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= 0.0512 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.849 K(o=0.85,f=-5.3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0049 X(o=-0.0049,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0113 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -10.024 4.886 -1.332 1.00 0.00 N ATOM 64 CA CYS A 4 -9.175 4.527 -2.472 1.00 0.00 C ATOM 65 C CYS A 4 -9.921 3.540 -3.396 1.00 0.00 C ATOM 66 O CYS A 4 -10.052 2.360 -3.065 1.00 0.00 O ATOM 67 CB CYS A 4 -7.857 3.919 -1.947 1.00 0.00 C ATOM 68 SG CYS A 4 -7.147 4.689 -0.458 1.00 0.00 S ATOM 0 HA CYS A 4 -8.940 5.416 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.028 2.863 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.116 3.970 -2.745 1.00 0.00 H new ATOM 73 N ALA A 5 -10.446 4.002 -4.537 1.00 0.00 N ATOM 74 CA ALA A 5 -11.170 3.177 -5.519 1.00 0.00 C ATOM 75 C ALA A 5 -10.227 2.270 -6.356 1.00 0.00 C ATOM 76 O ALA A 5 -10.147 2.375 -7.584 1.00 0.00 O ATOM 77 CB ALA A 5 -12.047 4.099 -6.380 1.00 0.00 C ATOM 0 H ALA A 5 -10.379 4.982 -4.812 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.814 2.474 -4.991 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -12.591 3.503 -7.113 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.757 4.626 -5.742 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -11.417 4.823 -6.896 1.00 0.00 H new ATOM 83 N CYS A 6 -9.494 1.382 -5.680 1.00 0.00 N ATOM 84 CA CYS A 6 -8.552 0.426 -6.266 1.00 0.00 C ATOM 85 C CYS A 6 -9.240 -0.614 -7.186 1.00 0.00 C ATOM 86 O CYS A 6 -10.431 -0.902 -7.007 1.00 0.00 O ATOM 87 CB CYS A 6 -7.820 -0.265 -5.105 1.00 0.00 C ATOM 88 SG CYS A 6 -6.886 0.850 -4.016 1.00 0.00 S ATOM 0 H CYS A 6 -9.543 1.307 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.853 0.961 -6.909 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.551 -0.807 -4.505 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.134 -1.005 -5.517 1.00 0.00 H new ATOM 93 N PRO A 7 -8.508 -1.219 -8.146 1.00 0.00 N ATOM 94 CA PRO A 7 -9.045 -2.269 -9.020 1.00 0.00 C ATOM 95 C PRO A 7 -9.273 -3.595 -8.270 1.00 0.00 C ATOM 96 O PRO A 7 -8.778 -3.797 -7.156 1.00 0.00 O ATOM 97 CB PRO A 7 -8.004 -2.415 -10.139 1.00 0.00 C ATOM 98 CG PRO A 7 -6.692 -2.051 -9.449 1.00 0.00 C ATOM 99 CD PRO A 7 -7.116 -0.944 -8.486 1.00 0.00 C ATOM 0 HA PRO A 7 -10.029 -2.005 -9.408 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.981 -3.429 -10.537 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.217 -1.749 -10.975 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.261 -2.903 -8.923 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.943 -1.704 -10.161 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.490 -0.942 -7.594 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.014 0.037 -8.950 1.00 0.00 H new ATOM 107 N LYS A 8 -9.979 -4.538 -8.912 1.00 0.00 N ATOM 108 CA LYS A 8 -10.208 -5.909 -8.408 1.00 0.00 C ATOM 109 C LYS A 8 -8.910 -6.735 -8.282 1.00 0.00 C ATOM 110 O LYS A 8 -8.865 -7.718 -7.543 1.00 0.00 O ATOM 111 CB LYS A 8 -11.235 -6.611 -9.322 1.00 0.00 C ATOM 112 CG LYS A 8 -11.956 -7.779 -8.628 1.00 0.00 C ATOM 113 CD LYS A 8 -12.887 -8.518 -9.602 1.00 0.00 C ATOM 114 CE LYS A 8 -13.649 -9.666 -8.921 1.00 0.00 C ATOM 115 NZ LYS A 8 -14.759 -9.178 -8.059 1.00 0.00 N ATOM 0 H LYS A 8 -10.418 -4.369 -9.817 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.601 -5.834 -7.394 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.973 -5.882 -9.656 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.727 -6.982 -10.212 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.221 -8.475 -8.225 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.534 -7.403 -7.784 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.601 -7.812 -10.026 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.301 -8.915 -10.431 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.051 -10.334 -9.683 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.955 -10.252 -8.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.242 -9.989 -7.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.375 -8.562 -7.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.437 -8.641 -8.637 1.00 0.00 H new ATOM 129 N ILE A 9 -7.852 -6.329 -8.994 1.00 0.00 N ATOM 130 CA ILE A 9 -6.522 -6.956 -9.028 1.00 0.00 C ATOM 131 C ILE A 9 -5.906 -7.021 -7.622 1.00 0.00 C ATOM 132 O ILE A 9 -5.659 -6.012 -6.954 1.00 0.00 O ATOM 133 CB ILE A 9 -5.587 -6.236 -10.024 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.177 -6.224 -11.456 1.00 0.00 C ATOM 135 CG2 ILE A 9 -4.195 -6.900 -10.044 1.00 0.00 C ATOM 136 CD1 ILE A 9 -5.506 -5.212 -12.395 1.00 0.00 C ATOM 0 H ILE A 9 -7.902 -5.508 -9.597 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.645 -7.980 -9.381 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.490 -5.205 -9.685 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.083 -7.221 -11.886 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.242 -6.001 -11.398 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.553 -6.377 -10.752 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.754 -6.850 -9.049 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.294 -7.943 -10.345 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.973 -5.263 -13.378 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.622 -4.207 -11.990 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.445 -5.447 -12.485 1.00 0.00 H new ATOM 148 N LEU A 10 -5.638 -8.256 -7.216 1.00 0.00 N ATOM 149 CA LEU A 10 -4.959 -8.698 -6.001 1.00 0.00 C ATOM 150 C LEU A 10 -3.498 -9.025 -6.354 1.00 0.00 C ATOM 151 O LEU A 10 -3.236 -9.914 -7.168 1.00 0.00 O ATOM 152 CB LEU A 10 -5.761 -9.898 -5.452 1.00 0.00 C ATOM 153 CG LEU A 10 -5.061 -10.780 -4.407 1.00 0.00 C ATOM 154 CD1 LEU A 10 -4.595 -10.009 -3.172 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.016 -11.877 -3.939 1.00 0.00 C ATOM 0 H LEU A 10 -5.919 -9.054 -7.786 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.921 -7.938 -5.220 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.683 -9.518 -5.012 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.046 -10.530 -6.293 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.179 -11.190 -4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.110 -10.694 -2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.888 -9.235 -3.471 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.454 -9.547 -2.686 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.517 -12.502 -3.198 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.902 -11.423 -3.494 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.311 -12.490 -4.791 1.00 0.00 H new ATOM 167 N LYS A 11 -2.553 -8.289 -5.759 1.00 0.00 N ATOM 168 CA LYS A 11 -1.101 -8.415 -5.973 1.00 0.00 C ATOM 169 C LYS A 11 -0.396 -8.454 -4.602 1.00 0.00 C ATOM 170 O LYS A 11 0.107 -7.424 -4.155 1.00 0.00 O ATOM 171 CB LYS A 11 -0.626 -7.294 -6.931 1.00 0.00 C ATOM 172 CG LYS A 11 0.558 -7.707 -7.825 1.00 0.00 C ATOM 173 CD LYS A 11 1.948 -7.726 -7.166 1.00 0.00 C ATOM 174 CE LYS A 11 2.488 -6.305 -6.948 1.00 0.00 C ATOM 175 NZ LYS A 11 3.954 -6.315 -6.683 1.00 0.00 N ATOM 0 H LYS A 11 -2.785 -7.558 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.837 -9.349 -6.469 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.460 -6.991 -7.564 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.339 -6.422 -6.343 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.355 -8.702 -8.220 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.594 -7.028 -8.677 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.891 -8.245 -6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.641 -8.287 -7.793 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.280 -5.696 -7.828 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.968 -5.841 -6.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.288 -5.340 -6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.149 -6.876 -5.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.451 -6.735 -7.494 1.00 0.00 H new ATOM 189 N PRO A 12 -0.410 -9.605 -3.898 1.00 0.00 N ATOM 190 CA PRO A 12 0.004 -9.709 -2.498 1.00 0.00 C ATOM 191 C PRO A 12 1.525 -9.561 -2.330 1.00 0.00 C ATOM 192 O PRO A 12 2.284 -10.490 -2.620 1.00 0.00 O ATOM 193 CB PRO A 12 -0.532 -11.062 -2.014 1.00 0.00 C ATOM 194 CG PRO A 12 -0.579 -11.908 -3.285 1.00 0.00 C ATOM 195 CD PRO A 12 -0.924 -10.888 -4.366 1.00 0.00 C ATOM 0 HA PRO A 12 -0.401 -8.897 -1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 12 0.120 -11.505 -1.262 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.519 -10.963 -1.562 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.376 -12.395 -3.481 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.331 -12.695 -3.218 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.472 -11.164 -5.319 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.001 -10.840 -4.526 1.00 0.00 H new ATOM 203 N VAL A 13 1.983 -8.385 -1.883 1.00 0.00 N ATOM 204 CA VAL A 13 3.416 -8.047 -1.742 1.00 0.00 C ATOM 205 C VAL A 13 3.903 -8.178 -0.296 1.00 0.00 C ATOM 206 O VAL A 13 3.119 -8.075 0.645 1.00 0.00 O ATOM 207 CB VAL A 13 3.763 -6.630 -2.260 1.00 0.00 C ATOM 208 CG1 VAL A 13 5.142 -6.654 -2.934 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.771 -6.064 -3.278 1.00 0.00 C ATOM 0 H VAL A 13 1.363 -7.625 -1.603 1.00 0.00 H new ATOM 0 HA VAL A 13 3.933 -8.776 -2.366 1.00 0.00 H new ATOM 0 HB VAL A 13 3.734 -5.988 -1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.386 -5.656 -3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.895 -6.971 -2.212 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.126 -7.352 -3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.093 -5.069 -3.585 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.731 -6.718 -4.149 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.781 -6.001 -2.826 1.00 0.00 H new ATOM 219 N CYS A 14 5.217 -8.342 -0.117 1.00 0.00 N ATOM 220 CA CYS A 14 5.869 -8.509 1.192 1.00 0.00 C ATOM 221 C CYS A 14 5.936 -7.215 2.037 1.00 0.00 C ATOM 222 O CYS A 14 6.106 -7.265 3.258 1.00 0.00 O ATOM 223 CB CYS A 14 7.268 -9.098 0.949 1.00 0.00 C ATOM 224 SG CYS A 14 8.125 -9.711 2.426 1.00 0.00 S ATOM 0 H CYS A 14 5.876 -8.363 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 14 5.259 -9.186 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.179 -9.917 0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.889 -8.334 0.481 1.00 0.00 H new ATOM 0 HG CYS A 14 9.289 -10.182 2.088 1.00 0.00 H new ATOM 229 N GLY A 15 5.763 -6.061 1.386 1.00 0.00 N ATOM 230 CA GLY A 15 5.723 -4.720 1.984 1.00 0.00 C ATOM 231 C GLY A 15 7.021 -4.261 2.668 1.00 0.00 C ATOM 232 O GLY A 15 8.031 -4.970 2.695 1.00 0.00 O ATOM 0 H GLY A 15 5.640 -6.034 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.470 -4.001 1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.917 -4.692 2.717 1.00 0.00 H new ATOM 236 N SER A 16 6.985 -3.053 3.240 1.00 0.00 N ATOM 237 CA SER A 16 8.077 -2.494 4.061 1.00 0.00 C ATOM 238 C SER A 16 8.016 -2.942 5.532 1.00 0.00 C ATOM 239 O SER A 16 9.056 -3.228 6.129 1.00 0.00 O ATOM 240 CB SER A 16 8.079 -0.962 3.982 1.00 0.00 C ATOM 241 OG SER A 16 8.649 -0.545 2.751 1.00 0.00 O ATOM 0 H SER A 16 6.188 -2.423 3.148 1.00 0.00 H new ATOM 0 HA SER A 16 9.005 -2.886 3.646 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.061 -0.583 4.069 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.646 -0.546 4.815 1.00 0.00 H new ATOM 0 HG SER A 16 8.647 0.434 2.704 1.00 0.00 H new ATOM 247 N ASP A 17 6.818 -3.043 6.125 1.00 0.00 N ATOM 248 CA ASP A 17 6.625 -3.468 7.528 1.00 0.00 C ATOM 249 C ASP A 17 6.766 -4.992 7.737 1.00 0.00 C ATOM 250 O ASP A 17 6.905 -5.458 8.872 1.00 0.00 O ATOM 251 CB ASP A 17 5.246 -3.000 8.033 1.00 0.00 C ATOM 252 CG ASP A 17 5.159 -1.496 8.375 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.039 -0.697 7.972 1.00 0.00 O ATOM 254 OD2 ASP A 17 4.200 -1.106 9.084 1.00 0.00 O ATOM 0 H ASP A 17 5.944 -2.831 5.644 1.00 0.00 H new ATOM 0 HA ASP A 17 7.423 -2.999 8.104 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.499 -3.229 7.273 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.985 -3.576 8.921 1.00 0.00 H new ATOM 259 N GLY A 18 6.732 -5.774 6.654 1.00 0.00 N ATOM 260 CA GLY A 18 6.851 -7.240 6.632 1.00 0.00 C ATOM 261 C GLY A 18 5.510 -7.984 6.552 1.00 0.00 C ATOM 262 O GLY A 18 5.487 -9.192 6.300 1.00 0.00 O ATOM 0 H GLY A 18 6.615 -5.384 5.719 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.465 -7.530 5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.379 -7.563 7.529 1.00 0.00 H new ATOM 266 N ARG A 19 4.388 -7.275 6.753 1.00 0.00 N ATOM 267 CA ARG A 19 3.017 -7.772 6.537 1.00 0.00 C ATOM 268 C ARG A 19 2.630 -7.773 5.048 1.00 0.00 C ATOM 269 O ARG A 19 3.162 -6.992 4.260 1.00 0.00 O ATOM 270 CB ARG A 19 2.031 -6.949 7.390 1.00 0.00 C ATOM 271 CG ARG A 19 1.887 -5.474 6.972 1.00 0.00 C ATOM 272 CD ARG A 19 0.717 -4.780 7.694 1.00 0.00 C ATOM 273 NE ARG A 19 -0.327 -4.309 6.757 1.00 0.00 N ATOM 274 CZ ARG A 19 -1.172 -5.030 6.042 1.00 0.00 C ATOM 275 NH1 ARG A 19 -1.232 -6.326 6.134 1.00 0.00 N ATOM 276 NH2 ARG A 19 -1.989 -4.460 5.205 1.00 0.00 N ATOM 0 H ARG A 19 4.409 -6.309 7.081 1.00 0.00 H new ATOM 0 HA ARG A 19 2.970 -8.813 6.858 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.050 -7.422 7.343 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.354 -6.987 8.430 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.814 -4.943 7.191 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.733 -5.416 5.894 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.273 -5.473 8.409 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.097 -3.933 8.265 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.404 -3.298 6.649 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.613 -6.821 6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.899 -6.847 5.565 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.981 -3.446 5.095 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.637 -5.027 4.658 1.00 0.00 H new ATOM 290 N THR A 20 1.664 -8.607 4.670 1.00 0.00 N ATOM 291 CA THR A 20 1.135 -8.717 3.301 1.00 0.00 C ATOM 292 C THR A 20 0.047 -7.678 2.997 1.00 0.00 C ATOM 293 O THR A 20 -1.046 -7.713 3.570 1.00 0.00 O ATOM 294 CB THR A 20 0.623 -10.140 3.003 1.00 0.00 C ATOM 295 OG1 THR A 20 0.136 -10.781 4.170 1.00 0.00 O ATOM 296 CG2 THR A 20 1.746 -11.008 2.432 1.00 0.00 C ATOM 0 H THR A 20 1.210 -9.246 5.323 1.00 0.00 H new ATOM 0 HA THR A 20 1.974 -8.506 2.638 1.00 0.00 H new ATOM 0 HB THR A 20 -0.187 -10.032 2.282 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.181 -11.680 3.941 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.365 -12.009 2.228 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.114 -10.565 1.507 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.561 -11.070 3.154 1.00 0.00 H new ATOM 304 N TYR A 21 0.343 -6.741 2.091 1.00 0.00 N ATOM 305 CA TYR A 21 -0.611 -5.746 1.567 1.00 0.00 C ATOM 306 C TYR A 21 -1.309 -6.247 0.304 1.00 0.00 C ATOM 307 O TYR A 21 -0.737 -7.016 -0.471 1.00 0.00 O ATOM 308 CB TYR A 21 0.102 -4.413 1.276 1.00 0.00 C ATOM 309 CG TYR A 21 0.751 -3.756 2.483 1.00 0.00 C ATOM 310 CD1 TYR A 21 2.025 -4.176 2.914 1.00 0.00 C ATOM 311 CD2 TYR A 21 0.086 -2.721 3.170 1.00 0.00 C ATOM 312 CE1 TYR A 21 2.626 -3.576 4.036 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.684 -2.119 4.296 1.00 0.00 C ATOM 314 CZ TYR A 21 1.959 -2.547 4.730 1.00 0.00 C ATOM 315 OH TYR A 21 2.551 -1.982 5.816 1.00 0.00 O ATOM 0 H TYR A 21 1.275 -6.647 1.688 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.369 -5.587 2.334 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.867 -4.585 0.519 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.620 -3.718 0.847 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.542 -4.961 2.382 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.885 -2.388 2.833 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.600 -3.905 4.366 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.168 -1.332 4.826 1.00 0.00 H new ATOM 0 HH TYR A 21 1.966 -1.287 6.183 1.00 0.00 H new ATOM 325 N ALA A 22 -2.553 -5.800 0.099 1.00 0.00 N ATOM 326 CA ALA A 22 -3.439 -6.355 -0.920 1.00 0.00 C ATOM 327 C ALA A 22 -2.945 -6.108 -2.360 1.00 0.00 C ATOM 328 O ALA A 22 -2.946 -7.018 -3.188 1.00 0.00 O ATOM 329 CB ALA A 22 -4.856 -5.803 -0.710 1.00 0.00 C ATOM 0 H ALA A 22 -2.971 -5.042 0.638 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.444 -7.438 -0.801 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.523 -6.214 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.214 -6.086 0.280 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.839 -4.716 -0.792 1.00 0.00 H new ATOM 335 N ASN A 23 -2.537 -4.874 -2.670 1.00 0.00 N ATOM 336 CA ASN A 23 -1.927 -4.474 -3.944 1.00 0.00 C ATOM 337 C ASN A 23 -1.077 -3.192 -3.798 1.00 0.00 C ATOM 338 O ASN A 23 -0.954 -2.617 -2.714 1.00 0.00 O ATOM 339 CB ASN A 23 -3.037 -4.354 -5.018 1.00 0.00 C ATOM 340 CG ASN A 23 -4.205 -3.464 -4.622 1.00 0.00 C ATOM 341 OD1 ASN A 23 -4.080 -2.527 -3.845 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.377 -3.727 -5.150 1.00 0.00 N ATOM 0 H ASN A 23 -2.625 -4.096 -2.017 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.224 -5.241 -4.269 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -2.596 -3.966 -5.936 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.416 -5.351 -5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.184 -3.150 -4.913 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.481 -4.508 -5.798 1.00 0.00 H new ATOM 349 N SER A 24 -0.481 -2.722 -4.897 1.00 0.00 N ATOM 350 CA SER A 24 0.256 -1.448 -4.960 1.00 0.00 C ATOM 351 C SER A 24 -0.619 -0.223 -4.655 1.00 0.00 C ATOM 352 O SER A 24 -0.139 0.738 -4.050 1.00 0.00 O ATOM 353 CB SER A 24 0.898 -1.292 -6.343 1.00 0.00 C ATOM 354 OG SER A 24 -0.082 -1.452 -7.359 1.00 0.00 O ATOM 0 H SER A 24 -0.495 -3.222 -5.786 1.00 0.00 H new ATOM 0 HA SER A 24 1.020 -1.489 -4.184 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.363 -0.310 -6.427 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.689 -2.031 -6.471 1.00 0.00 H new ATOM 0 HG SER A 24 0.338 -1.349 -8.238 1.00 0.00 H new ATOM 360 N CYS A 25 -1.908 -0.266 -5.017 1.00 0.00 N ATOM 361 CA CYS A 25 -2.889 0.783 -4.741 1.00 0.00 C ATOM 362 C CYS A 25 -3.029 1.049 -3.238 1.00 0.00 C ATOM 363 O CYS A 25 -2.745 2.159 -2.785 1.00 0.00 O ATOM 364 CB CYS A 25 -4.234 0.405 -5.365 1.00 0.00 C ATOM 365 SG CYS A 25 -5.510 1.686 -5.262 1.00 0.00 S ATOM 0 H CYS A 25 -2.305 -1.056 -5.525 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.537 1.711 -5.192 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.074 0.156 -6.414 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.604 -0.496 -4.876 1.00 0.00 H new ATOM 370 N ILE A 26 -3.431 0.036 -2.457 1.00 0.00 N ATOM 371 CA ILE A 26 -3.574 0.186 -0.995 1.00 0.00 C ATOM 372 C ILE A 26 -2.272 0.646 -0.323 1.00 0.00 C ATOM 373 O ILE A 26 -2.317 1.524 0.537 1.00 0.00 O ATOM 374 CB ILE A 26 -4.169 -1.073 -0.309 1.00 0.00 C ATOM 375 CG1 ILE A 26 -4.713 -0.778 1.109 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.180 -2.238 -0.179 1.00 0.00 C ATOM 377 CD1 ILE A 26 -5.839 0.261 1.171 1.00 0.00 C ATOM 0 H ILE A 26 -3.663 -0.893 -2.808 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.304 0.983 -0.851 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.979 -1.363 -0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.075 -1.710 1.543 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.888 -0.435 1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.671 -3.079 0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.842 -2.541 -1.170 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.323 -1.923 0.416 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.152 0.398 2.206 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.481 1.210 0.772 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.686 -0.085 0.579 1.00 0.00 H new ATOM 389 N ALA A 27 -1.114 0.121 -0.746 1.00 0.00 N ATOM 390 CA ALA A 27 0.198 0.527 -0.242 1.00 0.00 C ATOM 391 C ALA A 27 0.433 2.039 -0.434 1.00 0.00 C ATOM 392 O ALA A 27 0.598 2.771 0.545 1.00 0.00 O ATOM 393 CB ALA A 27 1.278 -0.336 -0.913 1.00 0.00 C ATOM 0 H ALA A 27 -1.065 -0.608 -1.458 1.00 0.00 H new ATOM 0 HA ALA A 27 0.247 0.359 0.834 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.260 -0.041 -0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.102 -1.386 -0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.238 -0.194 -1.993 1.00 0.00 H new ATOM 399 N ARG A 28 0.389 2.520 -1.684 1.00 0.00 N ATOM 400 CA ARG A 28 0.565 3.939 -2.046 1.00 0.00 C ATOM 401 C ARG A 28 -0.469 4.858 -1.388 1.00 0.00 C ATOM 402 O ARG A 28 -0.104 5.931 -0.906 1.00 0.00 O ATOM 403 CB ARG A 28 0.528 4.089 -3.578 1.00 0.00 C ATOM 404 CG ARG A 28 1.800 3.559 -4.268 1.00 0.00 C ATOM 405 CD ARG A 28 2.997 4.519 -4.155 1.00 0.00 C ATOM 406 NE ARG A 28 2.793 5.759 -4.936 1.00 0.00 N ATOM 407 CZ ARG A 28 2.997 5.947 -6.229 1.00 0.00 C ATOM 408 NH1 ARG A 28 3.462 5.006 -7.003 1.00 0.00 N ATOM 409 NH2 ARG A 28 2.732 7.095 -6.781 1.00 0.00 N ATOM 0 H ARG A 28 0.226 1.921 -2.493 1.00 0.00 H new ATOM 0 HA ARG A 28 1.537 4.253 -1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.339 3.556 -3.968 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.396 5.141 -3.831 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.070 2.599 -3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.586 3.379 -5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.159 4.774 -3.108 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.899 4.016 -4.504 1.00 0.00 H new ATOM 0 HE ARG A 28 2.454 6.567 -4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.681 4.088 -6.615 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.607 5.188 -7.996 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.364 7.860 -6.216 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.893 7.230 -7.779 1.00 0.00 H new ATOM 423 N CYS A 29 -1.737 4.445 -1.339 1.00 0.00 N ATOM 424 CA CYS A 29 -2.820 5.222 -0.731 1.00 0.00 C ATOM 425 C CYS A 29 -2.657 5.369 0.798 1.00 0.00 C ATOM 426 O CYS A 29 -2.879 6.450 1.347 1.00 0.00 O ATOM 427 CB CYS A 29 -4.176 4.586 -1.079 1.00 0.00 C ATOM 428 SG CYS A 29 -5.547 5.775 -1.085 1.00 0.00 S ATOM 0 H CYS A 29 -2.045 3.552 -1.724 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.776 6.229 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.108 4.116 -2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.393 3.795 -0.361 1.00 0.00 H new ATOM 433 N ASN A 30 -2.251 4.294 1.488 1.00 0.00 N ATOM 434 CA ASN A 30 -2.023 4.270 2.938 1.00 0.00 C ATOM 435 C ASN A 30 -0.764 5.052 3.368 1.00 0.00 C ATOM 436 O ASN A 30 -0.800 5.766 4.372 1.00 0.00 O ATOM 437 CB ASN A 30 -1.946 2.803 3.392 1.00 0.00 C ATOM 438 CG ASN A 30 -1.834 2.667 4.902 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.668 3.149 5.658 1.00 0.00 O ATOM 440 ND2 ASN A 30 -0.816 2.000 5.397 1.00 0.00 N ATOM 0 H ASN A 30 -2.068 3.395 1.041 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.857 4.776 3.424 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.833 2.272 3.047 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.086 2.325 2.922 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.723 1.886 6.406 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.118 1.596 4.772 1.00 0.00 H new ATOM 447 N GLY A 31 0.343 4.919 2.622 1.00 0.00 N ATOM 448 CA GLY A 31 1.627 5.584 2.904 1.00 0.00 C ATOM 449 C GLY A 31 2.856 4.660 2.908 1.00 0.00 C ATOM 450 O GLY A 31 3.811 4.918 3.643 1.00 0.00 O ATOM 0 H GLY A 31 0.373 4.334 1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.783 6.367 2.162 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.558 6.075 3.875 1.00 0.00 H new ATOM 454 N VAL A 32 2.838 3.583 2.118 1.00 0.00 N ATOM 455 CA VAL A 32 3.874 2.550 1.996 1.00 0.00 C ATOM 456 C VAL A 32 4.324 2.457 0.531 1.00 0.00 C ATOM 457 O VAL A 32 3.714 3.033 -0.374 1.00 0.00 O ATOM 458 CB VAL A 32 3.376 1.172 2.510 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.511 0.389 3.185 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.223 1.248 3.523 1.00 0.00 C ATOM 0 H VAL A 32 2.045 3.396 1.504 1.00 0.00 H new ATOM 0 HA VAL A 32 4.722 2.832 2.620 1.00 0.00 H new ATOM 0 HB VAL A 32 3.014 0.672 1.612 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.133 -0.571 3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.315 0.223 2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.892 0.959 4.032 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.939 0.241 3.828 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.543 1.815 4.397 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.367 1.743 3.064 1.00 0.00 H new ATOM 470 N SER A 33 5.402 1.720 0.292 1.00 0.00 N ATOM 471 CA SER A 33 6.014 1.514 -1.030 1.00 0.00 C ATOM 472 C SER A 33 6.616 0.111 -1.184 1.00 0.00 C ATOM 473 O SER A 33 6.885 -0.579 -0.198 1.00 0.00 O ATOM 474 CB SER A 33 7.083 2.591 -1.249 1.00 0.00 C ATOM 475 OG SER A 33 7.621 2.502 -2.556 1.00 0.00 O ATOM 0 H SER A 33 5.898 1.228 1.036 1.00 0.00 H new ATOM 0 HA SER A 33 5.235 1.597 -1.788 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.648 3.579 -1.095 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.879 2.475 -0.514 1.00 0.00 H new ATOM 0 HG SER A 33 8.300 3.198 -2.678 1.00 0.00 H new ATOM 481 N ILE A 34 6.845 -0.304 -2.434 1.00 0.00 N ATOM 482 CA ILE A 34 7.453 -1.592 -2.822 1.00 0.00 C ATOM 483 C ILE A 34 8.945 -1.430 -3.197 1.00 0.00 C ATOM 484 O ILE A 34 9.676 -2.407 -3.359 1.00 0.00 O ATOM 485 CB ILE A 34 6.607 -2.249 -3.946 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.079 -2.236 -3.674 1.00 0.00 C ATOM 487 CG2 ILE A 34 7.048 -3.696 -4.228 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.628 -2.806 -2.319 1.00 0.00 C ATOM 0 H ILE A 34 6.603 0.270 -3.242 1.00 0.00 H new ATOM 0 HA ILE A 34 7.444 -2.266 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 34 6.794 -1.627 -4.821 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.726 -1.207 -3.748 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.585 -2.800 -4.465 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.430 -4.117 -5.021 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.092 -3.704 -4.540 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.935 -4.294 -3.324 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.542 -2.745 -2.242 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.939 -3.848 -2.241 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.082 -2.230 -1.513 1.00 0.00 H new