USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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 7 LYS NZ :NH3+ -120:sc= 0.592 (180deg=-0.0802) USER MOD Set 1.2: A 25 TYR OH : rot 150:sc= 0.859 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -11:sc= -0.148 USER MOD Single : A 23 ASN : amide:sc= -2.98! C(o=-3!,f=-6.5!) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00661 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 7 -2.356 -6.157 -6.556 1.00 0.00 N ATOM 109 CA LYS A 7 -3.808 -6.073 -6.427 1.00 0.00 C ATOM 110 C LYS A 7 -4.278 -6.869 -5.217 1.00 0.00 C ATOM 111 O LYS A 7 -3.785 -7.967 -4.960 1.00 0.00 O ATOM 112 CB LYS A 7 -4.534 -6.534 -7.703 1.00 0.00 C ATOM 113 CG LYS A 7 -4.198 -7.944 -8.180 1.00 0.00 C ATOM 114 CD LYS A 7 -2.888 -7.999 -8.962 1.00 0.00 C ATOM 115 CE LYS A 7 -2.830 -6.945 -10.065 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.026 -6.977 -10.952 1.00 0.00 N ATOM 0 HA LYS A 7 -4.063 -5.023 -6.280 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.608 -6.475 -7.530 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.302 -5.833 -8.505 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.132 -8.609 -7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.008 -8.315 -8.808 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.052 -7.853 -8.278 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.771 -8.989 -9.402 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.743 -5.957 -9.614 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.933 -7.101 -10.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.728 -7.168 -11.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.674 -7.726 -10.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.513 -6.059 -10.912 1.00 0.00 H new ATOM 130 N CYS A 8 -5.213 -6.301 -4.472 1.00 0.00 N ATOM 131 CA CYS A 8 -5.734 -6.944 -3.278 1.00 0.00 C ATOM 132 C CYS A 8 -7.257 -6.912 -3.249 1.00 0.00 C ATOM 133 O CYS A 8 -7.878 -5.943 -3.681 1.00 0.00 O ATOM 134 CB CYS A 8 -5.167 -6.268 -2.026 1.00 0.00 C ATOM 135 SG CYS A 8 -5.004 -4.455 -2.158 1.00 0.00 S ATOM 0 H CYS A 8 -5.628 -5.392 -4.675 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.422 -7.988 -3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.811 -6.502 -1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.187 -6.694 -1.810 1.00 0.00 H new ATOM 140 N ARG A 9 -7.854 -7.980 -2.736 1.00 0.00 N ATOM 141 CA ARG A 9 -9.309 -8.067 -2.649 1.00 0.00 C ATOM 142 C ARG A 9 -9.767 -7.855 -1.207 1.00 0.00 C ATOM 143 O ARG A 9 -10.910 -8.145 -0.854 1.00 0.00 O ATOM 144 CB ARG A 9 -9.829 -9.417 -3.183 1.00 0.00 C ATOM 145 CG ARG A 9 -9.627 -10.602 -2.242 1.00 0.00 C ATOM 146 CD ARG A 9 -8.195 -11.104 -2.248 1.00 0.00 C ATOM 147 NE ARG A 9 -7.839 -11.746 -3.517 1.00 0.00 N ATOM 148 CZ ARG A 9 -6.603 -12.149 -3.831 1.00 0.00 C ATOM 149 NH1 ARG A 9 -5.581 -11.868 -3.032 1.00 0.00 N ATOM 150 NH2 ARG A 9 -6.387 -12.801 -4.970 1.00 0.00 N ATOM 0 H ARG A 9 -7.358 -8.795 -2.375 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.727 -7.279 -3.275 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.893 -9.320 -3.398 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.331 -9.633 -4.128 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.903 -10.310 -1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.295 -11.412 -2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.518 -10.270 -2.062 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.057 -11.814 -1.432 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.579 -11.894 -4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.736 -11.342 -2.172 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.641 -12.179 -3.278 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.164 -12.993 -5.603 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.445 -13.109 -5.211 1.00 0.00 H new ATOM 164 N ARG A 10 -8.863 -7.338 -0.385 1.00 0.00 N ATOM 165 CA ARG A 10 -9.144 -7.066 1.018 1.00 0.00 C ATOM 166 C ARG A 10 -7.997 -6.278 1.622 1.00 0.00 C ATOM 167 O ARG A 10 -6.941 -6.139 1.009 1.00 0.00 O ATOM 168 CB ARG A 10 -9.358 -8.362 1.808 1.00 0.00 C ATOM 169 CG ARG A 10 -8.152 -9.278 1.782 1.00 0.00 C ATOM 170 CD ARG A 10 -8.502 -10.726 2.076 1.00 0.00 C ATOM 171 NE ARG A 10 -7.314 -11.573 1.971 1.00 0.00 N ATOM 172 CZ ARG A 10 -6.396 -11.693 2.930 1.00 0.00 C ATOM 173 NH1 ARG A 10 -6.635 -11.223 4.151 1.00 0.00 N ATOM 174 NH2 ARG A 10 -5.248 -12.309 2.673 1.00 0.00 N ATOM 0 H ARG A 10 -7.915 -7.096 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 10 -10.064 -6.483 1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.597 -8.115 2.842 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.219 -8.892 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.676 -9.216 0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.422 -8.930 2.513 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.926 -10.807 3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.264 -11.071 1.377 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.180 -12.105 1.111 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.524 -10.768 4.357 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.929 -11.318 4.881 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.070 -12.689 1.743 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.544 -12.402 3.405 1.00 0.00 H new ATOM 188 N ASP A 11 -8.213 -5.772 2.816 1.00 0.00 N ATOM 189 CA ASP A 11 -7.208 -4.982 3.525 1.00 0.00 C ATOM 190 C ASP A 11 -5.993 -5.814 3.920 1.00 0.00 C ATOM 191 O ASP A 11 -4.863 -5.476 3.563 1.00 0.00 O ATOM 192 CB ASP A 11 -7.826 -4.321 4.770 1.00 0.00 C ATOM 193 CG ASP A 11 -8.530 -5.301 5.707 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.674 -6.497 5.347 1.00 0.00 O ATOM 195 OD2 ASP A 11 -8.947 -4.876 6.796 1.00 0.00 O ATOM 0 H ASP A 11 -9.086 -5.891 3.330 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.864 -4.209 2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.041 -3.805 5.323 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.541 -3.563 4.450 1.00 0.00 H new ATOM 200 N SER A 12 -6.223 -6.886 4.659 1.00 0.00 N ATOM 201 CA SER A 12 -5.148 -7.752 5.120 1.00 0.00 C ATOM 202 C SER A 12 -4.668 -8.696 4.019 1.00 0.00 C ATOM 203 O SER A 12 -4.085 -9.747 4.297 1.00 0.00 O ATOM 204 CB SER A 12 -5.619 -8.552 6.335 1.00 0.00 C ATOM 205 OG SER A 12 -6.146 -7.697 7.337 1.00 0.00 O ATOM 0 H SER A 12 -7.153 -7.180 4.956 1.00 0.00 H new ATOM 0 HA SER A 12 -4.303 -7.122 5.400 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.380 -9.270 6.029 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.786 -9.124 6.743 1.00 0.00 H new ATOM 0 HG SER A 12 -6.442 -8.233 8.102 1.00 0.00 H new ATOM 211 N ASP A 13 -4.905 -8.314 2.772 1.00 0.00 N ATOM 212 CA ASP A 13 -4.480 -9.107 1.633 1.00 0.00 C ATOM 213 C ASP A 13 -3.008 -8.856 1.385 1.00 0.00 C ATOM 214 O ASP A 13 -2.256 -9.750 1.004 1.00 0.00 O ATOM 215 CB ASP A 13 -5.266 -8.700 0.396 1.00 0.00 C ATOM 216 CG ASP A 13 -5.487 -9.838 -0.571 1.00 0.00 C ATOM 217 OD1 ASP A 13 -5.344 -11.015 -0.180 1.00 0.00 O ATOM 218 OD2 ASP A 13 -5.874 -9.557 -1.716 1.00 0.00 O ATOM 0 H ASP A 13 -5.393 -7.453 2.525 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.656 -10.163 1.840 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.232 -8.300 0.703 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.736 -7.896 -0.115 1.00 0.00 H new ATOM 223 N CYS A 14 -2.619 -7.611 1.608 1.00 0.00 N ATOM 224 CA CYS A 14 -1.246 -7.190 1.415 1.00 0.00 C ATOM 225 C CYS A 14 -0.482 -7.291 2.732 1.00 0.00 C ATOM 226 O CYS A 14 -1.050 -7.052 3.800 1.00 0.00 O ATOM 227 CB CYS A 14 -1.220 -5.753 0.885 1.00 0.00 C ATOM 228 SG CYS A 14 0.190 -5.382 -0.207 1.00 0.00 S ATOM 0 H CYS A 14 -3.244 -6.870 1.926 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.764 -7.842 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.145 -5.562 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.200 -5.066 1.731 1.00 0.00 H new ATOM 233 N PRO A 15 0.812 -7.653 2.681 1.00 0.00 N ATOM 234 CA PRO A 15 1.650 -7.783 3.877 1.00 0.00 C ATOM 235 C PRO A 15 1.780 -6.463 4.634 1.00 0.00 C ATOM 236 O PRO A 15 1.514 -5.401 4.081 1.00 0.00 O ATOM 237 CB PRO A 15 3.012 -8.222 3.328 1.00 0.00 C ATOM 238 CG PRO A 15 2.991 -7.816 1.897 1.00 0.00 C ATOM 239 CD PRO A 15 1.563 -7.961 1.456 1.00 0.00 C ATOM 0 HA PRO A 15 1.225 -8.487 4.593 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.829 -7.740 3.864 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.153 -9.298 3.432 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.336 -6.789 1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.651 -8.446 1.301 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.317 -7.273 0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.351 -8.967 1.094 1.00 0.00 H new ATOM 247 N GLY A 16 2.184 -6.557 5.899 1.00 0.00 N ATOM 248 CA GLY A 16 2.338 -5.385 6.764 1.00 0.00 C ATOM 249 C GLY A 16 3.157 -4.250 6.164 1.00 0.00 C ATOM 250 O GLY A 16 3.064 -3.112 6.619 1.00 0.00 O ATOM 0 H GLY A 16 2.413 -7.441 6.353 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.348 -5.005 7.017 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.807 -5.699 7.697 1.00 0.00 H new ATOM 254 N ALA A 17 3.955 -4.553 5.146 1.00 0.00 N ATOM 255 CA ALA A 17 4.781 -3.549 4.487 1.00 0.00 C ATOM 256 C ALA A 17 3.923 -2.491 3.787 1.00 0.00 C ATOM 257 O ALA A 17 4.395 -1.389 3.495 1.00 0.00 O ATOM 258 CB ALA A 17 5.718 -4.213 3.489 1.00 0.00 C ATOM 0 H ALA A 17 4.047 -5.492 4.758 1.00 0.00 H new ATOM 0 HA ALA A 17 5.373 -3.046 5.252 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.330 -3.453 3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.364 -4.920 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.133 -4.743 2.737 1.00 0.00 H new ATOM 264 N CYS A 18 2.669 -2.835 3.515 1.00 0.00 N ATOM 265 CA CYS A 18 1.744 -1.927 2.851 1.00 0.00 C ATOM 266 C CYS A 18 0.315 -2.230 3.279 1.00 0.00 C ATOM 267 O CYS A 18 0.070 -3.134 4.071 1.00 0.00 O ATOM 268 CB CYS A 18 1.850 -2.067 1.328 1.00 0.00 C ATOM 269 SG CYS A 18 3.520 -1.867 0.667 1.00 0.00 S ATOM 0 H CYS A 18 2.268 -3.744 3.747 1.00 0.00 H new ATOM 0 HA CYS A 18 2.005 -0.908 3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.475 -3.049 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.198 -1.328 0.862 1.00 0.00 H new ATOM 0 HG CYS A 18 4.303 -1.408 1.598 1.00 0.00 H new ATOM 275 N ILE A 19 -0.627 -1.482 2.733 1.00 0.00 N ATOM 276 CA ILE A 19 -2.037 -1.683 3.037 1.00 0.00 C ATOM 277 C ILE A 19 -2.858 -1.523 1.770 1.00 0.00 C ATOM 278 O ILE A 19 -2.485 -0.758 0.879 1.00 0.00 O ATOM 279 CB ILE A 19 -2.591 -0.723 4.125 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.348 0.753 3.764 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.003 -1.052 5.491 1.00 0.00 C ATOM 282 CD1 ILE A 19 -0.949 1.256 4.062 1.00 0.00 C ATOM 0 H ILE A 19 -0.442 -0.726 2.074 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.120 -2.693 3.439 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.670 -0.873 4.171 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.551 0.891 2.702 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.064 1.369 4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.406 -0.366 6.236 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.263 -2.075 5.762 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.918 -0.951 5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.871 2.305 3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.745 1.155 5.128 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.224 0.670 3.497 1.00 0.00 H new ATOM 294 N CYS A 20 -3.960 -2.249 1.681 1.00 0.00 N ATOM 295 CA CYS A 20 -4.814 -2.178 0.506 1.00 0.00 C ATOM 296 C CYS A 20 -5.514 -0.823 0.452 1.00 0.00 C ATOM 297 O CYS A 20 -6.236 -0.451 1.375 1.00 0.00 O ATOM 298 CB CYS A 20 -5.841 -3.312 0.529 1.00 0.00 C ATOM 299 SG CYS A 20 -6.568 -3.708 -1.095 1.00 0.00 S ATOM 0 H CYS A 20 -4.284 -2.891 2.404 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.199 -2.289 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.365 -4.208 0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.643 -3.044 1.216 1.00 0.00 H new ATOM 304 N ARG A 21 -5.283 -0.085 -0.623 1.00 0.00 N ATOM 305 CA ARG A 21 -5.888 1.227 -0.795 1.00 0.00 C ATOM 306 C ARG A 21 -7.321 1.083 -1.308 1.00 0.00 C ATOM 307 O ARG A 21 -7.836 -0.026 -1.438 1.00 0.00 O ATOM 308 CB ARG A 21 -5.068 2.072 -1.772 1.00 0.00 C ATOM 309 CG ARG A 21 -3.590 2.187 -1.421 1.00 0.00 C ATOM 310 CD ARG A 21 -3.280 3.412 -0.565 1.00 0.00 C ATOM 311 NE ARG A 21 -3.508 3.192 0.865 1.00 0.00 N ATOM 312 CZ ARG A 21 -3.072 4.028 1.819 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.409 5.130 1.491 1.00 0.00 N ATOM 314 NH2 ARG A 21 -3.295 3.766 3.099 1.00 0.00 N ATOM 0 H ARG A 21 -4.679 -0.374 -1.392 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.904 1.729 0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.159 1.642 -2.770 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.497 3.073 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.276 1.289 -0.889 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.005 2.234 -2.340 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.241 3.701 -0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.896 4.246 -0.900 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.025 2.360 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.229 5.344 0.510 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.079 5.763 2.220 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.802 2.922 3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.959 4.408 3.817 1.00 0.00 H new ATOM 328 N GLY A 22 -7.953 2.209 -1.604 1.00 0.00 N ATOM 329 CA GLY A 22 -9.318 2.196 -2.100 1.00 0.00 C ATOM 330 C GLY A 22 -9.439 1.641 -3.509 1.00 0.00 C ATOM 331 O GLY A 22 -10.499 1.162 -3.901 1.00 0.00 O ATOM 0 H GLY A 22 -7.544 3.138 -1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.936 1.601 -1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.714 3.211 -2.081 1.00 0.00 H new ATOM 335 N ASN A 23 -8.359 1.723 -4.279 1.00 0.00 N ATOM 336 CA ASN A 23 -8.363 1.241 -5.662 1.00 0.00 C ATOM 337 C ASN A 23 -8.095 -0.264 -5.755 1.00 0.00 C ATOM 338 O ASN A 23 -7.765 -0.771 -6.827 1.00 0.00 O ATOM 339 CB ASN A 23 -7.328 2.006 -6.496 1.00 0.00 C ATOM 340 CG ASN A 23 -5.910 1.826 -5.986 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.598 2.167 -4.846 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.041 1.291 -6.828 1.00 0.00 N ATOM 0 H ASN A 23 -7.470 2.117 -3.973 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.361 1.422 -6.060 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.382 1.669 -7.531 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.578 3.067 -6.493 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.073 1.148 -6.540 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.339 1.021 -7.765 1.00 0.00 H new ATOM 349 N GLY A 24 -8.261 -0.970 -4.641 1.00 0.00 N ATOM 350 CA GLY A 24 -8.060 -2.414 -4.620 1.00 0.00 C ATOM 351 C GLY A 24 -6.629 -2.838 -4.906 1.00 0.00 C ATOM 352 O GLY A 24 -6.387 -3.937 -5.413 1.00 0.00 O ATOM 0 H GLY A 24 -8.533 -0.567 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.355 -2.798 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.719 -2.874 -5.356 1.00 0.00 H new ATOM 356 N TYR A 25 -5.673 -1.987 -4.562 1.00 0.00 N ATOM 357 CA TYR A 25 -4.266 -2.304 -4.765 1.00 0.00 C ATOM 358 C TYR A 25 -3.455 -1.903 -3.552 1.00 0.00 C ATOM 359 O TYR A 25 -3.859 -1.047 -2.764 1.00 0.00 O ATOM 360 CB TYR A 25 -3.670 -1.626 -6.002 1.00 0.00 C ATOM 361 CG TYR A 25 -3.977 -2.308 -7.323 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.276 -2.409 -7.810 1.00 0.00 C ATOM 363 CD2 TYR A 25 -2.954 -2.863 -8.081 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.543 -3.045 -9.009 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.212 -3.496 -9.281 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.507 -3.586 -9.740 1.00 0.00 C ATOM 367 OH TYR A 25 -4.769 -4.229 -10.933 1.00 0.00 O ATOM 0 H TYR A 25 -5.845 -1.074 -4.142 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.218 -3.382 -4.920 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.037 -0.601 -6.047 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.588 -1.573 -5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.090 -1.983 -7.242 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.936 -2.798 -7.725 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.558 -3.117 -9.371 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.402 -3.918 -9.857 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.999 -4.135 -11.531 1.00 0.00 H new ATOM 377 N CYS A 26 -2.315 -2.538 -3.423 1.00 0.00 N ATOM 378 CA CYS A 26 -1.402 -2.294 -2.324 1.00 0.00 C ATOM 379 C CYS A 26 -0.851 -0.884 -2.370 1.00 0.00 C ATOM 380 O CYS A 26 -0.427 -0.394 -3.420 1.00 0.00 O ATOM 381 CB CYS A 26 -0.233 -3.281 -2.350 1.00 0.00 C ATOM 382 SG CYS A 26 -0.686 -5.011 -2.003 1.00 0.00 S ATOM 0 H CYS A 26 -1.989 -3.245 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.971 -2.428 -1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.242 -3.234 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.510 -2.961 -1.620 1.00 0.00 H new ATOM 387 N GLY A 27 -0.843 -0.252 -1.219 1.00 0.00 N ATOM 388 CA GLY A 27 -0.322 1.079 -1.102 1.00 0.00 C ATOM 389 C GLY A 27 0.623 1.154 0.064 1.00 0.00 C ATOM 390 O GLY A 27 0.307 0.658 1.148 1.00 0.00 O ATOM 0 H GLY A 27 -1.196 -0.647 -0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.195 1.359 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.138 1.789 -0.967 1.00 0.00 H new ATOM 394 N SER A 28 1.781 1.748 -0.158 1.00 0.00 N ATOM 395 CA SER A 28 2.782 1.876 0.880 1.00 0.00 C ATOM 396 C SER A 28 2.242 2.703 2.036 1.00 0.00 C ATOM 397 O SER A 28 1.457 3.630 1.824 1.00 0.00 O ATOM 398 CB SER A 28 4.043 2.521 0.302 1.00 0.00 C ATOM 399 OG SER A 28 3.725 3.669 -0.472 1.00 0.00 O ATOM 0 H SER A 28 2.051 2.151 -1.055 1.00 0.00 H new ATOM 0 HA SER A 28 3.033 0.885 1.258 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.716 2.801 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.574 1.798 -0.317 1.00 0.00 H new ATOM 0 HG SER A 28 4.549 4.062 -0.828 1.00 0.00 H new