USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0216 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.889 K(o=0.89,f=-0.097) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0734 X(o=-0.073,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.631 5.578 -1.901 1.00 0.00 N ATOM 64 CA CYS A 4 -8.642 5.271 -2.941 1.00 0.00 C ATOM 65 C CYS A 4 -9.212 4.313 -4.010 1.00 0.00 C ATOM 66 O CYS A 4 -9.559 3.171 -3.705 1.00 0.00 O ATOM 67 CB CYS A 4 -7.404 4.657 -2.270 1.00 0.00 C ATOM 68 SG CYS A 4 -6.579 5.723 -1.055 1.00 0.00 S ATOM 0 HA CYS A 4 -8.372 6.193 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.699 3.731 -1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.685 4.391 -3.044 1.00 0.00 H new ATOM 73 N ALA A 5 -9.297 4.762 -5.267 1.00 0.00 N ATOM 74 CA ALA A 5 -9.861 4.037 -6.420 1.00 0.00 C ATOM 75 C ALA A 5 -8.973 2.881 -6.963 1.00 0.00 C ATOM 76 O ALA A 5 -8.873 2.667 -8.176 1.00 0.00 O ATOM 77 CB ALA A 5 -10.195 5.086 -7.493 1.00 0.00 C ATOM 0 H ALA A 5 -8.958 5.689 -5.525 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.759 3.511 -6.097 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.617 4.590 -8.367 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.919 5.797 -7.094 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.286 5.616 -7.779 1.00 0.00 H new ATOM 83 N CYS A 6 -8.299 2.143 -6.077 1.00 0.00 N ATOM 84 CA CYS A 6 -7.408 1.022 -6.397 1.00 0.00 C ATOM 85 C CYS A 6 -8.129 -0.178 -7.062 1.00 0.00 C ATOM 86 O CYS A 6 -9.339 -0.354 -6.871 1.00 0.00 O ATOM 87 CB CYS A 6 -6.712 0.597 -5.094 1.00 0.00 C ATOM 88 SG CYS A 6 -5.513 1.804 -4.463 1.00 0.00 S ATOM 0 H CYS A 6 -8.361 2.317 -5.074 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.685 1.357 -7.140 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.470 0.422 -4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.202 -0.352 -5.260 1.00 0.00 H new ATOM 93 N PRO A 7 -7.405 -1.033 -7.818 1.00 0.00 N ATOM 94 CA PRO A 7 -7.986 -2.184 -8.516 1.00 0.00 C ATOM 95 C PRO A 7 -8.404 -3.322 -7.566 1.00 0.00 C ATOM 96 O PRO A 7 -7.897 -3.448 -6.447 1.00 0.00 O ATOM 97 CB PRO A 7 -6.903 -2.642 -9.503 1.00 0.00 C ATOM 98 CG PRO A 7 -5.601 -2.232 -8.818 1.00 0.00 C ATOM 99 CD PRO A 7 -5.984 -0.920 -8.137 1.00 0.00 C ATOM 0 HA PRO A 7 -8.912 -1.903 -9.018 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.945 -3.718 -9.674 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.015 -2.160 -10.474 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.268 -2.980 -8.099 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.791 -2.096 -9.535 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.393 -0.761 -7.235 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.798 -0.070 -8.794 1.00 0.00 H new ATOM 107 N LYS A 8 -9.304 -4.192 -8.047 1.00 0.00 N ATOM 108 CA LYS A 8 -9.814 -5.389 -7.341 1.00 0.00 C ATOM 109 C LYS A 8 -8.934 -6.644 -7.529 1.00 0.00 C ATOM 110 O LYS A 8 -9.118 -7.643 -6.836 1.00 0.00 O ATOM 111 CB LYS A 8 -11.265 -5.631 -7.807 1.00 0.00 C ATOM 112 CG LYS A 8 -12.097 -6.462 -6.813 1.00 0.00 C ATOM 113 CD LYS A 8 -13.528 -6.733 -7.306 1.00 0.00 C ATOM 114 CE LYS A 8 -14.369 -5.453 -7.406 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.762 -5.750 -7.830 1.00 0.00 N ATOM 0 H LYS A 8 -9.716 -4.082 -8.974 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.783 -5.197 -6.268 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.754 -4.669 -7.963 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.249 -6.140 -8.771 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.595 -7.412 -6.633 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.141 -5.939 -5.858 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.487 -7.214 -8.283 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.016 -7.432 -6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.381 -4.948 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.909 -4.768 -8.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.304 -4.864 -7.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.750 -6.210 -8.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.208 -6.384 -7.137 1.00 0.00 H new ATOM 129 N ILE A 9 -7.973 -6.592 -8.458 1.00 0.00 N ATOM 130 CA ILE A 9 -7.007 -7.659 -8.788 1.00 0.00 C ATOM 131 C ILE A 9 -6.225 -8.086 -7.529 1.00 0.00 C ATOM 132 O ILE A 9 -5.942 -7.258 -6.665 1.00 0.00 O ATOM 133 CB ILE A 9 -6.062 -7.171 -9.921 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.867 -6.794 -11.194 1.00 0.00 C ATOM 135 CG2 ILE A 9 -5.002 -8.233 -10.278 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.051 -6.055 -12.264 1.00 0.00 C ATOM 0 H ILE A 9 -7.836 -5.761 -9.034 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.541 -8.539 -9.148 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.550 -6.285 -9.545 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.278 -7.704 -11.632 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.712 -6.170 -10.903 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.361 -7.854 -11.074 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.397 -8.453 -9.398 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.498 -9.143 -10.614 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.690 -5.830 -13.118 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.662 -5.126 -11.847 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.221 -6.684 -12.587 1.00 0.00 H new ATOM 148 N LEU A 10 -5.860 -9.366 -7.415 1.00 0.00 N ATOM 149 CA LEU A 10 -5.027 -9.894 -6.326 1.00 0.00 C ATOM 150 C LEU A 10 -3.534 -9.815 -6.692 1.00 0.00 C ATOM 151 O LEU A 10 -3.070 -10.539 -7.578 1.00 0.00 O ATOM 152 CB LEU A 10 -5.429 -11.354 -6.017 1.00 0.00 C ATOM 153 CG LEU A 10 -6.607 -11.514 -5.038 1.00 0.00 C ATOM 154 CD1 LEU A 10 -7.927 -10.948 -5.566 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.825 -13.000 -4.744 1.00 0.00 C ATOM 0 H LEU A 10 -6.139 -10.079 -8.089 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.190 -9.285 -5.437 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.685 -11.850 -6.953 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.563 -11.874 -5.607 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.335 -10.951 -4.145 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.710 -11.097 -4.823 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.813 -9.882 -5.764 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.200 -11.461 -6.488 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.658 -13.115 -4.051 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.049 -13.525 -5.672 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.923 -13.419 -4.299 1.00 0.00 H new ATOM 167 N LYS A 11 -2.774 -8.974 -5.979 1.00 0.00 N ATOM 168 CA LYS A 11 -1.302 -8.945 -6.001 1.00 0.00 C ATOM 169 C LYS A 11 -0.747 -8.839 -4.563 1.00 0.00 C ATOM 170 O LYS A 11 -0.318 -7.756 -4.158 1.00 0.00 O ATOM 171 CB LYS A 11 -0.827 -7.815 -6.936 1.00 0.00 C ATOM 172 CG LYS A 11 0.653 -7.976 -7.325 1.00 0.00 C ATOM 173 CD LYS A 11 1.259 -6.687 -7.901 1.00 0.00 C ATOM 174 CE LYS A 11 0.548 -6.233 -9.184 1.00 0.00 C ATOM 175 NZ LYS A 11 1.154 -4.990 -9.732 1.00 0.00 N ATOM 0 H LYS A 11 -3.175 -8.275 -5.353 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.906 -9.877 -6.405 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.440 -7.807 -7.837 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.971 -6.853 -6.445 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.224 -8.280 -6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.746 -8.776 -8.059 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.199 -5.895 -7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.316 -6.847 -8.111 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.602 -7.025 -9.931 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.508 -6.063 -8.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.650 -4.711 -10.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.080 -4.228 -9.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.156 -5.161 -9.954 1.00 0.00 H new ATOM 189 N PRO A 12 -0.769 -9.935 -3.772 1.00 0.00 N ATOM 190 CA PRO A 12 -0.317 -9.948 -2.375 1.00 0.00 C ATOM 191 C PRO A 12 1.208 -9.768 -2.246 1.00 0.00 C ATOM 192 O PRO A 12 1.977 -10.731 -2.190 1.00 0.00 O ATOM 193 CB PRO A 12 -0.834 -11.265 -1.787 1.00 0.00 C ATOM 194 CG PRO A 12 -0.918 -12.189 -3.000 1.00 0.00 C ATOM 195 CD PRO A 12 -1.324 -11.238 -4.124 1.00 0.00 C ATOM 0 HA PRO A 12 -0.715 -9.101 -1.816 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.157 -11.659 -1.029 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.806 -11.138 -1.311 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.036 -12.674 -3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.653 -12.981 -2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.936 -11.580 -5.083 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.409 -11.187 -4.219 1.00 0.00 H new ATOM 203 N VAL A 13 1.650 -8.510 -2.219 1.00 0.00 N ATOM 204 CA VAL A 13 3.052 -8.077 -2.136 1.00 0.00 C ATOM 205 C VAL A 13 3.567 -8.006 -0.694 1.00 0.00 C ATOM 206 O VAL A 13 2.801 -7.785 0.247 1.00 0.00 O ATOM 207 CB VAL A 13 3.229 -6.700 -2.810 1.00 0.00 C ATOM 208 CG1 VAL A 13 3.133 -6.817 -4.334 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.239 -5.628 -2.329 1.00 0.00 C ATOM 0 H VAL A 13 1.006 -7.720 -2.256 1.00 0.00 H new ATOM 0 HA VAL A 13 3.641 -8.830 -2.660 1.00 0.00 H new ATOM 0 HB VAL A 13 4.225 -6.372 -2.513 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.261 -5.832 -4.783 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.913 -7.486 -4.697 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.156 -7.216 -4.607 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.433 -4.692 -2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.220 -5.955 -2.536 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.361 -5.475 -1.257 1.00 0.00 H new ATOM 219 N CYS A 14 4.886 -8.136 -0.527 1.00 0.00 N ATOM 220 CA CYS A 14 5.603 -7.861 0.720 1.00 0.00 C ATOM 221 C CYS A 14 5.799 -6.344 0.914 1.00 0.00 C ATOM 222 O CYS A 14 6.584 -5.714 0.198 1.00 0.00 O ATOM 223 CB CYS A 14 6.949 -8.601 0.697 1.00 0.00 C ATOM 224 SG CYS A 14 7.893 -8.475 2.240 1.00 0.00 S ATOM 0 H CYS A 14 5.502 -8.445 -1.279 1.00 0.00 H new ATOM 0 HA CYS A 14 5.016 -8.220 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.768 -9.654 0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.554 -8.206 -0.119 1.00 0.00 H new ATOM 0 HG CYS A 14 9.008 -9.132 2.121 1.00 0.00 H new ATOM 229 N GLY A 15 5.079 -5.744 1.865 1.00 0.00 N ATOM 230 CA GLY A 15 5.222 -4.339 2.255 1.00 0.00 C ATOM 231 C GLY A 15 6.453 -4.073 3.126 1.00 0.00 C ATOM 232 O GLY A 15 6.913 -4.948 3.862 1.00 0.00 O ATOM 0 H GLY A 15 4.362 -6.235 2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.282 -3.724 1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.329 -4.027 2.796 1.00 0.00 H new ATOM 236 N SER A 16 6.964 -2.838 3.074 1.00 0.00 N ATOM 237 CA SER A 16 8.235 -2.430 3.703 1.00 0.00 C ATOM 238 C SER A 16 8.282 -2.649 5.227 1.00 0.00 C ATOM 239 O SER A 16 9.323 -3.021 5.776 1.00 0.00 O ATOM 240 CB SER A 16 8.510 -0.960 3.358 1.00 0.00 C ATOM 241 OG SER A 16 9.826 -0.587 3.732 1.00 0.00 O ATOM 0 H SER A 16 6.499 -2.074 2.584 1.00 0.00 H new ATOM 0 HA SER A 16 9.015 -3.075 3.298 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.374 -0.802 2.288 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.789 -0.322 3.868 1.00 0.00 H new ATOM 0 HG SER A 16 9.978 0.353 3.501 1.00 0.00 H new ATOM 247 N ASP A 17 7.149 -2.491 5.920 1.00 0.00 N ATOM 248 CA ASP A 17 7.000 -2.735 7.367 1.00 0.00 C ATOM 249 C ASP A 17 6.982 -4.230 7.772 1.00 0.00 C ATOM 250 O ASP A 17 6.942 -4.546 8.963 1.00 0.00 O ATOM 251 CB ASP A 17 5.738 -2.013 7.866 1.00 0.00 C ATOM 252 CG ASP A 17 5.959 -0.494 7.923 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.523 -0.005 8.932 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.576 0.214 6.963 1.00 0.00 O ATOM 0 H ASP A 17 6.282 -2.181 5.481 1.00 0.00 H new ATOM 0 HA ASP A 17 7.891 -2.333 7.848 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.901 -2.238 7.205 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.471 -2.383 8.856 1.00 0.00 H new ATOM 259 N GLY A 18 7.026 -5.158 6.807 1.00 0.00 N ATOM 260 CA GLY A 18 7.054 -6.610 7.026 1.00 0.00 C ATOM 261 C GLY A 18 5.678 -7.282 6.947 1.00 0.00 C ATOM 262 O GLY A 18 5.508 -8.395 7.454 1.00 0.00 O ATOM 0 H GLY A 18 7.044 -4.910 5.818 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.712 -7.066 6.286 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.489 -6.811 8.005 1.00 0.00 H new ATOM 266 N ARG A 19 4.688 -6.607 6.344 1.00 0.00 N ATOM 267 CA ARG A 19 3.271 -7.015 6.276 1.00 0.00 C ATOM 268 C ARG A 19 2.801 -7.152 4.827 1.00 0.00 C ATOM 269 O ARG A 19 3.348 -6.502 3.938 1.00 0.00 O ATOM 270 CB ARG A 19 2.384 -6.005 7.036 1.00 0.00 C ATOM 271 CG ARG A 19 2.994 -5.501 8.357 1.00 0.00 C ATOM 272 CD ARG A 19 1.947 -4.856 9.277 1.00 0.00 C ATOM 273 NE ARG A 19 1.041 -5.856 9.882 1.00 0.00 N ATOM 274 CZ ARG A 19 1.247 -6.579 10.970 1.00 0.00 C ATOM 275 NH1 ARG A 19 2.340 -6.482 11.674 1.00 0.00 N ATOM 276 NH2 ARG A 19 0.348 -7.428 11.378 1.00 0.00 N ATOM 0 H ARG A 19 4.858 -5.721 5.868 1.00 0.00 H new ATOM 0 HA ARG A 19 3.180 -7.992 6.751 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.189 -5.150 6.389 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.421 -6.470 7.247 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.467 -6.334 8.877 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.778 -4.776 8.139 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.453 -4.302 10.068 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.361 -4.135 8.707 1.00 0.00 H new ATOM 0 HE ARG A 19 0.153 -6.006 9.404 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.073 -5.831 11.391 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.462 -7.057 12.508 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.522 -7.539 10.858 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.514 -7.982 12.218 1.00 0.00 H new ATOM 290 N THR A 20 1.785 -7.970 4.572 1.00 0.00 N ATOM 291 CA THR A 20 1.189 -8.156 3.242 1.00 0.00 C ATOM 292 C THR A 20 0.073 -7.141 2.960 1.00 0.00 C ATOM 293 O THR A 20 -0.676 -6.753 3.861 1.00 0.00 O ATOM 294 CB THR A 20 0.649 -9.586 3.098 1.00 0.00 C ATOM 295 OG1 THR A 20 -0.088 -9.976 4.241 1.00 0.00 O ATOM 296 CG2 THR A 20 1.791 -10.589 2.915 1.00 0.00 C ATOM 0 H THR A 20 1.340 -8.536 5.294 1.00 0.00 H new ATOM 0 HA THR A 20 1.977 -7.988 2.508 1.00 0.00 H new ATOM 0 HB THR A 20 0.002 -9.587 2.221 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.421 -10.890 4.120 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.380 -11.594 2.816 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.356 -10.337 2.017 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.451 -10.551 3.782 1.00 0.00 H new ATOM 304 N TYR A 21 -0.063 -6.731 1.692 1.00 0.00 N ATOM 305 CA TYR A 21 -1.098 -5.805 1.203 1.00 0.00 C ATOM 306 C TYR A 21 -1.658 -6.257 -0.146 1.00 0.00 C ATOM 307 O TYR A 21 -0.947 -6.868 -0.947 1.00 0.00 O ATOM 308 CB TYR A 21 -0.527 -4.377 1.104 1.00 0.00 C ATOM 309 CG TYR A 21 -0.067 -3.776 2.422 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.982 -3.090 3.247 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.275 -3.915 2.832 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.563 -2.561 4.484 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.696 -3.388 4.069 1.00 0.00 C ATOM 314 CZ TYR A 21 0.778 -2.714 4.901 1.00 0.00 C ATOM 315 OH TYR A 21 1.191 -2.227 6.104 1.00 0.00 O ATOM 0 H TYR A 21 0.565 -7.044 0.952 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.921 -5.807 1.918 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.315 -4.386 0.412 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.288 -3.727 0.671 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.007 -2.970 2.930 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.982 -4.427 2.196 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.268 -2.038 5.114 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.724 -3.500 4.381 1.00 0.00 H new ATOM 0 HH TYR A 21 2.143 -2.423 6.227 1.00 0.00 H new ATOM 325 N ALA A 22 -2.945 -5.976 -0.385 1.00 0.00 N ATOM 326 CA ALA A 22 -3.707 -6.588 -1.476 1.00 0.00 C ATOM 327 C ALA A 22 -3.195 -6.222 -2.886 1.00 0.00 C ATOM 328 O ALA A 22 -3.274 -7.041 -3.802 1.00 0.00 O ATOM 329 CB ALA A 22 -5.189 -6.224 -1.318 1.00 0.00 C ATOM 0 H ALA A 22 -3.486 -5.317 0.174 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.569 -7.666 -1.397 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.763 -6.676 -2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.555 -6.596 -0.361 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.303 -5.141 -1.354 1.00 0.00 H new ATOM 335 N ASN A 23 -2.668 -5.000 -3.039 1.00 0.00 N ATOM 336 CA ASN A 23 -1.905 -4.496 -4.186 1.00 0.00 C ATOM 337 C ASN A 23 -0.825 -3.498 -3.719 1.00 0.00 C ATOM 338 O ASN A 23 -0.831 -3.044 -2.573 1.00 0.00 O ATOM 339 CB ASN A 23 -2.872 -3.810 -5.175 1.00 0.00 C ATOM 340 CG ASN A 23 -3.744 -4.792 -5.929 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.296 -5.476 -6.837 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.012 -4.860 -5.609 1.00 0.00 N ATOM 0 H ASN A 23 -2.771 -4.290 -2.314 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.407 -5.330 -4.681 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.508 -3.114 -4.628 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -2.295 -3.222 -5.889 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.634 -5.487 -6.119 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.378 -4.286 -4.850 1.00 0.00 H new ATOM 349 N SER A 24 0.049 -3.062 -4.630 1.00 0.00 N ATOM 350 CA SER A 24 0.916 -1.892 -4.418 1.00 0.00 C ATOM 351 C SER A 24 0.128 -0.582 -4.263 1.00 0.00 C ATOM 352 O SER A 24 0.506 0.273 -3.466 1.00 0.00 O ATOM 353 CB SER A 24 1.930 -1.780 -5.561 1.00 0.00 C ATOM 354 OG SER A 24 1.262 -1.824 -6.815 1.00 0.00 O ATOM 0 H SER A 24 0.178 -3.509 -5.538 1.00 0.00 H new ATOM 0 HA SER A 24 1.441 -2.048 -3.476 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.489 -0.849 -5.471 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.653 -2.593 -5.497 1.00 0.00 H new ATOM 0 HG SER A 24 1.919 -1.750 -7.538 1.00 0.00 H new ATOM 360 N CYS A 25 -1.011 -0.442 -4.949 1.00 0.00 N ATOM 361 CA CYS A 25 -1.909 0.713 -4.838 1.00 0.00 C ATOM 362 C CYS A 25 -2.399 0.944 -3.402 1.00 0.00 C ATOM 363 O CYS A 25 -2.227 2.027 -2.840 1.00 0.00 O ATOM 364 CB CYS A 25 -3.092 0.507 -5.790 1.00 0.00 C ATOM 365 SG CYS A 25 -4.166 1.954 -5.989 1.00 0.00 S ATOM 0 H CYS A 25 -1.342 -1.144 -5.611 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.353 1.608 -5.115 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.707 0.220 -6.769 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.692 -0.327 -5.426 1.00 0.00 H new ATOM 370 N ILE A 26 -3.002 -0.086 -2.795 1.00 0.00 N ATOM 371 CA ILE A 26 -3.533 0.017 -1.424 1.00 0.00 C ATOM 372 C ILE A 26 -2.429 0.294 -0.389 1.00 0.00 C ATOM 373 O ILE A 26 -2.661 1.043 0.556 1.00 0.00 O ATOM 374 CB ILE A 26 -4.433 -1.188 -1.053 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.485 -0.833 0.024 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.637 -2.400 -0.550 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.552 0.173 -0.431 1.00 0.00 C ATOM 0 H ILE A 26 -3.136 -1.000 -3.228 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.184 0.891 -1.400 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.932 -1.447 -1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.981 -1.749 0.344 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.971 -0.428 0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.324 -3.211 -0.307 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.947 -2.730 -1.327 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.074 -2.121 0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.246 0.362 0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.071 1.107 -0.722 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.097 -0.235 -1.282 1.00 0.00 H new ATOM 389 N ALA A 27 -1.202 -0.198 -0.607 1.00 0.00 N ATOM 390 CA ALA A 27 -0.044 0.168 0.210 1.00 0.00 C ATOM 391 C ALA A 27 0.218 1.687 0.164 1.00 0.00 C ATOM 392 O ALA A 27 0.314 2.323 1.216 1.00 0.00 O ATOM 393 CB ALA A 27 1.172 -0.659 -0.224 1.00 0.00 C ATOM 0 H ALA A 27 -0.988 -0.859 -1.354 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.250 -0.067 1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.034 -0.386 0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.956 -1.719 -0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.391 -0.460 -1.273 1.00 0.00 H new ATOM 399 N ARG A 28 0.250 2.299 -1.032 1.00 0.00 N ATOM 400 CA ARG A 28 0.396 3.761 -1.200 1.00 0.00 C ATOM 401 C ARG A 28 -0.764 4.555 -0.584 1.00 0.00 C ATOM 402 O ARG A 28 -0.535 5.633 -0.039 1.00 0.00 O ATOM 403 CB ARG A 28 0.577 4.139 -2.681 1.00 0.00 C ATOM 404 CG ARG A 28 1.817 3.495 -3.324 1.00 0.00 C ATOM 405 CD ARG A 28 2.053 3.989 -4.758 1.00 0.00 C ATOM 406 NE ARG A 28 2.751 5.290 -4.791 1.00 0.00 N ATOM 407 CZ ARG A 28 2.258 6.496 -5.016 1.00 0.00 C ATOM 408 NH1 ARG A 28 0.986 6.711 -5.204 1.00 0.00 N ATOM 409 NH2 ARG A 28 3.054 7.525 -5.057 1.00 0.00 N ATOM 0 H ARG A 28 0.175 1.794 -1.915 1.00 0.00 H new ATOM 0 HA ARG A 28 1.297 4.037 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.311 3.838 -3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.653 5.223 -2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.695 3.716 -2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.699 2.411 -3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.640 3.250 -5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.096 4.079 -5.272 1.00 0.00 H new ATOM 0 HE ARG A 28 3.755 5.253 -4.615 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.328 5.932 -5.181 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.649 7.658 -5.374 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.056 7.400 -4.916 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.675 8.456 -5.230 1.00 0.00 H new ATOM 423 N CYS A 29 -1.985 4.010 -0.608 1.00 0.00 N ATOM 424 CA CYS A 29 -3.151 4.560 0.096 1.00 0.00 C ATOM 425 C CYS A 29 -2.940 4.563 1.623 1.00 0.00 C ATOM 426 O CYS A 29 -3.160 5.579 2.287 1.00 0.00 O ATOM 427 CB CYS A 29 -4.398 3.743 -0.266 1.00 0.00 C ATOM 428 SG CYS A 29 -5.963 4.402 0.365 1.00 0.00 S ATOM 0 H CYS A 29 -2.196 3.158 -1.127 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.286 5.595 -0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.464 3.672 -1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.271 2.729 0.112 1.00 0.00 H new ATOM 433 N ASN A 30 -2.494 3.430 2.184 1.00 0.00 N ATOM 434 CA ASN A 30 -2.209 3.265 3.612 1.00 0.00 C ATOM 435 C ASN A 30 -1.011 4.110 4.104 1.00 0.00 C ATOM 436 O ASN A 30 -1.009 4.544 5.258 1.00 0.00 O ATOM 437 CB ASN A 30 -1.970 1.769 3.912 1.00 0.00 C ATOM 438 CG ASN A 30 -3.210 0.885 3.849 1.00 0.00 C ATOM 439 OD1 ASN A 30 -3.205 -0.200 3.287 1.00 0.00 O ATOM 440 ND2 ASN A 30 -4.301 1.272 4.476 1.00 0.00 N ATOM 0 H ASN A 30 -2.318 2.584 1.642 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.078 3.631 4.158 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.235 1.386 3.204 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.531 1.680 4.906 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.124 0.669 4.487 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.323 2.175 4.951 1.00 0.00 H new ATOM 447 N GLY A 31 -0.011 4.352 3.248 1.00 0.00 N ATOM 448 CA GLY A 31 1.190 5.155 3.537 1.00 0.00 C ATOM 449 C GLY A 31 2.519 4.382 3.478 1.00 0.00 C ATOM 450 O GLY A 31 3.462 4.734 4.189 1.00 0.00 O ATOM 0 H GLY A 31 -0.013 3.981 2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.236 5.981 2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.086 5.593 4.530 1.00 0.00 H new ATOM 454 N VAL A 32 2.603 3.326 2.660 1.00 0.00 N ATOM 455 CA VAL A 32 3.737 2.406 2.500 1.00 0.00 C ATOM 456 C VAL A 32 4.067 2.282 1.005 1.00 0.00 C ATOM 457 O VAL A 32 3.205 2.443 0.142 1.00 0.00 O ATOM 458 CB VAL A 32 3.400 1.021 3.110 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.619 0.088 3.181 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.828 1.124 4.532 1.00 0.00 C ATOM 0 H VAL A 32 1.826 3.074 2.049 1.00 0.00 H new ATOM 0 HA VAL A 32 4.607 2.796 3.029 1.00 0.00 H new ATOM 0 HB VAL A 32 2.653 0.607 2.433 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.322 -0.866 3.616 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.010 -0.077 2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.391 0.545 3.800 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.610 0.125 4.910 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.556 1.607 5.183 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.911 1.713 4.514 1.00 0.00 H new ATOM 470 N SER A 33 5.317 1.958 0.701 1.00 0.00 N ATOM 471 CA SER A 33 5.854 1.770 -0.659 1.00 0.00 C ATOM 472 C SER A 33 6.402 0.354 -0.882 1.00 0.00 C ATOM 473 O SER A 33 6.786 -0.335 0.067 1.00 0.00 O ATOM 474 CB SER A 33 6.939 2.815 -0.954 1.00 0.00 C ATOM 475 OG SER A 33 6.386 4.124 -0.946 1.00 0.00 O ATOM 0 H SER A 33 6.024 1.810 1.422 1.00 0.00 H new ATOM 0 HA SER A 33 5.024 1.906 -1.353 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.732 2.744 -0.209 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.393 2.612 -1.924 1.00 0.00 H new ATOM 0 HG SER A 33 7.091 4.778 -1.134 1.00 0.00 H new ATOM 481 N ILE A 34 6.446 -0.073 -2.151 1.00 0.00 N ATOM 482 CA ILE A 34 6.771 -1.447 -2.599 1.00 0.00 C ATOM 483 C ILE A 34 7.916 -1.472 -3.637 1.00 0.00 C ATOM 484 O ILE A 34 8.508 -2.520 -3.889 1.00 0.00 O ATOM 485 CB ILE A 34 5.483 -2.140 -3.133 1.00 0.00 C ATOM 486 CG1 ILE A 34 4.261 -2.032 -2.186 1.00 0.00 C ATOM 487 CG2 ILE A 34 5.692 -3.626 -3.484 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.392 -2.774 -0.854 1.00 0.00 C ATOM 0 H ILE A 34 6.248 0.552 -2.933 1.00 0.00 H new ATOM 0 HA ILE A 34 7.140 -2.009 -1.741 1.00 0.00 H new ATOM 0 HB ILE A 34 5.265 -1.578 -4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.077 -0.978 -1.978 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.383 -2.412 -2.709 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.756 -4.049 -3.850 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.456 -3.713 -4.256 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.012 -4.169 -2.594 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.484 -2.633 -0.268 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.541 -3.837 -1.043 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.245 -2.381 -0.301 1.00 0.00 H new