USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -123:sc= 1.24 USER MOD Single : A 9 ASN : amide:sc= 0.181 K(o=0.18,f=-9.8!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 173:sc= 0.0872 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 USER MOD Single : A 44 THR OG1 : rot 115:sc= 0.338 USER MOD Single : A 46 ASN : amide:sc= 0.276 K(o=0.28,f=-6.4!) USER MOD Single : A 47 TYR OH : rot 23:sc= 1.73 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.559 1.309 -1.255 1.00 0.00 N ATOM 65 CA THR A 5 8.649 0.321 -1.792 1.00 0.00 C ATOM 66 C THR A 5 9.313 -0.632 -2.775 1.00 0.00 C ATOM 67 O THR A 5 10.322 -0.320 -3.410 1.00 0.00 O ATOM 68 CB THR A 5 7.463 1.000 -2.460 1.00 0.00 C ATOM 69 OG1 THR A 5 7.874 2.178 -3.123 1.00 0.00 O ATOM 70 CG2 THR A 5 6.352 1.357 -1.501 1.00 0.00 C ATOM 0 HA THR A 5 8.310 -0.276 -0.945 1.00 0.00 H new ATOM 0 HB THR A 5 7.071 0.270 -3.168 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.369 2.942 -2.775 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.540 1.837 -2.047 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.981 0.452 -1.021 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.732 2.040 -0.742 1.00 0.00 H new ATOM 78 N VAL A 6 8.683 -1.781 -2.905 1.00 0.00 N ATOM 79 CA VAL A 6 9.075 -2.828 -3.802 1.00 0.00 C ATOM 80 C VAL A 6 7.814 -3.175 -4.539 1.00 0.00 C ATOM 81 O VAL A 6 6.758 -2.835 -4.057 1.00 0.00 O ATOM 82 CB VAL A 6 9.640 -4.045 -3.019 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.084 -4.115 -1.604 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.353 -5.362 -3.704 1.00 0.00 C ATOM 0 H VAL A 6 7.851 -2.012 -2.363 1.00 0.00 H new ATOM 0 HA VAL A 6 9.872 -2.526 -4.481 1.00 0.00 H new ATOM 0 HB VAL A 6 10.718 -3.888 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.504 -4.980 -1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.351 -3.207 -1.063 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.999 -4.208 -1.644 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.770 -6.178 -3.114 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.275 -5.496 -3.798 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.806 -5.363 -4.695 1.00 0.00 H new ATOM 94 N GLY A 7 7.869 -3.795 -5.688 1.00 0.00 N ATOM 95 CA GLY A 7 6.609 -4.072 -6.351 1.00 0.00 C ATOM 96 C GLY A 7 5.935 -2.781 -6.782 1.00 0.00 C ATOM 97 O GLY A 7 6.600 -1.755 -6.943 1.00 0.00 O ATOM 0 H GLY A 7 8.715 -4.105 -6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.781 -4.706 -7.221 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.952 -4.624 -5.679 1.00 0.00 H new ATOM 101 N GLY A 8 4.611 -2.825 -6.898 1.00 0.00 N ATOM 102 CA GLY A 8 3.827 -1.644 -7.241 1.00 0.00 C ATOM 103 C GLY A 8 4.399 -0.807 -8.370 1.00 0.00 C ATOM 104 O GLY A 8 4.897 -1.335 -9.370 1.00 0.00 O ATOM 0 H GLY A 8 4.057 -3.670 -6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.821 -1.960 -7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.733 -1.017 -6.354 1.00 0.00 H new ATOM 108 N ASN A 9 4.325 0.503 -8.192 1.00 0.00 N ATOM 109 CA ASN A 9 4.825 1.461 -9.149 1.00 0.00 C ATOM 110 C ASN A 9 5.452 2.620 -8.381 1.00 0.00 C ATOM 111 O ASN A 9 6.524 2.471 -7.792 1.00 0.00 O ATOM 112 CB ASN A 9 3.690 1.936 -10.089 1.00 0.00 C ATOM 113 CG ASN A 9 2.393 2.322 -9.367 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.273 2.191 -8.152 1.00 0.00 O ATOM 115 ND2 ASN A 9 1.415 2.805 -10.111 1.00 0.00 N ATOM 0 H ASN A 9 3.909 0.930 -7.365 1.00 0.00 H new ATOM 0 HA ASN A 9 5.584 1.004 -9.784 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.043 2.794 -10.661 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.472 1.144 -10.805 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.533 3.080 -9.678 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.541 2.903 -11.118 1.00 0.00 H new ATOM 147 N ALA A 13 8.129 5.278 -4.192 1.00 0.00 N ATOM 148 CA ALA A 13 7.721 6.245 -3.177 1.00 0.00 C ATOM 149 C ALA A 13 7.311 5.539 -1.882 1.00 0.00 C ATOM 150 O ALA A 13 6.866 4.393 -1.913 1.00 0.00 O ATOM 151 CB ALA A 13 6.569 7.101 -3.695 1.00 0.00 C ATOM 0 HA ALA A 13 8.573 6.890 -2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.275 7.818 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.887 7.637 -4.589 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.721 6.461 -3.938 1.00 0.00 H new ATOM 157 N PRO A 14 7.450 6.219 -0.731 1.00 0.00 N ATOM 158 CA PRO A 14 7.089 5.657 0.580 1.00 0.00 C ATOM 159 C PRO A 14 5.584 5.444 0.726 1.00 0.00 C ATOM 160 O PRO A 14 4.784 6.194 0.164 1.00 0.00 O ATOM 161 CB PRO A 14 7.555 6.717 1.586 1.00 0.00 C ATOM 162 CG PRO A 14 8.400 7.678 0.815 1.00 0.00 C ATOM 163 CD PRO A 14 7.959 7.591 -0.617 1.00 0.00 C ATOM 0 HA PRO A 14 7.546 4.679 0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.704 7.224 2.040 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.124 6.261 2.397 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.278 8.692 1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.456 7.427 0.910 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.188 8.326 -0.846 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.786 7.772 -1.304 1.00 0.00 H new ATOM 171 N CYS A 15 5.200 4.432 1.491 1.00 0.00 N ATOM 172 CA CYS A 15 3.788 4.149 1.706 1.00 0.00 C ATOM 173 C CYS A 15 3.206 5.098 2.749 1.00 0.00 C ATOM 174 O CYS A 15 3.693 5.161 3.879 1.00 0.00 O ATOM 175 CB CYS A 15 3.585 2.692 2.140 1.00 0.00 C ATOM 176 SG CYS A 15 4.002 1.485 0.842 1.00 0.00 S ATOM 0 H CYS A 15 5.840 3.798 1.969 1.00 0.00 H new ATOM 0 HA CYS A 15 3.263 4.303 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.197 2.494 3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.546 2.551 2.437 1.00 0.00 H new ATOM 181 N VAL A 16 2.170 5.835 2.358 1.00 0.00 N ATOM 182 CA VAL A 16 1.514 6.788 3.246 1.00 0.00 C ATOM 183 C VAL A 16 0.510 6.086 4.153 1.00 0.00 C ATOM 184 O VAL A 16 -0.444 5.464 3.683 1.00 0.00 O ATOM 185 CB VAL A 16 0.794 7.891 2.434 1.00 0.00 C ATOM 186 CG1 VAL A 16 -0.017 8.817 3.328 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.795 8.695 1.622 1.00 0.00 C ATOM 0 H VAL A 16 1.764 5.789 1.423 1.00 0.00 H new ATOM 0 HA VAL A 16 2.286 7.247 3.863 1.00 0.00 H new ATOM 0 HB VAL A 16 0.101 7.393 1.756 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.506 9.576 2.717 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.772 8.239 3.861 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.645 9.300 4.047 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.270 9.466 1.058 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.515 9.163 2.293 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.319 8.033 0.932 1.00 0.00 H new ATOM 197 N PHE A 17 0.730 6.188 5.453 1.00 0.00 N ATOM 198 CA PHE A 17 -0.147 5.575 6.422 1.00 0.00 C ATOM 199 C PHE A 17 -0.751 6.622 7.338 1.00 0.00 C ATOM 200 O PHE A 17 -0.058 7.519 7.817 1.00 0.00 O ATOM 201 CB PHE A 17 0.616 4.566 7.268 1.00 0.00 C ATOM 202 CG PHE A 17 1.035 3.328 6.532 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.102 2.438 6.027 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.374 3.054 6.363 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.511 1.293 5.366 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.794 1.916 5.702 1.00 0.00 C ATOM 207 CZ PHE A 17 1.862 1.027 5.200 1.00 0.00 C ATOM 0 H PHE A 17 1.517 6.695 5.859 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.943 5.069 5.875 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.504 5.050 7.675 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.006 4.277 8.115 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.952 2.639 6.150 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.109 3.741 6.754 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.225 0.604 4.978 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.849 1.721 5.578 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.183 0.134 4.684 1.00 0.00 H new ATOM 217 N PRO A 18 -2.058 6.520 7.601 1.00 0.00 N ATOM 218 CA PRO A 18 -2.904 5.469 7.052 1.00 0.00 C ATOM 219 C PRO A 18 -3.487 5.847 5.696 1.00 0.00 C ATOM 220 O PRO A 18 -4.051 6.935 5.539 1.00 0.00 O ATOM 221 CB PRO A 18 -4.032 5.346 8.085 1.00 0.00 C ATOM 222 CG PRO A 18 -3.847 6.479 9.056 1.00 0.00 C ATOM 223 CD PRO A 18 -2.829 7.416 8.456 1.00 0.00 C ATOM 0 HA PRO A 18 -2.347 4.547 6.886 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.008 5.404 7.603 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.986 4.385 8.597 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.791 6.996 9.229 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.506 6.107 10.022 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.299 8.219 7.887 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.208 7.887 9.219 1.00 0.00 H new ATOM 231 N PHE A 19 -3.396 4.947 4.730 1.00 0.00 N ATOM 232 CA PHE A 19 -3.973 5.231 3.425 1.00 0.00 C ATOM 233 C PHE A 19 -5.391 4.708 3.392 1.00 0.00 C ATOM 234 O PHE A 19 -5.942 4.344 4.424 1.00 0.00 O ATOM 235 CB PHE A 19 -3.142 4.679 2.252 1.00 0.00 C ATOM 236 CG PHE A 19 -2.886 3.198 2.249 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.956 2.632 3.098 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.560 2.378 1.360 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.702 1.274 3.063 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.315 1.020 1.319 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.382 0.466 2.172 1.00 0.00 C ATOM 0 H PHE A 19 -2.942 4.038 4.818 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.971 6.312 3.289 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.649 4.939 1.323 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.180 5.191 2.245 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.421 3.257 3.797 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.289 2.807 0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.972 0.844 3.732 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.851 0.393 0.622 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.184 -0.595 2.143 1.00 0.00 H new ATOM 251 N THR A 20 -6.008 4.697 2.235 1.00 0.00 N ATOM 252 CA THR A 20 -7.376 4.233 2.151 1.00 0.00 C ATOM 253 C THR A 20 -7.640 3.500 0.848 1.00 0.00 C ATOM 254 O THR A 20 -7.410 4.028 -0.240 1.00 0.00 O ATOM 255 CB THR A 20 -8.333 5.422 2.305 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.201 6.008 3.590 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.792 5.065 2.111 1.00 0.00 C ATOM 0 H THR A 20 -5.596 4.998 1.352 1.00 0.00 H new ATOM 0 HA THR A 20 -7.547 3.524 2.961 1.00 0.00 H new ATOM 0 HB THR A 20 -8.046 6.118 1.516 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.818 6.765 3.669 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.405 5.958 2.236 1.00 0.00 H new ATOM 0 HG22 THR A 20 -9.938 4.662 1.109 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.085 4.318 2.849 1.00 0.00 H new ATOM 265 N PHE A 21 -8.140 2.284 0.981 1.00 0.00 N ATOM 266 CA PHE A 21 -8.469 1.464 -0.167 1.00 0.00 C ATOM 267 C PHE A 21 -9.861 0.892 0.042 1.00 0.00 C ATOM 268 O PHE A 21 -10.198 0.515 1.158 1.00 0.00 O ATOM 269 CB PHE A 21 -7.461 0.337 -0.304 1.00 0.00 C ATOM 270 CG PHE A 21 -7.384 -0.298 -1.663 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.932 0.299 -2.784 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.763 -1.518 -1.809 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.858 -0.316 -4.017 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.684 -2.140 -3.037 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.229 -1.540 -4.147 1.00 0.00 C ATOM 0 H PHE A 21 -8.327 1.842 1.881 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.442 2.063 -1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.474 0.721 -0.045 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.704 -0.435 0.426 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.423 1.257 -2.693 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.329 -1.998 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.293 0.160 -4.883 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.194 -3.098 -3.127 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.166 -2.021 -5.112 1.00 0.00 H new ATOM 285 N LEU A 22 -10.619 0.780 -1.038 1.00 0.00 N ATOM 286 CA LEU A 22 -11.952 0.227 -1.048 1.00 0.00 C ATOM 287 C LEU A 22 -12.789 0.629 0.173 1.00 0.00 C ATOM 288 O LEU A 22 -13.576 -0.168 0.686 1.00 0.00 O ATOM 289 CB LEU A 22 -11.794 -1.265 -1.158 1.00 0.00 C ATOM 290 CG LEU A 22 -11.054 -1.770 -2.398 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.942 -0.723 -3.489 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.723 -2.330 -1.993 1.00 0.00 C ATOM 0 H LEU A 22 -10.306 1.084 -1.960 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.511 0.628 -1.893 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.266 -1.621 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.785 -1.718 -1.141 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.644 -2.570 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.407 -1.142 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.940 -0.415 -3.802 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.398 0.142 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.196 -2.690 -2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.132 -1.552 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.872 -3.156 -1.298 1.00 0.00 H new ATOM 304 N GLY A 23 -12.631 1.879 0.610 1.00 0.00 N ATOM 305 CA GLY A 23 -13.398 2.385 1.737 1.00 0.00 C ATOM 306 C GLY A 23 -12.773 2.152 3.108 1.00 0.00 C ATOM 307 O GLY A 23 -13.302 2.636 4.108 1.00 0.00 O ATOM 0 H GLY A 23 -11.982 2.552 0.201 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.548 3.456 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.384 1.921 1.722 1.00 0.00 H new ATOM 311 N ASN A 24 -11.677 1.408 3.185 1.00 0.00 N ATOM 312 CA ASN A 24 -11.055 1.132 4.469 1.00 0.00 C ATOM 313 C ASN A 24 -9.702 1.808 4.603 1.00 0.00 C ATOM 314 O ASN A 24 -8.888 1.774 3.680 1.00 0.00 O ATOM 315 CB ASN A 24 -10.873 -0.372 4.621 1.00 0.00 C ATOM 316 CG ASN A 24 -12.175 -1.131 4.503 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.053 -1.032 5.357 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.310 -1.887 3.424 1.00 0.00 N ATOM 0 H ASN A 24 -11.206 0.990 2.382 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.707 1.527 5.248 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.179 -0.729 3.860 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.420 -0.583 5.590 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.169 -2.417 3.277 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.555 -1.940 2.740 1.00 0.00 H new ATOM 325 N LYS A 25 -9.453 2.405 5.763 1.00 0.00 N ATOM 326 CA LYS A 25 -8.203 3.059 6.037 1.00 0.00 C ATOM 327 C LYS A 25 -7.151 2.019 6.395 1.00 0.00 C ATOM 328 O LYS A 25 -7.385 1.177 7.262 1.00 0.00 O ATOM 329 CB LYS A 25 -8.417 4.006 7.200 1.00 0.00 C ATOM 330 CG LYS A 25 -9.450 5.086 6.932 1.00 0.00 C ATOM 331 CD LYS A 25 -9.696 5.907 8.181 1.00 0.00 C ATOM 332 CE LYS A 25 -10.524 7.150 7.890 1.00 0.00 C ATOM 333 NZ LYS A 25 -10.667 8.015 9.091 1.00 0.00 N ATOM 0 H LYS A 25 -10.120 2.443 6.533 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.859 3.612 5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.726 3.430 8.073 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.467 4.479 7.450 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.106 5.734 6.126 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.383 4.631 6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.209 5.295 8.923 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.741 6.201 8.616 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.055 7.719 7.087 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.512 6.854 7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.237 8.851 8.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.137 7.481 9.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.726 8.319 9.414 1.00 0.00 H new ATOM 347 N TYR A 26 -6.006 2.049 5.733 1.00 0.00 N ATOM 348 CA TYR A 26 -4.978 1.076 6.011 1.00 0.00 C ATOM 349 C TYR A 26 -3.789 1.716 6.696 1.00 0.00 C ATOM 350 O TYR A 26 -3.060 2.516 6.112 1.00 0.00 O ATOM 351 CB TYR A 26 -4.560 0.376 4.730 1.00 0.00 C ATOM 352 CG TYR A 26 -5.697 -0.336 4.029 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.809 -0.785 4.726 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.645 -0.579 2.673 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.830 -1.450 4.086 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.659 -1.238 2.029 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.751 -1.674 2.735 1.00 0.00 C ATOM 358 OH TYR A 26 -8.771 -2.333 2.085 1.00 0.00 O ATOM 0 H TYR A 26 -5.772 2.729 5.010 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.385 0.331 6.695 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.127 1.110 4.050 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.777 -0.346 4.960 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.875 -0.610 5.790 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.788 -0.243 2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.688 -1.793 4.644 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.598 -1.414 0.965 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.557 -2.407 1.132 1.00 0.00 H new ATOM 368 N GLU A 27 -3.614 1.348 7.948 1.00 0.00 N ATOM 369 CA GLU A 27 -2.532 1.856 8.773 1.00 0.00 C ATOM 370 C GLU A 27 -1.309 0.953 8.667 1.00 0.00 C ATOM 371 O GLU A 27 -0.207 1.306 9.095 1.00 0.00 O ATOM 372 CB GLU A 27 -3.013 1.948 10.213 1.00 0.00 C ATOM 373 CG GLU A 27 -4.297 2.742 10.369 1.00 0.00 C ATOM 374 CD GLU A 27 -4.729 2.873 11.806 1.00 0.00 C ATOM 375 OE1 GLU A 27 -3.985 3.487 12.592 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.807 2.357 12.151 1.00 0.00 O ATOM 0 H GLU A 27 -4.221 0.683 8.427 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.241 2.847 8.425 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.167 0.942 10.602 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.234 2.408 10.820 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.159 3.736 9.944 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.090 2.259 9.798 1.00 0.00 H new ATOM 383 N SER A 28 -1.522 -0.209 8.080 1.00 0.00 N ATOM 384 CA SER A 28 -0.484 -1.184 7.870 1.00 0.00 C ATOM 385 C SER A 28 -0.584 -1.681 6.440 1.00 0.00 C ATOM 386 O SER A 28 -1.477 -1.251 5.704 1.00 0.00 O ATOM 387 CB SER A 28 -0.670 -2.331 8.854 1.00 0.00 C ATOM 388 OG SER A 28 -2.045 -2.670 8.982 1.00 0.00 O ATOM 0 H SER A 28 -2.436 -0.501 7.733 1.00 0.00 H new ATOM 0 HA SER A 28 0.501 -0.747 8.033 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.107 -3.201 8.516 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.268 -2.050 9.827 1.00 0.00 H new ATOM 0 HG SER A 28 -2.142 -3.410 9.617 1.00 0.00 H new ATOM 394 N CYS A 29 0.303 -2.576 6.031 1.00 0.00 N ATOM 395 CA CYS A 29 0.233 -3.093 4.681 1.00 0.00 C ATOM 396 C CYS A 29 -1.040 -3.901 4.514 1.00 0.00 C ATOM 397 O CYS A 29 -1.612 -4.402 5.481 1.00 0.00 O ATOM 398 CB CYS A 29 1.443 -3.948 4.335 1.00 0.00 C ATOM 399 SG CYS A 29 3.046 -3.092 4.535 1.00 0.00 S ATOM 0 H CYS A 29 1.061 -2.950 6.602 1.00 0.00 H new ATOM 0 HA CYS A 29 0.228 -2.245 3.996 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.438 -4.838 4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.351 -4.287 3.303 1.00 0.00 H new ATOM 404 N THR A 30 -1.474 -4.008 3.288 1.00 0.00 N ATOM 405 CA THR A 30 -2.686 -4.733 2.965 1.00 0.00 C ATOM 406 C THR A 30 -2.435 -5.678 1.807 1.00 0.00 C ATOM 407 O THR A 30 -1.372 -5.664 1.196 1.00 0.00 O ATOM 408 CB THR A 30 -3.804 -3.745 2.576 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.038 -4.414 2.375 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.482 -2.985 1.302 1.00 0.00 C ATOM 0 H THR A 30 -1.003 -3.598 2.481 1.00 0.00 H new ATOM 0 HA THR A 30 -2.992 -5.305 3.841 1.00 0.00 H new ATOM 0 HB THR A 30 -3.881 -3.046 3.409 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.750 -3.754 2.240 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.299 -2.302 1.069 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.562 -2.417 1.440 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.353 -3.690 0.481 1.00 0.00 H new ATOM 418 N SER A 31 -3.440 -6.453 1.487 1.00 0.00 N ATOM 419 CA SER A 31 -3.378 -7.364 0.376 1.00 0.00 C ATOM 420 C SER A 31 -4.615 -7.133 -0.484 1.00 0.00 C ATOM 421 O SER A 31 -4.975 -7.955 -1.329 1.00 0.00 O ATOM 422 CB SER A 31 -3.282 -8.800 0.882 1.00 0.00 C ATOM 423 OG SER A 31 -4.174 -9.019 1.963 1.00 0.00 O ATOM 0 H SER A 31 -4.326 -6.469 1.992 1.00 0.00 H new ATOM 0 HA SER A 31 -2.489 -7.189 -0.230 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.511 -9.491 0.071 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.261 -9.010 1.200 1.00 0.00 H new ATOM 0 HG SER A 31 -4.096 -9.947 2.269 1.00 0.00 H new ATOM 429 N ALA A 32 -5.256 -5.981 -0.232 1.00 0.00 N ATOM 430 CA ALA A 32 -6.466 -5.558 -0.932 1.00 0.00 C ATOM 431 C ALA A 32 -6.237 -5.437 -2.423 1.00 0.00 C ATOM 432 O ALA A 32 -5.185 -4.980 -2.862 1.00 0.00 O ATOM 433 CB ALA A 32 -6.946 -4.214 -0.383 1.00 0.00 C ATOM 0 H ALA A 32 -4.940 -5.314 0.472 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.226 -6.322 -0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.849 -3.907 -0.911 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.163 -4.312 0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.168 -3.464 -0.527 1.00 0.00 H new ATOM 439 N GLY A 33 -7.230 -5.848 -3.197 1.00 0.00 N ATOM 440 CA GLY A 33 -7.128 -5.783 -4.640 1.00 0.00 C ATOM 441 C GLY A 33 -6.226 -6.861 -5.199 1.00 0.00 C ATOM 442 O GLY A 33 -6.187 -7.073 -6.411 1.00 0.00 O ATOM 0 H GLY A 33 -8.110 -6.228 -2.849 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.122 -5.880 -5.077 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.746 -4.805 -4.932 1.00 0.00 H new ATOM 446 N ARG A 34 -5.499 -7.541 -4.320 1.00 0.00 N ATOM 447 CA ARG A 34 -4.601 -8.594 -4.736 1.00 0.00 C ATOM 448 C ARG A 34 -5.203 -9.963 -4.451 1.00 0.00 C ATOM 449 O ARG A 34 -5.550 -10.702 -5.373 1.00 0.00 O ATOM 450 CB ARG A 34 -3.258 -8.478 -4.011 1.00 0.00 C ATOM 451 CG ARG A 34 -2.490 -7.194 -4.296 1.00 0.00 C ATOM 452 CD ARG A 34 -0.990 -7.434 -4.232 1.00 0.00 C ATOM 453 NE ARG A 34 -0.574 -8.502 -5.136 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.457 -8.366 -6.459 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.645 -7.182 -7.036 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.143 -9.420 -7.200 1.00 0.00 N ATOM 0 H ARG A 34 -5.519 -7.376 -3.314 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.443 -8.487 -5.809 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.433 -8.550 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.635 -9.328 -4.291 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.760 -6.815 -5.282 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.771 -6.429 -3.572 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.463 -6.515 -4.488 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.706 -7.690 -3.211 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.358 -9.413 -4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.881 -6.369 -6.467 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.554 -7.087 -8.047 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.007 -10.327 -6.759 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.052 -9.324 -8.211 1.00 0.00 H new ATOM 500 N LYS A 38 1.174 -11.667 -2.136 1.00 0.00 N ATOM 501 CA LYS A 38 2.007 -10.516 -1.814 1.00 0.00 C ATOM 502 C LYS A 38 1.203 -9.344 -1.268 1.00 0.00 C ATOM 503 O LYS A 38 0.206 -8.929 -1.862 1.00 0.00 O ATOM 504 CB LYS A 38 2.751 -10.052 -3.065 1.00 0.00 C ATOM 505 CG LYS A 38 3.401 -11.181 -3.846 1.00 0.00 C ATOM 506 CD LYS A 38 2.469 -11.781 -4.884 1.00 0.00 C ATOM 507 CE LYS A 38 3.104 -12.981 -5.570 1.00 0.00 C ATOM 508 NZ LYS A 38 2.164 -13.640 -6.514 1.00 0.00 N ATOM 0 HA LYS A 38 2.703 -10.838 -1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.054 -9.526 -3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.519 -9.335 -2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.298 -10.807 -4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.720 -11.961 -3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.537 -12.083 -4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.216 -11.026 -5.628 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.996 -12.661 -6.109 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.427 -13.700 -4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.634 -14.453 -6.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.324 -13.968 -5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.875 -12.961 -7.247 1.00 0.00 H new ATOM 522 N MET A 39 1.659 -8.789 -0.154 1.00 0.00 N ATOM 523 CA MET A 39 1.004 -7.650 0.450 1.00 0.00 C ATOM 524 C MET A 39 1.668 -6.370 -0.045 1.00 0.00 C ATOM 525 O MET A 39 2.822 -6.386 -0.469 1.00 0.00 O ATOM 526 CB MET A 39 1.072 -7.727 1.978 1.00 0.00 C ATOM 527 CG MET A 39 0.565 -9.040 2.563 1.00 0.00 C ATOM 528 SD MET A 39 1.765 -10.379 2.418 1.00 0.00 S ATOM 529 CE MET A 39 0.842 -11.741 3.119 1.00 0.00 C ATOM 0 H MET A 39 2.485 -9.115 0.348 1.00 0.00 H new ATOM 0 HA MET A 39 -0.047 -7.652 0.162 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.105 -7.578 2.292 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.490 -6.907 2.398 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.317 -8.893 3.614 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.356 -9.327 2.056 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.453 -12.643 3.099 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.574 -11.507 4.149 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.065 -11.904 2.536 1.00 0.00 H new ATOM 539 N TRP A 40 0.941 -5.270 -0.003 1.00 0.00 N ATOM 540 CA TRP A 40 1.458 -3.993 -0.469 1.00 0.00 C ATOM 541 C TRP A 40 0.961 -2.845 0.414 1.00 0.00 C ATOM 542 O TRP A 40 0.366 -3.067 1.467 1.00 0.00 O ATOM 543 CB TRP A 40 1.001 -3.753 -1.913 1.00 0.00 C ATOM 544 CG TRP A 40 -0.491 -3.714 -2.051 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.368 -4.761 -1.999 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.282 -2.542 -2.217 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.652 -4.301 -2.142 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.622 -2.942 -2.270 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.982 -1.193 -2.325 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.657 -2.038 -2.426 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.012 -0.293 -2.479 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.334 -0.719 -2.526 1.00 0.00 C ATOM 0 H TRP A 40 -0.015 -5.233 0.351 1.00 0.00 H new ATOM 0 HA TRP A 40 2.546 -4.024 -0.419 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.419 -2.812 -2.270 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.400 -4.541 -2.551 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.091 -5.796 -1.865 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.492 -4.880 -2.151 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.043 -0.854 -2.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.685 -2.367 -2.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.789 0.760 -2.565 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.121 0.011 -2.644 1.00 0.00 H new ATOM 563 N CYS A 41 1.185 -1.624 -0.046 1.00 0.00 N ATOM 564 CA CYS A 41 0.744 -0.418 0.648 1.00 0.00 C ATOM 565 C CYS A 41 0.737 0.755 -0.331 1.00 0.00 C ATOM 566 O CYS A 41 1.582 0.825 -1.221 1.00 0.00 O ATOM 567 CB CYS A 41 1.625 -0.114 1.868 1.00 0.00 C ATOM 568 SG CYS A 41 3.416 -0.306 1.593 1.00 0.00 S ATOM 0 H CYS A 41 1.681 -1.438 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.267 -0.580 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.430 0.908 2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.326 -0.770 2.686 1.00 0.00 H new ATOM 573 N ALA A 42 -0.227 1.656 -0.194 1.00 0.00 N ATOM 574 CA ALA A 42 -0.319 2.792 -1.099 1.00 0.00 C ATOM 575 C ALA A 42 0.718 3.837 -0.759 1.00 0.00 C ATOM 576 O ALA A 42 1.152 3.946 0.385 1.00 0.00 O ATOM 577 CB ALA A 42 -1.702 3.409 -1.048 1.00 0.00 C ATOM 0 H ALA A 42 -0.948 1.623 0.527 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.132 2.427 -2.109 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.748 4.256 -1.732 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.443 2.665 -1.341 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.911 3.750 -0.034 1.00 0.00 H new ATOM 583 N THR A 43 1.101 4.606 -1.756 1.00 0.00 N ATOM 584 CA THR A 43 2.082 5.654 -1.574 1.00 0.00 C ATOM 585 C THR A 43 1.384 7.007 -1.513 1.00 0.00 C ATOM 586 O THR A 43 2.022 8.063 -1.495 1.00 0.00 O ATOM 587 CB THR A 43 3.098 5.586 -2.708 1.00 0.00 C ATOM 588 OG1 THR A 43 2.496 5.911 -3.952 1.00 0.00 O ATOM 589 CG2 THR A 43 3.701 4.204 -2.838 1.00 0.00 C ATOM 0 H THR A 43 0.744 4.524 -2.708 1.00 0.00 H new ATOM 0 HA THR A 43 2.615 5.519 -0.633 1.00 0.00 H new ATOM 0 HB THR A 43 3.878 6.307 -2.462 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.168 5.862 -4.663 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.420 4.196 -3.657 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.206 3.939 -1.909 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.912 3.480 -3.041 1.00 0.00 H new ATOM 597 N THR A 44 0.058 6.946 -1.464 1.00 0.00 N ATOM 598 CA THR A 44 -0.786 8.126 -1.379 1.00 0.00 C ATOM 599 C THR A 44 -1.823 7.914 -0.286 1.00 0.00 C ATOM 600 O THR A 44 -2.172 6.771 0.019 1.00 0.00 O ATOM 601 CB THR A 44 -1.475 8.386 -2.727 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.177 7.236 -3.179 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.510 8.779 -3.818 1.00 0.00 C ATOM 0 H THR A 44 -0.462 6.069 -1.482 1.00 0.00 H new ATOM 0 HA THR A 44 -0.175 8.996 -1.137 1.00 0.00 H new ATOM 0 HB THR A 44 -2.160 9.213 -2.538 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.138 7.425 -3.195 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.058 8.949 -4.745 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.010 9.693 -3.532 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.216 7.980 -3.967 1.00 0.00 H new ATOM 611 N ALA A 45 -2.315 8.997 0.309 1.00 0.00 N ATOM 612 CA ALA A 45 -3.316 8.883 1.369 1.00 0.00 C ATOM 613 C ALA A 45 -4.582 8.216 0.837 1.00 0.00 C ATOM 614 O ALA A 45 -5.170 7.363 1.496 1.00 0.00 O ATOM 615 CB ALA A 45 -3.632 10.241 1.976 1.00 0.00 C ATOM 0 H ALA A 45 -2.042 9.953 0.080 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.903 8.257 2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.379 10.124 2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.724 10.670 2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.019 10.904 1.202 1.00 0.00 H new ATOM 621 N ASN A 46 -4.970 8.579 -0.377 1.00 0.00 N ATOM 622 CA ASN A 46 -6.131 7.982 -1.014 1.00 0.00 C ATOM 623 C ASN A 46 -5.658 7.190 -2.216 1.00 0.00 C ATOM 624 O ASN A 46 -5.196 7.764 -3.204 1.00 0.00 O ATOM 625 CB ASN A 46 -7.155 9.035 -1.443 1.00 0.00 C ATOM 626 CG ASN A 46 -8.432 8.418 -1.966 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.436 7.728 -2.983 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.524 8.642 -1.258 1.00 0.00 N ATOM 0 H ASN A 46 -4.496 9.285 -0.940 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.630 7.331 -0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.387 9.679 -0.595 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.718 9.669 -2.215 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.413 8.236 -1.550 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.478 9.221 -0.419 1.00 0.00 H new ATOM 635 N TYR A 47 -5.737 5.876 -2.111 1.00 0.00 N ATOM 636 CA TYR A 47 -5.284 5.000 -3.180 1.00 0.00 C ATOM 637 C TYR A 47 -6.344 4.825 -4.260 1.00 0.00 C ATOM 638 O TYR A 47 -6.013 4.644 -5.421 1.00 0.00 O ATOM 639 CB TYR A 47 -4.866 3.635 -2.622 1.00 0.00 C ATOM 640 CG TYR A 47 -4.357 2.688 -3.681 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.045 2.751 -4.117 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.192 1.751 -4.262 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.583 1.902 -5.096 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.735 0.903 -5.246 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.434 0.980 -5.657 1.00 0.00 C ATOM 646 OH TYR A 47 -2.986 0.139 -6.643 1.00 0.00 O ATOM 0 H TYR A 47 -6.111 5.390 -1.296 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.418 5.475 -3.640 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.090 3.780 -1.870 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.718 3.180 -2.117 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.374 3.477 -3.682 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.220 1.683 -3.938 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.555 1.960 -5.423 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.402 0.180 -5.691 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.011 0.058 -6.586 1.00 0.00 H new ATOM 656 N ASP A 48 -7.609 4.874 -3.875 1.00 0.00 N ATOM 657 CA ASP A 48 -8.710 4.711 -4.820 1.00 0.00 C ATOM 658 C ASP A 48 -8.597 5.673 -6.008 1.00 0.00 C ATOM 659 O ASP A 48 -8.934 5.320 -7.140 1.00 0.00 O ATOM 660 CB ASP A 48 -10.045 4.914 -4.102 1.00 0.00 C ATOM 661 CG ASP A 48 -10.439 3.723 -3.257 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.728 2.698 -3.298 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.473 3.803 -2.562 1.00 0.00 O ATOM 0 H ASP A 48 -7.903 5.026 -2.910 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.658 3.697 -5.217 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.982 5.799 -3.469 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.824 5.105 -4.840 1.00 0.00 H new ATOM 668 N ASP A 49 -8.135 6.887 -5.738 1.00 0.00 N ATOM 669 CA ASP A 49 -7.987 7.909 -6.772 1.00 0.00 C ATOM 670 C ASP A 49 -6.651 7.813 -7.512 1.00 0.00 C ATOM 671 O ASP A 49 -6.616 7.544 -8.712 1.00 0.00 O ATOM 672 CB ASP A 49 -8.129 9.310 -6.162 1.00 0.00 C ATOM 673 CG ASP A 49 -9.557 9.801 -6.155 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.428 9.093 -5.622 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.808 10.902 -6.683 1.00 0.00 O ATOM 0 H ASP A 49 -7.854 7.192 -4.806 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.781 7.733 -7.498 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.749 9.297 -5.141 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.511 10.011 -6.724 1.00 0.00 H new ATOM 680 N ASP A 50 -5.563 8.084 -6.797 1.00 0.00 N ATOM 681 CA ASP A 50 -4.218 8.086 -7.387 1.00 0.00 C ATOM 682 C ASP A 50 -3.743 6.698 -7.810 1.00 0.00 C ATOM 683 O ASP A 50 -2.970 6.576 -8.764 1.00 0.00 O ATOM 684 CB ASP A 50 -3.215 8.705 -6.408 1.00 0.00 C ATOM 685 CG ASP A 50 -3.411 10.197 -6.247 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.218 10.776 -7.003 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.753 10.792 -5.374 1.00 0.00 O ATOM 0 H ASP A 50 -5.582 8.307 -5.802 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.277 8.688 -8.294 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.314 8.221 -5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.202 8.510 -6.759 1.00 0.00 H new ATOM 692 N ARG A 51 -4.212 5.672 -7.110 1.00 0.00 N ATOM 693 CA ARG A 51 -3.862 4.280 -7.388 1.00 0.00 C ATOM 694 C ARG A 51 -2.370 4.051 -7.578 1.00 0.00 C ATOM 695 O ARG A 51 -1.946 3.329 -8.487 1.00 0.00 O ATOM 696 CB ARG A 51 -4.645 3.765 -8.579 1.00 0.00 C ATOM 697 CG ARG A 51 -6.124 3.731 -8.296 1.00 0.00 C ATOM 698 CD ARG A 51 -6.646 2.319 -8.185 1.00 0.00 C ATOM 699 NE ARG A 51 -6.354 1.527 -9.382 1.00 0.00 N ATOM 700 CZ ARG A 51 -6.820 0.300 -9.593 1.00 0.00 C ATOM 701 NH1 ARG A 51 -7.665 -0.250 -8.732 1.00 0.00 N ATOM 702 NH2 ARG A 51 -6.433 -0.384 -10.656 1.00 0.00 N ATOM 0 H ARG A 51 -4.853 5.782 -6.324 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.139 3.711 -6.500 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.454 4.401 -9.444 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.300 2.764 -8.837 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.328 4.267 -7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.657 4.253 -9.090 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.202 1.836 -7.314 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.723 2.343 -8.021 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.757 1.942 -10.097 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.960 0.269 -7.905 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.021 -1.192 -8.897 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.775 0.030 -11.317 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.792 -1.325 -10.815 1.00 0.00 H new ATOM 716 N LYS A 52 -1.575 4.608 -6.681 1.00 0.00 N ATOM 717 CA LYS A 52 -0.143 4.398 -6.722 1.00 0.00 C ATOM 718 C LYS A 52 0.219 3.540 -5.533 1.00 0.00 C ATOM 719 O LYS A 52 -0.048 3.896 -4.385 1.00 0.00 O ATOM 720 CB LYS A 52 0.632 5.717 -6.738 1.00 0.00 C ATOM 721 CG LYS A 52 0.353 6.559 -7.977 1.00 0.00 C ATOM 722 CD LYS A 52 1.223 7.805 -8.039 1.00 0.00 C ATOM 723 CE LYS A 52 1.016 8.701 -6.825 1.00 0.00 C ATOM 724 NZ LYS A 52 1.731 9.997 -6.958 1.00 0.00 N ATOM 0 H LYS A 52 -1.897 5.206 -5.920 1.00 0.00 H new ATOM 0 HA LYS A 52 0.136 3.894 -7.647 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.375 6.293 -5.849 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.700 5.505 -6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.523 5.956 -8.869 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.697 6.851 -7.985 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.271 7.513 -8.101 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.993 8.364 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.049 8.887 -6.690 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.365 8.185 -5.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.563 10.575 -6.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.751 9.822 -7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.380 10.502 -7.797 1.00 0.00 H new ATOM 738 N TRP A 53 0.734 2.365 -5.823 1.00 0.00 N ATOM 739 CA TRP A 53 1.026 1.394 -4.791 1.00 0.00 C ATOM 740 C TRP A 53 2.447 0.859 -4.826 1.00 0.00 C ATOM 741 O TRP A 53 3.277 1.256 -5.645 1.00 0.00 O ATOM 742 CB TRP A 53 0.036 0.252 -4.952 1.00 0.00 C ATOM 743 CG TRP A 53 0.157 -0.480 -6.241 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.081 -0.030 -7.508 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.546 -1.818 -6.353 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.147 -1.044 -8.408 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.535 -2.162 -7.712 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.903 -2.749 -5.409 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.875 -3.438 -8.148 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.244 -4.021 -5.826 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.226 -4.356 -7.190 1.00 0.00 C ATOM 0 H TRP A 53 0.960 2.058 -6.769 1.00 0.00 H new ATOM 0 HA TRP A 53 0.931 1.890 -3.825 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.174 -0.453 -4.132 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -0.976 0.648 -4.865 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.400 0.970 -7.764 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.045 -0.977 -9.421 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.917 -2.492 -4.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.863 -3.696 -9.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.527 -4.765 -5.096 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.494 -5.358 -7.491 1.00 0.00 H new ATOM 762 N GLY A 54 2.687 -0.062 -3.915 1.00 0.00 N ATOM 763 CA GLY A 54 3.968 -0.712 -3.782 1.00 0.00 C ATOM 764 C GLY A 54 3.881 -1.811 -2.754 1.00 0.00 C ATOM 765 O GLY A 54 3.231 -1.648 -1.728 1.00 0.00 O ATOM 0 H GLY A 54 1.990 -0.381 -3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.278 -1.124 -4.742 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.725 0.014 -3.487 1.00 0.00 H new ATOM 769 N PHE A 55 4.522 -2.930 -3.028 1.00 0.00 N ATOM 770 CA PHE A 55 4.516 -4.076 -2.136 1.00 0.00 C ATOM 771 C PHE A 55 5.124 -3.751 -0.780 1.00 0.00 C ATOM 772 O PHE A 55 5.975 -2.871 -0.653 1.00 0.00 O ATOM 773 CB PHE A 55 5.270 -5.243 -2.775 1.00 0.00 C ATOM 774 CG PHE A 55 4.499 -5.944 -3.861 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.161 -6.229 -3.688 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.115 -6.346 -5.039 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.444 -6.898 -4.662 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.401 -7.010 -6.018 1.00 0.00 C ATOM 779 CZ PHE A 55 3.065 -7.288 -5.826 1.00 0.00 C ATOM 0 H PHE A 55 5.065 -3.072 -3.880 1.00 0.00 H new ATOM 0 HA PHE A 55 3.475 -4.354 -1.973 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.208 -4.874 -3.189 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.526 -5.966 -2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.666 -5.925 -2.778 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.164 -6.137 -5.192 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.397 -7.114 -4.509 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.890 -7.311 -6.933 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.506 -7.811 -6.588 1.00 0.00 H new ATOM 789 N CYS A 56 4.677 -4.483 0.232 1.00 0.00 N ATOM 790 CA CYS A 56 5.164 -4.299 1.590 1.00 0.00 C ATOM 791 C CYS A 56 6.611 -4.777 1.680 1.00 0.00 C ATOM 792 O CYS A 56 6.935 -5.859 1.193 1.00 0.00 O ATOM 793 CB CYS A 56 4.284 -5.075 2.574 1.00 0.00 C ATOM 794 SG CYS A 56 4.445 -4.552 4.316 1.00 0.00 S ATOM 0 H CYS A 56 3.973 -5.215 0.135 1.00 0.00 H new ATOM 0 HA CYS A 56 5.121 -3.241 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.242 -4.968 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.530 -6.135 2.503 1.00 0.00 H new