USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 1 ALA N :NH3+ 145:sc= 0.0281 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.929 -1.767 5.946 1.00 0.00 N ATOM 2 CA ALA A 1 -6.577 -1.936 5.358 1.00 0.00 C ATOM 3 C ALA A 1 -6.564 -3.062 4.330 1.00 0.00 C ATOM 4 O ALA A 1 -7.297 -4.046 4.468 1.00 0.00 O ATOM 5 CB ALA A 1 -5.556 -2.209 6.452 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.841 -1.495 6.946 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.442 -1.024 5.429 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.453 -2.663 5.875 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.310 -1.009 4.850 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.569 -2.331 6.006 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.538 -1.372 7.150 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.828 -3.120 6.985 1.00 0.00 H new ATOM 13 N GLY A 2 -5.722 -2.905 3.303 1.00 0.00 N ATOM 14 CA GLY A 2 -5.612 -3.907 2.252 1.00 0.00 C ATOM 15 C GLY A 2 -5.102 -3.325 0.948 1.00 0.00 C ATOM 16 O GLY A 2 -3.989 -3.640 0.518 1.00 0.00 O ATOM 0 H GLY A 2 -5.112 -2.096 3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.940 -4.701 2.580 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.588 -4.364 2.086 1.00 0.00 H new ATOM 20 N GLU A 3 -5.924 -2.477 0.323 1.00 0.00 N ATOM 21 CA GLU A 3 -5.571 -1.837 -0.946 1.00 0.00 C ATOM 22 C GLU A 3 -5.329 -0.343 -0.755 1.00 0.00 C ATOM 23 O GLU A 3 -5.938 0.285 0.117 1.00 0.00 O ATOM 24 CB GLU A 3 -6.676 -2.057 -1.989 1.00 0.00 C ATOM 25 CG GLU A 3 -6.746 -3.480 -2.538 1.00 0.00 C ATOM 26 CD GLU A 3 -7.459 -4.442 -1.604 1.00 0.00 C ATOM 27 OE1 GLU A 3 -8.704 -4.523 -1.672 1.00 0.00 O ATOM 28 OE2 GLU A 3 -6.772 -5.116 -0.807 1.00 0.00 O ATOM 0 H GLU A 3 -6.844 -2.217 0.679 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.650 -2.295 -1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.637 -1.805 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.520 -1.367 -2.818 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.260 -3.468 -3.499 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.735 -3.843 -2.722 1.00 0.00 H new ATOM 35 N CYS A 4 -4.435 0.214 -1.580 1.00 0.00 N ATOM 36 CA CYS A 4 -4.096 1.641 -1.524 1.00 0.00 C ATOM 37 C CYS A 4 -4.980 2.461 -2.462 1.00 0.00 C ATOM 38 O CYS A 4 -5.436 1.959 -3.494 1.00 0.00 O ATOM 39 CB CYS A 4 -2.625 1.851 -1.889 1.00 0.00 C ATOM 40 SG CYS A 4 -1.450 1.170 -0.677 1.00 0.00 S ATOM 0 H CYS A 4 -3.930 -0.305 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.270 1.983 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.434 1.393 -2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.438 2.919 -1.998 1.00 0.00 H new ATOM 46 N VAL A 5 -5.213 3.723 -2.087 1.00 0.00 N ATOM 47 CA VAL A 5 -6.039 4.635 -2.881 1.00 0.00 C ATOM 48 C VAL A 5 -5.200 5.836 -3.336 1.00 0.00 C ATOM 49 O VAL A 5 -4.773 6.655 -2.515 1.00 0.00 O ATOM 50 CB VAL A 5 -7.298 5.133 -2.098 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.327 5.758 -3.040 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.947 4.003 -1.302 1.00 0.00 C ATOM 0 H VAL A 5 -4.838 4.137 -1.233 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.395 4.079 -3.748 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.954 5.895 -1.399 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.190 6.094 -2.465 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.880 6.609 -3.554 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.646 5.017 -3.773 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.818 4.386 -0.771 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.256 3.210 -1.982 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.230 3.606 -0.584 1.00 0.00 H new ATOM 62 N ARG A 6 -4.965 5.922 -4.663 1.00 0.00 N ATOM 63 CA ARG A 6 -4.174 7.010 -5.296 1.00 0.00 C ATOM 64 C ARG A 6 -2.748 7.126 -4.718 1.00 0.00 C ATOM 65 O ARG A 6 -2.122 8.194 -4.769 1.00 0.00 O ATOM 66 CB ARG A 6 -4.914 8.362 -5.197 1.00 0.00 C ATOM 67 CG ARG A 6 -6.129 8.465 -6.107 1.00 0.00 C ATOM 68 CD ARG A 6 -6.783 9.834 -6.011 1.00 0.00 C ATOM 69 NE ARG A 6 -7.942 9.953 -6.903 1.00 0.00 N ATOM 70 CZ ARG A 6 -8.577 11.102 -7.180 1.00 0.00 C ATOM 71 NH1 ARG A 6 -8.183 12.254 -6.642 1.00 0.00 N ATOM 72 NH2 ARG A 6 -9.616 11.092 -8.004 1.00 0.00 N ATOM 0 H ARG A 6 -5.318 5.238 -5.332 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.068 6.744 -6.348 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.230 8.518 -4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.219 9.165 -5.442 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.830 8.275 -7.138 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.853 7.695 -5.838 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.097 10.015 -4.983 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.052 10.603 -6.261 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.290 9.101 -7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.385 12.274 -6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.679 13.117 -6.865 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.927 10.215 -8.422 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.104 11.961 -8.220 1.00 0.00 H new ATOM 86 N GLY A 7 -2.238 6.004 -4.194 1.00 0.00 N ATOM 87 CA GLY A 7 -0.897 5.968 -3.614 1.00 0.00 C ATOM 88 C GLY A 7 -0.864 6.322 -2.132 1.00 0.00 C ATOM 89 O GLY A 7 0.204 6.636 -1.597 1.00 0.00 O ATOM 0 H GLY A 7 -2.735 5.114 -4.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.478 4.971 -3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.256 6.661 -4.159 1.00 0.00 H new ATOM 93 N ARG A 8 -2.030 6.269 -1.473 1.00 0.00 N ATOM 94 CA ARG A 8 -2.136 6.584 -0.046 1.00 0.00 C ATOM 95 C ARG A 8 -2.955 5.524 0.684 1.00 0.00 C ATOM 96 O ARG A 8 -4.090 5.227 0.296 1.00 0.00 O ATOM 97 CB ARG A 8 -2.771 7.970 0.160 1.00 0.00 C ATOM 98 CG ARG A 8 -1.866 9.139 -0.227 1.00 0.00 C ATOM 99 CD ARG A 8 -0.927 9.533 0.906 1.00 0.00 C ATOM 100 NE ARG A 8 -0.049 10.647 0.531 1.00 0.00 N ATOM 101 CZ ARG A 8 0.964 11.107 1.279 1.00 0.00 C ATOM 102 NH1 ARG A 8 1.252 10.563 2.460 1.00 0.00 N ATOM 103 NH2 ARG A 8 1.695 12.123 0.839 1.00 0.00 N ATOM 0 H ARG A 8 -2.915 6.010 -1.910 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.128 6.594 0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.689 8.027 -0.425 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.054 8.075 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.280 8.869 -1.106 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.480 9.996 -0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.513 9.812 1.782 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.320 8.673 1.189 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.222 11.105 -0.364 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.698 9.782 2.810 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.027 10.928 3.014 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.485 12.549 -0.063 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.467 12.478 1.403 1.00 0.00 H new ATOM 117 N CYS A 9 -2.364 4.954 1.742 1.00 0.00 N ATOM 118 CA CYS A 9 -3.020 3.919 2.542 1.00 0.00 C ATOM 119 C CYS A 9 -2.839 4.193 4.046 1.00 0.00 C ATOM 120 O CYS A 9 -1.702 4.218 4.531 1.00 0.00 O ATOM 121 CB CYS A 9 -2.456 2.539 2.185 1.00 0.00 C ATOM 122 SG CYS A 9 -3.381 1.143 2.902 1.00 0.00 S ATOM 0 H CYS A 9 -1.427 5.196 2.063 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.086 3.936 2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.445 2.433 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.421 2.485 2.521 1.00 0.00 H new ATOM 128 N PRO A 10 -3.952 4.417 4.814 1.00 0.00 N ATOM 129 CA PRO A 10 -3.873 4.683 6.262 1.00 0.00 C ATOM 130 C PRO A 10 -3.700 3.398 7.101 1.00 0.00 C ATOM 131 O PRO A 10 -3.309 2.356 6.567 1.00 0.00 O ATOM 132 CB PRO A 10 -5.215 5.374 6.547 1.00 0.00 C ATOM 133 CG PRO A 10 -6.168 4.775 5.573 1.00 0.00 C ATOM 134 CD PRO A 10 -5.364 4.454 4.334 1.00 0.00 C ATOM 0 HA PRO A 10 -3.004 5.283 6.532 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.538 5.201 7.574 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.140 6.453 6.414 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.628 3.875 5.982 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.976 5.469 5.343 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.663 3.499 3.902 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.503 5.211 3.562 1.00 0.00 H new ATOM 142 N GLY A 11 -3.995 3.494 8.405 1.00 0.00 N ATOM 143 CA GLY A 11 -3.872 2.351 9.303 1.00 0.00 C ATOM 144 C GLY A 11 -2.537 2.307 10.030 1.00 0.00 C ATOM 145 O GLY A 11 -2.460 1.811 11.158 1.00 0.00 O ATOM 0 H GLY A 11 -4.319 4.350 8.854 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.678 2.384 10.036 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.999 1.432 8.731 1.00 0.00 H new ATOM 149 N GLY A 12 -1.492 2.829 9.378 1.00 0.00 N ATOM 150 CA GLY A 12 -0.157 2.844 9.964 1.00 0.00 C ATOM 151 C GLY A 12 0.716 1.708 9.459 1.00 0.00 C ATOM 152 O GLY A 12 1.443 1.085 10.239 1.00 0.00 O ATOM 0 H GLY A 12 -1.550 3.244 8.448 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.324 3.795 9.738 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.240 2.779 11.049 1.00 0.00 H new ATOM 156 N LEU A 13 0.639 1.442 8.149 1.00 0.00 N ATOM 157 CA LEU A 13 1.417 0.377 7.512 1.00 0.00 C ATOM 158 C LEU A 13 2.071 0.881 6.210 1.00 0.00 C ATOM 159 O LEU A 13 2.039 2.084 5.929 1.00 0.00 O ATOM 160 CB LEU A 13 0.542 -0.886 7.279 1.00 0.00 C ATOM 161 CG LEU A 13 -0.810 -0.691 6.565 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.248 -1.997 5.921 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.885 -0.211 7.534 1.00 0.00 C ATOM 0 H LEU A 13 0.038 1.957 7.505 1.00 0.00 H new ATOM 0 HA LEU A 13 2.223 0.087 8.185 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.128 -1.600 6.701 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.348 -1.345 8.249 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.678 0.071 5.797 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.204 -1.852 5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.500 -2.313 5.194 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.354 -2.764 6.689 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.826 -0.083 6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.015 -0.948 8.327 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.583 0.741 7.970 1.00 0.00 H new ATOM 175 N CYS A 14 2.660 -0.035 5.424 1.00 0.00 N ATOM 176 CA CYS A 14 3.341 0.332 4.179 1.00 0.00 C ATOM 177 C CYS A 14 2.447 0.108 2.960 1.00 0.00 C ATOM 178 O CYS A 14 1.474 -0.648 3.024 1.00 0.00 O ATOM 179 CB CYS A 14 4.640 -0.468 4.035 1.00 0.00 C ATOM 180 SG CYS A 14 5.870 -0.134 5.339 1.00 0.00 S ATOM 0 H CYS A 14 2.676 -1.034 5.632 1.00 0.00 H new ATOM 0 HA CYS A 14 3.575 1.396 4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.401 -1.532 4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.085 -0.246 3.065 1.00 0.00 H new ATOM 186 N CYS A 15 2.794 0.779 1.855 1.00 0.00 N ATOM 187 CA CYS A 15 2.041 0.673 0.607 1.00 0.00 C ATOM 188 C CYS A 15 2.961 0.328 -0.561 1.00 0.00 C ATOM 189 O CYS A 15 3.984 0.987 -0.772 1.00 0.00 O ATOM 190 CB CYS A 15 1.301 1.987 0.325 1.00 0.00 C ATOM 191 SG CYS A 15 0.326 1.990 -1.217 1.00 0.00 S ATOM 0 H CYS A 15 3.598 1.405 1.804 1.00 0.00 H new ATOM 0 HA CYS A 15 1.314 -0.131 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.635 2.201 1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.029 2.797 0.281 1.00 0.00 H new ATOM 197 N SER A 16 2.583 -0.714 -1.311 1.00 0.00 N ATOM 198 CA SER A 16 3.344 -1.163 -2.478 1.00 0.00 C ATOM 199 C SER A 16 2.852 -0.452 -3.737 1.00 0.00 C ATOM 200 O SER A 16 1.645 -0.220 -3.894 1.00 0.00 O ATOM 201 CB SER A 16 3.218 -2.681 -2.644 1.00 0.00 C ATOM 202 OG SER A 16 4.124 -3.169 -3.621 1.00 0.00 O ATOM 0 H SER A 16 1.745 -1.266 -1.126 1.00 0.00 H new ATOM 0 HA SER A 16 4.394 -0.915 -2.324 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.410 -3.171 -1.689 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.198 -2.934 -2.932 1.00 0.00 H new ATOM 0 HG SER A 16 4.023 -4.140 -3.705 1.00 0.00 H new ATOM 208 N LYS A 17 3.804 -0.144 -4.640 1.00 0.00 N ATOM 209 CA LYS A 17 3.534 0.570 -5.909 1.00 0.00 C ATOM 210 C LYS A 17 2.452 -0.094 -6.775 1.00 0.00 C ATOM 211 O LYS A 17 1.851 0.567 -7.627 1.00 0.00 O ATOM 212 CB LYS A 17 4.826 0.698 -6.724 1.00 0.00 C ATOM 213 CG LYS A 17 5.804 1.724 -6.173 1.00 0.00 C ATOM 214 CD LYS A 17 7.055 1.817 -7.032 1.00 0.00 C ATOM 215 CE LYS A 17 8.033 2.845 -6.485 1.00 0.00 C ATOM 216 NZ LYS A 17 9.262 2.941 -7.319 1.00 0.00 N ATOM 0 H LYS A 17 4.787 -0.384 -4.511 1.00 0.00 H new ATOM 0 HA LYS A 17 3.154 1.552 -5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.318 -0.274 -6.762 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.572 0.967 -7.749 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.321 2.700 -6.125 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.080 1.454 -5.154 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.539 0.841 -7.078 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.778 2.084 -8.052 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.548 3.820 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.307 2.578 -5.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.903 3.652 -6.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.739 2.017 -7.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.004 3.221 -8.287 1.00 0.00 H new ATOM 230 N PHE A 18 2.211 -1.394 -6.551 1.00 0.00 N ATOM 231 CA PHE A 18 1.191 -2.145 -7.298 1.00 0.00 C ATOM 232 C PHE A 18 -0.226 -1.825 -6.793 1.00 0.00 C ATOM 233 O PHE A 18 -1.218 -2.276 -7.377 1.00 0.00 O ATOM 234 CB PHE A 18 1.460 -3.651 -7.192 1.00 0.00 C ATOM 235 CG PHE A 18 2.672 -4.108 -7.959 1.00 0.00 C ATOM 236 CD1 PHE A 18 3.922 -4.125 -7.360 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.558 -4.519 -9.278 1.00 0.00 C ATOM 238 CE1 PHE A 18 5.036 -4.545 -8.063 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.669 -4.938 -9.984 1.00 0.00 C ATOM 240 CZ PHE A 18 4.909 -4.951 -9.377 1.00 0.00 C ATOM 0 H PHE A 18 2.710 -1.949 -5.856 1.00 0.00 H new ATOM 0 HA PHE A 18 1.251 -1.841 -8.343 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.585 -3.915 -6.142 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.587 -4.193 -7.555 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.027 -3.807 -6.333 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.591 -4.512 -9.759 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.004 -4.556 -7.585 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.568 -5.256 -11.011 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.778 -5.278 -9.929 1.00 0.00 H new ATOM 250 N GLY A 19 -0.299 -1.036 -5.711 1.00 0.00 N ATOM 251 CA GLY A 19 -1.575 -0.648 -5.126 1.00 0.00 C ATOM 252 C GLY A 19 -2.006 -1.570 -4.004 1.00 0.00 C ATOM 253 O GLY A 19 -3.151 -2.031 -3.984 1.00 0.00 O ATOM 0 H GLY A 19 0.516 -0.658 -5.228 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.501 0.371 -4.746 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.340 -0.644 -5.902 1.00 0.00 H new ATOM 257 N PHE A 20 -1.084 -1.840 -3.066 1.00 0.00 N ATOM 258 CA PHE A 20 -1.377 -2.729 -1.931 1.00 0.00 C ATOM 259 C PHE A 20 -0.833 -2.167 -0.615 1.00 0.00 C ATOM 260 O PHE A 20 0.042 -1.300 -0.615 1.00 0.00 O ATOM 261 CB PHE A 20 -0.798 -4.129 -2.182 1.00 0.00 C ATOM 262 CG PHE A 20 -1.523 -4.904 -3.248 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.595 -5.719 -2.923 1.00 0.00 C ATOM 264 CD2 PHE A 20 -1.130 -4.817 -4.575 1.00 0.00 C ATOM 265 CE1 PHE A 20 -3.262 -6.432 -3.901 1.00 0.00 C ATOM 266 CE2 PHE A 20 -1.794 -5.528 -5.556 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.861 -6.338 -5.219 1.00 0.00 C ATOM 0 H PHE A 20 -0.138 -1.459 -3.070 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.461 -2.799 -1.843 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.250 -4.033 -2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.826 -4.696 -1.251 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.913 -5.798 -1.894 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.296 -4.186 -4.845 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.097 -7.063 -3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.479 -5.451 -6.586 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.380 -6.896 -5.984 1.00 0.00 H new ATOM 277 N CYS A 21 -1.372 -2.674 0.503 1.00 0.00 N ATOM 278 CA CYS A 21 -0.957 -2.250 1.839 1.00 0.00 C ATOM 279 C CYS A 21 -0.431 -3.439 2.642 1.00 0.00 C ATOM 280 O CYS A 21 -0.885 -4.572 2.446 1.00 0.00 O ATOM 281 CB CYS A 21 -2.129 -1.601 2.577 1.00 0.00 C ATOM 282 SG CYS A 21 -3.047 -0.373 1.593 1.00 0.00 S ATOM 0 H CYS A 21 -2.103 -3.385 0.503 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.156 -1.519 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.819 -2.382 2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.753 -1.119 3.479 1.00 0.00 H new ATOM 288 N GLY A 22 0.525 -3.175 3.545 1.00 0.00 N ATOM 289 CA GLY A 22 1.099 -4.234 4.363 1.00 0.00 C ATOM 290 C GLY A 22 2.168 -3.724 5.307 1.00 0.00 C ATOM 291 O GLY A 22 2.863 -2.755 4.996 1.00 0.00 O ATOM 0 H GLY A 22 0.908 -2.246 3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.308 -4.712 4.940 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.527 -4.998 3.714 1.00 0.00 H new ATOM 295 N SER A 23 2.296 -4.387 6.460 1.00 0.00 N ATOM 296 CA SER A 23 3.282 -4.009 7.471 1.00 0.00 C ATOM 297 C SER A 23 4.473 -4.963 7.465 1.00 0.00 C ATOM 298 O SER A 23 4.298 -6.184 7.422 1.00 0.00 O ATOM 299 CB SER A 23 2.634 -3.985 8.860 1.00 0.00 C ATOM 300 OG SER A 23 1.986 -5.213 9.148 1.00 0.00 O ATOM 0 H SER A 23 1.725 -5.192 6.715 1.00 0.00 H new ATOM 0 HA SER A 23 3.646 -3.011 7.229 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.395 -3.787 9.615 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.913 -3.170 8.913 1.00 0.00 H new ATOM 0 HG SER A 23 1.584 -5.169 10.040 1.00 0.00 H new ATOM 306 N GLY A 24 5.679 -4.387 7.508 1.00 0.00 N ATOM 307 CA GLY A 24 6.901 -5.179 7.511 1.00 0.00 C ATOM 308 C GLY A 24 7.660 -5.107 6.186 1.00 0.00 C ATOM 309 O GLY A 24 7.217 -4.405 5.272 1.00 0.00 O ATOM 0 H GLY A 24 5.829 -3.379 7.541 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.550 -4.833 8.315 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.654 -6.219 7.726 1.00 0.00 H new ATOM 313 N PRO A 25 8.819 -5.825 6.042 1.00 0.00 N ATOM 314 CA PRO A 25 9.620 -5.820 4.806 1.00 0.00 C ATOM 315 C PRO A 25 9.042 -6.755 3.728 1.00 0.00 C ATOM 316 O PRO A 25 9.659 -7.757 3.344 1.00 0.00 O ATOM 317 CB PRO A 25 11.016 -6.295 5.274 1.00 0.00 C ATOM 318 CG PRO A 25 10.915 -6.503 6.755 1.00 0.00 C ATOM 319 CD PRO A 25 9.456 -6.680 7.060 1.00 0.00 C ATOM 0 HA PRO A 25 9.638 -4.838 4.334 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.302 -7.218 4.770 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.779 -5.553 5.037 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.485 -7.379 7.064 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.324 -5.650 7.296 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.145 -7.721 6.970 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.210 -6.360 8.072 1.00 0.00 H new ATOM 327 N ALA A 26 7.843 -6.404 3.252 1.00 0.00 N ATOM 328 CA ALA A 26 7.144 -7.177 2.221 1.00 0.00 C ATOM 329 C ALA A 26 6.452 -6.237 1.239 1.00 0.00 C ATOM 330 O ALA A 26 6.584 -6.390 0.021 1.00 0.00 O ATOM 331 CB ALA A 26 6.137 -8.140 2.850 1.00 0.00 C ATOM 0 H ALA A 26 7.332 -5.580 3.569 1.00 0.00 H new ATOM 0 HA ALA A 26 7.879 -7.771 1.677 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.631 -8.702 2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.659 -8.831 3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.402 -7.575 3.422 1.00 0.00 H new ATOM 337 N TYR A 27 5.715 -5.269 1.791 1.00 0.00 N ATOM 338 CA TYR A 27 5.008 -4.266 0.998 1.00 0.00 C ATOM 339 C TYR A 27 5.733 -2.921 1.087 1.00 0.00 C ATOM 340 O TYR A 27 5.365 -1.959 0.404 1.00 0.00 O ATOM 341 CB TYR A 27 3.560 -4.120 1.487 1.00 0.00 C ATOM 342 CG TYR A 27 2.698 -5.338 1.230 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.672 -6.399 2.129 1.00 0.00 C ATOM 344 CD2 TYR A 27 1.910 -5.426 0.090 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.887 -7.512 1.898 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.120 -6.536 -0.148 1.00 0.00 C ATOM 347 CZ TYR A 27 1.112 -7.575 0.759 1.00 0.00 C ATOM 348 OH TYR A 27 0.328 -8.681 0.524 1.00 0.00 O ATOM 0 H TYR A 27 5.593 -5.161 2.798 1.00 0.00 H new ATOM 0 HA TYR A 27 4.992 -4.591 -0.042 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.568 -3.912 2.557 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.107 -3.257 0.998 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.276 -6.352 3.023 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.914 -4.614 -0.622 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.880 -8.328 2.605 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.513 -6.589 -1.039 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.156 -8.566 -0.321 1.00 0.00 H new ATOM 358 N CYS A 28 6.773 -2.874 1.934 1.00 0.00 N ATOM 359 CA CYS A 28 7.566 -1.665 2.139 1.00 0.00 C ATOM 360 C CYS A 28 8.824 -1.667 1.267 1.00 0.00 C ATOM 361 O CYS A 28 9.182 -0.636 0.687 1.00 0.00 O ATOM 362 CB CYS A 28 7.946 -1.527 3.615 1.00 0.00 C ATOM 363 SG CYS A 28 7.607 0.121 4.318 1.00 0.00 S ATOM 0 H CYS A 28 7.082 -3.671 2.490 1.00 0.00 H new ATOM 0 HA CYS A 28 6.957 -0.811 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.402 -2.275 4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 28 9.007 -1.748 3.728 1.00 0.00 H new ATOM 369 N GLY A 29 9.488 -2.828 1.183 1.00 0.00 N ATOM 370 CA GLY A 29 10.698 -2.956 0.384 1.00 0.00 C ATOM 371 C GLY A 29 11.956 -2.958 1.230 1.00 0.00 C ATOM 372 O GLY A 29 12.138 -2.079 2.078 1.00 0.00 O ATOM 0 H GLY A 29 9.203 -3.684 1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.652 -3.879 -0.194 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.746 -2.134 -0.331 1.00 0.00 H new ATOM 376 N GLY A 30 12.819 -3.951 0.993 1.00 0.00 N ATOM 377 CA GLY A 30 14.066 -4.067 1.737 1.00 0.00 C ATOM 378 C GLY A 30 15.262 -3.568 0.948 1.00 0.00 C ATOM 379 O GLY A 30 15.089 -2.647 0.122 1.00 0.00 O ATOM 380 OXT GLY A 30 16.374 -4.097 1.158 1.00 0.00 O ATOM 0 H GLY A 30 12.673 -4.680 0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 30 13.985 -3.501 2.665 1.00 0.00 H new ATOM 0 HA3 GLY A 30 14.226 -5.110 2.012 1.00 0.00 H new TER 384 GLY A 30