2.31 H new ATOM 228 N TRP A 15 -4.196 -8.195 69.512 1.00 12.23 N ATOM 229 CA TRP A 15 -4.248 -9.655 69.560 1.00 25.15 C ATOM 230 C TRP A 15 -4.104 -10.310 68.194 1.00 25.25 C ATOM 231 O TRP A 15 -3.495 -11.373 68.078 1.00 74.33 O ATOM 232 CB TRP A 15 -5.549 -10.125 70.223 1.00 34.13 C ATOM 233 CG TRP A 15 -5.489 -9.840 71.686 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.124 -8.835 72.326 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.753 -10.577 72.699 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.821 -8.907 73.675 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.978 -9.967 73.953 1.00 34.20 C ATOM 238 CE3 TRP A 15 -3.917 -11.709 72.645 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.393 -10.461 75.120 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.326 -12.210 73.817 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.565 -11.586 75.053 1.00 14.45 C ATOM 0 H TRP A 15 -5.038 -7.728 69.849 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.390 -9.968 70.155 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.403 -9.615 69.776 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.691 -11.192 70.055 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.762 -8.097 71.863 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.176 -8.258 74.377 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.729 -12.194 71.699 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.578 -9.978 76.068 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -2.685 -13.078 73.768 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.109 -11.975 75.951 1.00 14.45 H new ATOM 252 N GLU A 16 -4.689 -9.710 67.164 1.00 74.21 N ATOM 253 CA GLU A 16 -4.617 -10.319 65.846 1.00 41.10 C ATOM 254 C GLU A 16 -3.182 -10.413 65.353 1.00 51.32 C ATOM 255 O GLU A 16 -2.814 -11.387 64.697 1.00 41.00 O ATOM 256 CB GLU A 16 -5.468 -9.534 64.848 1.00 2.25 C ATOM 257 CG GLU A 16 -6.938 -9.628 65.263 1.00 70.52 C ATOM 258 CD GLU A 16 -7.820 -8.917 64.244 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.274 -8.275 63.366 1.00 3.24 O ATOM 260 OE2 GLU A 16 -9.029 -9.034 64.351 1.00 0.43 O ATOM 0 H GLU A 16 -5.203 -8.830 67.213 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.010 -11.332 65.928 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.151 -8.492 64.821 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.334 -9.934 63.843 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.234 -10.674 65.344 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.075 -9.181 66.248 1.00 70.52 H new ATOM 267 N ILE A 17 -2.357 -9.422 65.681 1.00 1.12 N ATOM 268 CA ILE A 17 -0.967 -9.480 65.256 1.00 74.12 C ATOM 269 C ILE A 17 -0.316 -10.725 65.847 1.00 52.43 C ATOM 270 O ILE A 17 0.414 -11.447 65.171 1.00 71.24 O ATOM 271 CB ILE A 17 -0.214 -8.234 65.744 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.903 -6.942 65.264 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.216 -8.265 65.202 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.250 -7.025 63.774 1.00 11.10 C ATOM 0 H ILE A 17 -2.617 -8.597 66.221 1.00 1.12 H new ATOM 0 HA ILE A 17 -0.926 -9.518 64.167 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.211 -8.241 66.834 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.811 -6.773 65.843 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.248 -6.089 65.441 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.755 -7.382 65.546 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.722 -9.161 65.561 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.192 -8.274 64.112 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.735 -6.100 63.461 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.338 -7.170 63.195 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.924 -7.864 63.604 1.00 11.10 H new ATOM 286 N LEU A 18 -0.602 -10.966 67.125 1.00 13.32 N ATOM 287 CA LEU A 18 -0.064 -12.127 67.822 1.00 64.35 C ATOM 288 C LEU A 18 -0.555 -13.436 67.213 1.00 73.55 C ATOM 289 O LEU A 18 0.163 -14.437 67.192 1.00 1.11 O ATOM 290 CB LEU A 18 -0.510 -12.082 69.288 1.00 23.24 C ATOM 291 CG LEU A 18 -0.050 -10.779 69.964 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.427 -10.823 71.451 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.475 -10.609 69.826 1.00 62.50 C ATOM 0 H LEU A 18 -1.203 -10.372 67.696 1.00 13.32 H new ATOM 0 HA LEU A 18 1.022 -12.091 67.735 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.596 -12.162 69.344 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.100 -12.938 69.823 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.541 -9.935 69.479 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.103 -9.902 71.936 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.508 -10.925 71.549 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.062 -11.674 71.925 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.783 -9.682 70.310 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.979 -11.451 70.300 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.743 -10.574 68.770 1.00 62.50 H new ATOM 305 N HIS A 19 -1.812 -13.431 66.782 1.00 44.31 N ATOM 306 CA HIS A 19 -2.439 -14.633 66.244 1.00 21.24 C ATOM 307 C HIS A 19 -1.750 -15.225 65.008 1.00 30.12 C ATOM 308 O HIS A 19 -1.575 -16.431 64.939 1.00 12.43 O ATOM 309 CB HIS A 19 -3.896 -14.326 65.899 1.00 12.43 C ATOM 310 CG HIS A 19 -4.577 -15.587 65.443 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.795 -16.659 66.294 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.097 -15.962 64.229 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.421 -17.618 65.587 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.629 -17.244 64.323 1.00 31.43 N ATOM 0 H HIS A 19 -2.416 -12.609 66.795 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.351 -15.387 67.026 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.409 -13.917 66.769 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.944 -13.570 65.116 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.094 -15.354 63.336 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.719 -18.573 65.993 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.081 -17.783 63.584 1.00 31.43 H new ATOM 323 N LEU A 20 -1.382 -14.377 64.044 1.00 53.41 N ATOM 324 CA LEU A 20 -0.762 -14.838 62.780 1.00 33.53 C ATOM 325 C LEU A 20 0.163 -16.055 62.982 1.00 54.01 C ATOM 326 O LEU A 20 1.354 -15.873 63.239 1.00 31.14 O ATOM 327 CB LEU A 20 0.058 -13.695 62.158 1.00 25.23 C ATOM 328 CG LEU A 20 -0.686 -12.360 62.268 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.136 -11.264 61.582 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.048 -12.466 61.580 1.00 14.15 C ATOM 0 H LEU A 20 -1.499 -13.366 64.106 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.575 -15.140 62.120 1.00 33.53 H new ATOM 0 HB2 LEU A 20 1.022 -13.620 62.660 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.261 -13.917 61.110 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.829 -12.115 63.321 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.391 -10.313 61.658 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.108 -11.181 62.068 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.276 -11.518 60.531 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.572 -11.514 61.662 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.906 -12.713 60.528 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.638 -13.247 62.059 1.00 14.15 H new ATOM 342 N PRO A 21 -0.334 -17.292 62.906 1.00 5.43 N ATOM 343 CA PRO A 21 0.544 -18.487 63.147 1.00 4.55 C ATOM 344 C PRO A 21 1.638 -18.663 62.084 1.00 42.01 C ATOM 345 O PRO A 21 2.753 -19.090 62.380 1.00 40.55 O ATOM 346 CB PRO A 21 -0.441 -19.669 63.153 1.00 51.03 C ATOM 347 CG PRO A 21 -1.596 -19.219 62.314 1.00 52.01 C ATOM 348 CD PRO A 21 -1.715 -17.702 62.517 1.00 10.12 C ATOM 0 HA PRO A 21 1.105 -18.391 64.077 1.00 4.55 H new ATOM 0 HB2 PRO A 21 0.019 -20.567 62.741 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.761 -19.911 64.167 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.429 -19.458 61.264 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.514 -19.724 62.614 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.041 -17.200 61.606 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.440 -17.457 63.293 1.00 10.12 H new ATOM 356 N ASN A 22 1.286 -18.336 60.844 1.00 21.44 N ATOM 357 CA ASN A 22 2.204 -18.459 59.711 1.00 1.13 C ATOM 358 C ASN A 22 3.475 -17.640 59.894 1.00 54.44 C ATOM 359 O ASN A 22 4.543 -18.003 59.401 1.00 64.32 O ATOM 360 CB ASN A 22 1.505 -18.026 58.421 1.00 64.41 C ATOM 361 CG ASN A 22 0.352 -18.971 58.103 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.284 -20.075 58.644 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.559 -18.607 57.241 1.00 41.12 N ATOM 0 H ASN A 22 0.363 -17.980 60.595 1.00 21.44 H new ATOM 0 HA ASN A 22 2.494 -19.508 59.652 1.00 1.13 H new ATOM 0 HB2 ASN A 22 1.131 -17.007 58.526 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.218 -18.021 57.597 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.328 -19.238 57.015 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.501 -17.692 56.794 1.00 41.12 H new ATOM 370 N LEU A 23 3.327 -16.498 60.549 1.00 72.44 N ATOM 371 CA LEU A 23 4.430 -15.562 60.745 1.00 24.15 C ATOM 372 C LEU A 23 5.178 -15.766 62.053 1.00 4.35 C ATOM 373 O LEU A 23 4.587 -16.046 63.096 1.00 20.33 O ATOM 374 CB LEU A 23 3.905 -14.120 60.687 1.00 62.31 C ATOM 375 CG LEU A 23 3.357 -13.779 59.282 1.00 5.24 C ATOM 376 CD1 LEU A 23 1.945 -14.375 59.033 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.314 -12.250 59.122 1.00 50.21 C ATOM 0 H LEU A 23 2.444 -16.193 60.959 1.00 72.44 H new ATOM 0 HA LEU A 23 5.139 -15.754 59.939 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.118 -13.987 61.429 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.707 -13.428 60.945 1.00 62.31 H new ATOM 0 HG LEU A 23 4.024 -14.225 58.545 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.608 -14.106 58.032 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.987 -15.461 59.122 1.00 2.41 H new ATOM 0 HD13 LEU A 23 1.247 -13.978 59.770 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.929 -11.998 58.134 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.663 -11.822 59.885 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.319 -11.844 59.234 1.00 50.21 H new ATOM 389 N ASN A 24 6.498 -15.583 61.976 1.00 53.33 N ATOM 390 CA ASN A 24 7.356 -15.701 63.144 1.00 34.12 C ATOM 391 C ASN A 24 7.270 -14.409 63.943 1.00 21.20 C ATOM 392 O ASN A 24 6.624 -13.453 63.515 1.00 4.03 O ATOM 393 CB ASN A 24 8.806 -15.987 62.732 1.00 54.45 C ATOM 394 CG ASN A 24 9.438 -14.771 62.055 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.615 -14.810 61.695 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.729 -13.699 61.843 1.00 10.10 N ATOM 0 H ASN A 24 6.991 -15.352 61.113 1.00 53.33 H new ATOM 0 HA ASN A 24 7.021 -16.537 63.758 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.389 -16.261 63.611 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.833 -16.839 62.053 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.149 -12.893 61.379 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.754 -13.665 62.141 1.00 10.10 H new ATOM 403 N GLU A 25 7.872 -14.388 65.116 1.00 2.50 N ATOM 404 CA GLU A 25 7.790 -13.208 65.963 1.00 70.01 C ATOM 405 C GLU A 25 8.402 -11.947 65.336 1.00 23.41 C ATOM 406 O GLU A 25 7.920 -10.846 65.600 1.00 54.44 O ATOM 407 CB GLU A 25 8.503 -13.491 67.287 1.00 41.34 C ATOM 408 CG GLU A 25 7.766 -14.600 68.038 1.00 14.41 C ATOM 409 CD GLU A 25 8.431 -14.845 69.387 1.00 31.22 C ATOM 410 OE1 GLU A 25 9.497 -14.294 69.609 1.00 60.43 O ATOM 411 OE2 GLU A 25 7.864 -15.580 70.178 1.00 53.54 O ATOM 0 H GLU A 25 8.416 -15.160 65.502 1.00 2.50 H new ATOM 0 HA GLU A 25 6.729 -13.007 66.107 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.535 -13.788 67.100 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.537 -12.587 67.894 1.00 41.34 H new ATOM 0 HG2 GLU A 25 6.722 -14.321 68.183 1.00 14.41 H new ATOM 0 HG3 GLU A 25 7.772 -15.517 67.448 1.00 14.41 H new ATOM 418 N GLU A 26 9.476 -12.069 64.555 1.00 15.03 N ATOM 419 CA GLU A 26 10.092 -10.859 64.003 1.00 73.00 C ATOM 420 C GLU A 26 9.143 -10.065 63.090 1.00 60.10 C ATOM 421 O GLU A 26 9.104 -8.831 63.162 1.00 20.24 O ATOM 422 CB GLU A 26 11.354 -11.247 63.221 1.00 33.15 C ATOM 423 CG GLU A 26 12.102 -9.990 62.760 1.00 23.24 C ATOM 424 CD GLU A 26 13.302 -10.384 61.904 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.483 -11.570 61.684 1.00 64.52 O ATOM 426 OE2 GLU A 26 14.024 -9.495 61.484 1.00 33.33 O ATOM 0 H GLU A 26 9.922 -12.950 64.298 1.00 15.03 H new ATOM 0 HA GLU A 26 10.340 -10.210 64.843 1.00 73.00 H new ATOM 0 HB2 GLU A 26 12.005 -11.857 63.847 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.083 -11.854 62.357 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.432 -9.347 62.189 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.434 -9.416 63.625 1.00 23.24 H new ATOM 433 N GLN A 27 8.352 -10.746 62.258 1.00 53.11 N ATOM 434 CA GLN A 27 7.415 -10.015 61.405 1.00 10.33 C ATOM 435 C GLN A 27 6.405 -9.255 62.240 1.00 42.41 C ATOM 436 O GLN A 27 5.999 -8.145 61.895 1.00 34.43 O ATOM 437 CB GLN A 27 6.659 -10.952 60.469 1.00 64.43 C ATOM 438 CG GLN A 27 7.610 -11.613 59.474 1.00 31.30 C ATOM 439 CD GLN A 27 6.809 -12.505 58.532 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.515 -13.654 58.864 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.406 -12.033 57.383 1.00 5.41 N ATOM 0 H GLN A 27 8.339 -11.761 62.158 1.00 53.11 H new ATOM 0 HA GLN A 27 8.009 -9.318 60.813 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.146 -11.717 61.051 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.893 -10.394 59.930 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.147 -10.853 58.906 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.358 -12.203 60.004 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.650 -11.081 57.109 1.00 5.41 H new ATOM 0 HE22 GLN A 27 5.847 -12.616 56.760 1.00 5.41 H new ATOM 450 N ARG A 28 5.990 -9.880 63.333 1.00 62.14 N ATOM 451 CA ARG A 28 5.008 -9.275 64.207 1.00 4.15 C ATOM 452 C ARG A 28 5.518 -7.954 64.744 1.00 35.40 C ATOM 453 O ARG A 28 4.763 -6.993 64.889 1.00 32.24 O ATOM 454 CB ARG A 28 4.706 -10.231 65.357 1.00 51.12 C ATOM 455 CG ARG A 28 4.082 -11.507 64.788 1.00 62.14 C ATOM 456 CD ARG A 28 3.680 -12.433 65.931 1.00 71.02 C ATOM 457 NE ARG A 28 3.272 -13.735 65.407 1.00 31.13 N ATOM 458 CZ ARG A 28 3.323 -14.830 66.162 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.748 -14.755 67.393 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.948 -15.979 65.669 1.00 12.35 N ATOM 0 H ARG A 28 6.318 -10.799 63.630 1.00 62.14 H new ATOM 0 HA ARG A 28 4.095 -9.082 63.644 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.621 -10.468 65.900 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.025 -9.763 66.068 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.210 -11.259 64.183 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.792 -12.010 64.132 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.516 -12.556 66.620 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.862 -11.989 66.498 1.00 71.02 H new ATOM 0 HE ARG A 28 2.942 -13.806 64.444 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.041 -13.857 67.777 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.787 -15.594 67.971 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.616 -16.037 64.706 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.987 -16.819 66.247 1.00 12.35 H new ATOM 474 N ASN A 29 6.815 -7.909 65.030 1.00 24.15 N ATOM 475 CA ASN A 29 7.412 -6.693 65.538 1.00 60.44 C ATOM 476 C ASN A 29 7.211 -5.529 64.588 1.00 75.34 C ATOM 477 O ASN A 29 7.002 -4.398 65.026 1.00 70.51 O ATOM 478 CB ASN A 29 8.902 -6.878 65.805 1.00 73.24 C ATOM 479 CG ASN A 29 9.428 -5.625 66.494 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.149 -4.835 65.884 1.00 23.13 O ATOM 481 ND2 ASN A 29 9.068 -5.373 67.721 1.00 22.23 N ATOM 0 H ASN A 29 7.460 -8.692 64.919 1.00 24.15 H new ATOM 0 HA ASN A 29 6.907 -6.466 66.477 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.069 -7.754 66.432 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.436 -7.049 64.870 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.384 -4.518 68.180 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.471 -6.030 68.222 1.00 22.23 H new ATOM 488 N GLY A 30 7.306 -5.787 63.287 1.00 62.31 N ATOM 489 CA GLY A 30 7.158 -4.694 62.340 1.00 31.33 C ATOM 490 C GLY A 30 5.828 -3.976 62.524 1.00 73.22 C ATOM 491 O GLY A 30 5.781 -2.747 62.510 1.00 3.32 O ATOM 0 H GLY A 30 7.478 -6.706 62.879 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.976 -3.986 62.469 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.227 -5.080 61.323 1.00 31.33 H new ATOM 495 N PHE A 31 4.749 -4.729 62.747 1.00 73.50 N ATOM 496 CA PHE A 31 3.463 -4.089 62.983 1.00 73.42 C ATOM 497 C PHE A 31 3.459 -3.264 64.263 1.00 41.15 C ATOM 498 O PHE A 31 2.867 -2.186 64.309 1.00 74.33 O ATOM 499 CB PHE A 31 2.306 -5.099 63.021 1.00 34.44 C ATOM 500 CG PHE A 31 2.074 -5.678 61.645 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.336 -4.938 60.715 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.595 -6.930 61.289 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.109 -5.445 59.433 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.368 -7.438 60.001 1.00 64.45 C ATOM 505 CZ PHE A 31 1.624 -6.693 59.075 1.00 32.21 C ATOM 0 H PHE A 31 4.741 -5.749 62.768 1.00 73.50 H new ATOM 0 HA PHE A 31 3.309 -3.420 62.136 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.534 -5.898 63.726 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.399 -4.610 63.376 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.940 -3.971 60.989 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.169 -7.501 62.004 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.536 -4.872 58.719 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.766 -8.403 59.723 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.449 -7.085 58.084 1.00 32.21 H new ATOM 515 N ILE A 32 4.084 -3.789 65.320 1.00 5.31 N ATOM 516 CA ILE A 32 4.079 -3.078 66.592 1.00 13.12 C ATOM 517 C ILE A 32 4.698 -1.695 66.469 1.00 53.33 C ATOM 518 O ILE A 32 4.152 -0.715 66.974 1.00 22.52 O ATOM 519 CB ILE A 32 4.881 -3.862 67.642 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.262 -5.252 67.831 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.850 -3.097 68.973 1.00 2.52 C ATOM 522 CD1 ILE A 32 5.119 -6.095 68.785 1.00 12.55 C ATOM 0 H ILE A 32 4.585 -4.678 65.320 1.00 5.31 H new ATOM 0 HA ILE A 32 3.036 -2.979 66.894 1.00 13.12 H new ATOM 0 HB ILE A 32 5.912 -3.973 67.308 1.00 3.21 H new ATOM 0 HG12 ILE A 32 3.252 -5.156 68.229 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.179 -5.754 66.867 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.418 -3.648 69.723 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.292 -2.110 68.836 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.818 -2.989 69.306 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.666 -7.079 68.908 1.00 12.55 H new ATOM 0 HD12 ILE A 32 6.121 -6.207 68.371 1.00 12.55 H new ATOM 0 HD13 ILE A 32 5.180 -5.599 69.754 1.00 12.55 H new ATOM 534 N GLN A 33 5.856 -1.623 65.823 1.00 33.25 N ATOM 535 CA GLN A 33 6.537 -0.347 65.684 1.00 44.43 C ATOM 536 C GLN A 33 5.694 0.644 64.888 1.00 41.02 C ATOM 537 O GLN A 33 5.621 1.833 65.217 1.00 62.52 O ATOM 538 CB GLN A 33 7.869 -0.599 64.981 1.00 11.33 C ATOM 539 CG GLN A 33 8.726 -1.490 65.884 1.00 23.13 C ATOM 540 CD GLN A 33 10.053 -1.820 65.212 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.236 -1.545 64.026 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.972 -2.451 65.891 1.00 22.34 N ATOM 0 H GLN A 33 6.333 -2.417 65.396 1.00 33.25 H new ATOM 0 HA GLN A 33 6.703 0.090 66.669 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.705 -1.081 64.017 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.379 0.344 64.783 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.909 -0.986 66.833 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.188 -2.411 66.111 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.816 -2.677 66.873 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.846 -2.718 65.439 1.00 22.34 H new ATOM 551 N SER A 34 5.033 0.135 63.851 1.00 11.43 N ATOM 552 CA SER A 34 4.173 0.970 63.027 1.00 62.44 C ATOM 553 C SER A 34 3.037 1.556 63.844 1.00 44.14 C ATOM 554 O SER A 34 2.615 2.691 63.626 1.00 31.42 O ATOM 555 CB SER A 34 3.601 0.147 61.874 1.00 73.44 C ATOM 556 OG SER A 34 2.900 1.009 60.987 1.00 55.11 O ATOM 0 H SER A 34 5.078 -0.843 63.566 1.00 11.43 H new ATOM 0 HA SER A 34 4.773 1.790 62.632 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.404 -0.365 61.344 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.931 -0.622 62.258 1.00 73.44 H new ATOM 0 HG SER A 34 2.532 0.486 60.245 1.00 55.11 H new ATOM 562 N LEU A 35 2.523 0.750 64.767 1.00 61.32 N ATOM 563 CA LEU A 35 1.406 1.176 65.589 1.00 34.02 C ATOM 564 C LEU A 35 1.749 2.426 66.387 1.00 42.43 C ATOM 565 O LEU A 35 0.920 3.325 66.527 1.00 22.40 O ATOM 566 CB LEU A 35 1.051 0.028 66.549 1.00 22.42 C ATOM 567 CG LEU A 35 -0.194 0.364 67.388 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.456 0.310 66.516 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.314 -0.664 68.518 1.00 41.21 C ATOM 0 H LEU A 35 2.861 -0.193 64.961 1.00 61.32 H new ATOM 0 HA LEU A 35 0.560 1.418 64.945 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.872 -0.883 65.979 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.895 -0.170 67.210 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.095 1.369 67.797 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.329 0.550 67.124 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.369 1.033 65.705 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.568 -0.691 66.100 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.193 -0.439 69.123 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.412 -1.663 68.092 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.577 -0.622 69.144 1.00 41.21 H new ATOM 581 N LYS A 36 2.968 2.485 66.910 1.00 14.21 N ATOM 582 CA LYS A 36 3.369 3.646 67.686 1.00 33.34 C ATOM 583 C LYS A 36 3.317 4.921 66.848 1.00 11.12 C ATOM 584 O LYS A 36 2.903 5.974 67.332 1.00 20.33 O ATOM 585 CB LYS A 36 4.791 3.434 68.235 1.00 73.11 C ATOM 586 CG LYS A 36 5.227 4.588 69.166 1.00 31.42 C ATOM 587 CD LYS A 36 4.540 4.479 70.539 1.00 4.15 C ATOM 588 CE LYS A 36 5.071 5.573 71.470 1.00 25.42 C ATOM 589 NZ LYS A 36 4.423 6.872 71.131 1.00 71.12 N ATOM 0 H LYS A 36 3.679 1.760 66.813 1.00 14.21 H new ATOM 0 HA LYS A 36 2.669 3.762 68.514 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.833 2.492 68.781 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.492 3.353 67.405 1.00 73.11 H new ATOM 0 HG2 LYS A 36 6.309 4.567 69.294 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.979 5.545 68.706 1.00 31.42 H new ATOM 0 HD2 LYS A 36 3.460 4.577 70.425 1.00 4.15 H new ATOM 0 HD3 LYS A 36 4.727 3.497 70.973 1.00 4.15 H new ATOM 0 HE2 LYS A 36 4.866 5.312 72.508 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.153 5.657 71.370 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 4.783 7.615 71.763 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 4.640 7.121 70.145 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 3.393 6.787 71.248 1.00 71.12 H new ATOM 603 N ASP A 37 3.776 4.829 65.599 1.00 24.34 N ATOM 604 CA ASP A 37 3.799 6.005 64.732 1.00 34.10 C ATOM 605 C ASP A 37 2.412 6.601 64.479 1.00 0.00 C ATOM 606 O ASP A 37 2.249 7.821 64.465 1.00 4.30 O ATOM 607 CB ASP A 37 4.435 5.626 63.393 1.00 73.02 C ATOM 608 CG ASP A 37 5.910 5.291 63.594 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.422 5.582 64.663 1.00 40.14 O ATOM 610 OD2 ASP A 37 6.505 4.751 62.677 1.00 72.31 O ATOM 0 H ASP A 37 4.129 3.972 65.173 1.00 24.34 H new ATOM 0 HA ASP A 37 4.382 6.769 65.247 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.914 4.771 62.963 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.333 6.450 62.686 1.00 73.02 H new ATOM 615 N ASP A 38 1.414 5.738 64.272 1.00 14.53 N ATOM 616 CA ASP A 38 0.038 6.193 64.011 1.00 52.01 C ATOM 617 C ASP A 38 -0.990 5.407 64.826 1.00 55.12 C ATOM 618 O ASP A 38 -1.683 4.565 64.256 1.00 54.45 O ATOM 619 CB ASP A 38 -0.266 6.023 62.522 1.00 64.33 C ATOM 620 CG ASP A 38 0.827 6.684 61.689 1.00 75.33 C ATOM 621 OD1 ASP A 38 0.962 7.893 61.775 1.00 43.12 O ATOM 622 OD2 ASP A 38 1.513 5.970 60.976 1.00 43.15 O ATOM 0 H ASP A 38 1.528 4.724 64.279 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.033 7.240 64.306 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.333 4.964 62.275 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -1.233 6.467 62.287 1.00 64.33 H new ATOM 627 N PRO A 39 -1.127 5.611 66.111 1.00 2.35 N ATOM 628 CA PRO A 39 -2.128 4.824 66.887 1.00 63.52 C ATOM 629 C PRO A 39 -3.559 5.001 66.352 1.00 2.21 C ATOM 630 O PRO A 39 -4.366 4.074 66.419 1.00 61.23 O ATOM 631 CB PRO A 39 -1.978 5.353 68.333 1.00 53.14 C ATOM 632 CG PRO A 39 -1.266 6.668 68.208 1.00 51.34 C ATOM 633 CD PRO A 39 -0.394 6.569 66.954 1.00 64.23 C ATOM 0 HA PRO A 39 -1.951 3.751 66.815 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.951 5.477 68.808 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.409 4.656 68.949 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.978 7.489 68.122 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.657 6.865 69.090 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.284 7.536 66.463 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.610 6.214 67.188 1.00 64.23 H new ATOM 641 N SER A 40 -3.866 6.183 65.810 1.00 4.33 N ATOM 642 CA SER A 40 -5.203 6.430 65.261 1.00 13.21 C ATOM 643 C SER A 40 -5.493 5.528 64.062 1.00 51.10 C ATOM 644 O SER A 40 -6.638 5.156 63.806 1.00 32.13 O ATOM 645 CB SER A 40 -5.321 7.892 64.833 1.00 51.14 C ATOM 646 OG SER A 40 -4.472 8.122 63.717 1.00 23.14 O ATOM 0 H SER A 40 -3.221 6.970 65.740 1.00 4.33 H new ATOM 0 HA SER A 40 -5.931 6.206 66.041 1.00 13.21 H new ATOM 0 HB2 SER A 40 -6.354 8.125 64.574 1.00 51.14 H new ATOM 0 HB3 SER A 40 -5.043 8.548 65.658 1.00 51.14 H new ATOM 0 HG SER A 40 -4.546 9.058 63.438 1.00 23.14 H new ATOM 652 N GLN A 41 -4.433 5.186 63.333 1.00 64.11 N ATOM 653 CA GLN A 41 -4.528 4.328 62.148 1.00 21.21 C ATOM 654 C GLN A 41 -4.420 2.854 62.474 1.00 63.34 C ATOM 655 O GLN A 41 -4.242 2.034 61.574 1.00 64.12 O ATOM 656 CB GLN A 41 -3.491 4.712 61.097 1.00 4.21 C ATOM 657 CG GLN A 41 -3.787 6.125 60.612 1.00 53.11 C ATOM 658 CD GLN A 41 -2.758 6.550 59.580 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.636 6.043 59.568 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.108 7.401 58.660 1.00 31.31 N ATOM 0 H GLN A 41 -3.484 5.494 63.544 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.524 4.495 61.739 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.488 4.660 61.520 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.522 4.012 60.262 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -4.786 6.167 60.179 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.775 6.817 61.454 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.039 7.816 58.677 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.451 7.653 57.922 1.00 31.31 H new ATOM 669 N SER A 42 -4.487 2.505 63.744 1.00 22.41 N ATOM 670 CA SER A 42 -4.344 1.108 64.102 1.00 32.10 C ATOM 671 C SER A 42 -5.404 0.291 63.396 1.00 23.14 C ATOM 672 O SER A 42 -5.170 -0.869 63.055 1.00 21.14 O ATOM 673 CB SER A 42 -4.506 0.946 65.610 1.00 2.01 C ATOM 674 OG SER A 42 -5.852 1.229 65.968 1.00 23.11 O ATOM 0 H SER A 42 -4.635 3.146 64.523 1.00 22.41 H new ATOM 0 HA SER A 42 -3.355 0.761 63.802 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.243 -0.069 65.909 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.828 1.619 66.135 1.00 2.01 H new ATOM 0 HG SER A 42 -5.962 1.125 66.936 1.00 23.11 H new ATOM 680 N ALA A 43 -6.557 0.890 63.135 1.00 65.21 N ATOM 681 CA ALA A 43 -7.582 0.161 62.420 1.00 63.33 C ATOM 682 C ALA A 43 -7.096 -0.168 61.010 1.00 54.34 C ATOM 683 O ALA A 43 -7.282 -1.284 60.515 1.00 22.33 O ATOM 684 CB ALA A 43 -8.835 1.029 62.320 1.00 1.04 C ATOM 0 H ALA A 43 -6.797 1.846 63.399 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.805 -0.763 62.953 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.612 0.486 61.782 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.190 1.273 63.321 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.599 1.949 61.785 1.00 1.04 H new ATOM 690 N ASN A 44 -6.446 0.812 60.373 1.00 0.42 N ATOM 691 CA ASN A 44 -5.922 0.603 59.030 1.00 64.12 C ATOM 692 C ASN A 44 -4.906 -0.534 59.010 1.00 64.33 C ATOM 693 O ASN A 44 -4.863 -1.332 58.074 1.00 73.11 O ATOM 694 CB ASN A 44 -5.238 1.885 58.544 1.00 33.42 C ATOM 695 CG ASN A 44 -6.234 3.043 58.480 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.388 2.856 58.093 1.00 74.23 O ATOM 697 ND2 ASN A 44 -5.851 4.234 58.864 1.00 54.12 N ATOM 0 H ASN A 44 -6.275 1.739 60.761 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.754 0.344 58.376 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.418 2.142 59.215 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.803 1.719 57.558 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -6.509 5.013 58.844 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -4.894 4.384 59.184 1.00 54.12 H new ATOM 704 N LEU A 45 -4.091 -0.595 60.063 1.00 41.32 N ATOM 705 CA LEU A 45 -3.077 -1.635 60.173 1.00 63.54 C ATOM 706 C LEU A 45 -3.709 -3.011 60.261 1.00 61.15 C ATOM 707 O LEU A 45 -3.156 -3.995 59.768 1.00 54.24 O ATOM 708 CB LEU A 45 -2.206 -1.408 61.419 1.00 51.25 C ATOM 709 CG LEU A 45 -1.530 -0.026 61.379 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.579 0.094 62.576 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.731 0.149 60.074 1.00 11.44 C ATOM 0 H LEU A 45 -4.115 0.060 60.845 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.460 -1.583 59.276 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.820 -1.490 62.316 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.446 -2.186 61.482 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.297 0.748 61.424 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.094 1.070 62.559 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.144 -0.014 63.502 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.178 -0.689 62.520 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.261 1.132 60.064 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.037 -0.622 60.012 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.404 0.060 59.221 1.00 11.44 H new ATOM 723 N LEU A 46 -4.849 -3.080 60.939 1.00 71.41 N ATOM 724 CA LEU A 46 -5.512 -4.356 61.134 1.00 61.10 C ATOM 725 C LEU A 46 -5.850 -5.010 59.804 1.00 31.50 C ATOM 726 O LEU A 46 -5.687 -6.220 59.646 1.00 54.02 O ATOM 727 CB LEU A 46 -6.800 -4.099 61.938 1.00 60.53 C ATOM 728 CG LEU A 46 -7.452 -5.427 62.408 1.00 44.45 C ATOM 729 CD1 LEU A 46 -8.290 -5.173 63.672 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.384 -6.013 61.323 1.00 0.20 C ATOM 0 H LEU A 46 -5.324 -2.279 61.355 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.849 -5.035 61.671 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.572 -3.478 62.804 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.508 -3.542 61.324 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.648 -6.135 62.610 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.747 -6.107 64.000 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.647 -4.786 64.463 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -9.071 -4.446 63.451 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.824 -6.942 61.685 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -9.177 -5.299 61.100 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.809 -6.212 60.418 1.00 0.20 H new ATOM 742 N ALA A 47 -6.304 -4.219 58.838 1.00 34.35 N ATOM 743 CA ALA A 47 -6.639 -4.785 57.536 1.00 53.05 C ATOM 744 C ALA A 47 -5.413 -5.307 56.787 1.00 12.35 C ATOM 745 O ALA A 47 -5.467 -6.359 56.150 1.00 23.24 O ATOM 746 CB ALA A 47 -7.339 -3.729 56.678 1.00 33.42 C ATOM 0 H ALA A 47 -6.446 -3.213 58.926 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.300 -5.633 57.718 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.587 -4.156 55.706 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.252 -3.403 57.175 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.676 -2.875 56.540 1.00 33.42 H new ATOM 752 N GLU A 48 -4.319 -4.549 56.843 1.00 4.11 N ATOM 753 CA GLU A 48 -3.098 -4.928 56.139 1.00 71.31 C ATOM 754 C GLU A 48 -2.452 -6.205 56.664 1.00 53.14 C ATOM 755 O GLU A 48 -1.861 -6.963 55.895 1.00 1.34 O ATOM 756 CB GLU A 48 -2.089 -3.782 56.214 1.00 1.10 C ATOM 757 CG GLU A 48 -2.639 -2.569 55.461 1.00 43.35 C ATOM 758 CD GLU A 48 -1.615 -1.440 55.470 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.629 -1.566 56.176 1.00 22.11 O ATOM 760 OE2 GLU A 48 -1.832 -0.465 54.769 1.00 1.25 O ATOM 0 H GLU A 48 -4.254 -3.675 57.365 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.389 -5.130 55.108 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.896 -3.521 57.254 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.138 -4.092 55.781 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.878 -2.846 54.434 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.567 -2.233 55.924 1.00 43.35 H new ATOM 767 N ALA A 49 -2.514 -6.423 57.974 1.00 33.23 N ATOM 768 CA ALA A 49 -1.865 -7.597 58.543 1.00 2.00 C ATOM 769 C ALA A 49 -2.476 -8.905 58.061 1.00 71.01 C ATOM 770 O ALA A 49 -1.755 -9.865 57.783 1.00 35.52 O ATOM 771 CB ALA A 49 -1.949 -7.538 60.069 1.00 23.43 C ATOM 0 H ALA A 49 -2.992 -5.821 58.644 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.828 -7.580 58.209 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.463 -8.416 60.494 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.449 -6.638 60.426 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.995 -7.518 60.375 1.00 23.43 H new ATOM 777 N LYS A 50 -3.798 -8.956 57.969 1.00 4.25 N ATOM 778 CA LYS A 50 -4.446 -10.180 57.526 1.00 23.31 C ATOM 779 C LYS A 50 -4.018 -10.572 56.114 1.00 72.12 C ATOM 780 O LYS A 50 -3.799 -11.749 55.828 1.00 75.31 O ATOM 781 CB LYS A 50 -5.969 -10.004 57.579 1.00 25.20 C ATOM 782 CG LYS A 50 -6.663 -11.353 57.338 1.00 15.54 C ATOM 783 CD LYS A 50 -8.162 -11.134 57.089 1.00 73.13 C ATOM 784 CE LYS A 50 -8.858 -10.677 58.379 1.00 33.33 C ATOM 785 NZ LYS A 50 -8.473 -11.570 59.509 1.00 30.21 N ATOM 0 H LYS A 50 -4.428 -8.185 58.189 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.140 -10.982 58.198 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.263 -9.603 58.549 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.286 -9.283 56.826 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.213 -11.855 56.482 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.520 -12.004 58.200 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.302 -10.386 56.308 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.616 -12.058 56.731 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.580 -9.648 58.607 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -9.939 -10.693 58.244 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -9.192 -11.511 60.258 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -8.406 -12.551 59.169 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -7.552 -11.272 59.889 1.00 30.21 H new ATOM 799 N LYS A 51 -3.927 -9.582 55.225 1.00 23.43 N ATOM 800 CA LYS A 51 -3.554 -9.862 53.843 1.00 54.50 C ATOM 801 C LYS A 51 -2.173 -10.493 53.712 1.00 75.32 C ATOM 802 O LYS A 51 -1.973 -11.386 52.889 1.00 61.01 O ATOM 803 CB LYS A 51 -3.612 -8.573 53.020 1.00 24.15 C ATOM 804 CG LYS A 51 -5.058 -8.072 52.966 1.00 5.50 C ATOM 805 CD LYS A 51 -5.146 -6.852 52.048 1.00 53.11 C ATOM 806 CE LYS A 51 -6.566 -6.284 52.089 1.00 31.35 C ATOM 807 NZ LYS A 51 -6.950 -6.011 53.501 1.00 54.42 N ATOM 0 H LYS A 51 -4.103 -8.599 55.433 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.272 -10.589 53.463 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -2.968 -7.814 53.465 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -3.240 -8.755 52.012 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -5.714 -8.862 52.601 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -5.401 -7.811 53.967 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -4.430 -6.093 52.364 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -4.884 -7.132 51.028 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -6.619 -5.367 51.502 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -7.265 -6.990 51.641 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -7.550 -5.162 53.540 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -7.475 -6.824 53.881 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -6.093 -5.856 54.070 1.00 54.42 H new ATOM 821 N LEU A 52 -1.218 -10.031 54.516 1.00 14.24 N ATOM 822 CA LEU A 52 0.129 -10.583 54.443 1.00 55.12 C ATOM 823 C LEU A 52 0.117 -12.068 54.771 1.00 73.34 C ATOM 824 O LEU A 52 0.846 -12.857 54.173 1.00 73.02 O ATOM 825 CB LEU A 52 1.064 -9.834 55.408 1.00 71.21 C ATOM 826 CG LEU A 52 2.518 -10.330 55.255 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.104 -9.863 53.908 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.370 -9.752 56.397 1.00 45.20 C ATOM 0 H LEU A 52 -1.348 -9.294 55.209 1.00 14.24 H new ATOM 0 HA LEU A 52 0.498 -10.457 53.425 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.017 -8.763 55.210 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.730 -9.983 56.435 1.00 71.21 H new ATOM 0 HG LEU A 52 2.526 -11.419 55.290 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.130 -10.220 53.814 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.504 -10.264 53.091 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.094 -8.774 53.865 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.398 -10.098 56.295 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.348 -8.663 56.352 1.00 45.20 H new ATOM 0 HD23 LEU A 52 2.969 -10.084 57.354 1.00 45.20 H new ATOM 840 N ASN A 53 -0.709 -12.429 55.746 1.00 30.55 N ATOM 841 CA ASN A 53 -0.803 -13.812 56.185 1.00 12.22 C ATOM 842 C ASN A 53 -1.165 -14.766 55.053 1.00 20.35 C ATOM 843 O ASN A 53 -0.657 -15.886 54.998 1.00 22.15 O ATOM 844 CB ASN A 53 -1.851 -13.923 57.294 1.00 4.55 C ATOM 845 CG ASN A 53 -1.839 -15.327 57.888 1.00 21.40 C ATOM 846 OD1 ASN A 53 -2.735 -16.125 57.614 1.00 11.02 O ATOM 847 ND2 ASN A 53 -0.873 -15.679 58.692 1.00 12.51 N ATOM 0 H ASN A 53 -1.321 -11.783 56.245 1.00 30.55 H new ATOM 0 HA ASN A 53 0.182 -14.102 56.552 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.647 -13.188 58.073 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.840 -13.697 56.895 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -0.860 -16.616 59.094 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.131 -15.017 58.918 1.00 12.51 H new ATOM 854 N ASP A 54 -2.065 -14.348 54.166 1.00 50.01 N ATOM 855 CA ASP A 54 -2.477 -15.232 53.086 1.00 62.34 C ATOM 856 C ASP A 54 -1.296 -15.673 52.225 1.00 11.11 C ATOM 857 O ASP A 54 -1.213 -16.838 51.838 1.00 73.25 O ATOM 858 CB ASP A 54 -3.514 -14.528 52.208 1.00 11.40 C ATOM 859 CG ASP A 54 -4.091 -15.506 51.191 1.00 5.23 C ATOM 860 OD1 ASP A 54 -5.008 -16.228 51.544 1.00 44.54 O ATOM 861 OD2 ASP A 54 -3.608 -15.517 50.069 1.00 12.01 O ATOM 0 H ASP A 54 -2.510 -13.430 54.173 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.911 -16.123 53.539 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.313 -14.124 52.829 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.053 -13.685 51.693 1.00 11.40 H new