USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 7 THR OG1 : rot 180:sc= -0.0497 USER MOD Single : A 16 THR OG1 : rot 2:sc= 1.18 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.00647 USER MOD Single : A 50 SER OG : rot 180:sc= -0.269 USER MOD Single : A 58 THR OG1 : rot -16:sc= 0.755 USER MOD Single : A 59 TYR OH : rot -148:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.044 -5.817 2.359 1.00 0.00 N ATOM 84 CA GLU A 6 10.024 -6.274 0.931 1.00 0.00 C ATOM 85 C GLU A 6 9.988 -5.129 -0.094 1.00 0.00 C ATOM 86 O GLU A 6 9.992 -3.956 0.227 1.00 0.00 O ATOM 87 CB GLU A 6 8.799 -7.158 0.686 1.00 0.00 C ATOM 88 CG GLU A 6 8.734 -8.344 1.651 1.00 0.00 C ATOM 89 CD GLU A 6 7.269 -8.635 1.907 1.00 0.00 C ATOM 90 OE1 GLU A 6 6.544 -8.899 0.964 1.00 0.00 O ATOM 91 OE2 GLU A 6 6.901 -8.591 3.058 1.00 0.00 O ATOM 0 HA GLU A 6 10.958 -6.818 0.787 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.895 -6.558 0.790 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.820 -7.528 -0.339 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.230 -9.215 1.223 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.248 -8.110 2.583 1.00 0.00 H new ATOM 98 N THR A 7 9.965 -5.538 -1.332 1.00 0.00 N ATOM 99 CA THR A 7 9.921 -4.621 -2.508 1.00 0.00 C ATOM 100 C THR A 7 9.005 -5.274 -3.534 1.00 0.00 C ATOM 101 O THR A 7 7.993 -4.718 -3.913 1.00 0.00 O ATOM 102 CB THR A 7 11.329 -4.469 -3.059 1.00 0.00 C ATOM 103 OG1 THR A 7 11.815 -5.814 -3.125 1.00 0.00 O ATOM 104 CG2 THR A 7 12.216 -3.755 -2.040 1.00 0.00 C ATOM 0 H THR A 7 9.976 -6.525 -1.589 1.00 0.00 H new ATOM 0 HA THR A 7 9.549 -3.630 -2.247 1.00 0.00 H new ATOM 0 HB THR A 7 11.335 -3.921 -4.001 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.730 -5.814 -3.476 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.223 -3.651 -2.444 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.806 -2.767 -1.829 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.253 -4.337 -1.119 1.00 0.00 H new ATOM 112 N LEU A 8 9.381 -6.449 -3.970 1.00 0.00 N ATOM 113 CA LEU A 8 8.528 -7.161 -4.974 1.00 0.00 C ATOM 114 C LEU A 8 8.331 -6.154 -6.144 1.00 0.00 C ATOM 115 O LEU A 8 9.137 -5.256 -6.309 1.00 0.00 O ATOM 116 CB LEU A 8 7.128 -7.502 -4.329 1.00 0.00 C ATOM 117 CG LEU A 8 7.175 -7.970 -2.823 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.570 -6.892 -1.851 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.278 -9.183 -2.661 1.00 0.00 C ATOM 0 H LEU A 8 10.227 -6.941 -3.682 1.00 0.00 H new ATOM 0 HA LEU A 8 8.984 -8.092 -5.310 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.490 -6.621 -4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.655 -8.285 -4.921 1.00 0.00 H new ATOM 0 HG LEU A 8 8.221 -8.160 -2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.623 -7.256 -0.825 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.138 -5.965 -1.937 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.529 -6.706 -2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.301 -9.517 -1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.256 -8.919 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.631 -9.986 -3.309 1.00 0.00 H new ATOM 131 N CYS A 9 7.291 -6.333 -6.926 1.00 0.00 N ATOM 132 CA CYS A 9 7.008 -5.381 -8.055 1.00 0.00 C ATOM 133 C CYS A 9 5.779 -5.753 -8.897 1.00 0.00 C ATOM 134 O CYS A 9 5.346 -6.886 -8.910 1.00 0.00 O ATOM 135 CB CYS A 9 8.171 -5.257 -9.067 1.00 0.00 C ATOM 136 SG CYS A 9 7.959 -3.811 -10.141 1.00 0.00 S ATOM 0 H CYS A 9 6.623 -7.098 -6.832 1.00 0.00 H new ATOM 0 HA CYS A 9 6.843 -4.444 -7.523 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.116 -5.178 -8.530 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.224 -6.160 -9.675 1.00 0.00 H new ATOM 141 N GLY A 10 5.252 -4.732 -9.532 1.00 0.00 N ATOM 142 CA GLY A 10 4.053 -4.792 -10.439 1.00 0.00 C ATOM 143 C GLY A 10 3.783 -6.179 -11.030 1.00 0.00 C ATOM 144 O GLY A 10 4.516 -6.638 -11.881 1.00 0.00 O ATOM 0 H GLY A 10 5.635 -3.790 -9.451 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.173 -4.469 -9.882 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.192 -4.082 -11.255 1.00 0.00 H new ATOM 148 N GLY A 11 2.735 -6.797 -10.552 1.00 0.00 N ATOM 149 CA GLY A 11 2.356 -8.165 -11.035 1.00 0.00 C ATOM 150 C GLY A 11 2.497 -9.100 -9.842 1.00 0.00 C ATOM 151 O GLY A 11 1.711 -10.001 -9.636 1.00 0.00 O ATOM 0 H GLY A 11 2.116 -6.410 -9.839 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.334 -8.173 -11.415 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.003 -8.480 -11.853 1.00 0.00 H new ATOM 155 N GLU A 12 3.526 -8.816 -9.097 1.00 0.00 N ATOM 156 CA GLU A 12 3.885 -9.575 -7.868 1.00 0.00 C ATOM 157 C GLU A 12 3.573 -8.790 -6.586 1.00 0.00 C ATOM 158 O GLU A 12 2.857 -9.311 -5.755 1.00 0.00 O ATOM 159 CB GLU A 12 5.384 -9.901 -7.923 1.00 0.00 C ATOM 160 CG GLU A 12 5.898 -10.571 -6.610 1.00 0.00 C ATOM 161 CD GLU A 12 7.426 -10.494 -6.596 1.00 0.00 C ATOM 162 OE1 GLU A 12 7.897 -9.379 -6.749 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.038 -11.533 -6.439 1.00 0.00 O ATOM 0 H GLU A 12 4.165 -8.048 -9.302 1.00 0.00 H new ATOM 0 HA GLU A 12 3.286 -10.485 -7.838 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.578 -10.565 -8.766 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.946 -8.984 -8.103 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.485 -10.064 -5.738 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.570 -11.609 -6.560 1.00 0.00 H new ATOM 170 N LEU A 13 4.068 -7.577 -6.421 1.00 0.00 N ATOM 171 CA LEU A 13 3.741 -6.862 -5.130 1.00 0.00 C ATOM 172 C LEU A 13 2.232 -6.788 -4.914 1.00 0.00 C ATOM 173 O LEU A 13 1.765 -6.714 -3.800 1.00 0.00 O ATOM 174 CB LEU A 13 4.342 -5.391 -5.097 1.00 0.00 C ATOM 175 CG LEU A 13 3.464 -4.283 -5.737 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.102 -2.931 -5.380 1.00 0.00 C ATOM 177 CD2 LEU A 13 3.476 -4.400 -7.235 1.00 0.00 C ATOM 0 H LEU A 13 4.654 -7.071 -7.085 1.00 0.00 H new ATOM 0 HA LEU A 13 4.198 -7.442 -4.328 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.533 -5.121 -4.058 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.306 -5.402 -5.606 1.00 0.00 H new ATOM 0 HG LEU A 13 2.441 -4.374 -5.373 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.511 -2.124 -5.814 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.131 -2.817 -4.296 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.117 -2.891 -5.776 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.855 -3.615 -7.666 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.498 -4.296 -7.600 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.084 -5.374 -7.527 1.00 0.00 H new ATOM 189 N VAL A 14 1.501 -6.819 -5.995 1.00 0.00 N ATOM 190 CA VAL A 14 0.004 -6.762 -5.935 1.00 0.00 C ATOM 191 C VAL A 14 -0.475 -7.815 -4.908 1.00 0.00 C ATOM 192 O VAL A 14 -1.446 -7.624 -4.197 1.00 0.00 O ATOM 193 CB VAL A 14 -0.511 -7.043 -7.389 1.00 0.00 C ATOM 194 CG1 VAL A 14 -0.015 -8.428 -7.865 1.00 0.00 C ATOM 195 CG2 VAL A 14 -2.054 -7.025 -7.488 1.00 0.00 C ATOM 0 H VAL A 14 1.883 -6.883 -6.939 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.383 -5.797 -5.609 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.116 -6.245 -8.018 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.377 -8.616 -8.876 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.075 -8.445 -7.860 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.393 -9.200 -7.195 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.355 -7.225 -8.516 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.470 -7.790 -6.833 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.427 -6.047 -7.185 1.00 0.00 H new ATOM 205 N ASP A 15 0.249 -8.906 -4.868 1.00 0.00 N ATOM 206 CA ASP A 15 -0.107 -9.995 -3.922 1.00 0.00 C ATOM 207 C ASP A 15 0.169 -9.546 -2.483 1.00 0.00 C ATOM 208 O ASP A 15 -0.522 -9.961 -1.574 1.00 0.00 O ATOM 209 CB ASP A 15 0.721 -11.246 -4.241 1.00 0.00 C ATOM 210 CG ASP A 15 0.052 -12.418 -3.517 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.979 -12.855 -4.017 1.00 0.00 O ATOM 212 OD2 ASP A 15 0.616 -12.801 -2.506 1.00 0.00 O ATOM 0 H ASP A 15 1.068 -9.085 -5.450 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.167 -10.227 -4.026 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.754 -11.424 -5.316 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.751 -11.123 -3.907 1.00 0.00 H new ATOM 217 N THR A 16 1.159 -8.700 -2.294 1.00 0.00 N ATOM 218 CA THR A 16 1.458 -8.240 -0.896 1.00 0.00 C ATOM 219 C THR A 16 0.138 -7.728 -0.332 1.00 0.00 C ATOM 220 O THR A 16 -0.378 -8.258 0.633 1.00 0.00 O ATOM 221 CB THR A 16 2.565 -7.082 -0.858 1.00 0.00 C ATOM 222 OG1 THR A 16 2.840 -6.964 0.536 1.00 0.00 O ATOM 223 CG2 THR A 16 2.150 -5.614 -1.125 1.00 0.00 C ATOM 0 H THR A 16 1.758 -8.317 -3.025 1.00 0.00 H new ATOM 0 HA THR A 16 1.867 -9.062 -0.309 1.00 0.00 H new ATOM 0 HB THR A 16 3.299 -7.377 -1.607 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.306 -7.620 1.031 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.027 -4.970 -1.059 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.716 -5.534 -2.122 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.415 -5.303 -0.383 1.00 0.00 H new ATOM 231 N LEU A 17 -0.399 -6.722 -0.964 1.00 0.00 N ATOM 232 CA LEU A 17 -1.683 -6.149 -0.501 1.00 0.00 C ATOM 233 C LEU A 17 -2.675 -7.294 -0.369 1.00 0.00 C ATOM 234 O LEU A 17 -3.412 -7.321 0.587 1.00 0.00 O ATOM 235 CB LEU A 17 -2.196 -5.189 -1.507 1.00 0.00 C ATOM 236 CG LEU A 17 -1.169 -4.081 -1.853 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.668 -3.309 -3.025 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.129 -3.028 -0.787 1.00 0.00 C ATOM 0 H LEU A 17 0.003 -6.272 -1.787 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.545 -5.632 0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.462 -5.729 -2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.109 -4.728 -1.131 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.211 -4.580 -1.999 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.952 -2.526 -3.277 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.788 -3.978 -3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.629 -2.857 -2.780 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.400 -2.264 -1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.114 -2.571 -0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.844 -3.482 0.162 1.00 0.00 H new ATOM 250 N GLN A 18 -2.688 -8.221 -1.290 1.00 0.00 N ATOM 251 CA GLN A 18 -3.670 -9.342 -1.155 1.00 0.00 C ATOM 252 C GLN A 18 -3.573 -9.920 0.273 1.00 0.00 C ATOM 253 O GLN A 18 -4.570 -10.325 0.835 1.00 0.00 O ATOM 254 CB GLN A 18 -3.336 -10.434 -2.208 1.00 0.00 C ATOM 255 CG GLN A 18 -4.534 -11.377 -2.457 1.00 0.00 C ATOM 256 CD GLN A 18 -5.302 -10.913 -3.703 1.00 0.00 C ATOM 257 OE1 GLN A 18 -6.257 -10.168 -3.642 1.00 0.00 O ATOM 258 NE2 GLN A 18 -4.910 -11.333 -4.871 1.00 0.00 N ATOM 0 H GLN A 18 -2.081 -8.255 -2.109 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.686 -8.985 -1.326 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.047 -9.959 -3.145 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.480 -11.016 -1.868 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.183 -12.400 -2.593 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.194 -11.380 -1.590 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.109 -11.960 -4.945 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.404 -11.035 -5.712 1.00 0.00 H new ATOM 267 N PHE A 19 -2.383 -9.939 0.822 1.00 0.00 N ATOM 268 CA PHE A 19 -2.247 -10.481 2.208 1.00 0.00 C ATOM 269 C PHE A 19 -2.389 -9.321 3.216 1.00 0.00 C ATOM 270 O PHE A 19 -3.030 -9.527 4.230 1.00 0.00 O ATOM 271 CB PHE A 19 -0.847 -11.201 2.406 1.00 0.00 C ATOM 272 CG PHE A 19 0.281 -10.270 2.914 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.252 -9.780 4.207 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.328 -9.903 2.103 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.233 -8.945 4.689 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.314 -9.066 2.580 1.00 0.00 C ATOM 277 CZ PHE A 19 2.276 -8.589 3.864 1.00 0.00 C ATOM 0 H PHE A 19 -1.522 -9.612 0.384 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.030 -11.221 2.375 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.970 -12.022 3.112 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.540 -11.640 1.457 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.564 -10.061 4.857 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.378 -10.271 1.089 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.186 -8.573 5.702 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.129 -8.782 1.931 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.058 -7.939 4.226 1.00 0.00 H new ATOM 287 N VAL A 20 -1.813 -8.155 2.977 1.00 0.00 N ATOM 288 CA VAL A 20 -1.988 -7.090 3.975 1.00 0.00 C ATOM 289 C VAL A 20 -3.411 -6.556 3.882 1.00 0.00 C ATOM 290 O VAL A 20 -4.131 -6.545 4.860 1.00 0.00 O ATOM 291 CB VAL A 20 -0.984 -5.947 3.710 1.00 0.00 C ATOM 292 CG1 VAL A 20 -0.304 -5.653 4.978 1.00 0.00 C ATOM 293 CG2 VAL A 20 0.123 -6.275 2.699 1.00 0.00 C ATOM 0 H VAL A 20 -1.252 -7.920 2.158 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.807 -7.491 4.972 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.568 -5.123 3.299 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.415 -4.848 4.827 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.039 -5.349 5.723 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.218 -6.544 5.326 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.776 -5.410 2.581 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.705 -7.123 3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.325 -6.525 1.737 1.00 0.00 H new ATOM 303 N CYS A 21 -3.767 -6.119 2.700 1.00 0.00 N ATOM 304 CA CYS A 21 -5.131 -5.572 2.463 1.00 0.00 C ATOM 305 C CYS A 21 -6.250 -6.585 2.697 1.00 0.00 C ATOM 306 O CYS A 21 -7.151 -6.407 3.497 1.00 0.00 O ATOM 307 CB CYS A 21 -5.274 -5.094 1.040 1.00 0.00 C ATOM 308 SG CYS A 21 -6.975 -4.702 0.572 1.00 0.00 S ATOM 0 H CYS A 21 -3.160 -6.120 1.881 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.232 -4.759 3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.655 -4.208 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.889 -5.861 0.368 1.00 0.00 H new ATOM 313 N GLY A 22 -6.140 -7.646 1.951 1.00 0.00 N ATOM 314 CA GLY A 22 -7.146 -8.744 2.031 1.00 0.00 C ATOM 315 C GLY A 22 -8.292 -8.583 1.007 1.00 0.00 C ATOM 316 O GLY A 22 -8.314 -7.707 0.158 1.00 0.00 O ATOM 0 H GLY A 22 -5.388 -7.803 1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.648 -9.699 1.865 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.565 -8.774 3.037 1.00 0.00 H new ATOM 320 N ASP A 23 -9.206 -9.496 1.175 1.00 0.00 N ATOM 321 CA ASP A 23 -10.466 -9.693 0.398 1.00 0.00 C ATOM 322 C ASP A 23 -11.362 -8.464 0.126 1.00 0.00 C ATOM 323 O ASP A 23 -12.511 -8.417 0.532 1.00 0.00 O ATOM 324 CB ASP A 23 -11.284 -10.781 1.150 1.00 0.00 C ATOM 325 CG ASP A 23 -10.538 -12.117 1.267 1.00 0.00 C ATOM 326 OD1 ASP A 23 -9.435 -12.061 1.795 1.00 0.00 O ATOM 327 OD2 ASP A 23 -11.117 -13.099 0.828 1.00 0.00 O ATOM 0 H ASP A 23 -9.112 -10.195 1.912 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.148 -9.969 -0.607 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.528 -10.419 2.149 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.228 -10.943 0.630 1.00 0.00 H new ATOM 332 N ARG A 24 -10.826 -7.491 -0.556 1.00 0.00 N ATOM 333 CA ARG A 24 -11.618 -6.263 -0.879 1.00 0.00 C ATOM 334 C ARG A 24 -10.942 -5.582 -2.038 1.00 0.00 C ATOM 335 O ARG A 24 -11.579 -4.937 -2.851 1.00 0.00 O ATOM 336 CB ARG A 24 -11.679 -5.269 0.317 1.00 0.00 C ATOM 337 CG ARG A 24 -10.524 -5.432 1.306 1.00 0.00 C ATOM 338 CD ARG A 24 -10.483 -4.193 2.226 1.00 0.00 C ATOM 339 NE ARG A 24 -11.857 -3.785 2.695 1.00 0.00 N ATOM 340 CZ ARG A 24 -12.524 -4.479 3.574 1.00 0.00 C ATOM 341 NH1 ARG A 24 -11.893 -4.854 4.649 1.00 0.00 N ATOM 342 NH2 ARG A 24 -13.773 -4.752 3.328 1.00 0.00 N ATOM 0 H ARG A 24 -9.868 -7.490 -0.907 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.641 -6.558 -1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.676 -4.249 -0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.622 -5.407 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.658 -6.338 1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.580 -5.537 0.771 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.854 -4.405 3.091 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.021 -3.362 1.693 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.278 -2.939 2.312 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.913 -4.603 4.779 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.379 -5.399 5.362 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.206 -4.424 2.465 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.318 -5.293 3.999 1.00 0.00 H new ATOM 356 N GLY A 25 -9.648 -5.751 -2.073 1.00 0.00 N ATOM 357 CA GLY A 25 -8.872 -5.128 -3.173 1.00 0.00 C ATOM 358 C GLY A 25 -8.139 -3.925 -2.599 1.00 0.00 C ATOM 359 O GLY A 25 -8.369 -3.561 -1.467 1.00 0.00 O ATOM 0 H GLY A 25 -9.104 -6.286 -1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.164 -5.842 -3.594 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.535 -4.822 -3.982 1.00 0.00 H new ATOM 363 N PHE A 26 -7.284 -3.319 -3.372 1.00 0.00 N ATOM 364 CA PHE A 26 -6.502 -2.135 -2.879 1.00 0.00 C ATOM 365 C PHE A 26 -6.306 -1.142 -4.002 1.00 0.00 C ATOM 366 O PHE A 26 -6.403 -1.536 -5.150 1.00 0.00 O ATOM 367 CB PHE A 26 -5.150 -2.636 -2.361 1.00 0.00 C ATOM 368 CG PHE A 26 -4.876 -4.013 -2.973 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.244 -4.166 -4.177 1.00 0.00 C ATOM 370 CD2 PHE A 26 -5.288 -5.132 -2.293 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.028 -5.420 -4.686 1.00 0.00 C ATOM 372 CE2 PHE A 26 -5.078 -6.385 -2.788 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.441 -6.544 -3.998 1.00 0.00 C ATOM 0 H PHE A 26 -7.086 -3.590 -4.335 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.041 -1.633 -2.076 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.358 -1.937 -2.631 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.161 -2.700 -1.273 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.915 -3.297 -4.727 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.790 -5.017 -1.344 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.529 -5.531 -5.637 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.410 -7.250 -2.233 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.267 -7.530 -4.402 1.00 0.00 H new ATOM 383 N TYR A 27 -6.028 0.089 -3.652 1.00 0.00 N ATOM 384 CA TYR A 27 -5.829 1.120 -4.712 1.00 0.00 C ATOM 385 C TYR A 27 -4.651 2.080 -4.393 1.00 0.00 C ATOM 386 O TYR A 27 -4.648 2.754 -3.382 1.00 0.00 O ATOM 387 CB TYR A 27 -7.087 2.010 -4.867 1.00 0.00 C ATOM 388 CG TYR A 27 -8.446 1.282 -4.744 1.00 0.00 C ATOM 389 CD1 TYR A 27 -8.780 0.211 -5.552 1.00 0.00 C ATOM 390 CD2 TYR A 27 -9.377 1.718 -3.816 1.00 0.00 C ATOM 391 CE1 TYR A 27 -10.011 -0.407 -5.438 1.00 0.00 C ATOM 392 CE2 TYR A 27 -10.604 1.102 -3.701 1.00 0.00 C ATOM 393 CZ TYR A 27 -10.929 0.040 -4.510 1.00 0.00 C ATOM 394 OH TYR A 27 -12.168 -0.553 -4.373 1.00 0.00 O ATOM 0 H TYR A 27 -5.932 0.420 -2.692 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.620 0.559 -5.623 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.048 2.796 -4.113 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.045 2.499 -5.840 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.069 -0.148 -6.282 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.138 2.553 -3.174 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.255 -1.242 -6.077 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.315 1.456 -2.970 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.672 -0.098 -3.666 1.00 0.00 H new ATOM 635 N ILE A 42 1.654 2.756 -4.464 1.00 0.00 N ATOM 636 CA ILE A 42 2.132 1.384 -4.687 1.00 0.00 C ATOM 637 C ILE A 42 3.201 1.464 -5.783 1.00 0.00 C ATOM 638 O ILE A 42 3.323 2.475 -6.449 1.00 0.00 O ATOM 639 CB ILE A 42 0.885 0.596 -5.091 1.00 0.00 C ATOM 640 CG1 ILE A 42 -0.059 0.417 -3.889 1.00 0.00 C ATOM 641 CG2 ILE A 42 1.226 -0.726 -5.706 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.624 -0.434 -2.805 1.00 0.00 C ATOM 0 HA ILE A 42 2.592 0.896 -3.828 1.00 0.00 H new ATOM 0 HB ILE A 42 0.368 1.178 -5.854 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.330 1.391 -3.481 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.983 -0.063 -4.211 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.309 -1.249 -5.976 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.830 -0.567 -6.599 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.788 -1.326 -4.990 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.052 -0.555 -1.958 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.873 -1.413 -3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.536 0.063 -2.473 1.00 0.00 H new ATOM 654 N VAL A 43 3.896 0.363 -5.910 1.00 0.00 N ATOM 655 CA VAL A 43 5.011 0.099 -6.855 1.00 0.00 C ATOM 656 C VAL A 43 6.112 1.117 -6.636 1.00 0.00 C ATOM 657 O VAL A 43 7.209 0.712 -6.315 1.00 0.00 O ATOM 658 CB VAL A 43 4.529 0.113 -8.362 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.865 -1.238 -8.678 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.545 1.214 -8.771 1.00 0.00 C ATOM 0 H VAL A 43 3.702 -0.448 -5.323 1.00 0.00 H new ATOM 0 HA VAL A 43 5.394 -0.902 -6.655 1.00 0.00 H new ATOM 0 HB VAL A 43 5.438 0.312 -8.929 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.527 -1.244 -9.714 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.586 -2.042 -8.527 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.011 -1.387 -8.017 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.298 1.107 -9.827 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.636 1.129 -8.175 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.000 2.190 -8.602 1.00 0.00 H new ATOM 670 N GLU A 44 5.884 2.393 -6.779 1.00 0.00 N ATOM 671 CA GLU A 44 7.018 3.323 -6.540 1.00 0.00 C ATOM 672 C GLU A 44 7.535 3.101 -5.118 1.00 0.00 C ATOM 673 O GLU A 44 8.726 3.071 -4.888 1.00 0.00 O ATOM 674 CB GLU A 44 6.537 4.759 -6.738 1.00 0.00 C ATOM 675 CG GLU A 44 6.688 5.047 -8.258 1.00 0.00 C ATOM 676 CD GLU A 44 6.061 6.391 -8.680 1.00 0.00 C ATOM 677 OE1 GLU A 44 5.425 7.017 -7.846 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.247 6.723 -9.840 1.00 0.00 O ATOM 0 H GLU A 44 4.995 2.819 -7.041 1.00 0.00 H new ATOM 0 HA GLU A 44 7.831 3.137 -7.242 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.501 4.872 -6.419 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.131 5.456 -6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.746 5.048 -8.519 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.221 4.241 -8.823 1.00 0.00 H new ATOM 685 N GLU A 45 6.648 2.934 -4.181 1.00 0.00 N ATOM 686 CA GLU A 45 7.135 2.714 -2.793 1.00 0.00 C ATOM 687 C GLU A 45 7.760 1.312 -2.620 1.00 0.00 C ATOM 688 O GLU A 45 8.798 1.174 -2.017 1.00 0.00 O ATOM 689 CB GLU A 45 5.957 2.869 -1.853 1.00 0.00 C ATOM 690 CG GLU A 45 5.031 1.673 -2.096 1.00 0.00 C ATOM 691 CD GLU A 45 3.716 1.839 -1.365 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.266 2.970 -1.307 1.00 0.00 O ATOM 693 OE2 GLU A 45 3.248 0.813 -0.906 1.00 0.00 O ATOM 0 H GLU A 45 5.636 2.939 -4.308 1.00 0.00 H new ATOM 0 HA GLU A 45 7.913 3.444 -2.570 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.292 2.893 -0.816 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.434 3.807 -2.041 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.845 1.566 -3.165 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.521 0.758 -1.764 1.00 0.00 H new ATOM 700 N CYS A 46 7.117 0.302 -3.144 1.00 0.00 N ATOM 701 CA CYS A 46 7.635 -1.103 -3.018 1.00 0.00 C ATOM 702 C CYS A 46 8.587 -1.525 -4.139 1.00 0.00 C ATOM 703 O CYS A 46 9.701 -1.945 -3.893 1.00 0.00 O ATOM 704 CB CYS A 46 6.423 -2.059 -2.981 1.00 0.00 C ATOM 705 SG CYS A 46 6.522 -3.527 -1.940 1.00 0.00 S ATOM 0 H CYS A 46 6.242 0.387 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 46 8.222 -1.149 -2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.555 -1.483 -2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.228 -2.388 -4.002 1.00 0.00 H new ATOM 710 N CYS A 47 8.107 -1.395 -5.349 1.00 0.00 N ATOM 711 CA CYS A 47 8.945 -1.780 -6.528 1.00 0.00 C ATOM 712 C CYS A 47 10.140 -0.825 -6.572 1.00 0.00 C ATOM 713 O CYS A 47 11.246 -1.282 -6.777 1.00 0.00 O ATOM 714 CB CYS A 47 8.175 -1.655 -7.896 1.00 0.00 C ATOM 715 SG CYS A 47 9.056 -2.311 -9.342 1.00 0.00 S ATOM 0 H CYS A 47 7.177 -1.041 -5.573 1.00 0.00 H new ATOM 0 HA CYS A 47 9.236 -2.824 -6.409 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.221 -2.174 -7.806 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.951 -0.603 -8.074 1.00 0.00 H new ATOM 720 N PHE A 48 9.941 0.463 -6.391 1.00 0.00 N ATOM 721 CA PHE A 48 11.083 1.378 -6.431 1.00 0.00 C ATOM 722 C PHE A 48 11.664 1.630 -5.017 1.00 0.00 C ATOM 723 O PHE A 48 12.876 1.590 -4.902 1.00 0.00 O ATOM 724 CB PHE A 48 10.541 2.620 -7.094 1.00 0.00 C ATOM 725 CG PHE A 48 10.466 2.616 -8.636 1.00 0.00 C ATOM 726 CD1 PHE A 48 10.287 1.452 -9.365 1.00 0.00 C ATOM 727 CD2 PHE A 48 10.560 3.816 -9.322 1.00 0.00 C ATOM 728 CE1 PHE A 48 10.203 1.485 -10.740 1.00 0.00 C ATOM 729 CE2 PHE A 48 10.475 3.850 -10.700 1.00 0.00 C ATOM 730 CZ PHE A 48 10.296 2.684 -11.412 1.00 0.00 C ATOM 0 H PHE A 48 9.035 0.899 -6.220 1.00 0.00 H new ATOM 0 HA PHE A 48 11.931 0.978 -6.986 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.538 2.801 -6.707 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.158 3.464 -6.787 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.212 0.506 -8.849 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.701 4.735 -8.773 1.00 0.00 H new ATOM 0 HE1 PHE A 48 10.064 0.568 -11.293 1.00 0.00 H new ATOM 0 HE2 PHE A 48 10.549 4.793 -11.221 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.229 2.710 -12.490 1.00 0.00 H new ATOM 740 N ARG A 49 10.877 1.887 -3.982 1.00 0.00 N ATOM 741 CA ARG A 49 11.576 2.116 -2.668 1.00 0.00 C ATOM 742 C ARG A 49 11.759 0.861 -1.806 1.00 0.00 C ATOM 743 O ARG A 49 12.632 0.043 -2.029 1.00 0.00 O ATOM 744 CB ARG A 49 10.800 3.284 -1.923 1.00 0.00 C ATOM 745 CG ARG A 49 10.813 4.546 -2.847 1.00 0.00 C ATOM 746 CD ARG A 49 10.208 5.754 -2.109 1.00 0.00 C ATOM 747 NE ARG A 49 11.102 6.076 -0.956 1.00 0.00 N ATOM 748 CZ ARG A 49 11.917 7.089 -0.995 1.00 0.00 C ATOM 749 NH1 ARG A 49 13.061 6.912 -1.586 1.00 0.00 N ATOM 750 NH2 ARG A 49 11.548 8.209 -0.446 1.00 0.00 N ATOM 0 H ARG A 49 9.859 1.945 -3.985 1.00 0.00 H new ATOM 0 HA ARG A 49 12.608 2.407 -2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.775 2.982 -1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.275 3.507 -0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.835 4.772 -3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.246 4.345 -3.756 1.00 0.00 H new ATOM 0 HD2 ARG A 49 10.125 6.609 -2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.201 5.524 -1.760 1.00 0.00 H new ATOM 0 HE ARG A 49 11.073 5.490 -0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.289 6.006 -1.996 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.731 7.679 -1.640 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.635 8.280 0.004 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.171 9.016 -0.465 1.00 0.00 H new ATOM 764 N SER A 50 10.924 0.758 -0.828 1.00 0.00 N ATOM 765 CA SER A 50 10.896 -0.374 0.153 1.00 0.00 C ATOM 766 C SER A 50 9.517 -0.428 0.850 1.00 0.00 C ATOM 767 O SER A 50 9.100 0.588 1.373 1.00 0.00 O ATOM 768 CB SER A 50 11.949 -0.156 1.234 1.00 0.00 C ATOM 769 OG SER A 50 13.222 -0.006 0.608 1.00 0.00 O ATOM 0 H SER A 50 10.204 1.458 -0.648 1.00 0.00 H new ATOM 0 HA SER A 50 11.092 -1.300 -0.388 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.710 0.731 1.821 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.964 -1.000 1.923 1.00 0.00 H new ATOM 0 HG SER A 50 13.908 0.137 1.293 1.00 0.00 H new ATOM 775 N CYS A 51 8.850 -1.555 0.847 1.00 0.00 N ATOM 776 CA CYS A 51 7.511 -1.662 1.517 1.00 0.00 C ATOM 777 C CYS A 51 7.745 -1.723 3.049 1.00 0.00 C ATOM 778 O CYS A 51 8.764 -2.220 3.489 1.00 0.00 O ATOM 779 CB CYS A 51 6.798 -2.950 1.046 1.00 0.00 C ATOM 780 SG CYS A 51 5.563 -2.912 -0.276 1.00 0.00 S ATOM 0 H CYS A 51 9.176 -2.415 0.406 1.00 0.00 H new ATOM 0 HA CYS A 51 6.888 -0.804 1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.575 -3.648 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.313 -3.383 1.921 1.00 0.00 H new ATOM 785 N ASP A 52 6.805 -1.224 3.816 1.00 0.00 N ATOM 786 CA ASP A 52 6.925 -1.230 5.322 1.00 0.00 C ATOM 787 C ASP A 52 5.693 -1.876 5.962 1.00 0.00 C ATOM 788 O ASP A 52 5.328 -1.619 7.092 1.00 0.00 O ATOM 789 CB ASP A 52 7.048 0.208 5.797 1.00 0.00 C ATOM 790 CG ASP A 52 7.446 0.307 7.287 1.00 0.00 C ATOM 791 OD1 ASP A 52 8.302 -0.475 7.672 1.00 0.00 O ATOM 792 OD2 ASP A 52 6.882 1.160 7.955 1.00 0.00 O ATOM 0 H ASP A 52 5.944 -0.805 3.463 1.00 0.00 H new ATOM 0 HA ASP A 52 7.802 -1.807 5.613 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.791 0.725 5.191 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.098 0.721 5.643 1.00 0.00 H new ATOM 797 N LEU A 53 5.068 -2.709 5.184 1.00 0.00 N ATOM 798 CA LEU A 53 3.834 -3.453 5.616 1.00 0.00 C ATOM 799 C LEU A 53 2.666 -2.442 5.802 1.00 0.00 C ATOM 800 O LEU A 53 1.739 -2.391 5.013 1.00 0.00 O ATOM 801 CB LEU A 53 4.145 -4.213 6.960 1.00 0.00 C ATOM 802 CG LEU A 53 3.170 -5.397 7.230 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.695 -5.004 7.093 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.431 -6.546 6.243 1.00 0.00 C ATOM 0 H LEU A 53 5.365 -2.919 4.231 1.00 0.00 H new ATOM 0 HA LEU A 53 3.540 -4.182 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.167 -4.591 6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.091 -3.509 7.790 1.00 0.00 H new ATOM 0 HG LEU A 53 3.359 -5.703 8.259 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.067 -5.872 7.293 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.461 -4.214 7.807 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.506 -4.646 6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.741 -7.365 6.447 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.282 -6.191 5.223 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.456 -6.899 6.358 1.00 0.00 H new ATOM 816 N ALA A 54 2.730 -1.650 6.840 1.00 0.00 N ATOM 817 CA ALA A 54 1.668 -0.625 7.137 1.00 0.00 C ATOM 818 C ALA A 54 1.153 0.126 5.894 1.00 0.00 C ATOM 819 O ALA A 54 -0.034 0.372 5.752 1.00 0.00 O ATOM 820 CB ALA A 54 2.233 0.385 8.147 1.00 0.00 C ATOM 0 H ALA A 54 3.493 -1.667 7.517 1.00 0.00 H new ATOM 0 HA ALA A 54 0.810 -1.164 7.539 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.476 1.136 8.373 1.00 0.00 H new ATOM 0 HB2 ALA A 54 2.514 -0.135 9.063 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.111 0.872 7.722 1.00 0.00 H new ATOM 826 N LEU A 55 2.067 0.476 5.025 1.00 0.00 N ATOM 827 CA LEU A 55 1.757 1.200 3.771 1.00 0.00 C ATOM 828 C LEU A 55 0.639 0.426 3.041 1.00 0.00 C ATOM 829 O LEU A 55 -0.420 0.896 2.671 1.00 0.00 O ATOM 830 CB LEU A 55 3.088 1.217 2.996 1.00 0.00 C ATOM 831 CG LEU A 55 3.824 2.572 2.991 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.154 2.377 2.222 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.017 3.638 2.224 1.00 0.00 C ATOM 0 H LEU A 55 3.060 0.276 5.148 1.00 0.00 H new ATOM 0 HA LEU A 55 1.394 2.219 3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.749 0.463 3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.894 0.923 1.965 1.00 0.00 H new ATOM 0 HG LEU A 55 3.972 2.897 4.021 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.702 3.319 2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.756 1.619 2.723 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.941 2.056 1.202 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.559 4.583 2.236 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.875 3.315 1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.045 3.771 2.700 1.00 0.00 H new ATOM 845 N LEU A 56 0.979 -0.814 2.893 1.00 0.00 N ATOM 846 CA LEU A 56 0.120 -1.804 2.218 1.00 0.00 C ATOM 847 C LEU A 56 -1.157 -2.009 2.997 1.00 0.00 C ATOM 848 O LEU A 56 -2.197 -2.099 2.370 1.00 0.00 O ATOM 849 CB LEU A 56 0.913 -3.099 2.099 1.00 0.00 C ATOM 850 CG LEU A 56 2.292 -2.926 1.353 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.189 -1.993 0.127 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.479 -2.497 2.266 1.00 0.00 C ATOM 0 H LEU A 56 1.862 -1.197 3.231 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.165 -1.455 1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.096 -3.497 3.097 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.312 -3.837 1.568 1.00 0.00 H new ATOM 0 HG LEU A 56 2.526 -3.933 1.006 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.166 -1.909 -0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.473 -2.404 -0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.856 -1.006 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.384 -2.403 1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.252 -1.538 2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.633 -3.249 3.040 1.00 0.00 H new ATOM 864 N GLU A 57 -1.065 -2.067 4.305 1.00 0.00 N ATOM 865 CA GLU A 57 -2.312 -2.268 5.093 1.00 0.00 C ATOM 866 C GLU A 57 -3.349 -1.194 4.651 1.00 0.00 C ATOM 867 O GLU A 57 -4.495 -1.474 4.355 1.00 0.00 O ATOM 868 CB GLU A 57 -2.053 -2.084 6.614 1.00 0.00 C ATOM 869 CG GLU A 57 -0.980 -3.061 7.099 1.00 0.00 C ATOM 870 CD GLU A 57 -0.930 -3.099 8.632 1.00 0.00 C ATOM 871 OE1 GLU A 57 -0.512 -2.100 9.194 1.00 0.00 O ATOM 872 OE2 GLU A 57 -1.313 -4.119 9.178 1.00 0.00 O ATOM 0 H GLU A 57 -0.203 -1.986 4.845 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.675 -3.280 4.915 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.737 -1.060 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.978 -2.246 7.168 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.189 -4.059 6.713 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.007 -2.764 6.706 1.00 0.00 H new ATOM 879 N THR A 58 -2.891 0.038 4.611 1.00 0.00 N ATOM 880 CA THR A 58 -3.785 1.177 4.208 1.00 0.00 C ATOM 881 C THR A 58 -4.050 1.276 2.690 1.00 0.00 C ATOM 882 O THR A 58 -4.864 2.093 2.294 1.00 0.00 O ATOM 883 CB THR A 58 -3.150 2.524 4.770 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.934 3.627 4.311 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.755 2.803 4.224 1.00 0.00 C ATOM 0 H THR A 58 -1.934 0.305 4.841 1.00 0.00 H new ATOM 0 HA THR A 58 -4.769 0.994 4.641 1.00 0.00 H new ATOM 0 HB THR A 58 -3.116 2.410 5.853 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.507 3.336 3.572 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.379 3.735 4.646 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.087 1.986 4.497 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.800 2.888 3.138 1.00 0.00 H new ATOM 893 N TYR A 59 -3.387 0.487 1.879 1.00 0.00 N ATOM 894 CA TYR A 59 -3.682 0.601 0.399 1.00 0.00 C ATOM 895 C TYR A 59 -4.996 -0.114 0.109 1.00 0.00 C ATOM 896 O TYR A 59 -5.617 0.052 -0.926 1.00 0.00 O ATOM 897 CB TYR A 59 -2.524 -0.015 -0.411 1.00 0.00 C ATOM 898 CG TYR A 59 -1.554 1.136 -0.704 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.938 2.154 -1.549 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.310 1.196 -0.127 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.088 3.206 -1.799 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.537 2.248 -0.378 1.00 0.00 C ATOM 903 CZ TYR A 59 0.147 3.266 -1.218 1.00 0.00 C ATOM 904 OH TYR A 59 0.929 4.362 -1.490 1.00 0.00 O ATOM 0 H TYR A 59 -2.686 -0.202 2.150 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.775 1.647 0.108 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.031 -0.807 0.153 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.889 -0.462 -1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.911 2.126 -2.017 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.008 0.404 0.535 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.402 3.997 -2.465 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.512 2.276 0.085 1.00 0.00 H new ATOM 0 HH TYR A 59 1.873 4.101 -1.480 1.00 0.00 H new ATOM 914 N CYS A 60 -5.361 -0.912 1.068 1.00 0.00 N ATOM 915 CA CYS A 60 -6.604 -1.693 1.005 1.00 0.00 C ATOM 916 C CYS A 60 -7.821 -0.785 0.753 1.00 0.00 C ATOM 917 O CYS A 60 -7.961 0.284 1.314 1.00 0.00 O ATOM 918 CB CYS A 60 -6.706 -2.423 2.319 1.00 0.00 C ATOM 919 SG CYS A 60 -7.712 -3.908 2.271 1.00 0.00 S ATOM 0 H CYS A 60 -4.822 -1.054 1.922 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.590 -2.398 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.703 -2.690 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.118 -1.744 3.066 1.00 0.00 H new ATOM 924 N ALA A 61 -8.683 -1.267 -0.092 1.00 0.00 N ATOM 925 CA ALA A 61 -9.948 -0.580 -0.512 1.00 0.00 C ATOM 926 C ALA A 61 -10.967 -0.339 0.620 1.00 0.00 C ATOM 927 O ALA A 61 -12.155 -0.269 0.375 1.00 0.00 O ATOM 928 CB ALA A 61 -10.593 -1.437 -1.623 1.00 0.00 C ATOM 0 H ALA A 61 -8.556 -2.173 -0.542 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.674 0.418 -0.855 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.519 -0.966 -1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.906 -1.518 -2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.810 -2.432 -1.235 1.00 0.00 H new