USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=3 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 40 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 41 GLN : amide:sc= -1.23! C(o=-1.5!,f=-6.6!) USER MOD Set 1.3: A 44 ASN : amide:sc= -0.298! K(o=-1.5!,f=-3.8) USER MOD Set 2.1: A 29 ASN : amide:sc= -2.25! K(o=-4.4!,f=-1.7) USER MOD Set 2.2: A 33 GLN : amide:sc= -2.17! C(o=-4.4!,f=-1.7!) USER MOD Set 3.1: A 22 ASN : amide:sc= -0.203 X(o=-1.6,f=-1.9) USER MOD Set 3.2: A 53 ASN : amide:sc= -1.42 X(o=-1.6,f=-1.6) USER MOD Single : A 11 GLN : amide:sc= -0.0845 X(o=-0.085,f=-0.096) USER MOD Single : A 12 ASN : amide:sc= -7.1! C(o=-7.1!,f=-3.1!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0233 X(o=-0.023,f=-0.44) USER MOD Single : A 24 ASN : amide:sc= -7.81! C(o=-7.8!,f=-1.1!) USER MOD Single : A 27 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.73) 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 42 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.870 -2.623 71.224 1.00 23.31 N ATOM 168 CA GLN A 11 -7.128 -3.602 72.011 1.00 35.21 C ATOM 169 C GLN A 11 -7.010 -4.930 71.271 1.00 31.32 C ATOM 170 O GLN A 11 -5.969 -5.589 71.317 1.00 14.42 O ATOM 171 CB GLN A 11 -7.820 -3.817 73.364 1.00 43.44 C ATOM 172 CG GLN A 11 -6.938 -4.679 74.277 1.00 25.43 C ATOM 173 CD GLN A 11 -5.742 -3.867 74.760 1.00 5.02 C ATOM 174 OE1 GLN A 11 -5.910 -2.882 75.480 1.00 45.33 O ATOM 175 NE2 GLN A 11 -4.538 -4.220 74.404 1.00 62.12 N ATOM 0 HA GLN A 11 -6.122 -3.214 72.174 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -8.016 -2.855 73.838 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.785 -4.301 73.215 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -7.518 -5.031 75.130 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -6.595 -5.562 73.738 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -4.401 -5.036 73.808 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -3.733 -3.680 74.722 1.00 62.12 H new ATOM 184 N ASN A 12 -8.083 -5.326 70.596 1.00 13.41 N ATOM 185 CA ASN A 12 -8.070 -6.586 69.868 1.00 72.10 C ATOM 186 C ASN A 12 -7.010 -6.576 68.782 1.00 64.04 C ATOM 187 O ASN A 12 -6.436 -7.615 68.462 1.00 71.12 O ATOM 188 CB ASN A 12 -9.454 -6.895 69.269 1.00 65.50 C ATOM 189 CG ASN A 12 -9.727 -6.084 68.001 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.779 -5.466 67.890 1.00 30.24 O ATOM 191 ND2 ASN A 12 -8.879 -6.102 67.005 1.00 22.34 N ATOM 0 H ASN A 12 -8.957 -4.803 70.538 1.00 13.41 H new ATOM 0 HA ASN A 12 -7.824 -7.375 70.578 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -9.520 -7.959 69.040 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -10.225 -6.680 70.009 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -9.095 -5.603 66.142 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -8.002 -6.615 67.092 1.00 22.34 H new ATOM 198 N ALA A 13 -6.768 -5.405 68.187 1.00 31.21 N ATOM 199 CA ALA A 13 -5.796 -5.334 67.112 1.00 71.52 C ATOM 200 C ALA A 13 -4.428 -5.739 67.612 1.00 24.53 C ATOM 201 O ALA A 13 -3.685 -6.417 66.901 1.00 54.55 O ATOM 202 CB ALA A 13 -5.738 -3.918 66.531 1.00 63.24 C ATOM 0 H ALA A 13 -7.220 -4.523 68.427 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.106 -6.023 66.327 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.004 -3.885 65.726 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.718 -3.645 66.140 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.451 -3.215 67.313 1.00 63.24 H new ATOM 208 N PHE A 14 -4.093 -5.371 68.842 1.00 65.22 N ATOM 209 CA PHE A 14 -2.804 -5.789 69.364 1.00 35.44 C ATOM 210 C PHE A 14 -2.734 -7.316 69.358 1.00 4.41 C ATOM 211 O PHE A 14 -1.748 -7.907 68.916 1.00 71.43 O ATOM 212 CB PHE A 14 -2.607 -5.256 70.786 1.00 55.01 C ATOM 213 CG PHE A 14 -1.216 -5.597 71.263 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.136 -4.771 70.928 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.007 -6.743 72.038 1.00 43.20 C ATOM 216 CE1 PHE A 14 1.153 -5.093 71.369 1.00 14.34 C ATOM 217 CE2 PHE A 14 0.281 -7.064 72.480 1.00 42.42 C ATOM 218 CZ PHE A 14 1.361 -6.239 72.145 1.00 2.31 C ATOM 0 H PHE A 14 -4.668 -4.810 69.471 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.011 -5.385 68.735 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.755 -4.176 70.805 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.349 -5.691 71.455 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.297 -3.886 70.330 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -1.840 -7.380 72.295 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.987 -4.457 71.110 1.00 14.34 H new ATOM 0 HE2 PHE A 14 0.442 -7.948 73.079 1.00 42.42 H new ATOM 0 HZ PHE A 14 2.355 -6.487 72.486 1.00 2.31 H new ATOM 228 N TRP A 15 -3.816 -7.942 69.827 1.00 12.23 N ATOM 229 CA TRP A 15 -3.918 -9.404 69.852 1.00 25.15 C ATOM 230 C TRP A 15 -3.826 -10.055 68.474 1.00 25.25 C ATOM 231 O TRP A 15 -3.269 -11.145 68.344 1.00 74.33 O ATOM 232 CB TRP A 15 -5.226 -9.832 70.534 1.00 34.13 C ATOM 233 CG TRP A 15 -5.132 -9.601 72.008 1.00 51.05 C ATOM 234 CD1 TRP A 15 -5.687 -8.573 72.687 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.463 -10.435 72.997 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.387 -8.714 74.032 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.636 -9.850 74.272 1.00 34.20 C ATOM 238 CE3 TRP A 15 -3.724 -11.632 72.906 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.097 -10.428 75.421 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.180 -12.217 74.063 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.367 -11.617 75.317 1.00 14.45 C ATOM 0 H TRP A 15 -4.635 -7.459 70.195 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.056 -9.753 70.420 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.063 -9.268 70.122 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.422 -10.885 70.334 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.269 -7.773 72.253 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -5.684 -8.060 74.756 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.575 -12.101 71.945 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.242 -9.961 76.384 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -2.615 -13.134 73.986 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -2.948 -12.073 76.202 1.00 14.45 H new ATOM 252 N GLU A 16 -4.405 -9.427 67.454 1.00 74.21 N ATOM 253 CA GLU A 16 -4.387 -10.042 66.130 1.00 41.10 C ATOM 254 C GLU A 16 -2.969 -10.205 65.612 1.00 51.32 C ATOM 255 O GLU A 16 -2.664 -11.194 64.945 1.00 41.00 O ATOM 256 CB GLU A 16 -5.201 -9.204 65.129 1.00 2.25 C ATOM 257 CG GLU A 16 -6.697 -9.202 65.489 1.00 70.52 C ATOM 258 CD GLU A 16 -7.247 -10.622 65.599 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.041 -11.391 64.675 1.00 3.24 O ATOM 260 OE2 GLU A 16 -7.873 -10.915 66.605 1.00 0.43 O ATOM 0 H GLU A 16 -4.877 -8.525 67.512 1.00 74.21 H new ATOM 0 HA GLU A 16 -4.838 -11.029 66.228 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -4.826 -8.181 65.118 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.067 -9.603 64.124 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -6.844 -8.679 66.434 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.254 -8.652 64.730 1.00 70.52 H new ATOM 267 N ILE A 17 -2.091 -9.261 65.922 1.00 1.12 N ATOM 268 CA ILE A 17 -0.719 -9.389 65.464 1.00 74.12 C ATOM 269 C ILE A 17 -0.122 -10.670 66.040 1.00 52.43 C ATOM 270 O ILE A 17 0.562 -11.422 65.346 1.00 71.24 O ATOM 271 CB ILE A 17 0.108 -8.180 65.931 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.537 -6.859 65.466 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.518 -8.265 65.343 1.00 5.42 C ATOM 274 CD1 ILE A 17 -0.926 -6.927 63.986 1.00 11.10 C ATOM 0 H ILE A 17 -2.296 -8.426 66.470 1.00 1.12 H new ATOM 0 HA ILE A 17 -0.702 -9.427 64.375 1.00 74.12 H new ATOM 0 HB ILE A 17 0.146 -8.196 67.020 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.421 -6.650 66.068 1.00 21.11 H new ATOM 0 HG13 ILE A 17 0.159 -6.035 65.625 1.00 21.11 H new ATOM 0 HG21 ILE A 17 2.103 -7.407 65.675 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.998 -9.184 65.680 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.459 -8.265 64.255 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.379 -5.982 63.685 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.036 -7.111 63.384 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.641 -7.736 63.834 1.00 11.10 H new ATOM 286 N LEU A 18 -0.396 -10.907 67.321 1.00 13.32 N ATOM 287 CA LEU A 18 0.099 -12.100 67.999 1.00 64.35 C ATOM 288 C LEU A 18 -0.460 -13.384 67.390 1.00 73.55 C ATOM 289 O LEU A 18 0.217 -14.411 67.348 1.00 1.11 O ATOM 290 CB LEU A 18 -0.312 -12.053 69.475 1.00 23.24 C ATOM 291 CG LEU A 18 0.225 -10.783 70.158 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.124 -10.833 71.653 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.754 -10.687 69.991 1.00 62.50 C ATOM 0 H LEU A 18 -0.957 -10.290 67.908 1.00 13.32 H new ATOM 0 HA LEU A 18 1.183 -12.109 67.888 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.399 -12.081 69.554 1.00 23.24 H new ATOM 0 HB3 LEU A 18 0.068 -12.935 69.990 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.232 -9.908 69.695 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.253 -9.936 72.145 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.206 -10.885 71.772 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.333 -11.714 72.104 1.00 51.45 H new ATOM 0 HD21 LEU A 18 2.117 -9.783 70.480 1.00 62.50 H new ATOM 0 HD22 LEU A 18 2.225 -11.559 70.444 1.00 62.50 H new ATOM 0 HD23 LEU A 18 2.003 -10.651 68.930 1.00 62.50 H new ATOM 305 N HIS A 19 -1.725 -13.329 66.982 1.00 44.31 N ATOM 306 CA HIS A 19 -2.400 -14.508 66.449 1.00 21.24 C ATOM 307 C HIS A 19 -1.755 -15.111 65.194 1.00 30.12 C ATOM 308 O HIS A 19 -1.607 -16.320 65.115 1.00 12.43 O ATOM 309 CB HIS A 19 -3.854 -14.153 66.134 1.00 12.43 C ATOM 310 CG HIS A 19 -4.578 -15.384 65.659 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.717 -15.686 64.313 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.200 -16.403 66.337 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.398 -16.842 64.224 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.717 -17.323 65.430 1.00 31.43 N ATOM 0 H HIS A 19 -2.300 -12.487 67.010 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.320 -15.270 67.224 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.342 -13.751 67.022 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.893 -13.377 65.369 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.276 -16.479 67.412 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.656 -17.323 63.292 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.229 -18.180 65.640 1.00 31.43 H new ATOM 323 N LEU A 20 -1.395 -14.263 64.227 1.00 53.41 N ATOM 324 CA LEU A 20 -0.816 -14.719 62.942 1.00 33.53 C ATOM 325 C LEU A 20 0.090 -15.952 63.101 1.00 54.01 C ATOM 326 O LEU A 20 1.294 -15.797 63.310 1.00 31.14 O ATOM 327 CB LEU A 20 -0.001 -13.574 62.318 1.00 25.23 C ATOM 328 CG LEU A 20 -0.740 -12.238 62.499 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.022 -11.122 61.782 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.146 -12.344 61.907 1.00 14.15 C ATOM 0 H LEU A 20 -1.491 -13.250 64.302 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.647 -15.005 62.297 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.982 -13.521 62.786 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.160 -13.768 61.258 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.805 -12.010 63.563 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.506 -10.178 61.914 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.025 -11.038 62.201 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.092 -11.354 60.719 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.668 -11.396 62.037 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -2.077 -12.578 60.845 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.697 -13.134 62.417 1.00 14.15 H new ATOM 342 N PRO A 21 -0.435 -17.176 63.038 1.00 5.43 N ATOM 343 CA PRO A 21 0.425 -18.387 63.231 1.00 4.55 C ATOM 344 C PRO A 21 1.435 -18.577 62.096 1.00 42.01 C ATOM 345 O PRO A 21 2.555 -19.044 62.302 1.00 40.55 O ATOM 346 CB PRO A 21 -0.582 -19.546 63.302 1.00 51.03 C ATOM 347 CG PRO A 21 -1.767 -19.080 62.515 1.00 52.01 C ATOM 348 CD PRO A 21 -1.839 -17.556 62.698 1.00 10.12 C ATOM 0 HA PRO A 21 1.043 -18.311 64.125 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.163 -20.459 62.880 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.856 -19.768 64.333 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.660 -19.340 61.462 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.681 -19.557 62.870 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.180 -17.059 61.790 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.533 -17.280 63.492 1.00 10.12 H new ATOM 356 N ASN A 22 0.996 -18.216 60.894 1.00 21.44 N ATOM 357 CA ASN A 22 1.809 -18.342 59.686 1.00 1.13 C ATOM 358 C ASN A 22 3.115 -17.558 59.777 1.00 54.44 C ATOM 359 O ASN A 22 4.124 -17.947 59.189 1.00 64.32 O ATOM 360 CB ASN A 22 1.009 -17.860 58.473 1.00 64.41 C ATOM 361 CG ASN A 22 -0.207 -18.763 58.250 1.00 1.31 C ATOM 362 OD1 ASN A 22 -0.254 -19.880 58.767 1.00 33.00 O ATOM 363 ND2 ASN A 22 -1.203 -18.344 57.507 1.00 41.12 N ATOM 0 H ASN A 22 0.067 -17.828 60.729 1.00 21.44 H new ATOM 0 HA ASN A 22 2.066 -19.396 59.578 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.684 -16.831 58.628 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.642 -17.864 57.586 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -2.015 -18.943 57.358 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -1.166 -17.419 57.078 1.00 41.12 H new ATOM 370 N LEU A 23 3.068 -16.416 60.457 1.00 72.44 N ATOM 371 CA LEU A 23 4.231 -15.534 60.553 1.00 24.15 C ATOM 372 C LEU A 23 5.074 -15.814 61.791 1.00 4.35 C ATOM 373 O LEU A 23 4.544 -16.114 62.860 1.00 20.33 O ATOM 374 CB LEU A 23 3.759 -14.084 60.620 1.00 62.31 C ATOM 375 CG LEU A 23 2.829 -13.753 59.445 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.512 -12.255 59.473 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.491 -14.111 58.110 1.00 50.21 C ATOM 0 H LEU A 23 2.241 -16.079 60.949 1.00 72.44 H new ATOM 0 HA LEU A 23 4.845 -15.716 59.671 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.237 -13.911 61.561 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.621 -13.416 60.606 1.00 62.31 H new ATOM 0 HG LEU A 23 1.913 -14.336 59.541 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.851 -12.007 58.642 1.00 2.41 H new ATOM 0 HD12 LEU A 23 2.022 -12.004 60.414 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.437 -11.686 59.383 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.814 -13.868 57.291 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.414 -13.543 57.998 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.716 -15.177 58.090 1.00 50.21 H new ATOM 389 N ASN A 24 6.395 -15.677 61.644 1.00 53.33 N ATOM 390 CA ASN A 24 7.295 -15.881 62.772 1.00 34.12 C ATOM 391 C ASN A 24 7.248 -14.642 63.661 1.00 21.20 C ATOM 392 O ASN A 24 6.607 -13.652 63.311 1.00 4.03 O ATOM 393 CB ASN A 24 8.731 -16.160 62.302 1.00 54.45 C ATOM 394 CG ASN A 24 9.384 -14.916 61.698 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.537 -14.976 61.272 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.726 -13.796 61.622 1.00 10.10 N ATOM 0 H ASN A 24 6.855 -15.430 60.768 1.00 53.33 H new ATOM 0 HA ASN A 24 6.970 -16.755 63.336 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.327 -16.511 63.144 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.722 -16.961 61.563 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.166 -12.973 61.211 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.770 -13.741 61.974 1.00 10.10 H new ATOM 403 N GLU A 25 7.872 -14.708 64.822 1.00 2.50 N ATOM 404 CA GLU A 25 7.822 -13.585 65.752 1.00 70.01 C ATOM 405 C GLU A 25 8.444 -12.288 65.207 1.00 23.41 C ATOM 406 O GLU A 25 7.972 -11.204 65.548 1.00 54.44 O ATOM 407 CB GLU A 25 8.553 -13.974 67.044 1.00 41.34 C ATOM 408 CG GLU A 25 7.818 -15.114 67.764 1.00 14.41 C ATOM 409 CD GLU A 25 6.414 -14.682 68.185 1.00 31.22 C ATOM 410 OE1 GLU A 25 6.167 -13.489 68.223 1.00 53.54 O ATOM 411 OE2 GLU A 25 5.606 -15.554 68.463 1.00 60.43 O ATOM 0 H GLU A 25 8.412 -15.511 65.144 1.00 2.50 H new ATOM 0 HA GLU A 25 6.766 -13.377 65.925 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.572 -14.282 66.812 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.624 -13.108 67.702 1.00 41.34 H new ATOM 0 HG2 GLU A 25 7.754 -15.982 67.107 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.387 -15.420 68.642 1.00 14.41 H new ATOM 418 N GLU A 26 9.512 -12.361 64.408 1.00 15.03 N ATOM 419 CA GLU A 26 10.129 -11.114 63.933 1.00 73.00 C ATOM 420 C GLU A 26 9.175 -10.262 63.083 1.00 60.10 C ATOM 421 O GLU A 26 9.128 -9.033 63.234 1.00 20.24 O ATOM 422 CB GLU A 26 11.383 -11.450 63.115 1.00 33.15 C ATOM 423 CG GLU A 26 12.129 -10.164 62.730 1.00 23.24 C ATOM 424 CD GLU A 26 13.318 -10.499 61.837 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.500 -11.668 61.539 1.00 64.52 O ATOM 426 OE2 GLU A 26 14.030 -9.580 61.464 1.00 33.33 O ATOM 0 H GLU A 26 9.952 -13.223 64.087 1.00 15.03 H new ATOM 0 HA GLU A 26 10.387 -10.524 64.812 1.00 73.00 H new ATOM 0 HB2 GLU A 26 12.039 -12.100 63.694 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.103 -11.999 62.216 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.454 -9.484 62.211 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.471 -9.650 63.628 1.00 23.24 H new ATOM 433 N GLN A 27 8.384 -10.899 62.222 1.00 53.11 N ATOM 434 CA GLN A 27 7.433 -10.141 61.415 1.00 10.33 C ATOM 435 C GLN A 27 6.419 -9.428 62.287 1.00 42.41 C ATOM 436 O GLN A 27 5.996 -8.311 61.987 1.00 34.43 O ATOM 437 CB GLN A 27 6.716 -11.044 60.416 1.00 64.43 C ATOM 438 CG GLN A 27 7.713 -11.586 59.389 1.00 31.30 C ATOM 439 CD GLN A 27 6.984 -12.471 58.385 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.805 -13.664 58.629 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.521 -11.950 57.279 1.00 5.41 N ATOM 0 H GLN A 27 8.381 -11.907 62.068 1.00 53.11 H new ATOM 0 HA GLN A 27 8.002 -9.393 60.862 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.236 -11.870 60.940 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.928 -10.486 59.910 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.203 -10.761 58.873 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.494 -12.156 59.892 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.671 -10.961 57.079 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.010 -12.532 56.616 1.00 5.41 H new ATOM 450 N ARG A 28 6.020 -10.089 63.365 1.00 62.14 N ATOM 451 CA ARG A 28 5.042 -9.511 64.265 1.00 4.15 C ATOM 452 C ARG A 28 5.542 -8.194 64.830 1.00 35.40 C ATOM 453 O ARG A 28 4.775 -7.248 64.997 1.00 32.24 O ATOM 454 CB ARG A 28 4.763 -10.495 65.398 1.00 51.12 C ATOM 455 CG ARG A 28 4.136 -11.760 64.812 1.00 62.14 C ATOM 456 CD ARG A 28 3.755 -12.709 65.944 1.00 71.02 C ATOM 457 NE ARG A 28 3.341 -14.001 65.409 1.00 31.13 N ATOM 458 CZ ARG A 28 3.018 -15.004 66.218 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.078 -14.843 67.511 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.641 -16.150 65.717 1.00 12.35 N ATOM 0 H ARG A 28 6.356 -11.014 63.632 1.00 62.14 H new ATOM 0 HA ARG A 28 4.123 -9.314 63.713 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.688 -10.740 65.921 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.092 -10.046 66.130 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.254 -11.504 64.225 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.838 -12.247 64.135 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.603 -12.842 66.616 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.946 -12.276 66.533 1.00 71.02 H new ATOM 0 HE ARG A 28 3.299 -14.137 64.399 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.373 -13.947 67.900 1.00 41.20 H new ATOM 0 HH12 ARG A 28 2.830 -15.613 68.133 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.595 -16.274 64.706 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.393 -16.921 66.337 1.00 12.35 H new ATOM 474 N ASN A 29 6.840 -8.134 65.111 1.00 24.15 N ATOM 475 CA ASN A 29 7.421 -6.914 65.641 1.00 60.44 C ATOM 476 C ASN A 29 7.199 -5.738 64.714 1.00 75.34 C ATOM 477 O ASN A 29 6.983 -4.616 65.171 1.00 70.51 O ATOM 478 CB ASN A 29 8.915 -7.076 65.897 1.00 73.24 C ATOM 479 CG ASN A 29 9.420 -5.826 66.608 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.120 -5.009 66.008 1.00 23.13 O ATOM 481 ND2 ASN A 29 9.068 -5.607 67.843 1.00 22.23 N ATOM 0 H ASN A 29 7.497 -8.904 64.982 1.00 24.15 H new ATOM 0 HA ASN A 29 6.915 -6.716 66.586 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.102 -7.960 66.506 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.448 -7.219 64.957 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.372 -4.756 68.317 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.488 -6.286 68.336 1.00 22.23 H new ATOM 488 N GLY A 30 7.292 -5.976 63.408 1.00 62.31 N ATOM 489 CA GLY A 30 7.134 -4.870 62.475 1.00 31.33 C ATOM 490 C GLY A 30 5.804 -4.154 62.673 1.00 73.22 C ATOM 491 O GLY A 30 5.755 -2.923 62.648 1.00 3.32 O ATOM 0 H GLY A 30 7.469 -6.888 62.986 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.952 -4.162 62.607 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.198 -5.244 61.453 1.00 31.33 H new ATOM 495 N PHE A 31 4.729 -4.904 62.911 1.00 73.50 N ATOM 496 CA PHE A 31 3.443 -4.263 63.151 1.00 73.42 C ATOM 497 C PHE A 31 3.441 -3.414 64.418 1.00 41.15 C ATOM 498 O PHE A 31 2.849 -2.336 64.443 1.00 74.33 O ATOM 499 CB PHE A 31 2.298 -5.283 63.213 1.00 34.44 C ATOM 500 CG PHE A 31 2.059 -5.878 61.844 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.266 -5.172 60.931 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.616 -7.111 61.481 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.027 -5.693 59.658 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.375 -7.634 60.200 1.00 64.45 C ATOM 505 CZ PHE A 31 1.578 -6.921 59.290 1.00 32.21 C ATOM 0 H PHE A 31 4.722 -5.924 62.942 1.00 73.50 H new ATOM 0 HA PHE A 31 3.280 -3.602 62.299 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.542 -6.072 63.924 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.389 -4.800 63.572 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.838 -4.221 61.213 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.228 -7.657 62.183 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.415 -5.145 58.957 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.802 -8.584 59.915 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.391 -7.323 58.305 1.00 32.21 H new ATOM 515 N ILE A 32 4.069 -3.913 65.485 1.00 5.31 N ATOM 516 CA ILE A 32 4.067 -3.166 66.737 1.00 13.12 C ATOM 517 C ILE A 32 4.689 -1.788 66.571 1.00 53.33 C ATOM 518 O ILE A 32 4.142 -0.788 67.034 1.00 22.52 O ATOM 519 CB ILE A 32 4.870 -3.928 67.800 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.249 -5.310 68.022 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.845 -3.133 69.114 1.00 2.52 C ATOM 522 CD1 ILE A 32 5.118 -6.129 68.981 1.00 12.55 C ATOM 0 H ILE A 32 4.569 -4.802 65.507 1.00 5.31 H new ATOM 0 HA ILE A 32 3.027 -3.051 67.044 1.00 13.12 H new ATOM 0 HB ILE A 32 5.900 -4.050 67.465 1.00 3.21 H new ATOM 0 HG12 ILE A 32 3.244 -5.204 68.430 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.153 -5.832 67.070 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.414 -3.669 69.874 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.289 -2.151 68.953 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.814 -3.015 69.448 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.668 -7.110 69.132 1.00 12.55 H new ATOM 0 HD12 ILE A 32 6.115 -6.249 68.557 1.00 12.55 H new ATOM 0 HD13 ILE A 32 5.191 -5.612 69.938 1.00 12.55 H new ATOM 534 N GLN A 33 5.850 -1.748 65.927 1.00 33.25 N ATOM 535 CA GLN A 33 6.549 -0.489 65.734 1.00 44.43 C ATOM 536 C GLN A 33 5.731 0.486 64.887 1.00 41.02 C ATOM 537 O GLN A 33 5.697 1.692 65.151 1.00 62.52 O ATOM 538 CB GLN A 33 7.883 -0.795 65.055 1.00 11.33 C ATOM 539 CG GLN A 33 8.716 -1.655 66.010 1.00 23.13 C ATOM 540 CD GLN A 33 10.044 -2.043 65.372 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.251 -1.822 64.179 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.938 -2.665 66.091 1.00 22.34 N ATOM 0 H GLN A 33 6.320 -2.564 65.535 1.00 33.25 H new ATOM 0 HA GLN A 33 6.709 -0.010 66.700 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.720 -1.320 64.114 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.410 0.129 64.817 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.898 -1.107 66.934 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.159 -2.554 66.276 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.762 -2.846 67.079 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.813 -2.970 65.665 1.00 22.34 H new ATOM 551 N SER A 34 5.062 -0.054 63.870 1.00 11.43 N ATOM 552 CA SER A 34 4.239 0.762 62.990 1.00 62.44 C ATOM 553 C SER A 34 3.113 1.444 63.747 1.00 44.14 C ATOM 554 O SER A 34 2.744 2.579 63.447 1.00 31.42 O ATOM 555 CB SER A 34 3.651 -0.103 61.875 1.00 73.44 C ATOM 556 OG SER A 34 2.988 0.734 60.935 1.00 55.11 O ATOM 0 H SER A 34 5.075 -1.047 63.639 1.00 11.43 H new ATOM 0 HA SER A 34 4.878 1.535 62.563 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.441 -0.669 61.382 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.952 -0.828 62.291 1.00 73.44 H new ATOM 0 HG SER A 34 2.610 0.184 60.217 1.00 55.11 H new ATOM 562 N LEU A 35 2.545 0.727 64.713 1.00 61.32 N ATOM 563 CA LEU A 35 1.433 1.267 65.476 1.00 34.02 C ATOM 564 C LEU A 35 1.817 2.554 66.188 1.00 42.43 C ATOM 565 O LEU A 35 1.029 3.500 66.237 1.00 22.40 O ATOM 566 CB LEU A 35 0.990 0.211 66.504 1.00 22.42 C ATOM 567 CG LEU A 35 -0.250 0.674 67.291 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.499 0.645 66.399 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.459 -0.273 68.477 1.00 41.21 C ATOM 0 H LEU A 35 2.833 -0.214 64.980 1.00 61.32 H new ATOM 0 HA LEU A 35 0.617 1.503 64.793 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.769 -0.726 65.992 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.808 0.010 67.196 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.092 1.695 67.637 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.364 0.976 66.974 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.353 1.310 65.547 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.667 -0.371 66.042 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.335 0.042 69.045 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.611 -1.288 68.110 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.420 -0.248 69.122 1.00 41.21 H new ATOM 581 N LYS A 36 3.025 2.598 66.737 1.00 14.21 N ATOM 582 CA LYS A 36 3.462 3.797 67.431 1.00 33.34 C ATOM 583 C LYS A 36 3.509 5.002 66.496 1.00 11.12 C ATOM 584 O LYS A 36 3.167 6.116 66.890 1.00 20.33 O ATOM 585 CB LYS A 36 4.860 3.571 68.025 1.00 73.11 C ATOM 586 CG LYS A 36 4.881 2.360 68.979 1.00 31.42 C ATOM 587 CD LYS A 36 3.981 2.588 70.203 1.00 4.15 C ATOM 588 CE LYS A 36 4.212 1.464 71.217 1.00 25.42 C ATOM 589 NZ LYS A 36 3.110 1.466 72.221 1.00 71.12 N ATOM 0 H LYS A 36 3.703 1.836 66.716 1.00 14.21 H new ATOM 0 HA LYS A 36 2.742 4.003 68.223 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.577 3.413 67.220 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.176 4.465 68.563 1.00 73.11 H new ATOM 0 HG2 LYS A 36 4.550 1.469 68.445 1.00 31.42 H new ATOM 0 HG3 LYS A 36 5.903 2.173 69.308 1.00 31.42 H new ATOM 0 HD2 LYS A 36 4.202 3.554 70.657 1.00 4.15 H new ATOM 0 HD3 LYS A 36 2.934 2.611 69.900 1.00 4.15 H new ATOM 0 HE2 LYS A 36 4.251 0.502 70.707 1.00 25.42 H new ATOM 0 HE3 LYS A 36 5.172 1.600 71.715 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 3.267 0.703 72.910 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 3.093 2.381 72.716 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 2.201 1.316 71.739 1.00 71.12 H new ATOM 603 N ASP A 37 3.966 4.780 65.260 1.00 24.34 N ATOM 604 CA ASP A 37 4.078 5.883 64.304 1.00 34.10 C ATOM 605 C ASP A 37 2.743 6.566 63.991 1.00 0.00 C ATOM 606 O ASP A 37 2.679 7.790 63.880 1.00 4.30 O ATOM 607 CB ASP A 37 4.688 5.355 63.003 1.00 73.02 C ATOM 608 CG ASP A 37 4.995 6.516 62.061 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.048 7.113 62.212 1.00 72.31 O ATOM 610 OD2 ASP A 37 4.171 6.791 61.204 1.00 40.14 O ATOM 0 H ASP A 37 4.258 3.869 64.905 1.00 24.34 H new ATOM 0 HA ASP A 37 4.713 6.637 64.768 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.601 4.800 63.219 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.998 4.660 62.524 1.00 73.02 H new ATOM 615 N ASP A 38 1.682 5.769 63.834 1.00 14.53 N ATOM 616 CA ASP A 38 0.349 6.309 63.514 1.00 52.01 C ATOM 617 C ASP A 38 -0.751 5.664 64.362 1.00 55.12 C ATOM 618 O ASP A 38 -1.500 4.838 63.840 1.00 54.45 O ATOM 619 CB ASP A 38 0.065 6.047 62.036 1.00 64.33 C ATOM 620 CG ASP A 38 1.196 6.606 61.181 1.00 75.33 C ATOM 621 OD1 ASP A 38 1.202 7.804 60.948 1.00 43.12 O ATOM 622 OD2 ASP A 38 2.041 5.828 60.770 1.00 43.15 O ATOM 0 H ASP A 38 1.715 4.753 63.922 1.00 14.53 H new ATOM 0 HA ASP A 38 0.348 7.377 63.733 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.039 4.976 61.861 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -0.880 6.509 61.751 1.00 64.33 H new ATOM 627 N PRO A 39 -0.889 5.967 65.628 1.00 2.35 N ATOM 628 CA PRO A 39 -1.955 5.310 66.447 1.00 63.52 C ATOM 629 C PRO A 39 -3.376 5.540 65.899 1.00 2.21 C ATOM 630 O PRO A 39 -4.232 4.663 66.019 1.00 61.23 O ATOM 631 CB PRO A 39 -1.772 5.925 67.854 1.00 53.14 C ATOM 632 CG PRO A 39 -0.967 7.175 67.645 1.00 51.34 C ATOM 633 CD PRO A 39 -0.093 6.924 66.414 1.00 64.23 C ATOM 0 HA PRO A 39 -1.854 4.225 66.440 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.735 6.151 68.312 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.257 5.233 68.520 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.618 8.035 67.490 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.354 7.393 68.519 1.00 51.34 H new ATOM 0 HD2 PRO A 39 0.095 7.843 65.859 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.879 6.512 66.687 1.00 64.23 H new ATOM 641 N SER A 40 -3.625 6.700 65.288 1.00 4.33 N ATOM 642 CA SER A 40 -4.953 6.977 64.726 1.00 13.21 C ATOM 643 C SER A 40 -5.276 6.018 63.579 1.00 51.10 C ATOM 644 O SER A 40 -6.437 5.701 63.317 1.00 32.13 O ATOM 645 CB SER A 40 -5.016 8.418 64.218 1.00 51.14 C ATOM 646 OG SER A 40 -4.161 8.557 63.092 1.00 23.14 O ATOM 0 H SER A 40 -2.943 7.449 65.170 1.00 4.33 H new ATOM 0 HA SER A 40 -5.690 6.834 65.516 1.00 13.21 H new ATOM 0 HB2 SER A 40 -6.040 8.675 63.946 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.713 9.107 65.006 1.00 51.14 H new ATOM 0 HG SER A 40 -4.201 9.479 62.763 1.00 23.14 H new ATOM 652 N GLN A 41 -4.226 5.587 62.897 1.00 64.11 N ATOM 653 CA GLN A 41 -4.338 4.681 61.753 1.00 21.21 C ATOM 654 C GLN A 41 -4.338 3.219 62.171 1.00 63.34 C ATOM 655 O GLN A 41 -4.214 2.340 61.323 1.00 64.12 O ATOM 656 CB GLN A 41 -3.173 4.929 60.793 1.00 4.21 C ATOM 657 CG GLN A 41 -3.154 6.400 60.367 1.00 53.11 C ATOM 658 CD GLN A 41 -4.443 6.743 59.630 1.00 73.40 C ATOM 659 OE1 GLN A 41 -4.826 6.044 58.694 1.00 23.22 O ATOM 660 NE2 GLN A 41 -5.143 7.779 59.997 1.00 31.31 N ATOM 0 H GLN A 41 -3.267 5.854 63.118 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.291 4.886 61.265 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.231 4.669 61.275 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.270 4.289 59.916 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -3.044 7.040 61.243 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -2.295 6.590 59.723 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.826 8.360 60.773 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -6.008 8.009 59.508 1.00 31.31 H new ATOM 669 N SER A 42 -4.422 2.947 63.465 1.00 22.41 N ATOM 670 CA SER A 42 -4.353 1.563 63.914 1.00 32.10 C ATOM 671 C SER A 42 -5.444 0.709 63.295 1.00 23.14 C ATOM 672 O SER A 42 -5.223 -0.476 63.049 1.00 21.14 O ATOM 673 CB SER A 42 -4.496 1.511 65.433 1.00 2.01 C ATOM 674 OG SER A 42 -5.812 1.911 65.794 1.00 23.11 O ATOM 0 H SER A 42 -4.535 3.642 64.203 1.00 22.41 H new ATOM 0 HA SER A 42 -3.387 1.166 63.601 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.298 0.502 65.794 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.762 2.167 65.902 1.00 2.01 H new ATOM 0 HG SER A 42 -5.908 1.877 66.769 1.00 23.11 H new ATOM 680 N ALA A 43 -6.605 1.278 63.008 1.00 65.21 N ATOM 681 CA ALA A 43 -7.631 0.465 62.382 1.00 63.33 C ATOM 682 C ALA A 43 -7.177 0.028 60.989 1.00 54.34 C ATOM 683 O ALA A 43 -7.343 -1.131 60.595 1.00 22.33 O ATOM 684 CB ALA A 43 -8.930 1.268 62.271 1.00 1.04 C ATOM 0 H ALA A 43 -6.852 2.251 63.188 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.804 -0.420 62.994 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.698 0.654 61.800 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.261 1.564 63.266 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.757 2.159 61.667 1.00 1.04 H new ATOM 690 N ASN A 44 -6.581 0.967 60.252 1.00 0.42 N ATOM 691 CA ASN A 44 -6.091 0.666 58.914 1.00 64.12 C ATOM 692 C ASN A 44 -5.024 -0.427 58.931 1.00 64.33 C ATOM 693 O ASN A 44 -4.994 -1.293 58.057 1.00 73.11 O ATOM 694 CB ASN A 44 -5.531 1.944 58.291 1.00 33.42 C ATOM 695 CG ASN A 44 -6.646 2.984 58.185 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.781 2.641 57.854 1.00 74.23 O ATOM 697 ND2 ASN A 44 -6.399 4.232 58.476 1.00 54.12 N ATOM 0 H ASN A 44 -6.429 1.928 60.557 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.923 0.292 58.318 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.714 2.331 58.899 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.121 1.732 57.304 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.147 4.924 58.429 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -5.458 4.515 58.750 1.00 54.12 H new ATOM 704 N LEU A 45 -4.159 -0.389 59.947 1.00 41.32 N ATOM 705 CA LEU A 45 -3.108 -1.394 60.076 1.00 63.54 C ATOM 706 C LEU A 45 -3.698 -2.775 60.285 1.00 61.15 C ATOM 707 O LEU A 45 -3.146 -3.775 59.827 1.00 54.24 O ATOM 708 CB LEU A 45 -2.181 -1.067 61.253 1.00 51.25 C ATOM 709 CG LEU A 45 -1.533 0.317 61.082 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.538 0.540 62.223 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.793 0.404 59.734 1.00 11.44 C ATOM 0 H LEU A 45 -4.166 0.318 60.682 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.535 -1.384 59.149 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.747 -1.094 62.184 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.405 -1.828 61.330 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.310 1.081 61.102 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.071 1.519 62.113 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.062 0.493 63.177 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.230 -0.233 62.193 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.341 1.390 59.630 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.015 -0.358 59.696 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.499 0.241 58.920 1.00 11.44 H new ATOM 723 N LEU A 46 -4.801 -2.824 61.018 1.00 71.41 N ATOM 724 CA LEU A 46 -5.425 -4.096 61.322 1.00 61.10 C ATOM 725 C LEU A 46 -5.790 -4.842 60.047 1.00 31.50 C ATOM 726 O LEU A 46 -5.605 -6.056 59.961 1.00 54.02 O ATOM 727 CB LEU A 46 -6.679 -3.825 62.161 1.00 60.53 C ATOM 728 CG LEU A 46 -7.335 -5.142 62.608 1.00 44.45 C ATOM 729 CD1 LEU A 46 -6.464 -5.852 63.658 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.718 -4.823 63.198 1.00 0.20 C ATOM 0 H LEU A 46 -5.274 -2.008 61.407 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.728 -4.723 61.878 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.415 -3.230 63.036 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.391 -3.238 61.580 1.00 60.53 H new ATOM 0 HG LEU A 46 -7.438 -5.807 61.751 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -6.945 -6.782 63.962 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -5.486 -6.073 63.230 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -6.343 -5.206 64.527 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -9.198 -5.747 63.520 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.604 -4.156 64.052 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -9.334 -4.340 62.440 1.00 0.20 H new ATOM 742 N ALA A 47 -6.285 -4.122 59.049 1.00 34.35 N ATOM 743 CA ALA A 47 -6.635 -4.768 57.789 1.00 53.05 C ATOM 744 C ALA A 47 -5.401 -5.315 57.068 1.00 12.35 C ATOM 745 O ALA A 47 -5.450 -6.382 56.454 1.00 23.24 O ATOM 746 CB ALA A 47 -7.351 -3.773 56.876 1.00 33.42 C ATOM 0 H ALA A 47 -6.451 -3.116 59.082 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.292 -5.606 58.022 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.610 -4.262 55.937 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.260 -3.420 57.364 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.695 -2.926 56.675 1.00 33.42 H new ATOM 752 N GLU A 48 -4.304 -4.557 57.127 1.00 4.11 N ATOM 753 CA GLU A 48 -3.070 -4.945 56.455 1.00 71.31 C ATOM 754 C GLU A 48 -2.451 -6.219 57.018 1.00 53.14 C ATOM 755 O GLU A 48 -1.838 -6.988 56.277 1.00 1.34 O ATOM 756 CB GLU A 48 -2.050 -3.804 56.577 1.00 1.10 C ATOM 757 CG GLU A 48 -2.538 -2.558 55.821 1.00 43.35 C ATOM 758 CD GLU A 48 -2.689 -2.845 54.329 1.00 0.13 C ATOM 759 OE1 GLU A 48 -2.112 -3.816 53.867 1.00 22.11 O ATOM 760 OE2 GLU A 48 -3.362 -2.074 53.666 1.00 1.25 O ATOM 0 H GLU A 48 -4.249 -3.673 57.633 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.326 -5.143 55.414 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.893 -3.560 57.628 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.088 -4.125 56.177 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -3.494 -2.232 56.230 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -1.833 -1.740 55.968 1.00 43.35 H new ATOM 767 N ALA A 49 -2.560 -6.428 58.329 1.00 33.23 N ATOM 768 CA ALA A 49 -1.936 -7.605 58.915 1.00 2.00 C ATOM 769 C ALA A 49 -2.545 -8.897 58.392 1.00 71.01 C ATOM 770 O ALA A 49 -1.824 -9.846 58.084 1.00 35.52 O ATOM 771 CB ALA A 49 -2.079 -7.561 60.436 1.00 23.43 C ATOM 0 H ALA A 49 -3.056 -5.821 58.982 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.884 -7.591 58.631 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.611 -8.444 60.871 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.593 -6.665 60.821 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.136 -7.543 60.702 1.00 23.43 H new ATOM 777 N LYS A 50 -3.865 -8.932 58.269 1.00 4.25 N ATOM 778 CA LYS A 50 -4.511 -10.126 57.754 1.00 23.31 C ATOM 779 C LYS A 50 -4.052 -10.429 56.334 1.00 72.12 C ATOM 780 O LYS A 50 -3.882 -11.586 55.953 1.00 75.31 O ATOM 781 CB LYS A 50 -6.031 -9.946 57.773 1.00 25.20 C ATOM 782 CG LYS A 50 -6.511 -9.821 59.221 1.00 15.54 C ATOM 783 CD LYS A 50 -8.033 -9.620 59.250 1.00 73.13 C ATOM 784 CE LYS A 50 -8.755 -10.894 58.787 1.00 33.33 C ATOM 785 NZ LYS A 50 -10.144 -10.898 59.328 1.00 30.21 N ATOM 0 H LYS A 50 -4.494 -8.167 58.512 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.232 -10.964 58.393 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.310 -9.057 57.208 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.515 -10.795 57.290 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.243 -10.717 59.781 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.015 -8.981 59.707 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.352 -9.361 60.260 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.307 -8.785 58.605 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.777 -10.938 57.698 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.216 -11.777 59.131 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.636 -11.760 59.016 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.112 -10.875 60.367 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.655 -10.062 58.979 1.00 30.21 H new ATOM 799 N LYS A 51 -3.883 -9.369 55.545 1.00 23.43 N ATOM 800 CA LYS A 51 -3.479 -9.520 54.154 1.00 54.50 C ATOM 801 C LYS A 51 -2.123 -10.205 53.998 1.00 75.32 C ATOM 802 O LYS A 51 -1.951 -11.058 53.128 1.00 61.01 O ATOM 803 CB LYS A 51 -3.435 -8.133 53.508 1.00 24.15 C ATOM 804 CG LYS A 51 -3.157 -8.249 52.009 1.00 5.50 C ATOM 805 CD LYS A 51 -3.064 -6.844 51.410 1.00 53.11 C ATOM 806 CE LYS A 51 -2.942 -6.940 49.892 1.00 31.35 C ATOM 807 NZ LYS A 51 -3.204 -5.604 49.286 1.00 54.42 N ATOM 0 H LYS A 51 -4.019 -8.404 55.845 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.210 -10.162 53.661 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.383 -7.620 53.669 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.661 -7.529 53.982 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.228 -8.793 51.839 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.951 -8.815 51.521 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.948 -6.265 51.678 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -2.202 -6.319 51.821 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -1.945 -7.286 49.618 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -3.651 -7.672 49.505 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -3.121 -5.670 48.251 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -4.164 -5.291 49.537 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -2.511 -4.917 49.646 1.00 54.42 H new ATOM 821 N LEU A 52 -1.159 -9.829 54.836 1.00 14.24 N ATOM 822 CA LEU A 52 0.168 -10.430 54.749 1.00 55.12 C ATOM 823 C LEU A 52 0.096 -11.928 55.005 1.00 73.34 C ATOM 824 O LEU A 52 0.814 -12.717 54.387 1.00 73.02 O ATOM 825 CB LEU A 52 1.125 -9.763 55.750 1.00 71.21 C ATOM 826 CG LEU A 52 2.562 -10.305 55.576 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.172 -9.789 54.258 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.431 -9.830 56.751 1.00 45.20 C ATOM 0 H LEU A 52 -1.268 -9.127 55.567 1.00 14.24 H new ATOM 0 HA LEU A 52 0.551 -10.271 53.741 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.118 -8.683 55.603 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.782 -9.948 56.768 1.00 71.21 H new ATOM 0 HG LEU A 52 2.527 -11.394 55.552 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.184 -10.179 54.148 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.562 -10.123 53.419 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.202 -8.700 54.273 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.445 -10.211 56.631 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.453 -8.740 56.770 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.012 -10.201 57.686 1.00 45.20 H new ATOM 840 N ASN A 53 -0.763 -12.304 55.946 1.00 30.55 N ATOM 841 CA ASN A 53 -0.915 -13.702 56.318 1.00 12.22 C ATOM 842 C ASN A 53 -1.271 -14.569 55.117 1.00 20.35 C ATOM 843 O ASN A 53 -0.791 -15.699 54.990 1.00 22.15 O ATOM 844 CB ASN A 53 -2.041 -13.802 57.353 1.00 4.55 C ATOM 845 CG ASN A 53 -2.134 -15.209 57.926 1.00 21.40 C ATOM 846 OD1 ASN A 53 -3.021 -15.977 57.550 1.00 11.02 O ATOM 847 ND2 ASN A 53 -1.293 -15.582 58.845 1.00 12.51 N ATOM 0 H ASN A 53 -1.362 -11.661 56.463 1.00 30.55 H new ATOM 0 HA ASN A 53 0.032 -14.060 56.722 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.864 -13.089 58.158 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.990 -13.531 56.890 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -1.367 -16.512 59.256 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.560 -14.944 59.154 1.00 12.51 H new ATOM 854 N ASP A 54 -2.140 -14.044 54.257 1.00 50.01 N ATOM 855 CA ASP A 54 -2.577 -14.787 53.081 1.00 62.34 C ATOM 856 C ASP A 54 -1.442 -15.157 52.123 1.00 11.11 C ATOM 857 O ASP A 54 -1.447 -16.251 51.558 1.00 73.25 O ATOM 858 CB ASP A 54 -3.620 -13.967 52.322 1.00 11.40 C ATOM 859 CG ASP A 54 -4.247 -14.814 51.219 1.00 5.23 C ATOM 860 OD1 ASP A 54 -3.935 -15.992 51.154 1.00 44.54 O ATOM 861 OD2 ASP A 54 -5.032 -14.272 50.458 1.00 12.01 O ATOM 0 H ASP A 54 -2.552 -13.116 54.352 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.995 -15.724 53.449 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.392 -13.620 53.009 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.155 -13.080 51.891 1.00 11.40 H new