USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 33 ASN : amide:sc= -0.0443 K(o=-0.11,f=-4!) USER MOD Set 1.2: A 36 ASN : amide:sc= -0.0658 X(o=-0.11,f=-0.42) USER MOD Single : A 9 SER OG : rot 76:sc= 0.402 USER MOD Single : A 11 TYR OH : rot -151:sc= -1.1 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -150:sc= -0.322 USER MOD Single : A 20 TYR OH : rot 130:sc= -0.532 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0686 K(o=-0.069,f=-0.85) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 150:sc= 0.28 USER MOD Single : A 31 TYR OH : rot 180:sc=-0.00316 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -12.6! C(o=-13!,f=-20!) USER MOD Single : A 44 SER OG : rot 180:sc= -0.876 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0892 F(o=-0.7,f=-0.089) USER MOD Single : A 47 THR OG1 : rot -29:sc= 0.22 USER MOD Single : A 49 THR OG1 : rot -8:sc= -0.615 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -9.36! C(o=-9.4!,f=-11!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.800 4.971 -1.399 1.00 0.00 N ATOM 70 CA VAL A 6 4.493 3.854 -2.101 1.00 0.00 C ATOM 71 C VAL A 6 4.231 3.955 -3.605 1.00 0.00 C ATOM 72 O VAL A 6 3.238 4.508 -4.035 1.00 0.00 O ATOM 73 CB VAL A 6 3.963 2.516 -1.580 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.637 1.371 -2.337 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.274 2.390 -0.088 1.00 0.00 C ATOM 0 HA VAL A 6 5.565 3.918 -1.914 1.00 0.00 H new ATOM 0 HB VAL A 6 2.885 2.469 -1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.260 0.418 -1.966 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.417 1.459 -3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.715 1.419 -2.184 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.897 1.437 0.283 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.352 2.437 0.064 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.795 3.206 0.454 1.00 0.00 H new ATOM 85 N ASP A 7 5.112 3.423 -4.407 1.00 0.00 N ATOM 86 CA ASP A 7 4.909 3.486 -5.882 1.00 0.00 C ATOM 87 C ASP A 7 4.046 2.303 -6.324 1.00 0.00 C ATOM 88 O ASP A 7 4.036 1.262 -5.696 1.00 0.00 O ATOM 89 CB ASP A 7 6.265 3.419 -6.589 1.00 0.00 C ATOM 90 CG ASP A 7 6.085 3.737 -8.074 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.449 2.948 -8.756 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.584 4.763 -8.507 1.00 0.00 O ATOM 0 H ASP A 7 5.963 2.948 -4.105 1.00 0.00 H new ATOM 0 HA ASP A 7 4.411 4.420 -6.142 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.958 4.128 -6.136 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.700 2.427 -6.469 1.00 0.00 H new ATOM 97 N CYS A 8 3.318 2.450 -7.398 1.00 0.00 N ATOM 98 CA CYS A 8 2.458 1.329 -7.870 1.00 0.00 C ATOM 99 C CYS A 8 2.829 0.966 -9.311 1.00 0.00 C ATOM 100 O CYS A 8 1.978 0.869 -10.173 1.00 0.00 O ATOM 101 CB CYS A 8 0.991 1.752 -7.818 1.00 0.00 C ATOM 102 SG CYS A 8 0.330 1.398 -6.177 1.00 0.00 S ATOM 0 H CYS A 8 3.282 3.296 -7.967 1.00 0.00 H new ATOM 0 HA CYS A 8 2.612 0.463 -7.226 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.899 2.815 -8.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.419 1.218 -8.577 1.00 0.00 H new ATOM 107 N SER A 9 4.092 0.772 -9.584 1.00 0.00 N ATOM 108 CA SER A 9 4.507 0.425 -10.974 1.00 0.00 C ATOM 109 C SER A 9 4.504 -1.091 -11.157 1.00 0.00 C ATOM 110 O SER A 9 4.159 -1.601 -12.204 1.00 0.00 O ATOM 111 CB SER A 9 5.911 0.970 -11.237 1.00 0.00 C ATOM 112 OG SER A 9 5.823 2.342 -11.597 1.00 0.00 O ATOM 0 H SER A 9 4.852 0.839 -8.907 1.00 0.00 H new ATOM 0 HA SER A 9 3.804 0.870 -11.679 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.531 0.855 -10.348 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.390 0.403 -12.035 1.00 0.00 H new ATOM 0 HG SER A 9 5.649 2.880 -10.796 1.00 0.00 H new ATOM 118 N GLU A 10 4.884 -1.813 -10.148 1.00 0.00 N ATOM 119 CA GLU A 10 4.904 -3.300 -10.261 1.00 0.00 C ATOM 120 C GLU A 10 3.644 -3.877 -9.611 1.00 0.00 C ATOM 121 O GLU A 10 3.697 -4.853 -8.890 1.00 0.00 O ATOM 122 CB GLU A 10 6.147 -3.849 -9.553 1.00 0.00 C ATOM 123 CG GLU A 10 7.401 -3.421 -10.319 1.00 0.00 C ATOM 124 CD GLU A 10 8.162 -2.368 -9.509 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.646 -1.272 -9.367 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.247 -2.677 -9.047 1.00 0.00 O ATOM 0 H GLU A 10 5.183 -1.442 -9.246 1.00 0.00 H new ATOM 0 HA GLU A 10 4.932 -3.586 -11.312 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.189 -3.478 -8.529 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.096 -4.936 -9.496 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.040 -4.285 -10.503 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.124 -3.016 -11.292 1.00 0.00 H new ATOM 133 N TYR A 11 2.513 -3.274 -9.856 1.00 0.00 N ATOM 134 CA TYR A 11 1.252 -3.768 -9.256 1.00 0.00 C ATOM 135 C TYR A 11 0.177 -3.855 -10.344 1.00 0.00 C ATOM 136 O TYR A 11 0.334 -3.302 -11.415 1.00 0.00 O ATOM 137 CB TYR A 11 0.830 -2.788 -8.158 1.00 0.00 C ATOM 138 CG TYR A 11 1.683 -3.043 -6.938 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.441 -4.155 -6.124 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.725 -2.167 -6.633 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.247 -4.386 -4.999 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.530 -2.395 -5.510 1.00 0.00 C ATOM 143 CZ TYR A 11 3.290 -3.504 -4.693 1.00 0.00 C ATOM 144 OH TYR A 11 4.082 -3.731 -3.586 1.00 0.00 O ATOM 0 H TYR A 11 2.413 -2.453 -10.453 1.00 0.00 H new ATOM 0 HA TYR A 11 1.388 -4.760 -8.825 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.954 -1.760 -8.499 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.225 -2.919 -7.917 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.635 -4.834 -6.361 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.911 -1.311 -7.264 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.063 -5.244 -4.369 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.335 -1.715 -5.275 1.00 0.00 H new ATOM 0 HH TYR A 11 4.418 -2.877 -3.244 1.00 0.00 H new ATOM 154 N PRO A 12 -0.880 -4.553 -10.034 1.00 0.00 N ATOM 155 CA PRO A 12 -1.058 -5.218 -8.736 1.00 0.00 C ATOM 156 C PRO A 12 -0.489 -6.641 -8.757 1.00 0.00 C ATOM 157 O PRO A 12 -0.066 -7.142 -9.780 1.00 0.00 O ATOM 158 CB PRO A 12 -2.580 -5.244 -8.573 1.00 0.00 C ATOM 159 CG PRO A 12 -3.181 -5.117 -10.003 1.00 0.00 C ATOM 160 CD PRO A 12 -2.017 -4.740 -10.943 1.00 0.00 C ATOM 0 HA PRO A 12 -0.541 -4.710 -7.922 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.903 -6.170 -8.097 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.916 -4.425 -7.937 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.641 -6.055 -10.314 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.961 -4.356 -10.029 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.821 -5.526 -11.672 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.234 -3.831 -11.504 1.00 0.00 H new ATOM 168 N LYS A 13 -0.478 -7.293 -7.622 1.00 0.00 N ATOM 169 CA LYS A 13 0.056 -8.682 -7.553 1.00 0.00 C ATOM 170 C LYS A 13 -0.885 -9.541 -6.697 1.00 0.00 C ATOM 171 O LYS A 13 -1.337 -9.104 -5.658 1.00 0.00 O ATOM 172 CB LYS A 13 1.445 -8.659 -6.915 1.00 0.00 C ATOM 173 CG LYS A 13 2.257 -7.498 -7.493 1.00 0.00 C ATOM 174 CD LYS A 13 3.686 -7.557 -6.950 1.00 0.00 C ATOM 175 CE LYS A 13 4.586 -8.287 -7.950 1.00 0.00 C ATOM 176 NZ LYS A 13 5.644 -9.035 -7.214 1.00 0.00 N ATOM 0 H LYS A 13 -0.819 -6.918 -6.737 1.00 0.00 H new ATOM 0 HA LYS A 13 0.124 -9.101 -8.557 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.358 -8.552 -5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.958 -9.603 -7.102 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.267 -7.553 -8.582 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.794 -6.548 -7.227 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.062 -6.549 -6.776 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.700 -8.072 -5.990 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.994 -8.974 -8.554 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.041 -7.572 -8.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.255 -9.531 -7.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.216 -8.369 -6.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.200 -9.728 -6.578 1.00 0.00 H new ATOM 190 N PRO A 14 -1.161 -10.738 -7.159 1.00 0.00 N ATOM 191 CA PRO A 14 -2.057 -11.675 -6.453 1.00 0.00 C ATOM 192 C PRO A 14 -1.313 -12.394 -5.327 1.00 0.00 C ATOM 193 O PRO A 14 -1.765 -13.392 -4.804 1.00 0.00 O ATOM 194 CB PRO A 14 -2.472 -12.660 -7.545 1.00 0.00 C ATOM 195 CG PRO A 14 -1.377 -12.590 -8.636 1.00 0.00 C ATOM 196 CD PRO A 14 -0.626 -11.263 -8.435 1.00 0.00 C ATOM 0 HA PRO A 14 -2.906 -11.179 -5.982 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.557 -13.670 -7.145 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.447 -12.397 -7.956 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.695 -13.436 -8.552 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.820 -12.635 -9.631 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.452 -11.418 -8.382 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.808 -10.573 -9.258 1.00 0.00 H new ATOM 204 N ALA A 15 -0.176 -11.887 -4.953 1.00 0.00 N ATOM 205 CA ALA A 15 0.611 -12.523 -3.861 1.00 0.00 C ATOM 206 C ALA A 15 1.647 -11.524 -3.345 1.00 0.00 C ATOM 207 O ALA A 15 2.097 -10.657 -4.067 1.00 0.00 O ATOM 208 CB ALA A 15 1.323 -13.768 -4.396 1.00 0.00 C ATOM 0 H ALA A 15 0.247 -11.052 -5.359 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.057 -12.814 -3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.898 -14.231 -3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.584 -14.477 -4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.994 -13.483 -5.206 1.00 0.00 H new ATOM 214 N CYS A 16 2.024 -11.629 -2.100 1.00 0.00 N ATOM 215 CA CYS A 16 3.024 -10.673 -1.549 1.00 0.00 C ATOM 216 C CYS A 16 3.993 -11.401 -0.621 1.00 0.00 C ATOM 217 O CYS A 16 3.701 -12.463 -0.106 1.00 0.00 O ATOM 218 CB CYS A 16 2.307 -9.592 -0.745 1.00 0.00 C ATOM 219 SG CYS A 16 3.504 -8.325 -0.262 1.00 0.00 S ATOM 0 H CYS A 16 1.684 -12.332 -1.444 1.00 0.00 H new ATOM 0 HA CYS A 16 3.573 -10.228 -2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.508 -9.148 -1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.842 -10.027 0.140 1.00 0.00 H new ATOM 224 N THR A 17 5.135 -10.821 -0.379 1.00 0.00 N ATOM 225 CA THR A 17 6.111 -11.460 0.542 1.00 0.00 C ATOM 226 C THR A 17 5.445 -11.581 1.912 1.00 0.00 C ATOM 227 O THR A 17 4.242 -11.459 2.029 1.00 0.00 O ATOM 228 CB THR A 17 7.367 -10.590 0.640 1.00 0.00 C ATOM 229 OG1 THR A 17 6.996 -9.218 0.589 1.00 0.00 O ATOM 230 CG2 THR A 17 8.302 -10.913 -0.525 1.00 0.00 C ATOM 0 H THR A 17 5.433 -9.932 -0.780 1.00 0.00 H new ATOM 0 HA THR A 17 6.403 -12.445 0.177 1.00 0.00 H new ATOM 0 HB THR A 17 7.879 -10.792 1.581 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.721 -8.698 0.183 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.197 -10.294 -0.456 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.585 -11.965 -0.484 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.793 -10.711 -1.467 1.00 0.00 H new ATOM 238 N LEU A 18 6.192 -11.819 2.952 1.00 0.00 N ATOM 239 CA LEU A 18 5.548 -11.940 4.283 1.00 0.00 C ATOM 240 C LEU A 18 6.063 -10.849 5.227 1.00 0.00 C ATOM 241 O LEU A 18 5.549 -10.675 6.313 1.00 0.00 O ATOM 242 CB LEU A 18 5.827 -13.326 4.877 1.00 0.00 C ATOM 243 CG LEU A 18 7.280 -13.748 4.624 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.476 -14.129 3.155 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.235 -12.611 5.010 1.00 0.00 C ATOM 0 H LEU A 18 7.205 -11.933 2.938 1.00 0.00 H new ATOM 0 HA LEU A 18 4.472 -11.816 4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.629 -13.313 5.949 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.150 -14.058 4.437 1.00 0.00 H new ATOM 0 HG LEU A 18 7.503 -14.619 5.241 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.512 -14.426 2.991 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.816 -14.959 2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.240 -13.273 2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.264 -12.922 4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.010 -11.728 4.412 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.111 -12.374 6.067 1.00 0.00 H new ATOM 257 N GLU A 19 7.054 -10.098 4.829 1.00 0.00 N ATOM 258 CA GLU A 19 7.546 -9.021 5.723 1.00 0.00 C ATOM 259 C GLU A 19 6.365 -8.117 6.047 1.00 0.00 C ATOM 260 O GLU A 19 5.742 -7.544 5.175 1.00 0.00 O ATOM 261 CB GLU A 19 8.644 -8.213 5.037 1.00 0.00 C ATOM 262 CG GLU A 19 8.118 -7.632 3.732 1.00 0.00 C ATOM 263 CD GLU A 19 8.907 -8.213 2.558 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.153 -9.408 2.570 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.252 -7.455 1.667 1.00 0.00 O ATOM 0 H GLU A 19 7.537 -10.184 3.935 1.00 0.00 H new ATOM 0 HA GLU A 19 7.966 -9.451 6.632 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.981 -7.411 5.693 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.507 -8.849 4.841 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.058 -7.862 3.621 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.209 -6.546 3.743 1.00 0.00 H new ATOM 272 N TYR A 20 6.033 -8.014 7.290 1.00 0.00 N ATOM 273 CA TYR A 20 4.864 -7.179 7.674 1.00 0.00 C ATOM 274 C TYR A 20 5.232 -5.702 7.700 1.00 0.00 C ATOM 275 O TYR A 20 6.196 -5.280 8.307 1.00 0.00 O ATOM 276 CB TYR A 20 4.344 -7.602 9.042 1.00 0.00 C ATOM 277 CG TYR A 20 2.983 -6.992 9.269 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.018 -7.031 8.254 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.685 -6.388 10.496 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.757 -6.467 8.466 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.422 -5.822 10.707 1.00 0.00 C ATOM 282 CZ TYR A 20 0.458 -5.861 9.692 1.00 0.00 C ATOM 283 OH TYR A 20 -0.787 -5.304 9.900 1.00 0.00 O ATOM 0 H TYR A 20 6.517 -8.470 8.064 1.00 0.00 H new ATOM 0 HA TYR A 20 4.084 -7.328 6.928 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.282 -8.689 9.100 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.034 -7.280 9.822 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.249 -7.497 7.307 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.428 -6.359 11.279 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.013 -6.499 7.684 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.191 -5.355 11.653 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.156 -5.634 10.746 1.00 0.00 H new ATOM 293 N ARG A 21 4.440 -4.927 7.031 1.00 0.00 N ATOM 294 CA ARG A 21 4.657 -3.457 6.960 1.00 0.00 C ATOM 295 C ARG A 21 3.338 -2.827 6.513 1.00 0.00 C ATOM 296 O ARG A 21 3.165 -2.533 5.350 1.00 0.00 O ATOM 297 CB ARG A 21 5.754 -3.152 5.936 1.00 0.00 C ATOM 298 CG ARG A 21 5.540 -4.014 4.687 1.00 0.00 C ATOM 299 CD ARG A 21 6.874 -4.599 4.229 1.00 0.00 C ATOM 300 NE ARG A 21 7.479 -3.714 3.196 1.00 0.00 N ATOM 301 CZ ARG A 21 8.456 -2.909 3.518 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.206 -1.814 4.180 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.681 -3.200 3.174 1.00 0.00 N ATOM 0 H ARG A 21 3.625 -5.257 6.513 1.00 0.00 H new ATOM 0 HA ARG A 21 4.966 -3.058 7.926 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.734 -2.095 5.670 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.735 -3.354 6.367 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.836 -4.817 4.904 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.103 -3.413 3.890 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.550 -4.698 5.078 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.724 -5.599 3.823 1.00 0.00 H new ATOM 0 HE ARG A 21 7.131 -3.736 2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.248 -1.586 4.446 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.968 -1.185 4.432 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.875 -4.056 2.654 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.444 -2.572 3.425 1.00 0.00 H new ATOM 317 N PRO A 22 2.435 -2.676 7.447 1.00 0.00 N ATOM 318 CA PRO A 22 1.080 -2.144 7.179 1.00 0.00 C ATOM 319 C PRO A 22 1.092 -0.695 6.714 1.00 0.00 C ATOM 320 O PRO A 22 1.610 0.173 7.374 1.00 0.00 O ATOM 321 CB PRO A 22 0.357 -2.292 8.524 1.00 0.00 C ATOM 322 CG PRO A 22 1.459 -2.417 9.598 1.00 0.00 C ATOM 323 CD PRO A 22 2.694 -2.977 8.871 1.00 0.00 C ATOM 0 HA PRO A 22 0.591 -2.681 6.366 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.280 -1.430 8.720 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.287 -3.171 8.524 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.677 -1.449 10.049 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.146 -3.081 10.404 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.612 -2.503 9.219 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.805 -4.048 9.039 1.00 0.00 H new ATOM 331 N LEU A 23 0.498 -0.423 5.579 1.00 0.00 N ATOM 332 CA LEU A 23 0.455 0.978 5.093 1.00 0.00 C ATOM 333 C LEU A 23 -0.994 1.457 5.143 1.00 0.00 C ATOM 334 O LEU A 23 -1.910 0.713 4.852 1.00 0.00 O ATOM 335 CB LEU A 23 0.996 1.023 3.673 1.00 0.00 C ATOM 336 CG LEU A 23 2.357 0.335 3.667 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.260 -0.984 2.907 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.381 1.242 2.998 1.00 0.00 C ATOM 0 H LEU A 23 0.045 -1.110 4.976 1.00 0.00 H new ATOM 0 HA LEU A 23 1.067 1.630 5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.312 0.521 2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.088 2.054 3.333 1.00 0.00 H new ATOM 0 HG LEU A 23 2.668 0.135 4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.233 -1.474 2.904 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.529 -1.631 3.393 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.948 -0.791 1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.354 0.751 2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.072 1.445 1.973 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.451 2.180 3.549 1.00 0.00 H new ATOM 350 N CYS A 24 -1.218 2.677 5.542 1.00 0.00 N ATOM 351 CA CYS A 24 -2.623 3.164 5.639 1.00 0.00 C ATOM 352 C CYS A 24 -2.974 4.060 4.454 1.00 0.00 C ATOM 353 O CYS A 24 -2.273 4.997 4.129 1.00 0.00 O ATOM 354 CB CYS A 24 -2.819 3.915 6.961 1.00 0.00 C ATOM 355 SG CYS A 24 -3.806 2.872 8.056 1.00 0.00 S ATOM 0 H CYS A 24 -0.499 3.352 5.803 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.293 2.305 5.615 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.855 4.141 7.417 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.321 4.867 6.787 1.00 0.00 H new ATOM 360 N GLY A 25 -4.073 3.766 3.816 1.00 0.00 N ATOM 361 CA GLY A 25 -4.520 4.573 2.650 1.00 0.00 C ATOM 362 C GLY A 25 -4.978 5.951 3.138 1.00 0.00 C ATOM 363 O GLY A 25 -4.796 6.297 4.288 1.00 0.00 O ATOM 0 H GLY A 25 -4.688 2.989 4.058 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.706 4.680 1.933 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.336 4.067 2.133 1.00 0.00 H new ATOM 367 N SER A 26 -5.589 6.735 2.289 1.00 0.00 N ATOM 368 CA SER A 26 -6.070 8.073 2.739 1.00 0.00 C ATOM 369 C SER A 26 -7.417 7.891 3.443 1.00 0.00 C ATOM 370 O SER A 26 -7.833 8.710 4.238 1.00 0.00 O ATOM 371 CB SER A 26 -6.236 9.006 1.533 1.00 0.00 C ATOM 372 OG SER A 26 -6.856 10.221 1.947 1.00 0.00 O ATOM 0 H SER A 26 -5.774 6.509 1.312 1.00 0.00 H new ATOM 0 HA SER A 26 -5.346 8.517 3.422 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.264 9.216 1.087 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.840 8.521 0.766 1.00 0.00 H new ATOM 0 HG SER A 26 -6.959 10.815 1.175 1.00 0.00 H new ATOM 378 N ASP A 27 -8.098 6.811 3.159 1.00 0.00 N ATOM 379 CA ASP A 27 -9.413 6.561 3.813 1.00 0.00 C ATOM 380 C ASP A 27 -9.185 6.090 5.253 1.00 0.00 C ATOM 381 O ASP A 27 -10.117 5.889 6.006 1.00 0.00 O ATOM 382 CB ASP A 27 -10.173 5.487 3.031 1.00 0.00 C ATOM 383 CG ASP A 27 -9.262 4.284 2.791 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.781 3.727 3.764 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.062 3.937 1.639 1.00 0.00 O ATOM 0 H ASP A 27 -7.798 6.092 2.501 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.998 7.481 3.824 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.060 5.179 3.585 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.516 5.891 2.079 1.00 0.00 H new ATOM 390 N ASN A 28 -7.946 5.920 5.641 1.00 0.00 N ATOM 391 CA ASN A 28 -7.642 5.475 7.033 1.00 0.00 C ATOM 392 C ASN A 28 -7.827 3.961 7.159 1.00 0.00 C ATOM 393 O ASN A 28 -8.164 3.455 8.211 1.00 0.00 O ATOM 394 CB ASN A 28 -8.575 6.187 8.019 1.00 0.00 C ATOM 395 CG ASN A 28 -7.870 6.351 9.368 1.00 0.00 C ATOM 396 OD1 ASN A 28 -6.747 6.808 9.428 1.00 0.00 O ATOM 397 ND2 ASN A 28 -8.488 5.995 10.462 1.00 0.00 N ATOM 0 H ASN A 28 -7.129 6.071 5.050 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.607 5.726 7.263 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.860 7.163 7.625 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.493 5.613 8.145 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.027 6.101 11.366 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.432 5.611 10.413 1.00 0.00 H new ATOM 404 N LYS A 29 -7.599 3.231 6.103 1.00 0.00 N ATOM 405 CA LYS A 29 -7.748 1.759 6.172 1.00 0.00 C ATOM 406 C LYS A 29 -6.357 1.124 6.198 1.00 0.00 C ATOM 407 O LYS A 29 -5.468 1.526 5.474 1.00 0.00 O ATOM 408 CB LYS A 29 -8.520 1.277 4.944 1.00 0.00 C ATOM 409 CG LYS A 29 -8.361 -0.232 4.813 1.00 0.00 C ATOM 410 CD LYS A 29 -9.374 -0.774 3.801 1.00 0.00 C ATOM 411 CE LYS A 29 -10.772 -0.257 4.149 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.782 -1.309 3.844 1.00 0.00 N ATOM 0 H LYS A 29 -7.315 3.596 5.194 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.294 1.475 7.072 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.574 1.537 5.037 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.148 1.773 4.048 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.348 -0.474 4.492 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.511 -0.708 5.782 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.100 -0.462 2.793 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.365 -1.864 3.810 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.819 0.012 5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.989 0.647 3.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.732 -0.957 4.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.742 -1.545 2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.578 -2.160 4.406 1.00 0.00 H new ATOM 426 N THR A 30 -6.156 0.141 7.030 1.00 0.00 N ATOM 427 CA THR A 30 -4.815 -0.505 7.100 1.00 0.00 C ATOM 428 C THR A 30 -4.706 -1.599 6.039 1.00 0.00 C ATOM 429 O THR A 30 -5.661 -2.286 5.737 1.00 0.00 O ATOM 430 CB THR A 30 -4.614 -1.135 8.482 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.561 -0.113 9.463 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.304 -1.934 8.499 1.00 0.00 C ATOM 0 H THR A 30 -6.859 -0.242 7.662 1.00 0.00 H new ATOM 0 HA THR A 30 -4.052 0.254 6.924 1.00 0.00 H new ATOM 0 HB THR A 30 -5.446 -1.805 8.700 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.907 -0.457 10.313 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.163 -2.381 9.483 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.348 -2.721 7.746 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.469 -1.268 8.280 1.00 0.00 H new ATOM 440 N TYR A 31 -3.535 -1.788 5.504 1.00 0.00 N ATOM 441 CA TYR A 31 -3.335 -2.859 4.499 1.00 0.00 C ATOM 442 C TYR A 31 -2.187 -3.727 4.996 1.00 0.00 C ATOM 443 O TYR A 31 -1.169 -3.216 5.430 1.00 0.00 O ATOM 444 CB TYR A 31 -3.011 -2.269 3.119 1.00 0.00 C ATOM 445 CG TYR A 31 -4.297 -2.054 2.359 1.00 0.00 C ATOM 446 CD1 TYR A 31 -5.053 -3.152 1.928 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.739 -0.754 2.089 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.247 -2.948 1.226 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.931 -0.549 1.387 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.686 -1.646 0.955 1.00 0.00 C ATOM 451 OH TYR A 31 -7.862 -1.444 0.262 1.00 0.00 O ATOM 0 H TYR A 31 -2.703 -1.241 5.723 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.245 -3.448 4.383 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.477 -1.325 3.230 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.356 -2.943 2.567 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.715 -4.156 2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.158 0.093 2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.829 -3.795 0.894 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.269 0.455 1.178 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.021 -0.482 0.160 1.00 0.00 H new ATOM 461 N GLY A 32 -2.363 -5.029 4.982 1.00 0.00 N ATOM 462 CA GLY A 32 -1.304 -5.944 5.503 1.00 0.00 C ATOM 463 C GLY A 32 0.077 -5.369 5.218 1.00 0.00 C ATOM 464 O GLY A 32 0.901 -5.245 6.102 1.00 0.00 O ATOM 0 H GLY A 32 -3.199 -5.495 4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.432 -6.086 6.576 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.400 -6.925 5.038 1.00 0.00 H new ATOM 468 N ASN A 33 0.339 -4.994 3.998 1.00 0.00 N ATOM 469 CA ASN A 33 1.668 -4.408 3.698 1.00 0.00 C ATOM 470 C ASN A 33 1.668 -3.714 2.338 1.00 0.00 C ATOM 471 O ASN A 33 0.637 -3.457 1.751 1.00 0.00 O ATOM 472 CB ASN A 33 2.757 -5.485 3.755 1.00 0.00 C ATOM 473 CG ASN A 33 2.442 -6.623 2.788 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.505 -6.547 2.018 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.204 -7.683 2.799 1.00 0.00 N ATOM 0 H ASN A 33 -0.301 -5.067 3.207 1.00 0.00 H new ATOM 0 HA ASN A 33 1.885 -3.657 4.458 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.723 -5.046 3.505 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.837 -5.875 4.770 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.015 -8.454 2.159 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.989 -7.740 3.448 1.00 0.00 H new ATOM 482 N LYS A 34 2.830 -3.371 1.867 1.00 0.00 N ATOM 483 CA LYS A 34 2.948 -2.641 0.577 1.00 0.00 C ATOM 484 C LYS A 34 2.071 -3.258 -0.507 1.00 0.00 C ATOM 485 O LYS A 34 1.403 -2.557 -1.229 1.00 0.00 O ATOM 486 CB LYS A 34 4.407 -2.668 0.119 1.00 0.00 C ATOM 487 CG LYS A 34 4.829 -4.115 -0.160 1.00 0.00 C ATOM 488 CD LYS A 34 6.290 -4.147 -0.614 1.00 0.00 C ATOM 489 CE LYS A 34 6.366 -4.728 -2.028 1.00 0.00 C ATOM 490 NZ LYS A 34 7.727 -5.284 -2.266 1.00 0.00 N ATOM 0 H LYS A 34 3.718 -3.568 2.328 1.00 0.00 H new ATOM 0 HA LYS A 34 2.612 -1.616 0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.528 -2.063 -0.780 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.048 -2.232 0.886 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.704 -4.720 0.738 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.190 -4.549 -0.929 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.710 -3.141 -0.598 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.883 -4.751 0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.616 -5.509 -2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.145 -3.954 -2.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.778 -5.679 -3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.434 -4.528 -2.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.921 -6.035 -1.573 1.00 0.00 H new ATOM 504 N CYS A 35 2.077 -4.546 -0.660 1.00 0.00 N ATOM 505 CA CYS A 35 1.250 -5.149 -1.727 1.00 0.00 C ATOM 506 C CYS A 35 -0.226 -4.905 -1.433 1.00 0.00 C ATOM 507 O CYS A 35 -0.914 -4.247 -2.186 1.00 0.00 O ATOM 508 CB CYS A 35 1.530 -6.641 -1.782 1.00 0.00 C ATOM 509 SG CYS A 35 3.314 -6.918 -1.694 1.00 0.00 S ATOM 0 H CYS A 35 2.616 -5.203 -0.096 1.00 0.00 H new ATOM 0 HA CYS A 35 1.495 -4.696 -2.688 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.031 -7.147 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.130 -7.064 -2.703 1.00 0.00 H new ATOM 514 N ASN A 36 -0.721 -5.428 -0.346 1.00 0.00 N ATOM 515 CA ASN A 36 -2.155 -5.226 -0.011 1.00 0.00 C ATOM 516 C ASN A 36 -2.505 -3.735 -0.092 1.00 0.00 C ATOM 517 O ASN A 36 -3.657 -3.369 -0.210 1.00 0.00 O ATOM 518 CB ASN A 36 -2.432 -5.746 1.401 1.00 0.00 C ATOM 519 CG ASN A 36 -2.358 -7.272 1.390 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.369 -7.943 1.315 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.194 -7.852 1.463 1.00 0.00 N ATOM 0 H ASN A 36 -0.193 -5.987 0.324 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.770 -5.775 -0.724 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.704 -5.338 2.102 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.416 -5.419 1.737 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.130 -8.870 1.457 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.346 -7.288 1.526 1.00 0.00 H new ATOM 528 N PHE A 37 -1.527 -2.868 -0.022 1.00 0.00 N ATOM 529 CA PHE A 37 -1.827 -1.406 -0.085 1.00 0.00 C ATOM 530 C PHE A 37 -1.979 -0.943 -1.533 1.00 0.00 C ATOM 531 O PHE A 37 -2.984 -0.380 -1.935 1.00 0.00 O ATOM 532 CB PHE A 37 -0.686 -0.615 0.574 1.00 0.00 C ATOM 533 CG PHE A 37 -0.960 0.846 0.430 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.209 1.355 0.753 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.039 1.679 -0.049 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.471 2.720 0.596 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.206 3.047 -0.209 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.466 3.570 0.114 1.00 0.00 C ATOM 0 H PHE A 37 -0.540 -3.107 0.075 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.763 -1.227 0.444 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.604 -0.880 1.628 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.266 -0.867 0.107 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.980 0.697 1.126 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.007 1.272 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.444 3.117 0.845 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.572 3.698 -0.580 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.662 4.625 -0.008 1.00 0.00 H new ATOM 548 N CYS A 38 -0.967 -1.149 -2.300 1.00 0.00 N ATOM 549 CA CYS A 38 -0.991 -0.702 -3.719 1.00 0.00 C ATOM 550 C CYS A 38 -2.165 -1.332 -4.470 1.00 0.00 C ATOM 551 O CYS A 38 -2.873 -0.648 -5.164 1.00 0.00 O ATOM 552 CB CYS A 38 0.321 -1.054 -4.427 1.00 0.00 C ATOM 553 SG CYS A 38 0.173 -0.612 -6.170 1.00 0.00 S ATOM 0 H CYS A 38 -0.107 -1.614 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.112 0.381 -3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.153 -0.518 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.533 -2.118 -4.324 1.00 0.00 H new ATOM 558 N ASN A 39 -2.391 -2.618 -4.358 1.00 0.00 N ATOM 559 CA ASN A 39 -3.548 -3.208 -5.110 1.00 0.00 C ATOM 560 C ASN A 39 -4.760 -2.306 -4.894 1.00 0.00 C ATOM 561 O ASN A 39 -5.622 -2.187 -5.740 1.00 0.00 O ATOM 562 CB ASN A 39 -3.890 -4.630 -4.636 1.00 0.00 C ATOM 563 CG ASN A 39 -2.958 -5.070 -3.517 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.160 -4.709 -2.378 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.943 -5.843 -3.794 1.00 0.00 N ATOM 0 H ASN A 39 -1.844 -3.271 -3.797 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.276 -3.274 -6.163 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.923 -4.663 -4.288 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.813 -5.325 -5.473 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.315 -6.146 -3.050 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.778 -6.144 -4.755 1.00 0.00 H new ATOM 572 N ALA A 40 -4.811 -1.636 -3.776 1.00 0.00 N ATOM 573 CA ALA A 40 -5.941 -0.707 -3.532 1.00 0.00 C ATOM 574 C ALA A 40 -5.757 0.473 -4.477 1.00 0.00 C ATOM 575 O ALA A 40 -6.663 0.879 -5.173 1.00 0.00 O ATOM 576 CB ALA A 40 -5.909 -0.222 -2.081 1.00 0.00 C ATOM 0 H ALA A 40 -4.121 -1.693 -3.027 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.898 -1.200 -3.705 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.741 0.460 -1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.994 -1.077 -1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.969 0.296 -1.891 1.00 0.00 H new ATOM 582 N VAL A 41 -4.569 1.011 -4.511 1.00 0.00 N ATOM 583 CA VAL A 41 -4.280 2.156 -5.421 1.00 0.00 C ATOM 584 C VAL A 41 -4.621 1.775 -6.872 1.00 0.00 C ATOM 585 O VAL A 41 -5.373 2.448 -7.541 1.00 0.00 O ATOM 586 CB VAL A 41 -2.789 2.487 -5.340 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.457 3.617 -6.318 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.437 2.913 -3.912 1.00 0.00 C ATOM 0 H VAL A 41 -3.780 0.704 -3.943 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.881 3.014 -5.120 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.207 1.605 -5.606 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.394 3.850 -6.257 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.703 3.304 -7.333 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.038 4.503 -6.061 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.374 3.149 -3.854 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.019 3.794 -3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.666 2.100 -3.223 1.00 0.00 H new ATOM 598 N VAL A 42 -4.044 0.715 -7.368 1.00 0.00 N ATOM 599 CA VAL A 42 -4.299 0.296 -8.775 1.00 0.00 C ATOM 600 C VAL A 42 -5.808 0.157 -9.046 1.00 0.00 C ATOM 601 O VAL A 42 -6.266 0.413 -10.142 1.00 0.00 O ATOM 602 CB VAL A 42 -3.602 -1.052 -9.043 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.188 -1.052 -8.454 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.394 -2.183 -8.401 1.00 0.00 C ATOM 0 H VAL A 42 -3.400 0.115 -6.853 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.900 1.061 -9.440 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.548 -1.197 -10.122 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.711 -2.012 -8.653 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.603 -0.254 -8.912 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.242 -0.890 -7.377 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.895 -3.132 -8.595 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.456 -2.019 -7.325 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.399 -2.209 -8.823 1.00 0.00 H new ATOM 614 N GLU A 43 -6.588 -0.250 -8.075 1.00 0.00 N ATOM 615 CA GLU A 43 -8.049 -0.402 -8.317 1.00 0.00 C ATOM 616 C GLU A 43 -8.771 0.889 -7.936 1.00 0.00 C ATOM 617 O GLU A 43 -9.938 1.072 -8.225 1.00 0.00 O ATOM 618 CB GLU A 43 -8.589 -1.564 -7.480 1.00 0.00 C ATOM 619 CG GLU A 43 -9.632 -2.329 -8.292 1.00 0.00 C ATOM 620 CD GLU A 43 -10.252 -3.429 -7.428 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.575 -4.412 -7.182 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.394 -3.270 -7.029 1.00 0.00 O ATOM 0 H GLU A 43 -6.275 -0.481 -7.132 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.221 -0.609 -9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.775 -2.230 -7.193 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.033 -1.188 -6.558 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.407 -1.647 -8.641 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.169 -2.766 -9.177 1.00 0.00 H new ATOM 629 N SER A 44 -8.087 1.781 -7.279 1.00 0.00 N ATOM 630 CA SER A 44 -8.732 3.056 -6.863 1.00 0.00 C ATOM 631 C SER A 44 -8.338 4.182 -7.825 1.00 0.00 C ATOM 632 O SER A 44 -8.823 5.290 -7.723 1.00 0.00 O ATOM 633 CB SER A 44 -8.278 3.414 -5.447 1.00 0.00 C ATOM 634 OG SER A 44 -9.122 4.430 -4.925 1.00 0.00 O ATOM 0 H SER A 44 -7.108 1.682 -7.012 1.00 0.00 H new ATOM 0 HA SER A 44 -9.815 2.933 -6.883 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.314 2.532 -4.808 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.243 3.756 -5.460 1.00 0.00 H new ATOM 0 HG SER A 44 -8.834 4.660 -4.017 1.00 0.00 H new ATOM 640 N ASN A 45 -7.458 3.910 -8.750 1.00 0.00 N ATOM 641 CA ASN A 45 -7.031 4.969 -9.709 1.00 0.00 C ATOM 642 C ASN A 45 -6.043 5.905 -9.010 1.00 0.00 C ATOM 643 O ASN A 45 -5.928 7.069 -9.340 1.00 0.00 O ATOM 644 CB ASN A 45 -8.250 5.771 -10.172 1.00 0.00 C ATOM 645 CG ASN A 45 -8.122 6.081 -11.663 1.00 0.00 C ATOM 646 OD1 ASN A 45 -6.936 6.230 -12.188 1.00 0.00 O flip ATOM 647 ND2 ASN A 45 -9.112 6.189 -12.360 1.00 0.00 N flip ATOM 0 H ASN A 45 -7.016 3.000 -8.883 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.557 4.507 -10.575 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.163 5.205 -9.985 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.326 6.697 -9.603 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.039 6.073 -11.951 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.016 6.396 -13.354 1.00 0.00 H new ATOM 654 N GLY A 46 -5.335 5.400 -8.038 1.00 0.00 N ATOM 655 CA GLY A 46 -4.355 6.243 -7.300 1.00 0.00 C ATOM 656 C GLY A 46 -5.090 7.349 -6.546 1.00 0.00 C ATOM 657 O GLY A 46 -4.487 8.267 -6.027 1.00 0.00 O ATOM 0 H GLY A 46 -5.394 4.432 -7.722 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.787 5.629 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.639 6.679 -7.997 1.00 0.00 H new ATOM 661 N THR A 47 -6.387 7.256 -6.459 1.00 0.00 N ATOM 662 CA THR A 47 -7.155 8.289 -5.713 1.00 0.00 C ATOM 663 C THR A 47 -7.208 7.889 -4.237 1.00 0.00 C ATOM 664 O THR A 47 -7.741 8.599 -3.407 1.00 0.00 O ATOM 665 CB THR A 47 -8.575 8.386 -6.275 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.231 9.511 -5.705 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.350 7.114 -5.932 1.00 0.00 C ATOM 0 H THR A 47 -6.947 6.510 -6.872 1.00 0.00 H new ATOM 0 HA THR A 47 -6.670 9.259 -5.817 1.00 0.00 H new ATOM 0 HB THR A 47 -8.531 8.500 -7.358 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.866 9.685 -4.812 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.361 7.185 -6.333 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.846 6.252 -6.369 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.396 6.997 -4.849 1.00 0.00 H new ATOM 675 N LEU A 48 -6.651 6.753 -3.904 1.00 0.00 N ATOM 676 CA LEU A 48 -6.655 6.297 -2.491 1.00 0.00 C ATOM 677 C LEU A 48 -5.555 7.049 -1.737 1.00 0.00 C ATOM 678 O LEU A 48 -5.813 7.774 -0.805 1.00 0.00 O ATOM 679 CB LEU A 48 -6.447 4.761 -2.488 1.00 0.00 C ATOM 680 CG LEU A 48 -5.249 4.320 -1.634 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.455 4.746 -0.182 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.135 2.798 -1.703 1.00 0.00 C ATOM 0 H LEU A 48 -6.191 6.120 -4.559 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.598 6.509 -1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.350 4.278 -2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.302 4.417 -3.512 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.339 4.786 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.600 4.429 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.551 5.831 -0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.362 4.283 0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.288 2.469 -1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.050 2.347 -1.319 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.986 2.491 -2.738 1.00 0.00 H new ATOM 694 N THR A 49 -4.344 6.896 -2.168 1.00 0.00 N ATOM 695 CA THR A 49 -3.193 7.594 -1.537 1.00 0.00 C ATOM 696 C THR A 49 -3.159 7.358 -0.042 1.00 0.00 C ATOM 697 O THR A 49 -4.107 7.577 0.660 1.00 0.00 O ATOM 698 CB THR A 49 -3.287 9.078 -1.800 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.395 9.622 -1.097 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.460 9.288 -3.288 1.00 0.00 C ATOM 0 H THR A 49 -4.092 6.299 -2.955 1.00 0.00 H new ATOM 0 HA THR A 49 -2.279 7.193 -1.974 1.00 0.00 H new ATOM 0 HB THR A 49 -2.382 9.579 -1.458 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.923 8.895 -0.706 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.530 10.355 -3.499 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.604 8.869 -3.817 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.371 8.792 -3.622 1.00 0.00 H new ATOM 708 N LEU A 50 -2.048 6.927 0.436 1.00 0.00 N ATOM 709 CA LEU A 50 -1.897 6.665 1.887 1.00 0.00 C ATOM 710 C LEU A 50 -1.501 7.964 2.597 1.00 0.00 C ATOM 711 O LEU A 50 -1.037 8.904 1.983 1.00 0.00 O ATOM 712 CB LEU A 50 -0.839 5.559 2.033 1.00 0.00 C ATOM 713 CG LEU A 50 0.208 5.882 3.095 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.738 4.569 3.640 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.356 6.674 2.468 1.00 0.00 C ATOM 0 H LEU A 50 -1.215 6.738 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.825 6.330 2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.332 4.621 2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.343 5.407 1.074 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.234 6.479 3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.490 4.769 4.403 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.082 4.000 4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.187 3.994 2.830 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.100 6.902 3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.817 6.082 1.677 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.970 7.603 2.049 1.00 0.00 H new ATOM 727 N SER A 51 -1.698 8.025 3.884 1.00 0.00 N ATOM 728 CA SER A 51 -1.351 9.258 4.637 1.00 0.00 C ATOM 729 C SER A 51 -0.102 8.985 5.457 1.00 0.00 C ATOM 730 O SER A 51 0.672 9.872 5.756 1.00 0.00 O ATOM 731 CB SER A 51 -2.492 9.612 5.595 1.00 0.00 C ATOM 732 OG SER A 51 -2.638 11.025 5.655 1.00 0.00 O ATOM 0 H SER A 51 -2.086 7.269 4.448 1.00 0.00 H new ATOM 0 HA SER A 51 -1.186 10.080 3.941 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.421 9.154 5.256 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.284 9.214 6.588 1.00 0.00 H new ATOM 0 HG SER A 51 -3.369 11.253 6.267 1.00 0.00 H new ATOM 738 N HIS A 52 0.081 7.758 5.842 1.00 0.00 N ATOM 739 CA HIS A 52 1.259 7.411 6.668 1.00 0.00 C ATOM 740 C HIS A 52 1.533 5.913 6.580 1.00 0.00 C ATOM 741 O HIS A 52 0.688 5.132 6.192 1.00 0.00 O ATOM 742 CB HIS A 52 0.940 7.756 8.114 1.00 0.00 C ATOM 743 CG HIS A 52 -0.235 6.925 8.548 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.223 6.197 9.724 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.454 6.666 7.958 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.391 5.540 9.804 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.180 5.793 8.758 1.00 0.00 N ATOM 0 H HIS A 52 -0.538 6.979 5.618 1.00 0.00 H new ATOM 0 HA HIS A 52 2.131 7.961 6.314 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.802 7.557 8.751 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.711 8.817 8.210 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.535 6.165 10.406 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.792 7.078 7.019 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.660 4.884 10.619 1.00 0.00 H new ATOM 755 N PHE A 53 2.707 5.509 6.963 1.00 0.00 N ATOM 756 CA PHE A 53 3.050 4.063 6.937 1.00 0.00 C ATOM 757 C PHE A 53 2.492 3.398 8.199 1.00 0.00 C ATOM 758 O PHE A 53 1.917 4.047 9.049 1.00 0.00 O ATOM 759 CB PHE A 53 4.569 3.902 6.906 1.00 0.00 C ATOM 760 CG PHE A 53 5.094 4.355 5.565 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.071 5.713 5.228 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.601 3.417 4.656 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.554 6.135 3.985 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.084 3.838 3.412 1.00 0.00 C ATOM 765 CZ PHE A 53 6.061 5.198 3.077 1.00 0.00 C ATOM 0 H PHE A 53 3.451 6.123 7.296 1.00 0.00 H new ATOM 0 HA PHE A 53 2.619 3.596 6.051 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.024 4.488 7.704 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.839 2.861 7.082 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.680 6.436 5.928 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.619 2.369 4.916 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.536 7.183 3.726 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.474 3.115 2.711 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.435 5.524 2.118 1.00 0.00 H new ATOM 775 N GLY A 54 2.658 2.111 8.328 1.00 0.00 N ATOM 776 CA GLY A 54 2.136 1.409 9.532 1.00 0.00 C ATOM 777 C GLY A 54 0.611 1.299 9.442 1.00 0.00 C ATOM 778 O GLY A 54 0.019 1.547 8.412 1.00 0.00 O ATOM 0 H GLY A 54 3.133 1.515 7.650 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.579 0.416 9.607 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.419 1.953 10.433 1.00 0.00 H new ATOM 782 N LYS A 55 -0.025 0.946 10.524 1.00 0.00 N ATOM 783 CA LYS A 55 -1.511 0.836 10.528 1.00 0.00 C ATOM 784 C LYS A 55 -2.110 2.176 10.956 1.00 0.00 C ATOM 785 O LYS A 55 -1.426 3.033 11.477 1.00 0.00 O ATOM 786 CB LYS A 55 -1.954 -0.262 11.501 1.00 0.00 C ATOM 787 CG LYS A 55 -0.840 -1.302 11.653 1.00 0.00 C ATOM 788 CD LYS A 55 -1.454 -2.699 11.765 1.00 0.00 C ATOM 789 CE LYS A 55 -0.774 -3.466 12.902 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.753 -4.399 13.528 1.00 0.00 N ATOM 0 H LYS A 55 0.425 0.727 11.413 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.858 0.579 9.527 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.192 0.174 12.471 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.863 -0.740 11.135 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.167 -1.257 10.797 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.243 -1.084 12.539 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.525 -2.623 11.953 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.333 -3.238 10.825 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.081 -4.023 12.519 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.392 -2.769 13.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.291 -4.920 14.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.555 -3.857 13.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.097 -5.072 12.814 1.00 0.00 H new ATOM 804 N CYS A 56 -3.379 2.361 10.727 1.00 0.00 N ATOM 805 CA CYS A 56 -4.037 3.645 11.094 1.00 0.00 C ATOM 806 C CYS A 56 -4.143 3.760 12.615 1.00 0.00 C ATOM 807 O CYS A 56 -3.118 3.675 13.269 1.00 0.00 O ATOM 808 CB CYS A 56 -5.434 3.685 10.474 1.00 0.00 C ATOM 809 SG CYS A 56 -5.291 4.076 8.712 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.250 3.931 13.100 1.00 0.00 O ATOM 0 H CYS A 56 -3.995 1.671 10.297 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.444 4.479 10.718 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.932 2.724 10.607 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.047 4.433 10.976 1.00 0.00 H new