USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -111:sc= 1.22 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.398 F(o=-0.99,f=-0.4) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.954 USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.0854 (180deg=-0.499) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 173:sc= 0.0168 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 -171:sc= -0.0142 (180deg=-0.224) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -150:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.013 K(o=-0.013,f=-7.3!) USER MOD Single : A 47 TYR OH : rot 38:sc= 1.94 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.842 1.360 -1.269 1.00 0.00 N ATOM 65 CA THR A 5 8.960 0.305 -1.749 1.00 0.00 C ATOM 66 C THR A 5 9.609 -0.614 -2.777 1.00 0.00 C ATOM 67 O THR A 5 10.697 -0.356 -3.294 1.00 0.00 O ATOM 68 CB THR A 5 7.685 0.904 -2.337 1.00 0.00 C ATOM 69 OG1 THR A 5 7.956 2.117 -3.016 1.00 0.00 O ATOM 70 CG2 THR A 5 6.625 1.166 -1.299 1.00 0.00 C ATOM 0 HA THR A 5 8.726 -0.308 -0.878 1.00 0.00 H new ATOM 0 HB THR A 5 7.306 0.156 -3.034 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.571 2.866 -2.515 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.743 1.591 -1.779 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.356 0.230 -0.810 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.008 1.866 -0.557 1.00 0.00 H new ATOM 78 N VAL A 6 8.885 -1.684 -3.056 1.00 0.00 N ATOM 79 CA VAL A 6 9.245 -2.709 -4.002 1.00 0.00 C ATOM 80 C VAL A 6 7.964 -3.023 -4.741 1.00 0.00 C ATOM 81 O VAL A 6 6.920 -2.615 -4.276 1.00 0.00 O ATOM 82 CB VAL A 6 9.799 -3.948 -3.242 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.318 -3.960 -1.797 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.422 -5.267 -3.886 1.00 0.00 C ATOM 0 H VAL A 6 7.989 -1.864 -2.604 1.00 0.00 H new ATOM 0 HA VAL A 6 10.027 -2.400 -4.695 1.00 0.00 H new ATOM 0 HB VAL A 6 10.884 -3.852 -3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.719 -4.836 -1.287 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.661 -3.057 -1.292 1.00 0.00 H new ATOM 0 HG13 VAL A 6 8.229 -3.995 -1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.841 -6.089 -3.305 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.336 -5.360 -3.916 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.817 -5.302 -4.901 1.00 0.00 H new ATOM 94 N GLY A 7 8.000 -3.695 -5.871 1.00 0.00 N ATOM 95 CA GLY A 7 6.741 -3.972 -6.548 1.00 0.00 C ATOM 96 C GLY A 7 6.079 -2.702 -7.052 1.00 0.00 C ATOM 97 O GLY A 7 6.761 -1.717 -7.356 1.00 0.00 O ATOM 0 H GLY A 7 8.841 -4.048 -6.328 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.920 -4.646 -7.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.066 -4.486 -5.864 1.00 0.00 H new ATOM 101 N GLY A 8 4.749 -2.718 -7.089 1.00 0.00 N ATOM 102 CA GLY A 8 3.981 -1.553 -7.504 1.00 0.00 C ATOM 103 C GLY A 8 4.436 -0.946 -8.817 1.00 0.00 C ATOM 104 O GLY A 8 4.886 -1.647 -9.724 1.00 0.00 O ATOM 0 H GLY A 8 4.182 -3.527 -6.836 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.932 -1.835 -7.591 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.043 -0.794 -6.724 1.00 0.00 H new ATOM 108 N ASN A 9 4.310 0.373 -8.903 1.00 0.00 N ATOM 109 CA ASN A 9 4.704 1.131 -10.092 1.00 0.00 C ATOM 110 C ASN A 9 5.475 2.380 -9.692 1.00 0.00 C ATOM 111 O ASN A 9 6.332 2.854 -10.438 1.00 0.00 O ATOM 112 CB ASN A 9 3.492 1.526 -10.943 1.00 0.00 C ATOM 113 CG ASN A 9 2.240 1.721 -10.131 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.831 2.956 -9.980 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.653 0.772 -9.640 1.00 0.00 N flip ATOM 0 H ASN A 9 3.932 0.950 -8.152 1.00 0.00 H new ATOM 0 HA ASN A 9 5.343 0.483 -10.692 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.717 2.448 -11.480 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.315 0.755 -11.693 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.005 -0.175 -9.782 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.809 0.925 -9.087 1.00 0.00 H new ATOM 147 N ALA A 13 8.950 4.810 -3.610 1.00 0.00 N ATOM 148 CA ALA A 13 8.361 5.873 -2.809 1.00 0.00 C ATOM 149 C ALA A 13 7.819 5.328 -1.495 1.00 0.00 C ATOM 150 O ALA A 13 7.254 4.237 -1.458 1.00 0.00 O ATOM 151 CB ALA A 13 7.253 6.568 -3.586 1.00 0.00 C ATOM 0 HA ALA A 13 9.142 6.599 -2.582 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.822 7.361 -2.974 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.664 6.997 -4.500 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.479 5.845 -3.841 1.00 0.00 H new ATOM 157 N PRO A 14 7.986 6.081 -0.400 1.00 0.00 N ATOM 158 CA PRO A 14 7.509 5.671 0.926 1.00 0.00 C ATOM 159 C PRO A 14 5.991 5.486 0.961 1.00 0.00 C ATOM 160 O PRO A 14 5.247 6.306 0.416 1.00 0.00 O ATOM 161 CB PRO A 14 7.917 6.834 1.845 1.00 0.00 C ATOM 162 CG PRO A 14 8.946 7.604 1.086 1.00 0.00 C ATOM 163 CD PRO A 14 8.650 7.389 -0.375 1.00 0.00 C ATOM 0 HA PRO A 14 7.931 4.711 1.223 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.059 7.461 2.088 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.320 6.465 2.788 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.902 8.663 1.339 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.950 7.258 1.333 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.007 8.173 -0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.561 7.388 -0.973 1.00 0.00 H new ATOM 171 N CYS A 15 5.536 4.424 1.610 1.00 0.00 N ATOM 172 CA CYS A 15 4.107 4.152 1.722 1.00 0.00 C ATOM 173 C CYS A 15 3.454 5.088 2.736 1.00 0.00 C ATOM 174 O CYS A 15 3.910 5.193 3.873 1.00 0.00 O ATOM 175 CB CYS A 15 3.873 2.694 2.125 1.00 0.00 C ATOM 176 SG CYS A 15 4.231 1.510 0.788 1.00 0.00 S ATOM 0 H CYS A 15 6.134 3.736 2.067 1.00 0.00 H new ATOM 0 HA CYS A 15 3.650 4.327 0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.497 2.458 2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.836 2.573 2.440 1.00 0.00 H new ATOM 181 N VAL A 16 2.397 5.772 2.321 1.00 0.00 N ATOM 182 CA VAL A 16 1.693 6.707 3.196 1.00 0.00 C ATOM 183 C VAL A 16 0.621 5.992 4.017 1.00 0.00 C ATOM 184 O VAL A 16 -0.289 5.383 3.464 1.00 0.00 O ATOM 185 CB VAL A 16 1.042 7.844 2.374 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.285 8.825 3.259 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.095 8.580 1.570 1.00 0.00 C ATOM 0 H VAL A 16 2.005 5.699 1.382 1.00 0.00 H new ATOM 0 HA VAL A 16 2.429 7.135 3.877 1.00 0.00 H new ATOM 0 HB VAL A 16 0.322 7.385 1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.156 9.607 2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.504 8.297 3.795 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.973 9.274 3.976 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.623 9.378 0.996 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.835 9.008 2.246 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.585 7.884 0.889 1.00 0.00 H new ATOM 197 N PHE A 17 0.729 6.081 5.339 1.00 0.00 N ATOM 198 CA PHE A 17 -0.232 5.459 6.230 1.00 0.00 C ATOM 199 C PHE A 17 -0.953 6.517 7.050 1.00 0.00 C ATOM 200 O PHE A 17 -0.335 7.471 7.515 1.00 0.00 O ATOM 201 CB PHE A 17 0.469 4.488 7.175 1.00 0.00 C ATOM 202 CG PHE A 17 1.048 3.287 6.493 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.243 2.407 5.792 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.402 3.044 6.551 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.788 1.305 5.160 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.956 1.944 5.925 1.00 0.00 C ATOM 207 CZ PHE A 17 2.148 1.068 5.222 1.00 0.00 C ATOM 0 H PHE A 17 1.479 6.582 5.815 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.955 4.914 5.622 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.267 5.017 7.697 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.242 4.156 7.932 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.821 2.583 5.738 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.041 3.724 7.094 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.148 0.626 4.615 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.020 1.768 5.984 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.576 0.208 4.727 1.00 0.00 H new ATOM 217 N PRO A 18 -2.267 6.366 7.247 1.00 0.00 N ATOM 218 CA PRO A 18 -3.039 5.254 6.715 1.00 0.00 C ATOM 219 C PRO A 18 -3.528 5.516 5.299 1.00 0.00 C ATOM 220 O PRO A 18 -4.144 6.552 5.029 1.00 0.00 O ATOM 221 CB PRO A 18 -4.237 5.158 7.674 1.00 0.00 C ATOM 222 CG PRO A 18 -4.129 6.333 8.608 1.00 0.00 C ATOM 223 CD PRO A 18 -3.117 7.275 8.007 1.00 0.00 C ATOM 0 HA PRO A 18 -2.445 4.342 6.654 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.178 5.184 7.124 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.217 4.219 8.227 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.095 6.825 8.723 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.815 6.010 9.601 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.586 8.024 7.369 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.557 7.813 8.772 1.00 0.00 H new ATOM 231 N PHE A 19 -3.293 4.567 4.406 1.00 0.00 N ATOM 232 CA PHE A 19 -3.763 4.716 3.039 1.00 0.00 C ATOM 233 C PHE A 19 -5.101 4.027 2.915 1.00 0.00 C ATOM 234 O PHE A 19 -5.263 2.886 3.327 1.00 0.00 O ATOM 235 CB PHE A 19 -2.776 4.182 1.992 1.00 0.00 C ATOM 236 CG PHE A 19 -2.530 2.699 2.025 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.763 2.131 3.020 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.059 1.875 1.043 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.525 0.770 3.034 1.00 0.00 C ATOM 240 CE2 PHE A 19 -2.827 0.519 1.053 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.057 -0.035 2.051 1.00 0.00 C ATOM 0 H PHE A 19 -2.789 3.701 4.598 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.858 5.782 2.832 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.146 4.449 1.002 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.822 4.693 2.124 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.344 2.755 3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.663 2.305 0.258 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.921 0.337 3.817 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.247 -0.109 0.281 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.871 -1.099 2.063 1.00 0.00 H new ATOM 251 N THR A 20 -6.072 4.728 2.394 1.00 0.00 N ATOM 252 CA THR A 20 -7.402 4.167 2.283 1.00 0.00 C ATOM 253 C THR A 20 -7.639 3.483 0.947 1.00 0.00 C ATOM 254 O THR A 20 -7.516 4.091 -0.120 1.00 0.00 O ATOM 255 CB THR A 20 -8.443 5.265 2.513 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.183 5.944 3.725 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.867 4.758 2.570 1.00 0.00 C ATOM 0 H THR A 20 -5.975 5.680 2.041 1.00 0.00 H new ATOM 0 HA THR A 20 -7.499 3.398 3.049 1.00 0.00 H new ATOM 0 HB THR A 20 -8.354 5.927 1.651 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.855 6.644 3.858 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.545 5.595 2.735 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.117 4.269 1.628 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.966 4.044 3.387 1.00 0.00 H new ATOM 265 N PHE A 21 -8.013 2.217 1.039 1.00 0.00 N ATOM 266 CA PHE A 21 -8.328 1.404 -0.120 1.00 0.00 C ATOM 267 C PHE A 21 -9.701 0.790 0.107 1.00 0.00 C ATOM 268 O PHE A 21 -10.014 0.392 1.229 1.00 0.00 O ATOM 269 CB PHE A 21 -7.299 0.301 -0.292 1.00 0.00 C ATOM 270 CG PHE A 21 -7.262 -0.331 -1.654 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.895 0.236 -2.752 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.588 -1.518 -1.828 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.844 -0.384 -3.987 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.530 -2.137 -3.054 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.157 -1.573 -4.139 1.00 0.00 C ATOM 0 H PHE A 21 -8.107 1.723 1.927 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.320 2.018 -1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.312 0.708 -0.071 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.496 -0.476 0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.431 1.167 -2.641 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.094 -1.973 -0.983 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.342 0.062 -4.835 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.992 -3.067 -3.165 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.113 -2.056 -5.104 1.00 0.00 H new ATOM 285 N LEU A 22 -10.480 0.663 -0.959 1.00 0.00 N ATOM 286 CA LEU A 22 -11.796 0.079 -0.934 1.00 0.00 C ATOM 287 C LEU A 22 -12.634 0.526 0.278 1.00 0.00 C ATOM 288 O LEU A 22 -13.491 -0.217 0.762 1.00 0.00 O ATOM 289 CB LEU A 22 -11.592 -1.408 -0.990 1.00 0.00 C ATOM 290 CG LEU A 22 -10.901 -1.935 -2.256 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.852 -0.916 -3.381 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.542 -2.472 -1.908 1.00 0.00 C ATOM 0 H LEU A 22 -10.197 0.976 -1.888 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.384 0.421 -1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.003 -1.709 -0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.563 -1.894 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.507 -2.752 -2.648 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.351 -1.352 -4.245 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.867 -0.629 -3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.303 -0.035 -3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.056 -2.845 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.937 -1.677 -1.472 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.645 -3.285 -1.189 1.00 0.00 H new ATOM 304 N GLY A 23 -12.400 1.758 0.743 1.00 0.00 N ATOM 305 CA GLY A 23 -13.161 2.290 1.864 1.00 0.00 C ATOM 306 C GLY A 23 -12.555 2.022 3.237 1.00 0.00 C ATOM 307 O GLY A 23 -13.124 2.441 4.246 1.00 0.00 O ATOM 0 H GLY A 23 -11.698 2.393 0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.267 3.367 1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.165 1.866 1.837 1.00 0.00 H new ATOM 311 N ASN A 24 -11.425 1.319 3.300 1.00 0.00 N ATOM 312 CA ASN A 24 -10.804 1.009 4.578 1.00 0.00 C ATOM 313 C ASN A 24 -9.467 1.718 4.740 1.00 0.00 C ATOM 314 O ASN A 24 -8.650 1.732 3.820 1.00 0.00 O ATOM 315 CB ASN A 24 -10.593 -0.497 4.682 1.00 0.00 C ATOM 316 CG ASN A 24 -11.884 -1.267 4.541 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.745 -1.225 5.417 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.037 -1.959 3.421 1.00 0.00 N ATOM 0 H ASN A 24 -10.928 0.958 2.486 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.467 1.357 5.370 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.895 -0.818 3.909 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.135 -0.732 5.643 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.896 -2.485 3.260 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.296 -1.966 2.720 1.00 0.00 H new ATOM 325 N LYS A 25 -9.244 2.291 5.918 1.00 0.00 N ATOM 326 CA LYS A 25 -8.012 2.979 6.223 1.00 0.00 C ATOM 327 C LYS A 25 -6.932 1.955 6.528 1.00 0.00 C ATOM 328 O LYS A 25 -7.079 1.168 7.464 1.00 0.00 O ATOM 329 CB LYS A 25 -8.224 3.858 7.451 1.00 0.00 C ATOM 330 CG LYS A 25 -9.538 4.629 7.457 1.00 0.00 C ATOM 331 CD LYS A 25 -9.611 5.645 6.329 1.00 0.00 C ATOM 332 CE LYS A 25 -10.935 6.387 6.333 1.00 0.00 C ATOM 333 NZ LYS A 25 -12.098 5.454 6.370 1.00 0.00 N ATOM 0 H LYS A 25 -9.918 2.287 6.683 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.711 3.593 5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.181 3.232 8.342 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.400 4.568 7.520 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.369 3.929 7.368 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.653 5.140 8.413 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.793 6.358 6.427 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.479 5.139 5.373 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.976 7.051 7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.002 7.014 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.968 5.974 6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.953 4.691 5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.186 5.046 7.323 1.00 0.00 H new ATOM 347 N TYR A 26 -5.857 1.934 5.758 1.00 0.00 N ATOM 348 CA TYR A 26 -4.809 0.965 5.998 1.00 0.00 C ATOM 349 C TYR A 26 -3.629 1.611 6.676 1.00 0.00 C ATOM 350 O TYR A 26 -2.858 2.354 6.070 1.00 0.00 O ATOM 351 CB TYR A 26 -4.382 0.288 4.708 1.00 0.00 C ATOM 352 CG TYR A 26 -5.501 -0.430 4.001 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.601 -0.913 4.695 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.442 -0.648 2.643 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.607 -1.588 4.044 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.442 -1.318 1.988 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.523 -1.788 2.689 1.00 0.00 C ATOM 358 OH TYR A 26 -8.526 -2.452 2.031 1.00 0.00 O ATOM 0 H TYR A 26 -5.691 2.566 4.975 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.209 0.199 6.662 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.962 1.037 4.037 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.587 -0.425 4.928 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.668 -0.757 5.762 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.592 -0.285 2.084 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.458 -1.958 4.596 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.379 -1.476 0.921 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.311 -2.507 1.077 1.00 0.00 H new ATOM 368 N GLU A 27 -3.510 1.314 7.943 1.00 0.00 N ATOM 369 CA GLU A 27 -2.449 1.838 8.779 1.00 0.00 C ATOM 370 C GLU A 27 -1.185 0.999 8.633 1.00 0.00 C ATOM 371 O GLU A 27 -0.090 1.419 9.007 1.00 0.00 O ATOM 372 CB GLU A 27 -2.937 1.862 10.217 1.00 0.00 C ATOM 373 CG GLU A 27 -4.147 2.769 10.429 1.00 0.00 C ATOM 374 CD GLU A 27 -4.761 2.635 11.805 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.336 1.748 12.566 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.686 3.413 12.116 1.00 0.00 O ATOM 0 H GLU A 27 -4.153 0.694 8.435 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.195 2.852 8.469 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.194 0.848 10.523 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.125 2.194 10.864 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.848 3.805 10.272 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.902 2.538 9.678 1.00 0.00 H new ATOM 383 N SER A 28 -1.355 -0.178 8.066 1.00 0.00 N ATOM 384 CA SER A 28 -0.265 -1.083 7.815 1.00 0.00 C ATOM 385 C SER A 28 -0.399 -1.584 6.390 1.00 0.00 C ATOM 386 O SER A 28 -1.293 -1.138 5.662 1.00 0.00 O ATOM 387 CB SER A 28 -0.313 -2.242 8.806 1.00 0.00 C ATOM 388 OG SER A 28 -1.621 -2.786 8.907 1.00 0.00 O ATOM 0 H SER A 28 -2.264 -0.531 7.766 1.00 0.00 H new ATOM 0 HA SER A 28 0.693 -0.579 7.941 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.383 -3.020 8.492 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.016 -1.898 9.787 1.00 0.00 H new ATOM 0 HG SER A 28 -1.618 -3.527 9.548 1.00 0.00 H new ATOM 394 N CYS A 29 0.461 -2.499 5.977 1.00 0.00 N ATOM 395 CA CYS A 29 0.374 -3.026 4.632 1.00 0.00 C ATOM 396 C CYS A 29 -0.914 -3.819 4.469 1.00 0.00 C ATOM 397 O CYS A 29 -1.569 -4.192 5.444 1.00 0.00 O ATOM 398 CB CYS A 29 1.573 -3.906 4.297 1.00 0.00 C ATOM 399 SG CYS A 29 3.183 -3.047 4.362 1.00 0.00 S ATOM 0 H CYS A 29 1.215 -2.886 6.545 1.00 0.00 H new ATOM 0 HA CYS A 29 0.374 -2.183 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.596 -4.747 4.990 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.436 -4.320 3.298 1.00 0.00 H new ATOM 404 N THR A 30 -1.271 -4.062 3.235 1.00 0.00 N ATOM 405 CA THR A 30 -2.480 -4.794 2.924 1.00 0.00 C ATOM 406 C THR A 30 -2.233 -5.744 1.768 1.00 0.00 C ATOM 407 O THR A 30 -1.167 -5.733 1.160 1.00 0.00 O ATOM 408 CB THR A 30 -3.601 -3.817 2.538 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.838 -4.494 2.399 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.320 -3.103 1.231 1.00 0.00 C ATOM 0 H THR A 30 -0.738 -3.762 2.419 1.00 0.00 H new ATOM 0 HA THR A 30 -2.776 -5.363 3.805 1.00 0.00 H new ATOM 0 HB THR A 30 -3.649 -3.086 3.345 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.555 -3.840 2.261 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.142 -2.424 1.003 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.394 -2.535 1.319 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.222 -3.836 0.430 1.00 0.00 H new ATOM 418 N SER A 31 -3.240 -6.518 1.443 1.00 0.00 N ATOM 419 CA SER A 31 -3.180 -7.435 0.333 1.00 0.00 C ATOM 420 C SER A 31 -4.402 -7.196 -0.545 1.00 0.00 C ATOM 421 O SER A 31 -4.769 -8.018 -1.384 1.00 0.00 O ATOM 422 CB SER A 31 -3.106 -8.873 0.848 1.00 0.00 C ATOM 423 OG SER A 31 -4.090 -9.117 1.851 1.00 0.00 O ATOM 0 H SER A 31 -4.128 -6.529 1.944 1.00 0.00 H new ATOM 0 HA SER A 31 -2.284 -7.269 -0.265 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.250 -9.566 0.019 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.113 -9.065 1.255 1.00 0.00 H new ATOM 0 HG SER A 31 -4.019 -10.044 2.160 1.00 0.00 H new ATOM 429 N ALA A 32 -5.023 -6.032 -0.317 1.00 0.00 N ATOM 430 CA ALA A 32 -6.215 -5.608 -1.043 1.00 0.00 C ATOM 431 C ALA A 32 -5.931 -5.428 -2.518 1.00 0.00 C ATOM 432 O ALA A 32 -4.882 -4.923 -2.897 1.00 0.00 O ATOM 433 CB ALA A 32 -6.748 -4.302 -0.462 1.00 0.00 C ATOM 0 H ALA A 32 -4.707 -5.358 0.381 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.965 -6.391 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.638 -3.995 -1.012 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.003 -4.448 0.588 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.985 -3.528 -0.546 1.00 0.00 H new ATOM 439 N GLY A 33 -6.868 -5.848 -3.349 1.00 0.00 N ATOM 440 CA GLY A 33 -6.687 -5.726 -4.781 1.00 0.00 C ATOM 441 C GLY A 33 -5.772 -6.801 -5.339 1.00 0.00 C ATOM 442 O GLY A 33 -5.692 -6.984 -6.553 1.00 0.00 O ATOM 0 H GLY A 33 -7.750 -6.271 -3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.657 -5.786 -5.274 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.273 -4.744 -5.010 1.00 0.00 H new ATOM 446 N ARG A 34 -5.087 -7.525 -4.455 1.00 0.00 N ATOM 447 CA ARG A 34 -4.190 -8.591 -4.871 1.00 0.00 C ATOM 448 C ARG A 34 -4.818 -9.949 -4.587 1.00 0.00 C ATOM 449 O ARG A 34 -5.239 -10.657 -5.505 1.00 0.00 O ATOM 450 CB ARG A 34 -2.853 -8.487 -4.145 1.00 0.00 C ATOM 451 CG ARG A 34 -2.109 -7.182 -4.373 1.00 0.00 C ATOM 452 CD ARG A 34 -0.612 -7.426 -4.470 1.00 0.00 C ATOM 453 NE ARG A 34 -0.308 -8.422 -5.500 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.357 -8.173 -6.817 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.618 -6.946 -7.252 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.160 -9.150 -7.699 1.00 0.00 N ATOM 0 H ARG A 34 -5.139 -7.389 -3.445 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.018 -8.489 -5.942 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.025 -8.610 -3.076 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.217 -9.313 -4.463 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.465 -6.710 -5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.318 -6.491 -3.556 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.102 -6.491 -4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.232 -7.766 -3.507 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.044 -9.360 -5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.781 -6.192 -6.584 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.655 -6.757 -8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.030 -10.098 -7.375 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.199 -8.950 -8.698 1.00 0.00 H new ATOM 500 N LYS A 38 1.727 -11.536 -2.221 1.00 0.00 N ATOM 501 CA LYS A 38 2.561 -10.379 -1.962 1.00 0.00 C ATOM 502 C LYS A 38 1.755 -9.189 -1.471 1.00 0.00 C ATOM 503 O LYS A 38 1.001 -8.583 -2.233 1.00 0.00 O ATOM 504 CB LYS A 38 3.305 -9.995 -3.236 1.00 0.00 C ATOM 505 CG LYS A 38 4.083 -11.149 -3.855 1.00 0.00 C ATOM 506 CD LYS A 38 3.225 -12.067 -4.713 1.00 0.00 C ATOM 507 CE LYS A 38 2.875 -11.408 -6.037 1.00 0.00 C ATOM 508 NZ LYS A 38 2.021 -12.277 -6.891 1.00 0.00 N ATOM 0 HA LYS A 38 3.265 -10.649 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.589 -9.617 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.994 -9.180 -3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.892 -10.746 -4.464 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.544 -11.734 -3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.757 -13.000 -4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.311 -12.322 -4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.357 -10.468 -5.847 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.792 -11.164 -6.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.808 -11.786 -7.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.524 -13.164 -7.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.133 -12.489 -6.392 1.00 0.00 H new ATOM 522 N MET A 39 1.932 -8.834 -0.207 1.00 0.00 N ATOM 523 CA MET A 39 1.234 -7.696 0.344 1.00 0.00 C ATOM 524 C MET A 39 1.910 -6.415 -0.121 1.00 0.00 C ATOM 525 O MET A 39 3.071 -6.428 -0.524 1.00 0.00 O ATOM 526 CB MET A 39 1.203 -7.759 1.868 1.00 0.00 C ATOM 527 CG MET A 39 0.555 -9.020 2.421 1.00 0.00 C ATOM 528 SD MET A 39 0.158 -8.879 4.178 1.00 0.00 S ATOM 529 CE MET A 39 1.774 -8.555 4.875 1.00 0.00 C ATOM 0 H MET A 39 2.549 -9.316 0.447 1.00 0.00 H new ATOM 0 HA MET A 39 0.203 -7.711 -0.010 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.223 -7.691 2.245 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.665 -6.890 2.247 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.356 -9.232 1.862 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.226 -9.866 2.270 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.717 -8.603 5.962 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.482 -9.302 4.515 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.108 -7.563 4.572 1.00 0.00 H new ATOM 539 N TRP A 40 1.178 -5.316 -0.087 1.00 0.00 N ATOM 540 CA TRP A 40 1.704 -4.033 -0.531 1.00 0.00 C ATOM 541 C TRP A 40 1.207 -2.889 0.361 1.00 0.00 C ATOM 542 O TRP A 40 0.586 -3.115 1.398 1.00 0.00 O ATOM 543 CB TRP A 40 1.243 -3.765 -1.968 1.00 0.00 C ATOM 544 CG TRP A 40 -0.249 -3.734 -2.093 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.115 -4.789 -2.035 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.056 -2.570 -2.239 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.401 -4.345 -2.159 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.390 -2.988 -2.282 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.777 -1.210 -2.347 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.442 -2.097 -2.421 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -1.826 -0.324 -2.482 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.144 -0.772 -2.516 1.00 0.00 C ATOM 0 H TRP A 40 0.214 -5.284 0.244 1.00 0.00 H new ATOM 0 HA TRP A 40 2.792 -4.077 -0.475 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.653 -2.814 -2.307 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.644 -4.537 -2.625 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.826 -5.822 -1.910 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.234 -4.934 -2.159 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.243 -0.855 -2.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.465 -2.442 -2.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.622 0.733 -2.563 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -3.945 -0.055 -2.620 1.00 0.00 H new ATOM 563 N CYS A 41 1.455 -1.667 -0.088 1.00 0.00 N ATOM 564 CA CYS A 41 1.018 -0.453 0.597 1.00 0.00 C ATOM 565 C CYS A 41 1.034 0.710 -0.394 1.00 0.00 C ATOM 566 O CYS A 41 1.882 0.760 -1.281 1.00 0.00 O ATOM 567 CB CYS A 41 1.895 -0.145 1.817 1.00 0.00 C ATOM 568 SG CYS A 41 3.688 -0.298 1.531 1.00 0.00 S ATOM 0 H CYS A 41 1.972 -1.486 -0.949 1.00 0.00 H new ATOM 0 HA CYS A 41 0.004 -0.604 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.681 0.869 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.613 -0.816 2.628 1.00 0.00 H new ATOM 573 N ALA A 42 0.082 1.624 -0.275 1.00 0.00 N ATOM 574 CA ALA A 42 0.015 2.748 -1.201 1.00 0.00 C ATOM 575 C ALA A 42 1.053 3.796 -0.873 1.00 0.00 C ATOM 576 O ALA A 42 1.476 3.927 0.273 1.00 0.00 O ATOM 577 CB ALA A 42 -1.358 3.383 -1.202 1.00 0.00 C ATOM 0 H ALA A 42 -0.644 1.612 0.441 1.00 0.00 H new ATOM 0 HA ALA A 42 0.219 2.349 -2.195 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.372 4.217 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.101 2.644 -1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.592 3.746 -0.201 1.00 0.00 H new ATOM 583 N THR A 43 1.446 4.546 -1.883 1.00 0.00 N ATOM 584 CA THR A 43 2.426 5.598 -1.718 1.00 0.00 C ATOM 585 C THR A 43 1.724 6.949 -1.664 1.00 0.00 C ATOM 586 O THR A 43 2.355 8.010 -1.679 1.00 0.00 O ATOM 587 CB THR A 43 3.436 5.518 -2.857 1.00 0.00 C ATOM 588 OG1 THR A 43 2.818 5.783 -4.106 1.00 0.00 O ATOM 589 CG2 THR A 43 4.076 4.148 -2.952 1.00 0.00 C ATOM 0 H THR A 43 1.097 4.444 -2.836 1.00 0.00 H new ATOM 0 HA THR A 43 2.966 5.476 -0.779 1.00 0.00 H new ATOM 0 HB THR A 43 4.197 6.267 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.487 5.727 -4.820 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.789 4.136 -3.777 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.595 3.924 -2.020 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.305 3.398 -3.127 1.00 0.00 H new ATOM 597 N THR A 44 0.400 6.881 -1.584 1.00 0.00 N ATOM 598 CA THR A 44 -0.451 8.056 -1.500 1.00 0.00 C ATOM 599 C THR A 44 -1.441 7.880 -0.349 1.00 0.00 C ATOM 600 O THR A 44 -1.763 6.748 0.021 1.00 0.00 O ATOM 601 CB THR A 44 -1.193 8.268 -2.825 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.857 7.080 -3.231 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.286 8.698 -3.959 1.00 0.00 C ATOM 0 H THR A 44 -0.115 6.000 -1.576 1.00 0.00 H new ATOM 0 HA THR A 44 0.162 8.937 -1.311 1.00 0.00 H new ATOM 0 HB THR A 44 -1.906 9.068 -2.627 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.906 7.051 -4.209 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.875 8.830 -4.866 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.198 9.640 -3.701 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.473 7.934 -4.127 1.00 0.00 H new ATOM 611 N ALA A 45 -1.914 8.987 0.219 1.00 0.00 N ATOM 612 CA ALA A 45 -2.859 8.936 1.334 1.00 0.00 C ATOM 613 C ALA A 45 -4.144 8.210 0.944 1.00 0.00 C ATOM 614 O ALA A 45 -4.597 7.308 1.648 1.00 0.00 O ATOM 615 CB ALA A 45 -3.176 10.340 1.820 1.00 0.00 C ATOM 0 H ALA A 45 -1.659 9.930 -0.074 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.390 8.376 2.143 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.881 10.287 2.650 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.259 10.826 2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.617 10.916 1.006 1.00 0.00 H new ATOM 621 N ASN A 46 -4.716 8.584 -0.188 1.00 0.00 N ATOM 622 CA ASN A 46 -5.924 7.936 -0.667 1.00 0.00 C ATOM 623 C ASN A 46 -5.589 7.145 -1.916 1.00 0.00 C ATOM 624 O ASN A 46 -5.299 7.717 -2.973 1.00 0.00 O ATOM 625 CB ASN A 46 -7.040 8.947 -0.955 1.00 0.00 C ATOM 626 CG ASN A 46 -8.344 8.273 -1.316 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.449 7.615 -2.347 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.340 8.408 -0.456 1.00 0.00 N ATOM 0 H ASN A 46 -4.365 9.329 -0.790 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.295 7.269 0.112 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.190 9.579 -0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.733 9.601 -1.771 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.236 7.956 -0.639 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.212 8.964 0.390 1.00 0.00 H new ATOM 635 N TYR A 47 -5.595 5.834 -1.780 1.00 0.00 N ATOM 636 CA TYR A 47 -5.261 4.951 -2.886 1.00 0.00 C ATOM 637 C TYR A 47 -6.421 4.795 -3.864 1.00 0.00 C ATOM 638 O TYR A 47 -6.198 4.582 -5.047 1.00 0.00 O ATOM 639 CB TYR A 47 -4.819 3.585 -2.364 1.00 0.00 C ATOM 640 CG TYR A 47 -4.316 2.678 -3.459 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.038 2.825 -3.971 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.124 1.691 -3.994 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.580 2.010 -4.982 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.671 0.876 -5.007 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.405 1.036 -5.495 1.00 0.00 C ATOM 646 OH TYR A 47 -2.967 0.220 -6.504 1.00 0.00 O ATOM 0 H TYR A 47 -5.828 5.352 -0.912 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.435 5.410 -3.429 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.033 3.721 -1.621 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.657 3.106 -1.857 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.390 3.591 -3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.125 1.558 -3.611 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.580 2.135 -5.370 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.315 0.111 -5.415 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.025 -0.007 -6.356 1.00 0.00 H new ATOM 656 N ASP A 48 -7.648 4.890 -3.374 1.00 0.00 N ATOM 657 CA ASP A 48 -8.827 4.752 -4.230 1.00 0.00 C ATOM 658 C ASP A 48 -8.817 5.753 -5.385 1.00 0.00 C ATOM 659 O ASP A 48 -9.336 5.474 -6.467 1.00 0.00 O ATOM 660 CB ASP A 48 -10.110 4.938 -3.422 1.00 0.00 C ATOM 661 CG ASP A 48 -10.495 3.703 -2.644 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.561 2.614 -3.250 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.762 3.822 -1.431 1.00 0.00 O ATOM 0 H ASP A 48 -7.858 5.062 -2.391 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.795 3.744 -4.644 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.982 5.772 -2.732 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.923 5.205 -4.097 1.00 0.00 H new ATOM 668 N ASP A 49 -8.257 6.924 -5.136 1.00 0.00 N ATOM 669 CA ASP A 49 -8.203 7.983 -6.135 1.00 0.00 C ATOM 670 C ASP A 49 -6.937 7.932 -6.993 1.00 0.00 C ATOM 671 O ASP A 49 -7.017 7.880 -8.220 1.00 0.00 O ATOM 672 CB ASP A 49 -8.291 9.342 -5.437 1.00 0.00 C ATOM 673 CG ASP A 49 -9.670 9.629 -4.895 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.627 8.937 -5.295 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.804 10.564 -4.082 1.00 0.00 O ATOM 0 H ASP A 49 -7.829 7.169 -4.243 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.049 7.835 -6.806 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.570 9.374 -4.620 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.011 10.126 -6.140 1.00 0.00 H new ATOM 680 N ASP A 50 -5.777 8.002 -6.344 1.00 0.00 N ATOM 681 CA ASP A 50 -4.486 8.024 -7.047 1.00 0.00 C ATOM 682 C ASP A 50 -4.032 6.654 -7.550 1.00 0.00 C ATOM 683 O ASP A 50 -3.347 6.571 -8.569 1.00 0.00 O ATOM 684 CB ASP A 50 -3.409 8.605 -6.132 1.00 0.00 C ATOM 685 CG ASP A 50 -3.497 10.107 -6.008 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.256 10.726 -6.773 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.785 10.673 -5.159 1.00 0.00 O ATOM 0 H ASP A 50 -5.699 8.045 -5.328 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.632 8.649 -7.928 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.499 8.157 -5.142 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.426 8.333 -6.517 1.00 0.00 H new ATOM 692 N ARG A 51 -4.407 5.597 -6.837 1.00 0.00 N ATOM 693 CA ARG A 51 -4.040 4.228 -7.192 1.00 0.00 C ATOM 694 C ARG A 51 -2.548 4.052 -7.476 1.00 0.00 C ATOM 695 O ARG A 51 -2.154 3.359 -8.419 1.00 0.00 O ATOM 696 CB ARG A 51 -4.885 3.746 -8.353 1.00 0.00 C ATOM 697 CG ARG A 51 -6.327 3.584 -7.948 1.00 0.00 C ATOM 698 CD ARG A 51 -6.660 2.143 -7.621 1.00 0.00 C ATOM 699 NE ARG A 51 -6.204 1.219 -8.656 1.00 0.00 N ATOM 700 CZ ARG A 51 -6.286 -0.104 -8.554 1.00 0.00 C ATOM 701 NH1 ARG A 51 -6.887 -0.652 -7.507 1.00 0.00 N ATOM 702 NH2 ARG A 51 -5.800 -0.869 -9.514 1.00 0.00 N ATOM 0 H ARG A 51 -4.976 5.665 -5.993 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.245 3.608 -6.319 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.814 4.456 -9.177 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.498 2.794 -8.717 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.534 4.211 -7.081 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.973 3.932 -8.754 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.202 1.874 -6.669 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.738 2.041 -7.496 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.799 1.611 -9.506 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.286 -0.059 -6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -6.950 -1.667 -7.429 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.363 -0.445 -10.332 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.862 -1.884 -9.438 1.00 0.00 H new ATOM 716 N LYS A 52 -1.723 4.629 -6.617 1.00 0.00 N ATOM 717 CA LYS A 52 -0.282 4.487 -6.728 1.00 0.00 C ATOM 718 C LYS A 52 0.182 3.638 -5.565 1.00 0.00 C ATOM 719 O LYS A 52 -0.070 3.965 -4.405 1.00 0.00 O ATOM 720 CB LYS A 52 0.403 5.855 -6.757 1.00 0.00 C ATOM 721 CG LYS A 52 0.064 6.664 -8.000 1.00 0.00 C ATOM 722 CD LYS A 52 0.555 8.100 -7.904 1.00 0.00 C ATOM 723 CE LYS A 52 0.256 8.863 -9.184 1.00 0.00 C ATOM 724 NZ LYS A 52 0.509 10.320 -9.042 1.00 0.00 N ATOM 0 H LYS A 52 -2.030 5.203 -5.832 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.012 3.999 -7.665 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.111 6.420 -5.872 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.483 5.716 -6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.509 6.188 -8.874 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.016 6.660 -8.150 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.076 8.596 -7.060 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.628 8.109 -7.713 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.870 8.467 -9.993 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.785 8.703 -9.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.292 10.799 -9.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.095 10.705 -8.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.508 10.477 -8.799 1.00 0.00 H new ATOM 738 N TRP A 53 0.751 2.489 -5.882 1.00 0.00 N ATOM 739 CA TRP A 53 1.119 1.527 -4.860 1.00 0.00 C ATOM 740 C TRP A 53 2.516 0.939 -5.000 1.00 0.00 C ATOM 741 O TRP A 53 3.233 1.168 -5.978 1.00 0.00 O ATOM 742 CB TRP A 53 0.097 0.404 -4.924 1.00 0.00 C ATOM 743 CG TRP A 53 0.110 -0.332 -6.212 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.237 0.113 -7.455 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.525 -1.656 -6.358 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.070 -0.897 -8.367 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.406 -2.003 -7.711 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.981 -2.574 -5.448 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.745 -3.268 -8.176 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.324 -3.833 -5.894 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.202 -4.174 -7.255 1.00 0.00 C ATOM 0 H TRP A 53 0.968 2.200 -6.836 1.00 0.00 H new ATOM 0 HA TRP A 53 1.128 2.053 -3.905 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.287 -0.297 -4.111 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -0.898 0.818 -4.761 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.589 1.108 -7.685 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.267 -0.836 -9.366 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.070 -2.317 -4.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.652 -3.526 -9.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.691 -4.566 -5.191 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.474 -5.168 -7.579 1.00 0.00 H new ATOM 762 N GLY A 54 2.854 0.147 -3.990 1.00 0.00 N ATOM 763 CA GLY A 54 4.121 -0.548 -3.923 1.00 0.00 C ATOM 764 C GLY A 54 4.038 -1.675 -2.916 1.00 0.00 C ATOM 765 O GLY A 54 3.368 -1.548 -1.899 1.00 0.00 O ATOM 0 H GLY A 54 2.246 -0.029 -3.190 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.381 -0.944 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.912 0.146 -3.640 1.00 0.00 H new ATOM 769 N PHE A 55 4.702 -2.775 -3.204 1.00 0.00 N ATOM 770 CA PHE A 55 4.714 -3.949 -2.344 1.00 0.00 C ATOM 771 C PHE A 55 5.275 -3.656 -0.957 1.00 0.00 C ATOM 772 O PHE A 55 6.021 -2.699 -0.754 1.00 0.00 O ATOM 773 CB PHE A 55 5.548 -5.043 -2.997 1.00 0.00 C ATOM 774 CG PHE A 55 4.821 -5.824 -4.056 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.438 -5.792 -4.144 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.524 -6.616 -4.943 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.774 -6.534 -5.104 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.866 -7.363 -5.901 1.00 0.00 C ATOM 779 CZ PHE A 55 3.489 -7.321 -5.981 1.00 0.00 C ATOM 0 H PHE A 55 5.257 -2.884 -4.053 1.00 0.00 H new ATOM 0 HA PHE A 55 3.680 -4.269 -2.219 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.436 -4.592 -3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.892 -5.732 -2.225 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.873 -5.181 -3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.602 -6.652 -4.887 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.696 -6.497 -5.166 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.429 -7.979 -6.587 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.973 -7.904 -6.729 1.00 0.00 H new ATOM 789 N CYS A 56 4.918 -4.514 -0.010 1.00 0.00 N ATOM 790 CA CYS A 56 5.372 -4.393 1.365 1.00 0.00 C ATOM 791 C CYS A 56 6.710 -5.116 1.525 1.00 0.00 C ATOM 792 O CYS A 56 6.774 -6.337 1.390 1.00 0.00 O ATOM 793 CB CYS A 56 4.334 -4.998 2.315 1.00 0.00 C ATOM 794 SG CYS A 56 4.547 -4.525 4.062 1.00 0.00 S ATOM 0 H CYS A 56 4.306 -5.313 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 56 5.500 -3.339 1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.339 -4.695 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.378 -6.084 2.237 1.00 0.00 H new