USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 20 THR OG1 : rot 171:sc= 0.185 USER MOD Set 2.2: A 25 LYS NZ :NH3+ -149:sc= 1.06 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -102:sc= 0.478 USER MOD Single : A 9 ASN : amide:sc= -0.41 K(o=-0.41,f=-0.92) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 172:sc= 0.313 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 136:sc= -0.135 (180deg=-0.754) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 114:sc= 0.437 USER MOD Single : A 46 ASN : amide:sc= 0.409 K(o=0.41,f=-6.4!) USER MOD Single : A 47 TYR OH : rot 28:sc= 1.69 USER MOD Single : A 52 LYS NZ :NH3+ 169:sc= -0.0104 (180deg=-0.137) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.340 1.164 -1.262 1.00 0.00 N ATOM 65 CA THR A 5 8.461 0.060 -1.600 1.00 0.00 C ATOM 66 C THR A 5 9.152 -1.028 -2.418 1.00 0.00 C ATOM 67 O THR A 5 10.274 -0.868 -2.902 1.00 0.00 O ATOM 68 CB THR A 5 7.262 0.585 -2.384 1.00 0.00 C ATOM 69 OG1 THR A 5 7.669 1.563 -3.324 1.00 0.00 O ATOM 70 CG2 THR A 5 6.197 1.203 -1.517 1.00 0.00 C ATOM 0 HA THR A 5 8.147 -0.392 -0.659 1.00 0.00 H new ATOM 0 HB THR A 5 6.839 -0.290 -2.877 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.457 2.456 -2.980 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.376 1.554 -2.143 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.824 0.459 -0.813 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.619 2.044 -0.967 1.00 0.00 H new ATOM 78 N VAL A 6 8.422 -2.117 -2.586 1.00 0.00 N ATOM 79 CA VAL A 6 8.818 -3.262 -3.356 1.00 0.00 C ATOM 80 C VAL A 6 7.572 -3.644 -4.108 1.00 0.00 C ATOM 81 O VAL A 6 6.510 -3.206 -3.712 1.00 0.00 O ATOM 82 CB VAL A 6 9.308 -4.405 -2.432 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.745 -4.250 -1.036 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.938 -5.778 -2.946 1.00 0.00 C ATOM 0 H VAL A 6 7.498 -2.222 -2.167 1.00 0.00 H new ATOM 0 HA VAL A 6 9.652 -3.056 -4.027 1.00 0.00 H new ATOM 0 HB VAL A 6 10.395 -4.326 -2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.104 -5.064 -0.407 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.069 -3.298 -0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.656 -4.276 -1.078 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.308 -6.537 -2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.854 -5.857 -3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.385 -5.931 -3.928 1.00 0.00 H new ATOM 94 N GLY A 7 7.654 -4.399 -5.179 1.00 0.00 N ATOM 95 CA GLY A 7 6.423 -4.712 -5.883 1.00 0.00 C ATOM 96 C GLY A 7 5.788 -3.450 -6.437 1.00 0.00 C ATOM 97 O GLY A 7 6.483 -2.446 -6.628 1.00 0.00 O ATOM 0 H GLY A 7 8.510 -4.792 -5.570 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.630 -5.408 -6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.727 -5.209 -5.207 1.00 0.00 H new ATOM 101 N GLY A 8 4.468 -3.482 -6.637 1.00 0.00 N ATOM 102 CA GLY A 8 3.731 -2.312 -7.119 1.00 0.00 C ATOM 103 C GLY A 8 4.446 -1.526 -8.202 1.00 0.00 C ATOM 104 O GLY A 8 5.107 -2.098 -9.074 1.00 0.00 O ATOM 0 H GLY A 8 3.888 -4.305 -6.473 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.764 -2.639 -7.502 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.533 -1.650 -6.276 1.00 0.00 H new ATOM 108 N ASN A 9 4.325 -0.207 -8.131 1.00 0.00 N ATOM 109 CA ASN A 9 4.970 0.679 -9.079 1.00 0.00 C ATOM 110 C ASN A 9 5.501 1.899 -8.346 1.00 0.00 C ATOM 111 O ASN A 9 6.554 1.835 -7.710 1.00 0.00 O ATOM 112 CB ASN A 9 4.005 1.093 -10.216 1.00 0.00 C ATOM 113 CG ASN A 9 2.549 1.199 -9.782 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.940 0.216 -9.376 1.00 0.00 O ATOM 115 ND2 ASN A 9 1.976 2.386 -9.875 1.00 0.00 N ATOM 0 H ASN A 9 3.778 0.273 -7.416 1.00 0.00 H new ATOM 0 HA ASN A 9 5.801 0.148 -9.544 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.325 2.054 -10.619 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.081 0.367 -11.026 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.999 2.503 -9.605 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.510 3.185 -10.217 1.00 0.00 H new ATOM 147 N ALA A 13 8.301 5.406 -4.097 1.00 0.00 N ATOM 148 CA ALA A 13 7.655 6.178 -3.042 1.00 0.00 C ATOM 149 C ALA A 13 7.316 5.308 -1.842 1.00 0.00 C ATOM 150 O ALA A 13 6.955 4.148 -1.994 1.00 0.00 O ATOM 151 CB ALA A 13 6.393 6.841 -3.573 1.00 0.00 C ATOM 0 HA ALA A 13 8.357 6.945 -2.716 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.920 7.414 -2.776 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.651 7.508 -4.396 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.702 6.076 -3.929 1.00 0.00 H new ATOM 157 N PRO A 14 7.410 5.873 -0.632 1.00 0.00 N ATOM 158 CA PRO A 14 7.098 5.161 0.606 1.00 0.00 C ATOM 159 C PRO A 14 5.593 5.017 0.816 1.00 0.00 C ATOM 160 O PRO A 14 4.817 5.876 0.394 1.00 0.00 O ATOM 161 CB PRO A 14 7.699 6.048 1.709 1.00 0.00 C ATOM 162 CG PRO A 14 8.362 7.201 1.018 1.00 0.00 C ATOM 163 CD PRO A 14 7.808 7.256 -0.379 1.00 0.00 C ATOM 0 HA PRO A 14 7.497 4.147 0.598 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.923 6.399 2.390 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.419 5.489 2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.165 8.133 1.548 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.444 7.068 0.999 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.961 7.939 -0.450 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.555 7.598 -1.096 1.00 0.00 H new ATOM 171 N CYS A 15 5.184 3.944 1.478 1.00 0.00 N ATOM 172 CA CYS A 15 3.769 3.715 1.743 1.00 0.00 C ATOM 173 C CYS A 15 3.261 4.693 2.801 1.00 0.00 C ATOM 174 O CYS A 15 3.870 4.843 3.860 1.00 0.00 O ATOM 175 CB CYS A 15 3.521 2.271 2.202 1.00 0.00 C ATOM 176 SG CYS A 15 3.856 1.013 0.926 1.00 0.00 S ATOM 0 H CYS A 15 5.807 3.222 1.840 1.00 0.00 H new ATOM 0 HA CYS A 15 3.222 3.879 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.146 2.066 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.484 2.177 2.525 1.00 0.00 H new ATOM 181 N VAL A 16 2.151 5.359 2.509 1.00 0.00 N ATOM 182 CA VAL A 16 1.568 6.325 3.433 1.00 0.00 C ATOM 183 C VAL A 16 0.400 5.714 4.193 1.00 0.00 C ATOM 184 O VAL A 16 -0.519 5.163 3.592 1.00 0.00 O ATOM 185 CB VAL A 16 1.071 7.588 2.692 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.459 8.589 3.660 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.197 8.242 1.920 1.00 0.00 C ATOM 0 H VAL A 16 1.634 5.248 1.637 1.00 0.00 H new ATOM 0 HA VAL A 16 2.355 6.607 4.133 1.00 0.00 H new ATOM 0 HB VAL A 16 0.301 7.271 1.989 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.119 9.466 3.110 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.388 8.130 4.171 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.207 8.889 4.394 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.821 9.128 1.408 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.991 8.531 2.609 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.591 7.539 1.186 1.00 0.00 H new ATOM 197 N PHE A 17 0.432 5.824 5.514 1.00 0.00 N ATOM 198 CA PHE A 17 -0.630 5.296 6.335 1.00 0.00 C ATOM 199 C PHE A 17 -1.277 6.408 7.146 1.00 0.00 C ATOM 200 O PHE A 17 -0.598 7.325 7.609 1.00 0.00 O ATOM 201 CB PHE A 17 -0.104 4.225 7.280 1.00 0.00 C ATOM 202 CG PHE A 17 0.470 3.021 6.592 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.340 1.964 6.222 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.821 2.946 6.323 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.189 0.851 5.598 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.362 1.838 5.698 1.00 0.00 C ATOM 207 CZ PHE A 17 1.546 0.781 5.334 1.00 0.00 C ATOM 0 H PHE A 17 1.185 6.275 6.033 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.373 4.851 5.673 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.663 4.665 7.917 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.915 3.903 7.933 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.400 2.009 6.423 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.466 3.765 6.605 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.458 0.033 5.315 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.422 1.797 5.494 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.964 -0.089 4.849 1.00 0.00 H new ATOM 217 N PRO A 18 -2.600 6.340 7.337 1.00 0.00 N ATOM 218 CA PRO A 18 -3.435 5.269 6.805 1.00 0.00 C ATOM 219 C PRO A 18 -3.850 5.533 5.362 1.00 0.00 C ATOM 220 O PRO A 18 -4.329 6.619 5.036 1.00 0.00 O ATOM 221 CB PRO A 18 -4.665 5.277 7.727 1.00 0.00 C ATOM 222 CG PRO A 18 -4.499 6.452 8.651 1.00 0.00 C ATOM 223 CD PRO A 18 -3.398 7.305 8.087 1.00 0.00 C ATOM 0 HA PRO A 18 -2.911 4.313 6.786 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.584 5.366 7.147 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.733 4.347 8.291 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.427 7.019 8.724 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.250 6.118 9.658 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.786 8.096 7.445 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.817 7.788 8.872 1.00 0.00 H new ATOM 231 N PHE A 19 -3.696 4.537 4.502 1.00 0.00 N ATOM 232 CA PHE A 19 -4.091 4.696 3.113 1.00 0.00 C ATOM 233 C PHE A 19 -5.436 4.043 2.911 1.00 0.00 C ATOM 234 O PHE A 19 -5.675 2.939 3.377 1.00 0.00 O ATOM 235 CB PHE A 19 -3.039 4.137 2.150 1.00 0.00 C ATOM 236 CG PHE A 19 -2.864 2.642 2.172 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.613 1.829 1.333 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.934 2.055 3.008 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.437 0.463 1.333 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.761 0.685 3.017 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.510 -0.111 2.176 1.00 0.00 C ATOM 0 H PHE A 19 -3.306 3.624 4.737 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.170 5.759 2.886 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.304 4.439 1.137 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.080 4.600 2.380 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.343 2.273 0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.336 2.674 3.661 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.025 -0.158 0.673 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.039 0.237 3.683 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.370 -1.182 2.178 1.00 0.00 H new ATOM 251 N THR A 20 -6.336 4.750 2.283 1.00 0.00 N ATOM 252 CA THR A 20 -7.678 4.240 2.110 1.00 0.00 C ATOM 253 C THR A 20 -7.865 3.489 0.803 1.00 0.00 C ATOM 254 O THR A 20 -7.654 4.036 -0.280 1.00 0.00 O ATOM 255 CB THR A 20 -8.673 5.402 2.189 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.260 6.350 3.161 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.082 4.973 2.542 1.00 0.00 C ATOM 0 H THR A 20 -6.171 5.674 1.884 1.00 0.00 H new ATOM 0 HA THR A 20 -7.859 3.523 2.911 1.00 0.00 H new ATOM 0 HB THR A 20 -8.685 5.834 1.188 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.822 7.150 3.097 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.730 5.848 2.580 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.452 4.280 1.786 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.080 4.481 3.515 1.00 0.00 H new ATOM 265 N PHE A 21 -8.306 2.250 0.925 1.00 0.00 N ATOM 266 CA PHE A 21 -8.593 1.417 -0.222 1.00 0.00 C ATOM 267 C PHE A 21 -10.020 0.921 -0.079 1.00 0.00 C ATOM 268 O PHE A 21 -10.444 0.614 1.029 1.00 0.00 O ATOM 269 CB PHE A 21 -7.652 0.233 -0.293 1.00 0.00 C ATOM 270 CG PHE A 21 -7.565 -0.390 -1.659 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.090 0.239 -2.783 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.972 -1.622 -1.818 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.016 -0.366 -4.023 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.895 -2.227 -3.053 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.415 -1.599 -4.159 1.00 0.00 C ATOM 0 H PHE A 21 -8.474 1.796 1.823 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.462 1.997 -1.136 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.656 0.553 0.015 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.979 -0.523 0.421 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.559 1.207 -2.686 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.558 -2.125 -0.956 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.431 0.129 -4.889 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.426 -3.195 -3.152 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.353 -2.069 -5.129 1.00 0.00 H new ATOM 285 N LEU A 22 -10.723 0.801 -1.196 1.00 0.00 N ATOM 286 CA LEU A 22 -12.082 0.325 -1.257 1.00 0.00 C ATOM 287 C LEU A 22 -12.953 0.826 -0.095 1.00 0.00 C ATOM 288 O LEU A 22 -13.846 0.123 0.375 1.00 0.00 O ATOM 289 CB LEU A 22 -11.997 -1.172 -1.314 1.00 0.00 C ATOM 290 CG LEU A 22 -11.260 -1.747 -2.534 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.077 -0.738 -3.653 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.967 -2.368 -2.096 1.00 0.00 C ATOM 0 H LEU A 22 -10.343 1.043 -2.111 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.584 0.721 -2.140 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.499 -1.525 -0.411 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.009 -1.577 -1.299 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.887 -2.526 -2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.550 -1.208 -4.484 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.053 -0.390 -3.992 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.497 0.109 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.447 -2.775 -2.963 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.343 -1.612 -1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.170 -3.170 -1.386 1.00 0.00 H new ATOM 304 N GLY A 23 -12.698 2.063 0.344 1.00 0.00 N ATOM 305 CA GLY A 23 -13.476 2.655 1.422 1.00 0.00 C ATOM 306 C GLY A 23 -12.945 2.383 2.825 1.00 0.00 C ATOM 307 O GLY A 23 -13.499 2.903 3.793 1.00 0.00 O ATOM 0 H GLY A 23 -11.964 2.664 -0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.519 3.733 1.269 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.499 2.283 1.358 1.00 0.00 H new ATOM 311 N ASN A 24 -11.898 1.570 2.965 1.00 0.00 N ATOM 312 CA ASN A 24 -11.360 1.254 4.281 1.00 0.00 C ATOM 313 C ASN A 24 -10.008 1.916 4.520 1.00 0.00 C ATOM 314 O ASN A 24 -9.146 1.924 3.643 1.00 0.00 O ATOM 315 CB ASN A 24 -11.202 -0.259 4.403 1.00 0.00 C ATOM 316 CG ASN A 24 -12.484 -1.006 4.111 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.489 -0.844 4.806 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.454 -1.823 3.071 1.00 0.00 N ATOM 0 H ASN A 24 -11.411 1.123 2.188 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.056 1.635 5.028 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.426 -0.596 3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.865 -0.505 5.410 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.287 -2.352 2.814 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.598 -1.923 2.526 1.00 0.00 H new ATOM 325 N LYS A 25 -9.824 2.453 5.723 1.00 0.00 N ATOM 326 CA LYS A 25 -8.586 3.089 6.105 1.00 0.00 C ATOM 327 C LYS A 25 -7.562 2.020 6.468 1.00 0.00 C ATOM 328 O LYS A 25 -7.791 1.228 7.383 1.00 0.00 O ATOM 329 CB LYS A 25 -8.855 3.990 7.298 1.00 0.00 C ATOM 330 CG LYS A 25 -9.934 5.032 7.039 1.00 0.00 C ATOM 331 CD LYS A 25 -9.481 6.072 6.024 1.00 0.00 C ATOM 332 CE LYS A 25 -8.403 6.991 6.588 1.00 0.00 C ATOM 333 NZ LYS A 25 -7.796 7.846 5.535 1.00 0.00 N ATOM 0 H LYS A 25 -10.535 2.455 6.454 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.192 3.685 5.282 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.151 3.376 8.148 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.931 4.496 7.577 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.836 4.539 6.677 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.195 5.526 7.975 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.100 5.569 5.135 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.337 6.668 5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.835 7.623 7.364 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.626 6.391 7.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.804 8.042 5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.839 7.353 4.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.320 8.742 5.470 1.00 0.00 H new ATOM 347 N TYR A 26 -6.455 1.973 5.740 1.00 0.00 N ATOM 348 CA TYR A 26 -5.438 0.969 5.990 1.00 0.00 C ATOM 349 C TYR A 26 -4.256 1.554 6.729 1.00 0.00 C ATOM 350 O TYR A 26 -3.466 2.319 6.181 1.00 0.00 O ATOM 351 CB TYR A 26 -4.993 0.333 4.680 1.00 0.00 C ATOM 352 CG TYR A 26 -6.100 -0.425 3.978 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.290 -0.712 4.621 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.945 -0.867 2.680 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.291 -1.411 3.990 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.937 -1.573 2.042 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.113 -1.844 2.700 1.00 0.00 C ATOM 358 OH TYR A 26 -9.110 -2.551 2.067 1.00 0.00 O ATOM 0 H TYR A 26 -6.242 2.615 4.977 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.873 0.197 6.625 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.616 1.111 4.016 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.164 -0.347 4.877 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.436 -0.381 5.639 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.026 -0.654 2.155 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.215 -1.619 4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.793 -1.914 1.027 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.822 -2.781 1.159 1.00 0.00 H new ATOM 368 N GLU A 27 -4.153 1.175 7.980 1.00 0.00 N ATOM 369 CA GLU A 27 -3.086 1.628 8.853 1.00 0.00 C ATOM 370 C GLU A 27 -1.885 0.701 8.747 1.00 0.00 C ATOM 371 O GLU A 27 -0.770 1.054 9.129 1.00 0.00 O ATOM 372 CB GLU A 27 -3.601 1.674 10.280 1.00 0.00 C ATOM 373 CG GLU A 27 -4.752 2.645 10.478 1.00 0.00 C ATOM 374 CD GLU A 27 -5.381 2.529 11.845 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.873 1.434 12.179 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.391 3.530 12.582 1.00 0.00 O ATOM 0 H GLU A 27 -4.811 0.538 8.429 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.767 2.626 8.552 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.924 0.675 10.574 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.783 1.952 10.944 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.392 3.664 10.333 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.511 2.464 9.717 1.00 0.00 H new ATOM 383 N SER A 28 -2.128 -0.476 8.205 1.00 0.00 N ATOM 384 CA SER A 28 -1.104 -1.470 8.000 1.00 0.00 C ATOM 385 C SER A 28 -1.175 -1.947 6.562 1.00 0.00 C ATOM 386 O SER A 28 -2.083 -1.543 5.830 1.00 0.00 O ATOM 387 CB SER A 28 -1.331 -2.635 8.957 1.00 0.00 C ATOM 388 OG SER A 28 -2.712 -2.943 9.072 1.00 0.00 O ATOM 0 H SER A 28 -3.054 -0.768 7.892 1.00 0.00 H new ATOM 0 HA SER A 28 -0.118 -1.047 8.194 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.789 -3.511 8.602 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.928 -2.386 9.939 1.00 0.00 H new ATOM 0 HG SER A 28 -2.829 -3.694 9.690 1.00 0.00 H new ATOM 394 N CYS A 29 -0.244 -2.798 6.139 1.00 0.00 N ATOM 395 CA CYS A 29 -0.283 -3.300 4.776 1.00 0.00 C ATOM 396 C CYS A 29 -1.566 -4.084 4.560 1.00 0.00 C ATOM 397 O CYS A 29 -2.243 -4.480 5.508 1.00 0.00 O ATOM 398 CB CYS A 29 0.923 -4.174 4.446 1.00 0.00 C ATOM 399 SG CYS A 29 2.516 -3.277 4.416 1.00 0.00 S ATOM 0 H CYS A 29 0.528 -3.146 6.708 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.252 -2.441 4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.986 -4.978 5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.764 -4.641 3.474 1.00 0.00 H new ATOM 404 N THR A 30 -1.894 -4.290 3.313 1.00 0.00 N ATOM 405 CA THR A 30 -3.103 -5.003 2.951 1.00 0.00 C ATOM 406 C THR A 30 -2.828 -5.938 1.792 1.00 0.00 C ATOM 407 O THR A 30 -1.727 -5.977 1.253 1.00 0.00 O ATOM 408 CB THR A 30 -4.199 -4.000 2.537 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.447 -4.650 2.346 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.854 -3.280 1.247 1.00 0.00 C ATOM 0 H THR A 30 -1.338 -3.973 2.519 1.00 0.00 H new ATOM 0 HA THR A 30 -3.438 -5.580 3.813 1.00 0.00 H new ATOM 0 HB THR A 30 -4.266 -3.279 3.352 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.150 -3.979 2.220 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.654 -2.584 0.994 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.921 -2.730 1.375 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.739 -4.008 0.444 1.00 0.00 H new ATOM 418 N SER A 31 -3.853 -6.641 1.391 1.00 0.00 N ATOM 419 CA SER A 31 -3.786 -7.538 0.270 1.00 0.00 C ATOM 420 C SER A 31 -5.005 -7.285 -0.603 1.00 0.00 C ATOM 421 O SER A 31 -5.360 -8.087 -1.469 1.00 0.00 O ATOM 422 CB SER A 31 -3.716 -8.972 0.771 1.00 0.00 C ATOM 423 OG SER A 31 -4.639 -9.183 1.827 1.00 0.00 O ATOM 0 H SER A 31 -4.769 -6.606 1.839 1.00 0.00 H new ATOM 0 HA SER A 31 -2.890 -7.368 -0.328 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.930 -9.659 -0.048 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.706 -9.192 1.116 1.00 0.00 H new ATOM 0 HG SER A 31 -4.579 -10.112 2.133 1.00 0.00 H new ATOM 429 N ALA A 32 -5.631 -6.134 -0.346 1.00 0.00 N ATOM 430 CA ALA A 32 -6.818 -5.689 -1.066 1.00 0.00 C ATOM 431 C ALA A 32 -6.541 -5.539 -2.550 1.00 0.00 C ATOM 432 O ALA A 32 -5.485 -5.050 -2.945 1.00 0.00 O ATOM 433 CB ALA A 32 -7.306 -4.359 -0.492 1.00 0.00 C ATOM 0 H ALA A 32 -5.322 -5.482 0.375 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.592 -6.447 -0.942 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.193 -4.032 -1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.552 -4.486 0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.522 -3.609 -0.594 1.00 0.00 H new ATOM 439 N GLY A 33 -7.493 -5.964 -3.370 1.00 0.00 N ATOM 440 CA GLY A 33 -7.332 -5.869 -4.808 1.00 0.00 C ATOM 441 C GLY A 33 -6.377 -6.911 -5.349 1.00 0.00 C ATOM 442 O GLY A 33 -6.213 -7.038 -6.563 1.00 0.00 O ATOM 0 H GLY A 33 -8.376 -6.374 -3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.303 -5.985 -5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.966 -4.875 -5.066 1.00 0.00 H new ATOM 446 N ARG A 34 -5.743 -7.661 -4.452 1.00 0.00 N ATOM 447 CA ARG A 34 -4.804 -8.691 -4.851 1.00 0.00 C ATOM 448 C ARG A 34 -5.370 -10.081 -4.588 1.00 0.00 C ATOM 449 O ARG A 34 -5.784 -10.772 -5.518 1.00 0.00 O ATOM 450 CB ARG A 34 -3.476 -8.530 -4.113 1.00 0.00 C ATOM 451 CG ARG A 34 -2.727 -7.250 -4.441 1.00 0.00 C ATOM 452 CD ARG A 34 -1.219 -7.439 -4.296 1.00 0.00 C ATOM 453 NE ARG A 34 -0.722 -8.579 -5.077 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.569 -8.578 -6.405 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.831 -7.482 -7.102 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.160 -9.673 -7.029 1.00 0.00 N ATOM 0 H ARG A 34 -5.866 -7.570 -3.444 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.632 -8.580 -5.922 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.665 -8.561 -3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.837 -9.381 -4.349 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.961 -6.940 -5.459 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.061 -6.451 -3.780 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.709 -6.531 -4.618 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.973 -7.587 -3.244 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.477 -9.430 -4.571 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.150 -6.638 -6.625 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.714 -7.482 -8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.039 -10.520 -6.496 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.044 -9.669 -8.042 1.00 0.00 H new ATOM 500 N LYS A 38 0.796 -11.758 -2.110 1.00 0.00 N ATOM 501 CA LYS A 38 1.675 -10.607 -1.968 1.00 0.00 C ATOM 502 C LYS A 38 0.930 -9.426 -1.361 1.00 0.00 C ATOM 503 O LYS A 38 0.056 -8.840 -2.001 1.00 0.00 O ATOM 504 CB LYS A 38 2.210 -10.225 -3.345 1.00 0.00 C ATOM 505 CG LYS A 38 2.871 -11.387 -4.049 1.00 0.00 C ATOM 506 CD LYS A 38 3.042 -11.153 -5.539 1.00 0.00 C ATOM 507 CE LYS A 38 3.409 -12.442 -6.253 1.00 0.00 C ATOM 508 NZ LYS A 38 2.369 -13.498 -6.053 1.00 0.00 N ATOM 0 HA LYS A 38 2.498 -10.867 -1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.391 -9.850 -3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.928 -9.411 -3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.847 -11.570 -3.600 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.275 -12.286 -3.893 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.118 -10.752 -5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.818 -10.406 -5.707 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.530 -12.247 -7.319 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.369 -12.802 -5.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.179 -13.974 -6.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.710 -14.195 -5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.493 -13.061 -5.701 1.00 0.00 H new ATOM 522 N MET A 39 1.278 -9.068 -0.132 1.00 0.00 N ATOM 523 CA MET A 39 0.638 -7.946 0.526 1.00 0.00 C ATOM 524 C MET A 39 1.337 -6.657 0.131 1.00 0.00 C ATOM 525 O MET A 39 2.540 -6.648 -0.111 1.00 0.00 O ATOM 526 CB MET A 39 0.651 -8.128 2.040 1.00 0.00 C ATOM 527 CG MET A 39 -0.036 -9.403 2.500 1.00 0.00 C ATOM 528 SD MET A 39 -0.130 -9.549 4.292 1.00 0.00 S ATOM 529 CE MET A 39 -1.096 -11.049 4.446 1.00 0.00 C ATOM 0 H MET A 39 1.995 -9.536 0.422 1.00 0.00 H new ATOM 0 HA MET A 39 -0.403 -7.895 0.207 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.684 -8.134 2.389 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.162 -7.272 2.506 1.00 0.00 H new ATOM 0 HG2 MET A 39 -1.044 -9.435 2.086 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.501 -10.263 2.099 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.244 -11.279 5.501 1.00 0.00 H new ATOM 0 HE2 MET A 39 -2.064 -10.909 3.965 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.568 -11.873 3.965 1.00 0.00 H new ATOM 539 N TRP A 40 0.579 -5.580 0.040 1.00 0.00 N ATOM 540 CA TRP A 40 1.131 -4.297 -0.362 1.00 0.00 C ATOM 541 C TRP A 40 0.624 -3.156 0.514 1.00 0.00 C ATOM 542 O TRP A 40 -0.023 -3.372 1.535 1.00 0.00 O ATOM 543 CB TRP A 40 0.747 -4.017 -1.818 1.00 0.00 C ATOM 544 CG TRP A 40 -0.737 -3.964 -2.026 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.618 -5.006 -2.031 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.515 -2.783 -2.204 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.889 -4.538 -2.221 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.851 -3.180 -2.325 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.211 -1.428 -2.278 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.874 -2.272 -2.509 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.232 -0.524 -2.459 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.553 -0.950 -2.572 1.00 0.00 C ATOM 0 H TRP A 40 -0.421 -5.567 0.239 1.00 0.00 H new ATOM 0 HA TRP A 40 2.214 -4.351 -0.250 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.187 -3.070 -2.130 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.172 -4.791 -2.457 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.352 -6.045 -1.904 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.730 -5.113 -2.276 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.189 -1.090 -2.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.899 -2.600 -2.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.006 0.531 -2.514 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.336 -0.220 -2.712 1.00 0.00 H new ATOM 563 N CYS A 41 0.915 -1.938 0.079 1.00 0.00 N ATOM 564 CA CYS A 41 0.497 -0.724 0.763 1.00 0.00 C ATOM 565 C CYS A 41 0.545 0.443 -0.216 1.00 0.00 C ATOM 566 O CYS A 41 1.402 0.479 -1.097 1.00 0.00 O ATOM 567 CB CYS A 41 1.383 -0.446 1.982 1.00 0.00 C ATOM 568 SG CYS A 41 3.167 -0.727 1.716 1.00 0.00 S ATOM 0 H CYS A 41 1.454 -1.764 -0.769 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.524 -0.852 1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.235 0.589 2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.050 -1.076 2.806 1.00 0.00 H new ATOM 573 N ALA A 42 -0.376 1.389 -0.088 1.00 0.00 N ATOM 574 CA ALA A 42 -0.399 2.527 -0.998 1.00 0.00 C ATOM 575 C ALA A 42 0.666 3.528 -0.619 1.00 0.00 C ATOM 576 O ALA A 42 1.040 3.638 0.543 1.00 0.00 O ATOM 577 CB ALA A 42 -1.760 3.196 -1.008 1.00 0.00 C ATOM 0 H ALA A 42 -1.106 1.393 0.625 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.195 2.154 -2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.745 4.041 -1.696 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.515 2.479 -1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.999 3.549 -0.005 1.00 0.00 H new ATOM 583 N THR A 43 1.149 4.256 -1.606 1.00 0.00 N ATOM 584 CA THR A 43 2.179 5.252 -1.380 1.00 0.00 C ATOM 585 C THR A 43 1.557 6.632 -1.226 1.00 0.00 C ATOM 586 O THR A 43 2.250 7.647 -1.173 1.00 0.00 O ATOM 587 CB THR A 43 3.170 5.206 -2.534 1.00 0.00 C ATOM 588 OG1 THR A 43 2.568 5.658 -3.736 1.00 0.00 O ATOM 589 CG2 THR A 43 3.684 3.802 -2.779 1.00 0.00 C ATOM 0 H THR A 43 0.844 4.176 -2.576 1.00 0.00 H new ATOM 0 HA THR A 43 2.712 5.035 -0.454 1.00 0.00 H new ATOM 0 HB THR A 43 3.998 5.856 -2.252 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.223 5.622 -4.464 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.389 3.812 -3.611 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.186 3.437 -1.883 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.848 3.145 -3.020 1.00 0.00 H new ATOM 597 N THR A 44 0.235 6.648 -1.139 1.00 0.00 N ATOM 598 CA THR A 44 -0.526 7.871 -0.973 1.00 0.00 C ATOM 599 C THR A 44 -1.555 7.675 0.132 1.00 0.00 C ATOM 600 O THR A 44 -1.952 6.544 0.409 1.00 0.00 O ATOM 601 CB THR A 44 -1.225 8.241 -2.282 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.913 7.120 -2.821 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.279 8.752 -3.346 1.00 0.00 C ATOM 0 H THR A 44 -0.340 5.807 -1.182 1.00 0.00 H new ATOM 0 HA THR A 44 0.149 8.682 -0.701 1.00 0.00 H new ATOM 0 HB THR A 44 -1.917 9.042 -2.020 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.879 7.286 -2.796 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.842 8.995 -4.247 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.228 9.646 -2.983 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.459 7.984 -3.576 1.00 0.00 H new ATOM 611 N ALA A 45 -1.984 8.766 0.760 1.00 0.00 N ATOM 612 CA ALA A 45 -2.970 8.686 1.837 1.00 0.00 C ATOM 613 C ALA A 45 -4.292 8.118 1.328 1.00 0.00 C ATOM 614 O ALA A 45 -5.027 7.463 2.068 1.00 0.00 O ATOM 615 CB ALA A 45 -3.174 10.048 2.479 1.00 0.00 C ATOM 0 H ALA A 45 -1.668 9.711 0.545 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.587 8.006 2.598 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.911 9.967 3.278 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.229 10.401 2.892 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.528 10.755 1.729 1.00 0.00 H new ATOM 621 N ASN A 46 -4.578 8.342 0.050 1.00 0.00 N ATOM 622 CA ASN A 46 -5.790 7.825 -0.565 1.00 0.00 C ATOM 623 C ASN A 46 -5.425 7.028 -1.805 1.00 0.00 C ATOM 624 O ASN A 46 -4.900 7.574 -2.777 1.00 0.00 O ATOM 625 CB ASN A 46 -6.759 8.951 -0.933 1.00 0.00 C ATOM 626 CG ASN A 46 -8.111 8.420 -1.342 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.276 7.868 -2.429 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.082 8.560 -0.458 1.00 0.00 N ATOM 0 H ASN A 46 -3.983 8.880 -0.580 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.292 7.180 0.157 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.875 9.622 -0.082 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.338 9.540 -1.748 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.015 8.203 -0.664 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.899 9.025 0.431 1.00 0.00 H new ATOM 635 N TYR A 47 -5.680 5.734 -1.764 1.00 0.00 N ATOM 636 CA TYR A 47 -5.358 4.871 -2.889 1.00 0.00 C ATOM 637 C TYR A 47 -6.511 4.798 -3.876 1.00 0.00 C ATOM 638 O TYR A 47 -6.294 4.595 -5.064 1.00 0.00 O ATOM 639 CB TYR A 47 -4.992 3.472 -2.404 1.00 0.00 C ATOM 640 CG TYR A 47 -4.516 2.571 -3.519 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.190 2.582 -3.922 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.394 1.731 -4.190 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.755 1.782 -4.954 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.962 0.934 -5.227 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.648 0.960 -5.603 1.00 0.00 C ATOM 646 OH TYR A 47 -3.230 0.172 -6.645 1.00 0.00 O ATOM 0 H TYR A 47 -6.107 5.257 -0.969 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.499 5.303 -3.402 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.212 3.548 -1.646 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.860 3.020 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.487 3.229 -3.418 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.432 1.702 -3.894 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.717 1.799 -5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.660 0.290 -5.742 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.282 -0.047 -6.530 1.00 0.00 H new ATOM 656 N ASP A 48 -7.732 4.957 -3.381 1.00 0.00 N ATOM 657 CA ASP A 48 -8.917 4.905 -4.231 1.00 0.00 C ATOM 658 C ASP A 48 -8.797 5.857 -5.418 1.00 0.00 C ATOM 659 O ASP A 48 -9.231 5.542 -6.527 1.00 0.00 O ATOM 660 CB ASP A 48 -10.170 5.258 -3.424 1.00 0.00 C ATOM 661 CG ASP A 48 -10.624 4.123 -2.536 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.110 3.001 -2.699 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.524 4.343 -1.696 1.00 0.00 O ATOM 0 H ASP A 48 -7.929 5.123 -2.394 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.000 3.887 -4.611 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.968 6.136 -2.811 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.976 5.525 -4.108 1.00 0.00 H new ATOM 668 N ASP A 49 -8.227 7.028 -5.176 1.00 0.00 N ATOM 669 CA ASP A 49 -8.072 8.037 -6.210 1.00 0.00 C ATOM 670 C ASP A 49 -6.723 7.954 -6.924 1.00 0.00 C ATOM 671 O ASP A 49 -6.663 7.733 -8.132 1.00 0.00 O ATOM 672 CB ASP A 49 -8.234 9.425 -5.594 1.00 0.00 C ATOM 673 CG ASP A 49 -9.664 9.722 -5.222 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.528 9.725 -6.125 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.925 9.959 -4.032 1.00 0.00 O ATOM 0 H ASP A 49 -7.862 7.303 -4.264 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.844 7.852 -6.957 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.606 9.502 -4.706 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.881 10.177 -6.300 1.00 0.00 H new ATOM 680 N ASP A 50 -5.651 8.188 -6.175 1.00 0.00 N ATOM 681 CA ASP A 50 -4.287 8.201 -6.724 1.00 0.00 C ATOM 682 C ASP A 50 -3.836 6.843 -7.269 1.00 0.00 C ATOM 683 O ASP A 50 -3.024 6.793 -8.194 1.00 0.00 O ATOM 684 CB ASP A 50 -3.303 8.683 -5.653 1.00 0.00 C ATOM 685 CG ASP A 50 -3.542 10.121 -5.244 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.644 10.428 -4.745 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.625 10.946 -5.417 1.00 0.00 O ATOM 0 H ASP A 50 -5.695 8.374 -5.173 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.298 8.888 -7.570 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.385 8.042 -4.775 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.285 8.581 -6.029 1.00 0.00 H new ATOM 692 N ARG A 51 -4.375 5.755 -6.714 1.00 0.00 N ATOM 693 CA ARG A 51 -4.054 4.392 -7.138 1.00 0.00 C ATOM 694 C ARG A 51 -2.565 4.138 -7.394 1.00 0.00 C ATOM 695 O ARG A 51 -2.187 3.546 -8.406 1.00 0.00 O ATOM 696 CB ARG A 51 -4.895 4.028 -8.344 1.00 0.00 C ATOM 697 CG ARG A 51 -6.360 4.235 -8.058 1.00 0.00 C ATOM 698 CD ARG A 51 -7.219 3.162 -8.675 1.00 0.00 C ATOM 699 NE ARG A 51 -7.705 3.518 -10.016 1.00 0.00 N ATOM 700 CZ ARG A 51 -6.957 3.517 -11.126 1.00 0.00 C ATOM 701 NH1 ARG A 51 -5.735 3.006 -11.116 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.452 3.975 -12.267 1.00 0.00 N ATOM 0 H ARG A 51 -5.052 5.796 -5.952 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.299 3.739 -6.301 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.597 4.637 -9.198 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.717 2.988 -8.617 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.519 4.250 -6.980 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.669 5.209 -8.439 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.647 2.236 -8.735 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.072 2.968 -8.025 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.685 3.786 -10.107 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.356 2.608 -10.257 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.173 3.010 -11.967 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.407 4.331 -12.302 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.878 3.972 -13.110 1.00 0.00 H new ATOM 716 N LYS A 52 -1.731 4.530 -6.442 1.00 0.00 N ATOM 717 CA LYS A 52 -0.299 4.287 -6.533 1.00 0.00 C ATOM 718 C LYS A 52 0.069 3.332 -5.412 1.00 0.00 C ATOM 719 O LYS A 52 -0.159 3.630 -4.237 1.00 0.00 O ATOM 720 CB LYS A 52 0.497 5.594 -6.446 1.00 0.00 C ATOM 721 CG LYS A 52 0.275 6.510 -7.646 1.00 0.00 C ATOM 722 CD LYS A 52 0.074 7.964 -7.236 1.00 0.00 C ATOM 723 CE LYS A 52 1.339 8.578 -6.657 1.00 0.00 C ATOM 724 NZ LYS A 52 2.420 8.703 -7.675 1.00 0.00 N ATOM 0 H LYS A 52 -2.022 5.019 -5.596 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.049 3.847 -7.499 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.217 6.123 -5.535 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.559 5.361 -6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.131 6.439 -8.317 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.597 6.169 -8.204 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.245 8.543 -8.102 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.727 8.025 -6.499 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.110 9.563 -6.250 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.692 7.965 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.190 9.289 -7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.787 7.759 -7.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.038 9.148 -8.534 1.00 0.00 H new ATOM 738 N TRP A 53 0.544 2.148 -5.768 1.00 0.00 N ATOM 739 CA TRP A 53 0.824 1.139 -4.766 1.00 0.00 C ATOM 740 C TRP A 53 2.214 0.526 -4.852 1.00 0.00 C ATOM 741 O TRP A 53 3.007 0.816 -5.751 1.00 0.00 O ATOM 742 CB TRP A 53 -0.218 0.035 -4.890 1.00 0.00 C ATOM 743 CG TRP A 53 -0.137 -0.746 -6.153 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.371 -0.338 -7.433 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.216 -2.102 -6.219 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.177 -1.393 -8.295 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.189 -2.494 -7.561 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.557 -3.009 -5.242 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.501 -3.793 -7.953 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.865 -4.299 -5.616 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.836 -4.685 -6.965 1.00 0.00 C ATOM 0 H TRP A 53 0.740 1.868 -6.729 1.00 0.00 H new ATOM 0 HA TRP A 53 0.782 1.642 -3.800 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.109 -0.648 -4.047 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.211 0.479 -4.814 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.664 0.660 -7.725 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.287 -1.362 -9.309 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.583 -2.716 -4.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.480 -4.087 -8.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.132 -5.023 -4.861 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.082 -5.703 -7.231 1.00 0.00 H new ATOM 762 N GLY A 54 2.459 -0.345 -3.884 1.00 0.00 N ATOM 763 CA GLY A 54 3.700 -1.075 -3.762 1.00 0.00 C ATOM 764 C GLY A 54 3.557 -2.106 -2.666 1.00 0.00 C ATOM 765 O GLY A 54 2.865 -1.864 -1.688 1.00 0.00 O ATOM 0 H GLY A 54 1.785 -0.564 -3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.946 -1.561 -4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.518 -0.392 -3.532 1.00 0.00 H new ATOM 769 N PHE A 55 4.196 -3.248 -2.822 1.00 0.00 N ATOM 770 CA PHE A 55 4.139 -4.319 -1.839 1.00 0.00 C ATOM 771 C PHE A 55 4.665 -3.871 -0.481 1.00 0.00 C ATOM 772 O PHE A 55 5.421 -2.902 -0.390 1.00 0.00 O ATOM 773 CB PHE A 55 4.988 -5.491 -2.327 1.00 0.00 C ATOM 774 CG PHE A 55 4.380 -6.295 -3.443 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.041 -6.162 -3.773 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.149 -7.209 -4.145 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.487 -6.923 -4.784 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.595 -7.970 -5.154 1.00 0.00 C ATOM 779 CZ PHE A 55 3.261 -7.824 -5.473 1.00 0.00 C ATOM 0 H PHE A 55 4.772 -3.463 -3.636 1.00 0.00 H new ATOM 0 HA PHE A 55 3.095 -4.611 -1.724 1.00 0.00 H new ATOM 0 HB2 PHE A 55 5.953 -5.108 -2.659 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.182 -6.155 -1.485 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.425 -5.457 -3.235 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.194 -7.327 -3.900 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.442 -6.809 -5.033 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.205 -8.679 -5.693 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.826 -8.417 -6.264 1.00 0.00 H new ATOM 789 N CYS A 56 4.294 -4.620 0.563 1.00 0.00 N ATOM 790 CA CYS A 56 4.772 -4.344 1.913 1.00 0.00 C ATOM 791 C CYS A 56 6.294 -4.444 1.840 1.00 0.00 C ATOM 792 O CYS A 56 6.807 -5.356 1.193 1.00 0.00 O ATOM 793 CB CYS A 56 4.185 -5.363 2.911 1.00 0.00 C ATOM 794 SG CYS A 56 3.938 -4.724 4.605 1.00 0.00 S ATOM 0 H CYS A 56 3.665 -5.420 0.494 1.00 0.00 H new ATOM 0 HA CYS A 56 4.462 -3.360 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.227 -5.715 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.847 -6.228 2.957 1.00 0.00 H new