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 Single : A 5 THR OG1 : rot -87:sc= 1.22 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.378 F(o=-4.6!,f=-0.38) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0251 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= -0.0602 (180deg=-0.258) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 168:sc= 0.556 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.011 USER MOD Single : A 44 THR OG1 : rot 113:sc= 0.0636 USER MOD Single : A 46 ASN : amide:sc= 0.145 K(o=0.14,f=-5.4!) USER MOD Single : A 47 TYR OH : rot 22:sc= 1.54 USER MOD Single : A 52 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.047) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.747 1.768 -1.538 1.00 0.00 N ATOM 65 CA THR A 5 8.968 0.544 -1.569 1.00 0.00 C ATOM 66 C THR A 5 9.563 -0.484 -2.530 1.00 0.00 C ATOM 67 O THR A 5 10.595 -0.257 -3.164 1.00 0.00 O ATOM 68 CB THR A 5 7.528 0.861 -1.988 1.00 0.00 C ATOM 69 OG1 THR A 5 7.506 1.927 -2.923 1.00 0.00 O ATOM 70 CG2 THR A 5 6.621 1.234 -0.839 1.00 0.00 C ATOM 0 HA THR A 5 8.983 0.115 -0.567 1.00 0.00 H new ATOM 0 HB THR A 5 7.150 -0.063 -2.425 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.488 2.782 -2.444 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.621 1.443 -1.218 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.574 0.408 -0.129 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.012 2.120 -0.339 1.00 0.00 H new ATOM 78 N VAL A 6 8.854 -1.590 -2.649 1.00 0.00 N ATOM 79 CA VAL A 6 9.185 -2.679 -3.526 1.00 0.00 C ATOM 80 C VAL A 6 7.898 -2.986 -4.239 1.00 0.00 C ATOM 81 O VAL A 6 6.868 -2.557 -3.769 1.00 0.00 O ATOM 82 CB VAL A 6 9.702 -3.895 -2.714 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.109 -3.920 -1.310 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.406 -5.218 -3.382 1.00 0.00 C ATOM 0 H VAL A 6 8.001 -1.754 -2.114 1.00 0.00 H new ATOM 0 HA VAL A 6 9.984 -2.435 -4.226 1.00 0.00 H new ATOM 0 HB VAL A 6 10.783 -3.768 -2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.492 -4.785 -0.768 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.387 -3.008 -0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 6 8.023 -3.985 -1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.792 -6.031 -2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.329 -5.333 -3.501 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.884 -5.246 -4.361 1.00 0.00 H new ATOM 94 N GLY A 7 7.913 -3.674 -5.353 1.00 0.00 N ATOM 95 CA GLY A 7 6.643 -3.936 -6.013 1.00 0.00 C ATOM 96 C GLY A 7 5.979 -2.650 -6.476 1.00 0.00 C ATOM 97 O GLY A 7 6.648 -1.635 -6.670 1.00 0.00 O ATOM 0 H GLY A 7 8.743 -4.051 -5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.805 -4.591 -6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.978 -4.464 -5.329 1.00 0.00 H new ATOM 101 N GLY A 8 4.657 -2.685 -6.595 1.00 0.00 N ATOM 102 CA GLY A 8 3.888 -1.508 -6.976 1.00 0.00 C ATOM 103 C GLY A 8 4.401 -0.759 -8.196 1.00 0.00 C ATOM 104 O GLY A 8 5.001 -1.340 -9.101 1.00 0.00 O ATOM 0 H GLY A 8 4.094 -3.520 -6.432 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.859 -1.813 -7.165 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.867 -0.820 -6.131 1.00 0.00 H new ATOM 108 N ASN A 9 4.150 0.547 -8.196 1.00 0.00 N ATOM 109 CA ASN A 9 4.564 1.437 -9.276 1.00 0.00 C ATOM 110 C ASN A 9 4.747 2.854 -8.732 1.00 0.00 C ATOM 111 O ASN A 9 4.494 3.841 -9.426 1.00 0.00 O ATOM 112 CB ASN A 9 3.541 1.417 -10.438 1.00 0.00 C ATOM 113 CG ASN A 9 2.134 1.900 -10.084 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.921 2.269 -8.840 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.246 1.936 -10.935 1.00 0.00 N flip ATOM 0 H ASN A 9 3.651 1.020 -7.443 1.00 0.00 H new ATOM 0 HA ASN A 9 5.516 1.086 -9.675 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.926 2.036 -11.248 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.471 0.399 -10.820 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.444 1.643 -11.892 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.312 2.259 -10.684 1.00 0.00 H new ATOM 147 N ALA A 13 8.762 6.039 -3.668 1.00 0.00 N ATOM 148 CA ALA A 13 7.867 6.600 -2.667 1.00 0.00 C ATOM 149 C ALA A 13 7.574 5.586 -1.570 1.00 0.00 C ATOM 150 O ALA A 13 7.455 4.391 -1.841 1.00 0.00 O ATOM 151 CB ALA A 13 6.565 7.050 -3.315 1.00 0.00 C ATOM 0 HA ALA A 13 8.361 7.462 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.905 7.467 -2.554 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.777 7.809 -4.068 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.079 6.196 -3.787 1.00 0.00 H new ATOM 157 N PRO A 14 7.435 6.052 -0.316 1.00 0.00 N ATOM 158 CA PRO A 14 7.132 5.188 0.820 1.00 0.00 C ATOM 159 C PRO A 14 5.629 4.964 0.961 1.00 0.00 C ATOM 160 O PRO A 14 4.847 5.450 0.144 1.00 0.00 O ATOM 161 CB PRO A 14 7.676 5.984 2.001 1.00 0.00 C ATOM 162 CG PRO A 14 7.529 7.415 1.603 1.00 0.00 C ATOM 163 CD PRO A 14 7.540 7.464 0.093 1.00 0.00 C ATOM 0 HA PRO A 14 7.565 4.192 0.729 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.118 5.769 2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.718 5.734 2.199 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.600 7.829 1.994 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.342 8.014 2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.708 8.053 -0.292 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.455 7.921 -0.284 1.00 0.00 H new ATOM 171 N CYS A 15 5.219 4.242 1.990 1.00 0.00 N ATOM 172 CA CYS A 15 3.800 3.991 2.193 1.00 0.00 C ATOM 173 C CYS A 15 3.176 5.118 3.016 1.00 0.00 C ATOM 174 O CYS A 15 3.606 5.381 4.137 1.00 0.00 O ATOM 175 CB CYS A 15 3.572 2.657 2.913 1.00 0.00 C ATOM 176 SG CYS A 15 4.739 1.328 2.469 1.00 0.00 S ATOM 0 H CYS A 15 5.835 3.825 2.688 1.00 0.00 H new ATOM 0 HA CYS A 15 3.328 3.946 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.632 2.827 3.988 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.559 2.316 2.700 1.00 0.00 H new ATOM 181 N VAL A 16 2.160 5.769 2.468 1.00 0.00 N ATOM 182 CA VAL A 16 1.484 6.853 3.171 1.00 0.00 C ATOM 183 C VAL A 16 0.404 6.294 4.095 1.00 0.00 C ATOM 184 O VAL A 16 -0.615 5.785 3.634 1.00 0.00 O ATOM 185 CB VAL A 16 0.855 7.862 2.182 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.028 8.909 2.914 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.935 8.534 1.350 1.00 0.00 C ATOM 0 H VAL A 16 1.785 5.567 1.541 1.00 0.00 H new ATOM 0 HA VAL A 16 2.232 7.378 3.765 1.00 0.00 H new ATOM 0 HB VAL A 16 0.190 7.309 1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.401 9.604 2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.774 8.419 3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.666 9.456 3.609 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.475 9.241 0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.623 9.065 2.008 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.482 7.779 0.786 1.00 0.00 H new ATOM 197 N PHE A 17 0.630 6.383 5.398 1.00 0.00 N ATOM 198 CA PHE A 17 -0.327 5.884 6.366 1.00 0.00 C ATOM 199 C PHE A 17 -0.880 7.015 7.219 1.00 0.00 C ATOM 200 O PHE A 17 -0.142 7.900 7.653 1.00 0.00 O ATOM 201 CB PHE A 17 0.321 4.846 7.273 1.00 0.00 C ATOM 202 CG PHE A 17 0.630 3.547 6.599 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.361 2.798 5.993 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.923 3.071 6.584 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.058 1.596 5.382 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.237 1.872 5.980 1.00 0.00 C ATOM 207 CZ PHE A 17 1.245 1.125 5.371 1.00 0.00 C ATOM 0 H PHE A 17 1.468 6.797 5.806 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.145 5.423 5.812 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.244 5.260 7.678 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.341 4.655 8.118 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.380 3.155 5.997 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.705 3.648 7.054 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.841 1.021 4.911 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.257 1.516 5.982 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.483 0.186 4.893 1.00 0.00 H new ATOM 217 N PRO A 18 -2.189 6.988 7.484 1.00 0.00 N ATOM 218 CA PRO A 18 -3.082 5.952 6.982 1.00 0.00 C ATOM 219 C PRO A 18 -3.614 6.281 5.593 1.00 0.00 C ATOM 220 O PRO A 18 -4.002 7.419 5.322 1.00 0.00 O ATOM 221 CB PRO A 18 -4.230 5.944 8.003 1.00 0.00 C ATOM 222 CG PRO A 18 -4.016 7.134 8.898 1.00 0.00 C ATOM 223 CD PRO A 18 -2.921 7.967 8.285 1.00 0.00 C ATOM 0 HA PRO A 18 -2.578 4.991 6.881 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.196 6.005 7.501 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.229 5.019 8.580 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.934 7.715 8.991 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.738 6.814 9.902 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.321 8.775 7.672 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.287 8.426 9.044 1.00 0.00 H new ATOM 231 N PHE A 19 -3.661 5.286 4.716 1.00 0.00 N ATOM 232 CA PHE A 19 -4.186 5.516 3.379 1.00 0.00 C ATOM 233 C PHE A 19 -5.586 4.953 3.294 1.00 0.00 C ATOM 234 O PHE A 19 -6.178 4.615 4.313 1.00 0.00 O ATOM 235 CB PHE A 19 -3.258 4.958 2.282 1.00 0.00 C ATOM 236 CG PHE A 19 -3.095 3.463 2.226 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.986 2.676 1.513 1.00 0.00 C ATOM 238 CD2 PHE A 19 -2.024 2.850 2.852 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.805 1.314 1.423 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.846 1.485 2.771 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.737 0.716 2.055 1.00 0.00 C ATOM 0 H PHE A 19 -3.349 4.333 4.901 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.230 6.590 3.197 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.633 5.295 1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.271 5.402 2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.831 3.136 1.023 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.319 3.448 3.411 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.501 0.714 0.856 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.008 1.019 3.269 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.599 -0.353 1.989 1.00 0.00 H new ATOM 251 N THR A 20 -6.142 4.882 2.105 1.00 0.00 N ATOM 252 CA THR A 20 -7.496 4.381 1.971 1.00 0.00 C ATOM 253 C THR A 20 -7.680 3.578 0.697 1.00 0.00 C ATOM 254 O THR A 20 -7.362 4.045 -0.398 1.00 0.00 O ATOM 255 CB THR A 20 -8.480 5.557 1.994 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.285 6.363 3.143 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.932 5.137 1.982 1.00 0.00 C ATOM 0 H THR A 20 -5.691 5.158 1.233 1.00 0.00 H new ATOM 0 HA THR A 20 -7.692 3.713 2.810 1.00 0.00 H new ATOM 0 HB THR A 20 -8.269 6.110 1.079 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.923 7.106 3.133 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.567 6.023 2.000 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.137 4.561 1.079 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.141 4.524 2.859 1.00 0.00 H new ATOM 265 N PHE A 21 -8.226 2.384 0.853 1.00 0.00 N ATOM 266 CA PHE A 21 -8.506 1.512 -0.271 1.00 0.00 C ATOM 267 C PHE A 21 -9.922 0.986 -0.123 1.00 0.00 C ATOM 268 O PHE A 21 -10.339 0.659 0.986 1.00 0.00 O ATOM 269 CB PHE A 21 -7.518 0.356 -0.322 1.00 0.00 C ATOM 270 CG PHE A 21 -7.427 -0.323 -1.661 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.909 0.277 -2.814 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.849 -1.571 -1.767 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.806 -0.360 -4.035 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.754 -2.217 -2.982 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.229 -1.608 -4.121 1.00 0.00 C ATOM 0 H PHE A 21 -8.486 1.995 1.759 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.406 2.072 -1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.530 0.726 -0.047 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.802 -0.382 0.428 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.370 1.252 -2.757 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.463 -2.052 -0.881 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.179 0.122 -4.926 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.308 -3.199 -3.039 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.150 -2.105 -5.076 1.00 0.00 H new ATOM 285 N LEU A 22 -10.621 0.863 -1.244 1.00 0.00 N ATOM 286 CA LEU A 22 -11.969 0.363 -1.315 1.00 0.00 C ATOM 287 C LEU A 22 -12.857 0.885 -0.180 1.00 0.00 C ATOM 288 O LEU A 22 -13.741 0.182 0.313 1.00 0.00 O ATOM 289 CB LEU A 22 -11.858 -1.135 -1.334 1.00 0.00 C ATOM 290 CG LEU A 22 -11.102 -1.727 -2.532 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.905 -0.734 -3.666 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.815 -2.353 -2.067 1.00 0.00 C ATOM 0 H LEU A 22 -10.243 1.120 -2.156 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.468 0.721 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.362 -1.457 -0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.863 -1.557 -1.317 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.723 -2.512 -2.965 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.364 -1.215 -4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.876 -0.395 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.333 0.121 -3.306 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.284 -2.771 -2.922 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.194 -1.596 -1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.034 -3.147 -1.353 1.00 0.00 H new ATOM 304 N GLY A 23 -12.629 2.139 0.213 1.00 0.00 N ATOM 305 CA GLY A 23 -13.421 2.755 1.261 1.00 0.00 C ATOM 306 C GLY A 23 -12.903 2.532 2.674 1.00 0.00 C ATOM 307 O GLY A 23 -13.449 3.103 3.618 1.00 0.00 O ATOM 0 H GLY A 23 -11.905 2.740 -0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.472 3.828 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.439 2.372 1.199 1.00 0.00 H new ATOM 311 N ASN A 24 -11.876 1.703 2.851 1.00 0.00 N ATOM 312 CA ASN A 24 -11.354 1.434 4.181 1.00 0.00 C ATOM 313 C ASN A 24 -10.009 2.112 4.404 1.00 0.00 C ATOM 314 O ASN A 24 -9.139 2.082 3.531 1.00 0.00 O ATOM 315 CB ASN A 24 -11.201 -0.071 4.363 1.00 0.00 C ATOM 316 CG ASN A 24 -12.512 -0.808 4.233 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.395 -0.690 5.081 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.652 -1.560 3.153 1.00 0.00 N ATOM 0 H ASN A 24 -11.396 1.213 2.096 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.057 1.836 4.911 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.499 -0.453 3.622 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.771 -0.273 5.344 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.520 -2.072 2.997 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.892 -1.627 2.476 1.00 0.00 H new ATOM 325 N LYS A 25 -9.833 2.711 5.577 1.00 0.00 N ATOM 326 CA LYS A 25 -8.603 3.372 5.925 1.00 0.00 C ATOM 327 C LYS A 25 -7.557 2.332 6.323 1.00 0.00 C ATOM 328 O LYS A 25 -7.798 1.525 7.218 1.00 0.00 O ATOM 329 CB LYS A 25 -8.897 4.303 7.088 1.00 0.00 C ATOM 330 CG LYS A 25 -10.104 5.203 6.850 1.00 0.00 C ATOM 331 CD LYS A 25 -10.437 6.034 8.076 1.00 0.00 C ATOM 332 CE LYS A 25 -11.699 6.861 7.867 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.628 7.688 6.633 1.00 0.00 N ATOM 0 H LYS A 25 -10.546 2.746 6.306 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.212 3.939 5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.067 3.709 7.986 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.021 4.924 7.278 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.904 5.864 6.006 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.965 4.592 6.580 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.570 5.378 8.936 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.602 6.696 8.306 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.561 6.197 7.809 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.854 7.510 8.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.405 8.379 6.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.718 8.190 6.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.711 7.074 5.798 1.00 0.00 H new ATOM 347 N TYR A 26 -6.415 2.329 5.646 1.00 0.00 N ATOM 348 CA TYR A 26 -5.378 1.361 5.935 1.00 0.00 C ATOM 349 C TYR A 26 -4.218 2.012 6.650 1.00 0.00 C ATOM 350 O TYR A 26 -3.496 2.839 6.095 1.00 0.00 O ATOM 351 CB TYR A 26 -4.914 0.683 4.655 1.00 0.00 C ATOM 352 CG TYR A 26 -5.997 -0.121 3.970 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.222 -0.336 4.578 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.795 -0.662 2.715 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.208 -1.062 3.957 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.775 -1.392 2.085 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.985 -1.588 2.711 1.00 0.00 C ATOM 358 OH TYR A 26 -8.975 -2.310 2.086 1.00 0.00 O ATOM 0 H TYR A 26 -6.189 2.985 4.898 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.793 0.600 6.596 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.545 1.442 3.965 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.075 0.026 4.885 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.406 0.075 5.560 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.848 -0.508 2.219 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.157 -1.218 4.449 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.596 -1.809 1.105 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.656 -2.611 1.210 1.00 0.00 H new ATOM 368 N GLU A 27 -4.061 1.633 7.893 1.00 0.00 N ATOM 369 CA GLU A 27 -3.011 2.157 8.736 1.00 0.00 C ATOM 370 C GLU A 27 -1.772 1.280 8.645 1.00 0.00 C ATOM 371 O GLU A 27 -0.667 1.703 8.988 1.00 0.00 O ATOM 372 CB GLU A 27 -3.523 2.236 10.161 1.00 0.00 C ATOM 373 CG GLU A 27 -4.764 3.106 10.305 1.00 0.00 C ATOM 374 CD GLU A 27 -5.242 3.217 11.732 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.488 3.739 12.576 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.372 2.781 12.011 1.00 0.00 O ATOM 0 H GLU A 27 -4.661 0.948 8.353 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.730 3.156 8.402 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.749 1.230 10.515 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.735 2.630 10.802 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.549 4.103 9.921 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.564 2.693 9.690 1.00 0.00 H new ATOM 383 N SER A 28 -1.967 0.069 8.162 1.00 0.00 N ATOM 384 CA SER A 28 -0.892 -0.872 7.988 1.00 0.00 C ATOM 385 C SER A 28 -0.953 -1.435 6.577 1.00 0.00 C ATOM 386 O SER A 28 -1.772 -0.993 5.766 1.00 0.00 O ATOM 387 CB SER A 28 -1.020 -1.984 9.023 1.00 0.00 C ATOM 388 OG SER A 28 -2.364 -2.421 9.131 1.00 0.00 O ATOM 0 H SER A 28 -2.881 -0.286 7.880 1.00 0.00 H new ATOM 0 HA SER A 28 0.070 -0.380 8.130 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.382 -2.822 8.743 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.670 -1.627 9.992 1.00 0.00 H new ATOM 0 HG SER A 28 -2.423 -3.136 9.799 1.00 0.00 H new ATOM 394 N CYS A 29 -0.108 -2.410 6.271 1.00 0.00 N ATOM 395 CA CYS A 29 -0.115 -3.008 4.951 1.00 0.00 C ATOM 396 C CYS A 29 -1.447 -3.688 4.686 1.00 0.00 C ATOM 397 O CYS A 29 -2.251 -3.910 5.596 1.00 0.00 O ATOM 398 CB CYS A 29 1.004 -4.028 4.798 1.00 0.00 C ATOM 399 SG CYS A 29 2.687 -3.340 4.911 1.00 0.00 S ATOM 0 H CYS A 29 0.583 -2.798 6.914 1.00 0.00 H new ATOM 0 HA CYS A 29 0.040 -2.207 4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.887 -4.792 5.566 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.894 -4.525 3.834 1.00 0.00 H new ATOM 404 N THR A 30 -1.670 -4.023 3.441 1.00 0.00 N ATOM 405 CA THR A 30 -2.891 -4.684 3.035 1.00 0.00 C ATOM 406 C THR A 30 -2.596 -5.614 1.877 1.00 0.00 C ATOM 407 O THR A 30 -1.531 -5.551 1.268 1.00 0.00 O ATOM 408 CB THR A 30 -3.958 -3.660 2.599 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.192 -4.304 2.331 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.564 -2.905 1.347 1.00 0.00 C ATOM 0 H THR A 30 -1.015 -3.847 2.680 1.00 0.00 H new ATOM 0 HA THR A 30 -3.276 -5.246 3.886 1.00 0.00 H new ATOM 0 HB THR A 30 -4.050 -2.959 3.428 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.899 -3.631 2.239 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.351 -2.198 1.086 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.635 -2.364 1.526 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.422 -3.609 0.527 1.00 0.00 H new ATOM 418 N SER A 31 -3.561 -6.431 1.550 1.00 0.00 N ATOM 419 CA SER A 31 -3.458 -7.335 0.433 1.00 0.00 C ATOM 420 C SER A 31 -4.700 -7.133 -0.423 1.00 0.00 C ATOM 421 O SER A 31 -5.061 -7.961 -1.257 1.00 0.00 O ATOM 422 CB SER A 31 -3.320 -8.775 0.930 1.00 0.00 C ATOM 423 OG SER A 31 -4.391 -9.113 1.797 1.00 0.00 O ATOM 0 H SER A 31 -4.446 -6.489 2.053 1.00 0.00 H new ATOM 0 HA SER A 31 -2.570 -7.133 -0.166 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.304 -9.458 0.081 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.371 -8.895 1.453 1.00 0.00 H new ATOM 0 HG SER A 31 -4.285 -10.038 2.102 1.00 0.00 H new ATOM 429 N ALA A 32 -5.346 -5.987 -0.181 1.00 0.00 N ATOM 430 CA ALA A 32 -6.556 -5.585 -0.883 1.00 0.00 C ATOM 431 C ALA A 32 -6.310 -5.474 -2.373 1.00 0.00 C ATOM 432 O ALA A 32 -5.278 -4.964 -2.804 1.00 0.00 O ATOM 433 CB ALA A 32 -7.047 -4.244 -0.340 1.00 0.00 C ATOM 0 H ALA A 32 -5.035 -5.310 0.516 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.316 -6.348 -0.718 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.953 -3.947 -0.869 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.262 -4.339 0.724 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.276 -3.487 -0.488 1.00 0.00 H new ATOM 439 N GLY A 33 -7.265 -5.956 -3.156 1.00 0.00 N ATOM 440 CA GLY A 33 -7.138 -5.904 -4.597 1.00 0.00 C ATOM 441 C GLY A 33 -6.200 -6.965 -5.129 1.00 0.00 C ATOM 442 O GLY A 33 -6.104 -7.163 -6.340 1.00 0.00 O ATOM 0 H GLY A 33 -8.127 -6.383 -2.817 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.121 -6.030 -5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.775 -4.920 -4.892 1.00 0.00 H new ATOM 446 N ARG A 34 -5.496 -7.644 -4.231 1.00 0.00 N ATOM 447 CA ARG A 34 -4.560 -8.673 -4.623 1.00 0.00 C ATOM 448 C ARG A 34 -5.039 -10.055 -4.214 1.00 0.00 C ATOM 449 O ARG A 34 -4.809 -11.028 -4.937 1.00 0.00 O ATOM 450 CB ARG A 34 -3.194 -8.445 -3.965 1.00 0.00 C ATOM 451 CG ARG A 34 -2.614 -7.048 -4.129 1.00 0.00 C ATOM 452 CD ARG A 34 -1.096 -7.089 -4.256 1.00 0.00 C ATOM 453 NE ARG A 34 -0.681 -7.957 -5.340 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.760 -7.644 -6.633 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.272 -6.481 -7.014 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.317 -8.493 -7.545 1.00 0.00 N ATOM 0 H ARG A 34 -5.561 -7.494 -3.224 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.479 -8.618 -5.709 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.283 -8.660 -2.900 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.487 -9.164 -4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.042 -6.576 -5.013 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.893 -6.434 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.716 -6.082 -4.428 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.660 -7.439 -3.320 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.302 -8.872 -5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.609 -5.819 -6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.329 -6.249 -8.006 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.084 -9.386 -7.258 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.377 -8.255 -8.535 1.00 0.00 H new ATOM 500 N LYS A 38 1.293 -10.976 -2.913 1.00 0.00 N ATOM 501 CA LYS A 38 2.066 -10.170 -1.994 1.00 0.00 C ATOM 502 C LYS A 38 1.279 -9.020 -1.375 1.00 0.00 C ATOM 503 O LYS A 38 0.441 -8.390 -2.019 1.00 0.00 O ATOM 504 CB LYS A 38 3.190 -9.640 -2.774 1.00 0.00 C ATOM 505 CG LYS A 38 3.865 -10.727 -3.571 1.00 0.00 C ATOM 506 CD LYS A 38 4.775 -11.597 -2.720 1.00 0.00 C ATOM 507 CE LYS A 38 6.004 -10.838 -2.244 1.00 0.00 C ATOM 508 NZ LYS A 38 6.838 -11.662 -1.325 1.00 0.00 N ATOM 0 HA LYS A 38 2.381 -10.787 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.833 -8.861 -3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.913 -9.175 -2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.106 -11.352 -4.041 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.447 -10.275 -4.374 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.221 -11.967 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.087 -12.468 -3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.601 -10.535 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.694 -9.926 -1.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.667 -11.112 -1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.276 -11.930 -0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.155 -12.520 -1.819 1.00 0.00 H new ATOM 522 N MET A 39 1.591 -8.710 -0.125 1.00 0.00 N ATOM 523 CA MET A 39 0.944 -7.604 0.545 1.00 0.00 C ATOM 524 C MET A 39 1.627 -6.310 0.134 1.00 0.00 C ATOM 525 O MET A 39 2.817 -6.300 -0.183 1.00 0.00 O ATOM 526 CB MET A 39 0.995 -7.776 2.057 1.00 0.00 C ATOM 527 CG MET A 39 0.237 -8.984 2.572 1.00 0.00 C ATOM 528 SD MET A 39 0.156 -9.009 4.371 1.00 0.00 S ATOM 529 CE MET A 39 -0.801 -10.498 4.649 1.00 0.00 C ATOM 0 H MET A 39 2.282 -9.207 0.437 1.00 0.00 H new ATOM 0 HA MET A 39 -0.106 -7.574 0.253 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.037 -7.856 2.367 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.590 -6.880 2.527 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.773 -8.980 2.163 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.721 -9.894 2.218 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.936 -10.649 5.720 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.776 -10.399 4.171 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.275 -11.353 4.225 1.00 0.00 H new ATOM 539 N TRP A 40 0.873 -5.226 0.108 1.00 0.00 N ATOM 540 CA TRP A 40 1.412 -3.943 -0.308 1.00 0.00 C ATOM 541 C TRP A 40 0.957 -2.801 0.600 1.00 0.00 C ATOM 542 O TRP A 40 0.318 -3.013 1.632 1.00 0.00 O ATOM 543 CB TRP A 40 0.969 -3.648 -1.743 1.00 0.00 C ATOM 544 CG TRP A 40 -0.528 -3.609 -1.888 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.399 -4.662 -1.874 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.328 -2.435 -2.015 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.685 -4.206 -2.002 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.668 -2.845 -2.085 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.041 -1.075 -2.081 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.708 -1.941 -2.210 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.079 -0.175 -2.204 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.402 -0.615 -2.265 1.00 0.00 C ATOM 0 H TRP A 40 -0.113 -5.208 0.369 1.00 0.00 H new ATOM 0 HA TRP A 40 2.498 -4.007 -0.243 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.386 -2.692 -2.059 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.375 -4.409 -2.409 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.116 -5.700 -1.777 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.520 -4.791 -2.031 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.019 -0.729 -2.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.733 -2.277 -2.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.865 0.883 -2.254 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.198 0.109 -2.358 1.00 0.00 H new ATOM 563 N CYS A 41 1.295 -1.592 0.181 1.00 0.00 N ATOM 564 CA CYS A 41 0.956 -0.369 0.887 1.00 0.00 C ATOM 565 C CYS A 41 0.830 0.759 -0.125 1.00 0.00 C ATOM 566 O CYS A 41 1.608 0.827 -1.075 1.00 0.00 O ATOM 567 CB CYS A 41 2.045 -0.032 1.909 1.00 0.00 C ATOM 568 SG CYS A 41 3.711 0.141 1.180 1.00 0.00 S ATOM 0 H CYS A 41 1.823 -1.431 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 41 0.013 -0.500 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.781 0.897 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.071 -0.812 2.670 1.00 0.00 H new ATOM 573 N ALA A 42 -0.147 1.638 0.055 1.00 0.00 N ATOM 574 CA ALA A 42 -0.323 2.741 -0.877 1.00 0.00 C ATOM 575 C ALA A 42 0.730 3.804 -0.640 1.00 0.00 C ATOM 576 O ALA A 42 1.220 3.970 0.480 1.00 0.00 O ATOM 577 CB ALA A 42 -1.704 3.360 -0.764 1.00 0.00 C ATOM 0 H ALA A 42 -0.818 1.610 0.823 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.215 2.335 -1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.795 4.180 -1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.460 2.605 -0.981 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.851 3.740 0.247 1.00 0.00 H new ATOM 583 N THR A 43 1.077 4.521 -1.690 1.00 0.00 N ATOM 584 CA THR A 43 2.071 5.568 -1.587 1.00 0.00 C ATOM 585 C THR A 43 1.407 6.936 -1.690 1.00 0.00 C ATOM 586 O THR A 43 2.063 7.965 -1.870 1.00 0.00 O ATOM 587 CB THR A 43 3.147 5.353 -2.650 1.00 0.00 C ATOM 588 OG1 THR A 43 2.611 5.448 -3.961 1.00 0.00 O ATOM 589 CG2 THR A 43 3.787 3.988 -2.522 1.00 0.00 C ATOM 0 H THR A 43 0.685 4.397 -2.624 1.00 0.00 H new ATOM 0 HA THR A 43 2.559 5.529 -0.613 1.00 0.00 H new ATOM 0 HB THR A 43 3.889 6.135 -2.489 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.325 5.307 -4.617 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.548 3.869 -3.294 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.249 3.894 -1.539 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.026 3.217 -2.641 1.00 0.00 H new ATOM 597 N THR A 44 0.088 6.927 -1.539 1.00 0.00 N ATOM 598 CA THR A 44 -0.719 8.133 -1.574 1.00 0.00 C ATOM 599 C THR A 44 -1.758 8.067 -0.456 1.00 0.00 C ATOM 600 O THR A 44 -2.185 6.974 -0.074 1.00 0.00 O ATOM 601 CB THR A 44 -1.407 8.280 -2.936 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.177 7.126 -3.249 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.437 8.502 -4.075 1.00 0.00 C ATOM 0 H THR A 44 -0.452 6.075 -1.388 1.00 0.00 H new ATOM 0 HA THR A 44 -0.079 9.003 -1.426 1.00 0.00 H new ATOM 0 HB THR A 44 -2.042 9.160 -2.838 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.129 7.359 -3.253 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.989 8.598 -5.010 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.133 9.414 -3.895 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.246 7.655 -4.142 1.00 0.00 H new ATOM 611 N ALA A 45 -2.154 9.227 0.072 1.00 0.00 N ATOM 612 CA ALA A 45 -3.141 9.279 1.153 1.00 0.00 C ATOM 613 C ALA A 45 -4.436 8.575 0.753 1.00 0.00 C ATOM 614 O ALA A 45 -5.008 7.813 1.533 1.00 0.00 O ATOM 615 CB ALA A 45 -3.414 10.719 1.562 1.00 0.00 C ATOM 0 H ALA A 45 -1.809 10.138 -0.229 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.726 8.751 2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.150 10.736 2.366 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.489 11.181 1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.799 11.273 0.706 1.00 0.00 H new ATOM 621 N ASN A 46 -4.872 8.798 -0.473 1.00 0.00 N ATOM 622 CA ASN A 46 -6.066 8.148 -0.980 1.00 0.00 C ATOM 623 C ASN A 46 -5.676 7.286 -2.169 1.00 0.00 C ATOM 624 O ASN A 46 -5.352 7.796 -3.240 1.00 0.00 O ATOM 625 CB ASN A 46 -7.126 9.173 -1.379 1.00 0.00 C ATOM 626 CG ASN A 46 -8.467 8.527 -1.649 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.624 7.760 -2.594 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.439 8.815 -0.797 1.00 0.00 N ATOM 0 H ASN A 46 -4.417 9.425 -1.136 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.501 7.526 -0.197 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.233 9.912 -0.585 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.796 9.708 -2.269 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.361 8.394 -0.913 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.266 9.458 -0.024 1.00 0.00 H new ATOM 635 N TYR A 47 -5.660 5.978 -1.961 1.00 0.00 N ATOM 636 CA TYR A 47 -5.260 5.053 -3.012 1.00 0.00 C ATOM 637 C TYR A 47 -6.333 4.896 -4.080 1.00 0.00 C ATOM 638 O TYR A 47 -6.019 4.715 -5.246 1.00 0.00 O ATOM 639 CB TYR A 47 -4.923 3.679 -2.435 1.00 0.00 C ATOM 640 CG TYR A 47 -4.387 2.731 -3.474 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.096 2.865 -3.956 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.178 1.721 -3.994 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.610 2.015 -4.924 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.695 0.867 -4.961 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.415 1.018 -5.421 1.00 0.00 C ATOM 646 OH TYR A 47 -2.938 0.169 -6.387 1.00 0.00 O ATOM 0 H TYR A 47 -5.918 5.534 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.373 5.482 -3.477 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.187 3.794 -1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.817 3.249 -1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.461 3.647 -3.567 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.190 1.601 -3.636 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.601 2.131 -5.291 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.324 0.082 -5.354 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.958 0.164 -6.363 1.00 0.00 H new ATOM 656 N ASP A 48 -7.592 4.938 -3.676 1.00 0.00 N ATOM 657 CA ASP A 48 -8.698 4.774 -4.614 1.00 0.00 C ATOM 658 C ASP A 48 -8.621 5.756 -5.779 1.00 0.00 C ATOM 659 O ASP A 48 -8.928 5.404 -6.917 1.00 0.00 O ATOM 660 CB ASP A 48 -10.040 4.926 -3.894 1.00 0.00 C ATOM 661 CG ASP A 48 -10.378 3.722 -3.044 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.426 2.602 -3.596 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.604 3.892 -1.829 1.00 0.00 O ATOM 0 H ASP A 48 -7.877 5.084 -2.707 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.617 3.768 -5.025 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.013 5.816 -3.265 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.829 5.080 -4.630 1.00 0.00 H new ATOM 668 N ASP A 49 -8.230 6.990 -5.492 1.00 0.00 N ATOM 669 CA ASP A 49 -8.138 8.021 -6.522 1.00 0.00 C ATOM 670 C ASP A 49 -6.822 7.997 -7.298 1.00 0.00 C ATOM 671 O ASP A 49 -6.831 8.055 -8.528 1.00 0.00 O ATOM 672 CB ASP A 49 -8.344 9.402 -5.903 1.00 0.00 C ATOM 673 CG ASP A 49 -9.805 9.711 -5.689 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.559 9.705 -6.685 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.206 9.955 -4.535 1.00 0.00 O ATOM 0 H ASP A 49 -7.971 7.303 -4.556 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.929 7.804 -7.240 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.819 9.454 -4.949 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.904 10.160 -6.551 1.00 0.00 H new ATOM 680 N ASP A 50 -5.693 7.961 -6.596 1.00 0.00 N ATOM 681 CA ASP A 50 -4.382 7.985 -7.260 1.00 0.00 C ATOM 682 C ASP A 50 -3.924 6.615 -7.747 1.00 0.00 C ATOM 683 O ASP A 50 -3.269 6.513 -8.784 1.00 0.00 O ATOM 684 CB ASP A 50 -3.315 8.577 -6.338 1.00 0.00 C ATOM 685 CG ASP A 50 -3.451 10.074 -6.195 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.508 10.763 -7.230 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.485 10.564 -5.049 1.00 0.00 O ATOM 0 H ASP A 50 -5.653 7.916 -5.578 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.509 8.616 -8.139 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.388 8.112 -5.355 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.326 8.340 -6.730 1.00 0.00 H new ATOM 692 N ARG A 51 -4.274 5.574 -7.006 1.00 0.00 N ATOM 693 CA ARG A 51 -3.917 4.203 -7.340 1.00 0.00 C ATOM 694 C ARG A 51 -2.417 3.985 -7.529 1.00 0.00 C ATOM 695 O ARG A 51 -1.991 3.264 -8.431 1.00 0.00 O ATOM 696 CB ARG A 51 -4.716 3.739 -8.541 1.00 0.00 C ATOM 697 CG ARG A 51 -6.198 3.755 -8.240 1.00 0.00 C ATOM 698 CD ARG A 51 -6.804 2.381 -8.361 1.00 0.00 C ATOM 699 NE ARG A 51 -6.859 1.919 -9.749 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.651 2.450 -10.681 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.525 3.397 -10.350 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.578 2.020 -11.932 1.00 0.00 N ATOM 0 H ARG A 51 -4.819 5.658 -6.148 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.179 3.586 -6.480 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.507 4.385 -9.394 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.408 2.731 -8.821 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.361 4.138 -7.232 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.702 4.437 -8.925 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.221 1.676 -7.768 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.811 2.392 -7.944 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.254 1.143 -10.020 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.589 3.717 -9.383 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.131 3.803 -11.063 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.917 1.284 -12.181 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.183 2.425 -12.647 1.00 0.00 H new ATOM 716 N LYS A 52 -1.624 4.546 -6.622 1.00 0.00 N ATOM 717 CA LYS A 52 -0.183 4.340 -6.645 1.00 0.00 C ATOM 718 C LYS A 52 0.186 3.506 -5.436 1.00 0.00 C ATOM 719 O LYS A 52 -0.105 3.873 -4.296 1.00 0.00 O ATOM 720 CB LYS A 52 0.597 5.656 -6.663 1.00 0.00 C ATOM 721 CG LYS A 52 0.691 6.293 -8.044 1.00 0.00 C ATOM 722 CD LYS A 52 1.781 7.364 -8.103 1.00 0.00 C ATOM 723 CE LYS A 52 1.432 8.595 -7.273 1.00 0.00 C ATOM 724 NZ LYS A 52 0.334 9.385 -7.889 1.00 0.00 N ATOM 0 H LYS A 52 -1.955 5.144 -5.865 1.00 0.00 H new ATOM 0 HA LYS A 52 0.088 3.823 -7.565 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.121 6.359 -5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.604 5.477 -6.286 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.898 5.522 -8.786 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.269 6.737 -8.305 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.720 6.942 -7.745 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.939 7.661 -9.140 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.138 8.285 -6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.316 9.224 -7.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.651 10.364 -8.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.075 8.964 -8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.493 9.380 -7.259 1.00 0.00 H new ATOM 738 N TRP A 53 0.734 2.336 -5.702 1.00 0.00 N ATOM 739 CA TRP A 53 1.041 1.389 -4.648 1.00 0.00 C ATOM 740 C TRP A 53 2.461 0.847 -4.685 1.00 0.00 C ATOM 741 O TRP A 53 3.237 1.113 -5.603 1.00 0.00 O ATOM 742 CB TRP A 53 0.051 0.234 -4.763 1.00 0.00 C ATOM 743 CG TRP A 53 0.178 -0.552 -6.024 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.096 -0.176 -7.310 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.645 -1.870 -6.084 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.165 -1.227 -8.159 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.631 -2.282 -7.421 1.00 0.00 C ATOM 748 CE3 TRP A 53 1.071 -2.733 -5.100 1.00 0.00 C ATOM 749 CZ2 TRP A 53 1.040 -3.556 -7.802 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.484 -3.998 -5.463 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.466 -4.402 -6.809 1.00 0.00 C ATOM 0 H TRP A 53 0.976 2.018 -6.641 1.00 0.00 H new ATOM 0 HA TRP A 53 0.957 1.918 -3.699 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.190 -0.436 -3.914 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -0.962 0.630 -4.694 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.460 0.795 -7.612 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.033 -1.221 -9.170 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.082 -2.426 -4.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.023 -3.866 -8.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.825 -4.686 -4.704 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.794 -5.398 -7.067 1.00 0.00 H new ATOM 762 N GLY A 54 2.759 0.068 -3.657 1.00 0.00 N ATOM 763 CA GLY A 54 4.050 -0.568 -3.500 1.00 0.00 C ATOM 764 C GLY A 54 3.952 -1.705 -2.509 1.00 0.00 C ATOM 765 O GLY A 54 3.252 -1.591 -1.515 1.00 0.00 O ATOM 0 H GLY A 54 2.103 -0.140 -2.904 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.399 -0.943 -4.462 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.784 0.161 -3.157 1.00 0.00 H new ATOM 769 N PHE A 55 4.638 -2.795 -2.771 1.00 0.00 N ATOM 770 CA PHE A 55 4.627 -3.953 -1.897 1.00 0.00 C ATOM 771 C PHE A 55 5.269 -3.654 -0.543 1.00 0.00 C ATOM 772 O PHE A 55 6.011 -2.682 -0.389 1.00 0.00 O ATOM 773 CB PHE A 55 5.388 -5.104 -2.554 1.00 0.00 C ATOM 774 CG PHE A 55 4.615 -5.862 -3.595 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.270 -6.117 -3.421 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.250 -6.375 -4.717 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.567 -6.867 -4.342 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.548 -7.119 -5.647 1.00 0.00 C ATOM 779 CZ PHE A 55 3.209 -7.368 -5.458 1.00 0.00 C ATOM 0 H PHE A 55 5.223 -2.906 -3.599 1.00 0.00 H new ATOM 0 HA PHE A 55 3.584 -4.224 -1.732 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.293 -4.706 -3.013 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.704 -5.801 -1.778 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.761 -5.725 -2.553 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.304 -6.191 -4.865 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.516 -7.062 -4.190 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.051 -7.504 -6.522 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.660 -7.954 -6.180 1.00 0.00 H new ATOM 789 N CYS A 56 5.000 -4.526 0.424 1.00 0.00 N ATOM 790 CA CYS A 56 5.563 -4.401 1.758 1.00 0.00 C ATOM 791 C CYS A 56 6.734 -5.369 1.917 1.00 0.00 C ATOM 792 O CYS A 56 6.796 -6.383 1.220 1.00 0.00 O ATOM 793 CB CYS A 56 4.482 -4.657 2.819 1.00 0.00 C ATOM 794 SG CYS A 56 3.294 -3.283 2.974 1.00 0.00 S ATOM 0 H CYS A 56 4.389 -5.334 0.303 1.00 0.00 H new ATOM 0 HA CYS A 56 5.935 -3.386 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.942 -5.570 2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.961 -4.826 3.784 1.00 0.00 H new