USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 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 -122:sc= 1.22 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.139 F(o=-3.1,f=-0.14) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 174:sc= -0.189 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 167:sc= -0.034 (180deg=-0.185) 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 121:sc= 0.483 USER MOD Single : A 46 ASN : amide:sc= -0.239 K(o=-0.24,f=-5.3!) USER MOD Single : A 47 TYR OH : rot 47:sc= 1.8 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.403 1.966 -1.459 1.00 0.00 N ATOM 65 CA THR A 5 8.512 0.948 -1.979 1.00 0.00 C ATOM 66 C THR A 5 9.220 -0.081 -2.853 1.00 0.00 C ATOM 67 O THR A 5 10.284 0.163 -3.427 1.00 0.00 O ATOM 68 CB THR A 5 7.363 1.583 -2.764 1.00 0.00 C ATOM 69 OG1 THR A 5 7.800 2.734 -3.465 1.00 0.00 O ATOM 70 CG2 THR A 5 6.182 1.983 -1.904 1.00 0.00 C ATOM 0 HA THR A 5 8.120 0.420 -1.110 1.00 0.00 H new ATOM 0 HB THR A 5 7.034 0.805 -3.453 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.268 3.508 -3.186 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.408 2.426 -2.531 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.782 1.102 -1.402 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.504 2.710 -1.159 1.00 0.00 H new ATOM 78 N VAL A 6 8.563 -1.221 -2.946 1.00 0.00 N ATOM 79 CA VAL A 6 8.966 -2.357 -3.727 1.00 0.00 C ATOM 80 C VAL A 6 7.692 -2.839 -4.367 1.00 0.00 C ATOM 81 O VAL A 6 6.641 -2.454 -3.901 1.00 0.00 O ATOM 82 CB VAL A 6 9.587 -3.444 -2.813 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.028 -3.362 -1.398 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.372 -4.847 -3.340 1.00 0.00 C ATOM 0 H VAL A 6 7.687 -1.380 -2.449 1.00 0.00 H new ATOM 0 HA VAL A 6 9.727 -2.115 -4.469 1.00 0.00 H new ATOM 0 HB VAL A 6 10.658 -3.242 -2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.483 -4.137 -0.782 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.252 -2.383 -0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.948 -3.507 -1.424 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.828 -5.565 -2.659 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.303 -5.047 -3.416 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.829 -4.940 -4.325 1.00 0.00 H new ATOM 94 N GLY A 7 7.735 -3.622 -5.418 1.00 0.00 N ATOM 95 CA GLY A 7 6.477 -4.051 -6.009 1.00 0.00 C ATOM 96 C GLY A 7 5.680 -2.868 -6.529 1.00 0.00 C ATOM 97 O GLY A 7 6.260 -1.857 -6.935 1.00 0.00 O ATOM 0 H GLY A 7 8.582 -3.966 -5.870 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.674 -4.746 -6.825 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.889 -4.590 -5.266 1.00 0.00 H new ATOM 101 N GLY A 8 4.356 -2.977 -6.471 1.00 0.00 N ATOM 102 CA GLY A 8 3.480 -1.893 -6.902 1.00 0.00 C ATOM 103 C GLY A 8 3.827 -1.333 -8.270 1.00 0.00 C ATOM 104 O GLY A 8 4.325 -2.050 -9.141 1.00 0.00 O ATOM 0 H GLY A 8 3.867 -3.804 -6.130 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.451 -2.254 -6.917 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.525 -1.088 -6.168 1.00 0.00 H new ATOM 108 N ASN A 9 3.578 -0.039 -8.458 1.00 0.00 N ATOM 109 CA ASN A 9 3.896 0.612 -9.726 1.00 0.00 C ATOM 110 C ASN A 9 4.608 1.944 -9.508 1.00 0.00 C ATOM 111 O ASN A 9 5.131 2.531 -10.452 1.00 0.00 O ATOM 112 CB ASN A 9 2.655 0.782 -10.634 1.00 0.00 C ATOM 113 CG ASN A 9 1.552 1.687 -10.103 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.721 2.212 -8.916 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.547 1.904 -10.773 1.00 0.00 N flip ATOM 0 H ASN A 9 3.162 0.574 -7.757 1.00 0.00 H new ATOM 0 HA ASN A 9 4.581 -0.053 -10.251 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.986 1.173 -11.596 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.229 -0.204 -10.820 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.447 1.479 -11.695 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.188 2.510 -10.408 1.00 0.00 H new ATOM 147 N ALA A 13 8.222 5.986 -4.325 1.00 0.00 N ATOM 148 CA ALA A 13 7.394 6.811 -3.467 1.00 0.00 C ATOM 149 C ALA A 13 7.138 6.100 -2.147 1.00 0.00 C ATOM 150 O ALA A 13 7.047 4.880 -2.106 1.00 0.00 O ATOM 151 CB ALA A 13 6.083 7.140 -4.159 1.00 0.00 C ATOM 0 HA ALA A 13 7.918 7.744 -3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.471 7.760 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.285 7.680 -5.084 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.550 6.217 -4.387 1.00 0.00 H new ATOM 157 N PRO A 14 7.018 6.848 -1.047 1.00 0.00 N ATOM 158 CA PRO A 14 6.770 6.275 0.270 1.00 0.00 C ATOM 159 C PRO A 14 5.291 5.954 0.495 1.00 0.00 C ATOM 160 O PRO A 14 4.414 6.633 -0.039 1.00 0.00 O ATOM 161 CB PRO A 14 7.216 7.374 1.243 1.00 0.00 C ATOM 162 CG PRO A 14 7.521 8.595 0.421 1.00 0.00 C ATOM 163 CD PRO A 14 7.111 8.309 -1.000 1.00 0.00 C ATOM 0 HA PRO A 14 7.300 5.331 0.398 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.432 7.585 1.971 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.095 7.058 1.804 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.982 9.460 0.807 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.583 8.833 0.471 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.158 8.779 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 14 7.845 8.687 -1.712 1.00 0.00 H new ATOM 171 N CYS A 15 5.013 4.935 1.299 1.00 0.00 N ATOM 172 CA CYS A 15 3.631 4.574 1.590 1.00 0.00 C ATOM 173 C CYS A 15 3.048 5.551 2.610 1.00 0.00 C ATOM 174 O CYS A 15 3.634 5.771 3.671 1.00 0.00 O ATOM 175 CB CYS A 15 3.529 3.135 2.111 1.00 0.00 C ATOM 176 SG CYS A 15 4.071 1.872 0.907 1.00 0.00 S ATOM 0 H CYS A 15 5.714 4.352 1.755 1.00 0.00 H new ATOM 0 HA CYS A 15 3.058 4.633 0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.131 3.043 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.496 2.934 2.394 1.00 0.00 H new ATOM 181 N VAL A 16 1.915 6.151 2.272 1.00 0.00 N ATOM 182 CA VAL A 16 1.266 7.125 3.142 1.00 0.00 C ATOM 183 C VAL A 16 0.182 6.465 3.984 1.00 0.00 C ATOM 184 O VAL A 16 -0.759 5.876 3.453 1.00 0.00 O ATOM 185 CB VAL A 16 0.653 8.275 2.310 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.055 9.353 3.204 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.691 8.868 1.366 1.00 0.00 C ATOM 0 H VAL A 16 1.423 5.979 1.395 1.00 0.00 H new ATOM 0 HA VAL A 16 2.025 7.534 3.808 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.157 7.857 1.712 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.367 10.146 2.586 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.730 8.918 3.823 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.833 9.768 3.844 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.239 9.676 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.528 9.259 1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.050 8.094 0.687 1.00 0.00 H new ATOM 197 N PHE A 17 0.323 6.565 5.300 1.00 0.00 N ATOM 198 CA PHE A 17 -0.635 5.982 6.218 1.00 0.00 C ATOM 199 C PHE A 17 -1.340 7.054 7.036 1.00 0.00 C ATOM 200 O PHE A 17 -0.723 8.018 7.494 1.00 0.00 O ATOM 201 CB PHE A 17 0.058 5.004 7.161 1.00 0.00 C ATOM 202 CG PHE A 17 0.594 3.784 6.479 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.243 2.910 5.805 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.942 3.524 6.508 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.272 1.795 5.170 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.467 2.414 5.882 1.00 0.00 C ATOM 207 CZ PHE A 17 1.635 1.543 5.206 1.00 0.00 C ATOM 0 H PHE A 17 1.098 7.049 5.753 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.378 5.452 5.623 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.878 5.517 7.664 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.647 4.697 7.933 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.306 3.101 5.775 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.602 4.201 7.030 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.388 1.120 4.646 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.530 2.225 5.920 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.042 0.674 4.710 1.00 0.00 H new ATOM 217 N PRO A 18 -2.648 6.889 7.242 1.00 0.00 N ATOM 218 CA PRO A 18 -3.389 5.760 6.709 1.00 0.00 C ATOM 219 C PRO A 18 -3.894 6.014 5.298 1.00 0.00 C ATOM 220 O PRO A 18 -4.403 7.095 4.997 1.00 0.00 O ATOM 221 CB PRO A 18 -4.565 5.619 7.674 1.00 0.00 C ATOM 222 CG PRO A 18 -4.705 6.944 8.368 1.00 0.00 C ATOM 223 CD PRO A 18 -3.509 7.796 8.003 1.00 0.00 C ATOM 0 HA PRO A 18 -2.769 4.867 6.635 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.479 5.363 7.138 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.383 4.821 8.394 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.629 7.436 8.065 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.757 6.804 9.448 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.802 8.661 7.408 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.003 8.176 8.891 1.00 0.00 H new ATOM 231 N PHE A 19 -3.776 5.014 4.439 1.00 0.00 N ATOM 232 CA PHE A 19 -4.258 5.155 3.075 1.00 0.00 C ATOM 233 C PHE A 19 -5.576 4.420 2.944 1.00 0.00 C ATOM 234 O PHE A 19 -5.704 3.278 3.361 1.00 0.00 O ATOM 235 CB PHE A 19 -3.233 4.660 2.048 1.00 0.00 C ATOM 236 CG PHE A 19 -3.018 3.172 2.022 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.056 2.584 2.823 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.773 2.364 1.187 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.853 1.218 2.793 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.570 1.000 1.152 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.608 0.426 1.956 1.00 0.00 C ATOM 0 H PHE A 19 -3.358 4.110 4.657 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.410 6.213 2.862 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.552 4.982 1.057 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.278 5.145 2.249 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.457 3.199 3.479 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.529 2.807 0.556 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.102 0.770 3.426 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.164 0.382 0.495 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.447 -0.642 1.930 1.00 0.00 H new ATOM 251 N THR A 20 -6.567 5.085 2.415 1.00 0.00 N ATOM 252 CA THR A 20 -7.882 4.484 2.303 1.00 0.00 C ATOM 253 C THR A 20 -8.090 3.775 0.971 1.00 0.00 C ATOM 254 O THR A 20 -7.895 4.355 -0.098 1.00 0.00 O ATOM 255 CB THR A 20 -8.942 5.569 2.497 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.596 6.414 3.579 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.320 5.029 2.785 1.00 0.00 C ATOM 0 H THR A 20 -6.497 6.037 2.055 1.00 0.00 H new ATOM 0 HA THR A 20 -7.971 3.723 3.078 1.00 0.00 H new ATOM 0 HB THR A 20 -8.969 6.107 1.550 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.284 7.104 3.688 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.017 5.858 2.910 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.646 4.403 1.954 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.294 4.435 3.699 1.00 0.00 H new ATOM 265 N PHE A 21 -8.511 2.522 1.063 1.00 0.00 N ATOM 266 CA PHE A 21 -8.794 1.705 -0.102 1.00 0.00 C ATOM 267 C PHE A 21 -10.175 1.095 0.082 1.00 0.00 C ATOM 268 O PHE A 21 -10.521 0.721 1.195 1.00 0.00 O ATOM 269 CB PHE A 21 -7.763 0.597 -0.239 1.00 0.00 C ATOM 270 CG PHE A 21 -7.685 -0.033 -1.601 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.302 0.529 -2.710 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.991 -1.213 -1.763 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.215 -0.082 -3.945 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.896 -1.826 -2.996 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.509 -1.263 -4.092 1.00 0.00 C ATOM 0 H PHE A 21 -8.666 2.045 1.951 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.757 2.318 -1.003 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.783 1.000 0.015 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.987 -0.180 0.492 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.854 1.451 -2.606 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.512 -1.667 -0.908 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.700 0.364 -4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.341 -2.747 -3.101 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.440 -1.739 -5.059 1.00 0.00 H new ATOM 285 N LEU A 22 -10.920 0.944 -1.008 1.00 0.00 N ATOM 286 CA LEU A 22 -12.238 0.352 -1.014 1.00 0.00 C ATOM 287 C LEU A 22 -13.096 0.775 0.182 1.00 0.00 C ATOM 288 O LEU A 22 -13.892 -0.011 0.698 1.00 0.00 O ATOM 289 CB LEU A 22 -12.035 -1.135 -1.066 1.00 0.00 C ATOM 290 CG LEU A 22 -11.303 -1.653 -2.303 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.251 -0.634 -3.428 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.943 -2.161 -1.914 1.00 0.00 C ATOM 0 H LEU A 22 -10.608 1.241 -1.933 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.800 0.703 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.477 -1.440 -0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.010 -1.620 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.874 -2.487 -2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.719 -1.059 -4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.265 -0.371 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.731 0.261 -3.085 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.425 -2.529 -2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.366 -1.351 -1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.050 -2.971 -1.193 1.00 0.00 H new ATOM 304 N GLY A 23 -12.940 2.031 0.601 1.00 0.00 N ATOM 305 CA GLY A 23 -13.718 2.552 1.711 1.00 0.00 C ATOM 306 C GLY A 23 -13.075 2.362 3.076 1.00 0.00 C ATOM 307 O GLY A 23 -13.561 2.916 4.064 1.00 0.00 O ATOM 0 H GLY A 23 -12.286 2.697 0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.890 3.616 1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.694 2.068 1.713 1.00 0.00 H new ATOM 311 N ASN A 24 -12.004 1.585 3.167 1.00 0.00 N ATOM 312 CA ASN A 24 -11.363 1.352 4.446 1.00 0.00 C ATOM 313 C ASN A 24 -9.996 1.986 4.511 1.00 0.00 C ATOM 314 O ASN A 24 -9.193 1.866 3.596 1.00 0.00 O ATOM 315 CB ASN A 24 -11.259 -0.140 4.692 1.00 0.00 C ATOM 316 CG ASN A 24 -12.619 -0.788 4.778 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.322 -0.651 5.779 1.00 0.00 O ATOM 318 ND2 ASN A 24 -13.015 -1.464 3.711 1.00 0.00 N ATOM 0 H ASN A 24 -11.567 1.111 2.376 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.973 1.814 5.222 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.686 -0.602 3.888 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.712 -0.319 5.617 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.938 -1.898 3.696 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.397 -1.551 2.904 1.00 0.00 H new ATOM 325 N LYS A 25 -9.747 2.666 5.611 1.00 0.00 N ATOM 326 CA LYS A 25 -8.505 3.338 5.838 1.00 0.00 C ATOM 327 C LYS A 25 -7.478 2.347 6.347 1.00 0.00 C ATOM 328 O LYS A 25 -7.710 1.659 7.344 1.00 0.00 O ATOM 329 CB LYS A 25 -8.756 4.453 6.841 1.00 0.00 C ATOM 330 CG LYS A 25 -9.985 5.287 6.503 1.00 0.00 C ATOM 331 CD LYS A 25 -11.242 4.770 7.190 1.00 0.00 C ATOM 332 CE LYS A 25 -12.485 5.492 6.695 1.00 0.00 C ATOM 333 NZ LYS A 25 -13.733 4.924 7.274 1.00 0.00 N ATOM 0 H LYS A 25 -10.415 2.763 6.375 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.113 3.768 4.916 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.878 4.021 7.834 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.882 5.103 6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.812 6.322 6.799 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.137 5.285 5.424 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.344 3.700 7.007 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.149 4.901 8.268 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.416 6.549 6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.530 5.430 5.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.554 5.447 6.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.814 3.922 7.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.703 5.006 8.310 1.00 0.00 H new ATOM 347 N TYR A 26 -6.365 2.244 5.645 1.00 0.00 N ATOM 348 CA TYR A 26 -5.334 1.305 6.008 1.00 0.00 C ATOM 349 C TYR A 26 -4.161 2.009 6.651 1.00 0.00 C ATOM 350 O TYR A 26 -3.426 2.758 6.010 1.00 0.00 O ATOM 351 CB TYR A 26 -4.885 0.521 4.789 1.00 0.00 C ATOM 352 CG TYR A 26 -6.017 -0.180 4.068 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.125 -0.658 4.754 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.965 -0.391 2.703 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.140 -1.318 4.100 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.977 -1.048 2.045 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.061 -1.513 2.746 1.00 0.00 C ATOM 358 OH TYR A 26 -9.078 -2.164 2.086 1.00 0.00 O ATOM 0 H TYR A 26 -6.157 2.804 4.818 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.747 0.609 6.738 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.388 1.198 4.095 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.147 -0.220 5.096 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.192 -0.509 5.822 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.114 -0.033 2.143 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.995 -1.681 4.651 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.919 -1.198 0.977 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.866 -2.218 1.131 1.00 0.00 H new ATOM 368 N GLU A 27 -4.016 1.756 7.926 1.00 0.00 N ATOM 369 CA GLU A 27 -2.958 2.341 8.731 1.00 0.00 C ATOM 370 C GLU A 27 -1.680 1.528 8.618 1.00 0.00 C ATOM 371 O GLU A 27 -0.592 1.994 8.954 1.00 0.00 O ATOM 372 CB GLU A 27 -3.422 2.425 10.173 1.00 0.00 C ATOM 373 CG GLU A 27 -4.664 3.283 10.366 1.00 0.00 C ATOM 374 CD GLU A 27 -5.051 3.414 11.817 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.219 3.892 12.611 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.188 3.043 12.165 1.00 0.00 O ATOM 0 H GLU A 27 -4.632 1.132 8.447 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.739 3.344 8.365 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.626 1.419 10.539 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.614 2.829 10.783 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.486 4.274 9.949 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.494 2.847 9.809 1.00 0.00 H new ATOM 383 N SER A 28 -1.827 0.322 8.117 1.00 0.00 N ATOM 384 CA SER A 28 -0.725 -0.575 7.902 1.00 0.00 C ATOM 385 C SER A 28 -0.838 -1.114 6.488 1.00 0.00 C ATOM 386 O SER A 28 -1.738 -0.710 5.745 1.00 0.00 O ATOM 387 CB SER A 28 -0.777 -1.705 8.924 1.00 0.00 C ATOM 388 OG SER A 28 -2.105 -2.180 9.096 1.00 0.00 O ATOM 0 H SER A 28 -2.731 -0.064 7.845 1.00 0.00 H new ATOM 0 HA SER A 28 0.228 -0.061 8.024 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.134 -2.523 8.599 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.387 -1.354 9.879 1.00 0.00 H new ATOM 0 HG SER A 28 -2.110 -2.905 9.755 1.00 0.00 H new ATOM 394 N CYS A 29 0.040 -2.020 6.097 1.00 0.00 N ATOM 395 CA CYS A 29 -0.041 -2.572 4.761 1.00 0.00 C ATOM 396 C CYS A 29 -1.298 -3.418 4.615 1.00 0.00 C ATOM 397 O CYS A 29 -1.914 -3.826 5.600 1.00 0.00 O ATOM 398 CB CYS A 29 1.189 -3.407 4.432 1.00 0.00 C ATOM 399 SG CYS A 29 2.765 -2.493 4.552 1.00 0.00 S ATOM 0 H CYS A 29 0.801 -2.382 6.672 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.085 -1.740 4.058 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.225 -4.262 5.107 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.087 -3.802 3.421 1.00 0.00 H new ATOM 404 N THR A 30 -1.667 -3.674 3.382 1.00 0.00 N ATOM 405 CA THR A 30 -2.849 -4.466 3.072 1.00 0.00 C ATOM 406 C THR A 30 -2.527 -5.392 1.911 1.00 0.00 C ATOM 407 O THR A 30 -1.415 -5.387 1.398 1.00 0.00 O ATOM 408 CB THR A 30 -4.026 -3.546 2.680 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.215 -4.293 2.487 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.760 -2.779 1.401 1.00 0.00 C ATOM 0 H THR A 30 -1.161 -3.342 2.561 1.00 0.00 H new ATOM 0 HA THR A 30 -3.134 -5.045 3.951 1.00 0.00 H new ATOM 0 HB THR A 30 -4.138 -2.845 3.507 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.964 -3.681 2.328 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.618 -2.148 1.170 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.875 -2.156 1.528 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.596 -3.481 0.583 1.00 0.00 H new ATOM 418 N SER A 31 -3.506 -6.141 1.473 1.00 0.00 N ATOM 419 CA SER A 31 -3.346 -7.026 0.344 1.00 0.00 C ATOM 420 C SER A 31 -4.576 -6.878 -0.551 1.00 0.00 C ATOM 421 O SER A 31 -4.922 -7.759 -1.337 1.00 0.00 O ATOM 422 CB SER A 31 -3.150 -8.458 0.838 1.00 0.00 C ATOM 423 OG SER A 31 -4.134 -8.801 1.802 1.00 0.00 O ATOM 0 H SER A 31 -4.438 -6.156 1.888 1.00 0.00 H new ATOM 0 HA SER A 31 -2.462 -6.770 -0.240 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.204 -9.148 -0.004 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.156 -8.564 1.273 1.00 0.00 H new ATOM 0 HG SER A 31 -3.990 -9.723 2.103 1.00 0.00 H new ATOM 429 N ALA A 32 -5.229 -5.725 -0.387 1.00 0.00 N ATOM 430 CA ALA A 32 -6.443 -5.367 -1.113 1.00 0.00 C ATOM 431 C ALA A 32 -6.211 -5.170 -2.602 1.00 0.00 C ATOM 432 O ALA A 32 -5.143 -4.742 -3.030 1.00 0.00 O ATOM 433 CB ALA A 32 -7.024 -4.086 -0.507 1.00 0.00 C ATOM 0 H ALA A 32 -4.921 -5.004 0.266 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.141 -6.198 -1.013 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.932 -3.809 -1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.260 -4.255 0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.294 -3.281 -0.590 1.00 0.00 H new ATOM 439 N GLY A 33 -7.251 -5.456 -3.373 1.00 0.00 N ATOM 440 CA GLY A 33 -7.207 -5.282 -4.811 1.00 0.00 C ATOM 441 C GLY A 33 -6.275 -6.233 -5.529 1.00 0.00 C ATOM 442 O GLY A 33 -6.048 -6.077 -6.731 1.00 0.00 O ATOM 0 H GLY A 33 -8.139 -5.812 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.213 -5.408 -5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.902 -4.259 -5.031 1.00 0.00 H new ATOM 446 N ARG A 34 -5.717 -7.213 -4.827 1.00 0.00 N ATOM 447 CA ARG A 34 -4.806 -8.138 -5.480 1.00 0.00 C ATOM 448 C ARG A 34 -5.463 -9.474 -5.805 1.00 0.00 C ATOM 449 O ARG A 34 -6.682 -9.572 -5.919 1.00 0.00 O ATOM 450 CB ARG A 34 -3.568 -8.380 -4.644 1.00 0.00 C ATOM 451 CG ARG A 34 -2.943 -7.152 -4.021 1.00 0.00 C ATOM 452 CD ARG A 34 -1.578 -7.500 -3.455 1.00 0.00 C ATOM 453 NE ARG A 34 -0.799 -8.284 -4.382 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.835 -9.579 -4.478 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.544 -10.279 -3.611 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.143 -10.150 -5.434 1.00 0.00 N ATOM 0 H ARG A 34 -5.874 -7.383 -3.834 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.521 -7.662 -6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.822 -9.079 -3.847 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.820 -8.867 -5.269 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.847 -6.363 -4.767 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.587 -6.766 -3.231 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.040 -6.583 -3.212 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.701 -8.053 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.171 -7.783 -5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.060 -9.803 -2.871 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.576 -11.296 -3.681 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.405 -9.579 -6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.152 -11.165 -5.534 1.00 0.00 H new ATOM 500 N LYS A 38 0.495 -10.985 -1.885 1.00 0.00 N ATOM 501 CA LYS A 38 1.532 -10.013 -1.625 1.00 0.00 C ATOM 502 C LYS A 38 0.915 -8.830 -0.896 1.00 0.00 C ATOM 503 O LYS A 38 -0.171 -8.391 -1.250 1.00 0.00 O ATOM 504 CB LYS A 38 2.143 -9.569 -2.948 1.00 0.00 C ATOM 505 CG LYS A 38 2.732 -10.726 -3.732 1.00 0.00 C ATOM 506 CD LYS A 38 3.066 -10.364 -5.171 1.00 0.00 C ATOM 507 CE LYS A 38 3.812 -11.488 -5.875 1.00 0.00 C ATOM 508 NZ LYS A 38 3.112 -12.796 -5.738 1.00 0.00 N ATOM 0 HA LYS A 38 2.318 -10.445 -1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.379 -9.077 -3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.922 -8.831 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.636 -11.073 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.026 -11.557 -3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.147 -10.142 -5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.673 -9.459 -5.187 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.921 -11.244 -6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.817 -11.570 -5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.523 -13.481 -6.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.222 -13.149 -4.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.101 -12.673 -5.949 1.00 0.00 H new ATOM 522 N MET A 39 1.568 -8.312 0.117 1.00 0.00 N ATOM 523 CA MET A 39 1.007 -7.194 0.827 1.00 0.00 C ATOM 524 C MET A 39 1.663 -5.919 0.332 1.00 0.00 C ATOM 525 O MET A 39 2.835 -5.917 -0.029 1.00 0.00 O ATOM 526 CB MET A 39 1.176 -7.343 2.339 1.00 0.00 C ATOM 527 CG MET A 39 0.730 -8.685 2.902 1.00 0.00 C ATOM 528 SD MET A 39 1.955 -9.986 2.679 1.00 0.00 S ATOM 529 CE MET A 39 1.186 -11.320 3.592 1.00 0.00 C ATOM 0 H MET A 39 2.470 -8.640 0.461 1.00 0.00 H new ATOM 0 HA MET A 39 -0.065 -7.155 0.633 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.226 -7.190 2.590 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.612 -6.552 2.833 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.516 -8.574 3.965 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.201 -8.984 2.419 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.823 -12.204 3.551 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.050 -11.019 4.631 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.216 -11.551 3.151 1.00 0.00 H new ATOM 539 N TRP A 40 0.894 -4.847 0.278 1.00 0.00 N ATOM 540 CA TRP A 40 1.386 -3.568 -0.211 1.00 0.00 C ATOM 541 C TRP A 40 0.859 -2.407 0.629 1.00 0.00 C ATOM 542 O TRP A 40 0.212 -2.605 1.654 1.00 0.00 O ATOM 543 CB TRP A 40 0.933 -3.368 -1.660 1.00 0.00 C ATOM 544 CG TRP A 40 -0.556 -3.392 -1.801 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.382 -4.475 -1.707 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.404 -2.262 -2.004 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.685 -4.085 -1.864 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.722 -2.733 -2.045 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.173 -0.900 -2.164 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.804 -1.891 -2.233 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.250 -0.060 -2.347 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.552 -0.561 -2.381 1.00 0.00 C ATOM 0 H TRP A 40 -0.083 -4.836 0.569 1.00 0.00 H new ATOM 0 HA TRP A 40 2.474 -3.581 -0.144 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.315 -2.416 -2.029 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.367 -4.149 -2.284 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.056 -5.490 -1.534 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.496 -4.704 -1.848 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.167 -0.507 -2.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.813 -2.275 -2.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.084 1.001 -2.466 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.377 0.120 -2.528 1.00 0.00 H new ATOM 563 N CYS A 41 1.126 -1.200 0.154 1.00 0.00 N ATOM 564 CA CYS A 41 0.688 0.032 0.793 1.00 0.00 C ATOM 565 C CYS A 41 0.646 1.149 -0.246 1.00 0.00 C ATOM 566 O CYS A 41 1.521 1.231 -1.105 1.00 0.00 O ATOM 567 CB CYS A 41 1.613 0.408 1.958 1.00 0.00 C ATOM 568 SG CYS A 41 3.385 0.110 1.653 1.00 0.00 S ATOM 0 H CYS A 41 1.662 -1.046 -0.700 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.311 -0.117 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.471 1.463 2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.311 -0.156 2.840 1.00 0.00 H new ATOM 573 N ALA A 42 -0.376 1.989 -0.186 1.00 0.00 N ATOM 574 CA ALA A 42 -0.502 3.074 -1.148 1.00 0.00 C ATOM 575 C ALA A 42 0.513 4.155 -0.874 1.00 0.00 C ATOM 576 O ALA A 42 0.945 4.344 0.260 1.00 0.00 O ATOM 577 CB ALA A 42 -1.897 3.667 -1.131 1.00 0.00 C ATOM 0 H ALA A 42 -1.121 1.943 0.509 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.316 2.654 -2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.958 4.475 -1.860 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.624 2.895 -1.383 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.114 4.059 -0.137 1.00 0.00 H new ATOM 583 N THR A 43 0.884 4.866 -1.914 1.00 0.00 N ATOM 584 CA THR A 43 1.846 5.934 -1.788 1.00 0.00 C ATOM 585 C THR A 43 1.122 7.272 -1.743 1.00 0.00 C ATOM 586 O THR A 43 1.723 8.335 -1.920 1.00 0.00 O ATOM 587 CB THR A 43 2.834 5.849 -2.945 1.00 0.00 C ATOM 588 OG1 THR A 43 2.182 6.033 -4.190 1.00 0.00 O ATOM 589 CG2 THR A 43 3.534 4.510 -2.995 1.00 0.00 C ATOM 0 H THR A 43 0.532 4.722 -2.860 1.00 0.00 H new ATOM 0 HA THR A 43 2.408 5.839 -0.859 1.00 0.00 H new ATOM 0 HB THR A 43 3.563 6.640 -2.773 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.839 5.975 -4.915 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.229 4.494 -3.835 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.083 4.352 -2.067 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.796 3.718 -3.120 1.00 0.00 H new ATOM 597 N THR A 44 -0.178 7.197 -1.483 1.00 0.00 N ATOM 598 CA THR A 44 -1.030 8.368 -1.385 1.00 0.00 C ATOM 599 C THR A 44 -1.933 8.230 -0.163 1.00 0.00 C ATOM 600 O THR A 44 -2.213 7.115 0.274 1.00 0.00 O ATOM 601 CB THR A 44 -1.872 8.518 -2.659 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.683 7.374 -2.873 1.00 0.00 O ATOM 603 CG2 THR A 44 -1.039 8.709 -3.902 1.00 0.00 C ATOM 0 H THR A 44 -0.670 6.316 -1.334 1.00 0.00 H new ATOM 0 HA THR A 44 -0.413 9.260 -1.277 1.00 0.00 H new ATOM 0 HB THR A 44 -2.478 9.409 -2.493 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.626 7.640 -2.890 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.694 8.809 -4.767 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.434 9.610 -3.800 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.386 7.847 -4.039 1.00 0.00 H new ATOM 611 N ALA A 45 -2.392 9.354 0.387 1.00 0.00 N ATOM 612 CA ALA A 45 -3.273 9.330 1.557 1.00 0.00 C ATOM 613 C ALA A 45 -4.578 8.615 1.225 1.00 0.00 C ATOM 614 O ALA A 45 -5.146 7.903 2.055 1.00 0.00 O ATOM 615 CB ALA A 45 -3.548 10.740 2.057 1.00 0.00 C ATOM 0 H ALA A 45 -2.170 10.289 0.044 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.769 8.781 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.204 10.696 2.926 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.608 11.217 2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.029 11.319 1.268 1.00 0.00 H new ATOM 621 N ASN A 46 -5.031 8.786 -0.003 1.00 0.00 N ATOM 622 CA ASN A 46 -6.241 8.137 -0.466 1.00 0.00 C ATOM 623 C ASN A 46 -5.915 7.368 -1.733 1.00 0.00 C ATOM 624 O ASN A 46 -5.607 7.960 -2.772 1.00 0.00 O ATOM 625 CB ASN A 46 -7.347 9.161 -0.716 1.00 0.00 C ATOM 626 CG ASN A 46 -8.687 8.506 -0.943 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.910 7.848 -1.957 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.585 8.669 0.014 1.00 0.00 N ATOM 0 H ASN A 46 -4.575 9.373 -0.701 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.607 7.450 0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.414 9.837 0.137 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.089 9.768 -1.584 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.506 8.240 -0.073 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.356 9.224 0.839 1.00 0.00 H new ATOM 635 N TYR A 47 -5.932 6.046 -1.633 1.00 0.00 N ATOM 636 CA TYR A 47 -5.589 5.193 -2.763 1.00 0.00 C ATOM 637 C TYR A 47 -6.715 5.107 -3.784 1.00 0.00 C ATOM 638 O TYR A 47 -6.454 4.979 -4.972 1.00 0.00 O ATOM 639 CB TYR A 47 -5.230 3.788 -2.285 1.00 0.00 C ATOM 640 CG TYR A 47 -4.710 2.910 -3.397 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.482 3.160 -3.986 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.456 1.847 -3.871 1.00 0.00 C ATOM 643 CE1 TYR A 47 -3.014 2.373 -5.016 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.992 1.053 -4.898 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.776 1.316 -5.466 1.00 0.00 C ATOM 646 OH TYR A 47 -3.325 0.529 -6.493 1.00 0.00 O ATOM 0 H TYR A 47 -6.179 5.541 -0.782 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.727 5.649 -3.250 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.477 3.857 -1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.111 3.323 -1.842 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.881 3.985 -3.633 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.418 1.635 -3.429 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.056 2.583 -5.468 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.587 0.225 -5.253 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.391 0.280 -6.329 1.00 0.00 H new ATOM 656 N ASP A 48 -7.957 5.148 -3.322 1.00 0.00 N ATOM 657 CA ASP A 48 -9.107 5.052 -4.217 1.00 0.00 C ATOM 658 C ASP A 48 -9.057 6.081 -5.345 1.00 0.00 C ATOM 659 O ASP A 48 -9.489 5.809 -6.468 1.00 0.00 O ATOM 660 CB ASP A 48 -10.405 5.222 -3.434 1.00 0.00 C ATOM 661 CG ASP A 48 -10.712 4.030 -2.563 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.696 2.897 -3.082 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.994 4.224 -1.363 1.00 0.00 O ATOM 0 H ASP A 48 -8.196 5.247 -2.335 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.071 4.061 -4.669 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.337 6.115 -2.812 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.228 5.381 -4.131 1.00 0.00 H new ATOM 668 N ASP A 49 -8.558 7.268 -5.031 1.00 0.00 N ATOM 669 CA ASP A 49 -8.475 8.356 -6.002 1.00 0.00 C ATOM 670 C ASP A 49 -7.234 8.274 -6.898 1.00 0.00 C ATOM 671 O ASP A 49 -7.350 8.158 -8.118 1.00 0.00 O ATOM 672 CB ASP A 49 -8.492 9.708 -5.277 1.00 0.00 C ATOM 673 CG ASP A 49 -9.883 10.140 -4.870 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.544 9.405 -4.117 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.316 11.224 -5.307 1.00 0.00 O ATOM 0 H ASP A 49 -8.202 7.506 -4.105 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.345 8.259 -6.651 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.862 9.647 -4.390 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.056 10.468 -5.926 1.00 0.00 H new ATOM 680 N ASP A 50 -6.055 8.389 -6.296 1.00 0.00 N ATOM 681 CA ASP A 50 -4.794 8.382 -7.050 1.00 0.00 C ATOM 682 C ASP A 50 -4.417 7.008 -7.599 1.00 0.00 C ATOM 683 O ASP A 50 -3.872 6.916 -8.700 1.00 0.00 O ATOM 684 CB ASP A 50 -3.653 8.911 -6.182 1.00 0.00 C ATOM 685 CG ASP A 50 -3.720 10.408 -5.985 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.628 11.140 -6.989 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.856 10.853 -4.829 1.00 0.00 O ATOM 0 H ASP A 50 -5.940 8.489 -5.287 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.955 9.035 -7.908 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.682 8.418 -5.210 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.700 8.651 -6.643 1.00 0.00 H new ATOM 692 N ARG A 51 -4.703 5.959 -6.840 1.00 0.00 N ATOM 693 CA ARG A 51 -4.398 4.589 -7.237 1.00 0.00 C ATOM 694 C ARG A 51 -2.930 4.372 -7.596 1.00 0.00 C ATOM 695 O ARG A 51 -2.603 3.765 -8.615 1.00 0.00 O ATOM 696 CB ARG A 51 -5.325 4.157 -8.354 1.00 0.00 C ATOM 697 CG ARG A 51 -6.757 4.180 -7.891 1.00 0.00 C ATOM 698 CD ARG A 51 -7.365 2.800 -7.824 1.00 0.00 C ATOM 699 NE ARG A 51 -7.476 2.183 -9.140 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.107 1.035 -9.374 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.681 0.377 -8.374 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.175 0.558 -10.600 1.00 0.00 N ATOM 0 H ARG A 51 -5.155 6.033 -5.928 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.572 3.954 -6.368 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.203 4.819 -9.211 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.060 3.153 -8.686 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.810 4.645 -6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.345 4.800 -8.568 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.756 2.167 -7.178 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.354 2.862 -7.369 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.043 2.661 -9.930 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.638 0.751 -7.426 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.165 -0.503 -8.554 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.744 1.069 -11.371 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.659 -0.322 -10.779 1.00 0.00 H new ATOM 716 N LYS A 52 -2.056 4.806 -6.697 1.00 0.00 N ATOM 717 CA LYS A 52 -0.621 4.603 -6.845 1.00 0.00 C ATOM 718 C LYS A 52 -0.149 3.814 -5.638 1.00 0.00 C ATOM 719 O LYS A 52 -0.339 4.233 -4.497 1.00 0.00 O ATOM 720 CB LYS A 52 0.124 5.929 -7.000 1.00 0.00 C ATOM 721 CG LYS A 52 -0.134 6.584 -8.352 1.00 0.00 C ATOM 722 CD LYS A 52 0.401 8.004 -8.421 1.00 0.00 C ATOM 723 CE LYS A 52 1.921 8.021 -8.436 1.00 0.00 C ATOM 724 NZ LYS A 52 2.468 9.395 -8.602 1.00 0.00 N ATOM 0 H LYS A 52 -2.320 5.306 -5.848 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.407 4.045 -7.757 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.181 6.610 -6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.194 5.758 -6.880 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.330 5.986 -9.136 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.206 6.593 -8.549 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.021 8.495 -9.317 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.037 8.574 -7.566 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.296 7.593 -7.507 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.281 7.388 -9.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.507 9.357 -8.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.132 9.796 -9.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.147 9.994 -7.815 1.00 0.00 H new ATOM 738 N TRP A 53 0.345 2.618 -5.887 1.00 0.00 N ATOM 739 CA TRP A 53 0.710 1.717 -4.811 1.00 0.00 C ATOM 740 C TRP A 53 2.106 1.119 -4.921 1.00 0.00 C ATOM 741 O TRP A 53 2.799 1.247 -5.936 1.00 0.00 O ATOM 742 CB TRP A 53 -0.307 0.596 -4.812 1.00 0.00 C ATOM 743 CG TRP A 53 -0.251 -0.252 -6.039 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.515 0.095 -7.341 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.113 -1.609 -6.054 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.324 -0.994 -8.158 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.054 -2.063 -7.382 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.482 -2.472 -5.051 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.358 -3.377 -7.726 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.783 -3.783 -5.380 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.718 -4.224 -6.711 1.00 0.00 C ATOM 0 H TRP A 53 0.503 2.247 -6.824 1.00 0.00 H new ATOM 0 HA TRP A 53 0.718 2.297 -3.888 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.145 -0.033 -3.937 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.306 1.021 -4.718 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.826 1.075 -7.673 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.443 -1.006 -9.171 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.536 -2.135 -4.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.312 -3.715 -8.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.071 -4.475 -4.603 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.957 -5.252 -6.940 1.00 0.00 H new ATOM 762 N GLY A 54 2.472 0.424 -3.853 1.00 0.00 N ATOM 763 CA GLY A 54 3.745 -0.260 -3.753 1.00 0.00 C ATOM 764 C GLY A 54 3.678 -1.321 -2.678 1.00 0.00 C ATOM 765 O GLY A 54 2.976 -1.150 -1.694 1.00 0.00 O ATOM 0 H GLY A 54 1.885 0.321 -3.026 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.999 -0.716 -4.710 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.534 0.455 -3.521 1.00 0.00 H new ATOM 769 N PHE A 55 4.389 -2.415 -2.873 1.00 0.00 N ATOM 770 CA PHE A 55 4.413 -3.527 -1.930 1.00 0.00 C ATOM 771 C PHE A 55 4.951 -3.125 -0.559 1.00 0.00 C ATOM 772 O PHE A 55 5.595 -2.089 -0.398 1.00 0.00 O ATOM 773 CB PHE A 55 5.260 -4.666 -2.496 1.00 0.00 C ATOM 774 CG PHE A 55 4.531 -5.567 -3.449 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.151 -5.507 -3.555 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.222 -6.495 -4.208 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.473 -6.353 -4.407 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.547 -7.344 -5.062 1.00 0.00 C ATOM 779 CZ PHE A 55 3.170 -7.269 -5.162 1.00 0.00 C ATOM 0 H PHE A 55 4.973 -2.562 -3.696 1.00 0.00 H new ATOM 0 HA PHE A 55 3.382 -3.852 -1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.124 -4.241 -3.006 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.641 -5.265 -1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.600 -4.790 -2.964 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.298 -6.556 -4.132 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.397 -6.297 -4.482 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.094 -8.066 -5.651 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.641 -7.930 -5.833 1.00 0.00 H new ATOM 789 N CYS A 56 4.676 -3.979 0.416 1.00 0.00 N ATOM 790 CA CYS A 56 5.111 -3.764 1.787 1.00 0.00 C ATOM 791 C CYS A 56 6.550 -4.253 1.946 1.00 0.00 C ATOM 792 O CYS A 56 6.895 -5.336 1.470 1.00 0.00 O ATOM 793 CB CYS A 56 4.175 -4.517 2.746 1.00 0.00 C ATOM 794 SG CYS A 56 4.208 -3.929 4.473 1.00 0.00 S ATOM 0 H CYS A 56 4.146 -4.839 0.279 1.00 0.00 H new ATOM 0 HA CYS A 56 5.074 -2.701 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.155 -4.439 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.439 -5.574 2.733 1.00 0.00 H new