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= 0.108 USER MOD Single : A 16 THR OG1 : rot 16:sc= -5.05! USER MOD Single : A 18 GLN : amide:sc= -0.0029 X(o=-0.0029,f=-0.29) USER MOD Single : A 27 TYR OH : rot 15:sc= -0.461 USER MOD Single : A 50 SER OG : rot 180:sc= 0.152 USER MOD Single : A 58 THR OG1 : rot -21:sc= 0.148 USER MOD Single : A 59 TYR OH : rot 22:sc= 0.539 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.820 -8.050 2.153 1.00 0.00 N ATOM 84 CA GLU A 6 11.098 -7.772 0.712 1.00 0.00 C ATOM 85 C GLU A 6 10.315 -6.517 0.252 1.00 0.00 C ATOM 86 O GLU A 6 9.310 -6.183 0.850 1.00 0.00 O ATOM 87 CB GLU A 6 10.662 -9.032 -0.057 1.00 0.00 C ATOM 88 CG GLU A 6 9.160 -9.307 0.301 1.00 0.00 C ATOM 89 CD GLU A 6 8.891 -10.751 0.713 1.00 0.00 C ATOM 90 OE1 GLU A 6 9.453 -11.162 1.716 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.122 -11.374 0.003 1.00 0.00 O ATOM 0 HA GLU A 6 12.152 -7.562 0.530 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.780 -8.886 -1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.284 -9.884 0.219 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.860 -8.643 1.112 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.538 -9.060 -0.559 1.00 0.00 H new ATOM 98 N THR A 7 10.782 -5.853 -0.778 1.00 0.00 N ATOM 99 CA THR A 7 10.081 -4.624 -1.311 1.00 0.00 C ATOM 100 C THR A 7 9.051 -5.011 -2.384 1.00 0.00 C ATOM 101 O THR A 7 8.004 -4.405 -2.495 1.00 0.00 O ATOM 102 CB THR A 7 11.104 -3.656 -1.952 1.00 0.00 C ATOM 103 OG1 THR A 7 12.221 -4.486 -2.268 1.00 0.00 O ATOM 104 CG2 THR A 7 11.615 -2.577 -0.974 1.00 0.00 C ATOM 0 H THR A 7 11.630 -6.108 -1.284 1.00 0.00 H new ATOM 0 HA THR A 7 9.580 -4.140 -0.473 1.00 0.00 H new ATOM 0 HB THR A 7 10.643 -3.139 -2.793 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.923 -3.944 -2.685 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.329 -1.931 -1.485 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.775 -1.980 -0.619 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.103 -3.057 -0.126 1.00 0.00 H new ATOM 112 N LEU A 8 9.428 -6.029 -3.122 1.00 0.00 N ATOM 113 CA LEU A 8 8.610 -6.615 -4.249 1.00 0.00 C ATOM 114 C LEU A 8 8.301 -5.613 -5.372 1.00 0.00 C ATOM 115 O LEU A 8 8.440 -4.429 -5.162 1.00 0.00 O ATOM 116 CB LEU A 8 7.246 -7.119 -3.769 1.00 0.00 C ATOM 117 CG LEU A 8 7.342 -8.037 -2.539 1.00 0.00 C ATOM 118 CD1 LEU A 8 7.002 -7.249 -1.257 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.328 -9.150 -2.699 1.00 0.00 C ATOM 0 H LEU A 8 10.319 -6.506 -2.984 1.00 0.00 H new ATOM 0 HA LEU A 8 9.237 -7.425 -4.623 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.613 -6.264 -3.529 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.758 -7.659 -4.581 1.00 0.00 H new ATOM 0 HG LEU A 8 8.354 -8.433 -2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.074 -7.910 -0.394 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.704 -6.423 -1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.988 -6.856 -1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.378 -9.815 -1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.328 -8.723 -2.770 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.547 -9.714 -3.605 1.00 0.00 H new ATOM 131 N CYS A 9 7.885 -6.053 -6.540 1.00 0.00 N ATOM 132 CA CYS A 9 7.586 -5.027 -7.606 1.00 0.00 C ATOM 133 C CYS A 9 6.495 -5.406 -8.623 1.00 0.00 C ATOM 134 O CYS A 9 6.189 -6.557 -8.861 1.00 0.00 O ATOM 135 CB CYS A 9 8.863 -4.694 -8.396 1.00 0.00 C ATOM 136 SG CYS A 9 8.751 -3.165 -9.359 1.00 0.00 S ATOM 0 H CYS A 9 7.743 -7.030 -6.798 1.00 0.00 H new ATOM 0 HA CYS A 9 7.203 -4.175 -7.044 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.698 -4.614 -7.700 1.00 0.00 H new ATOM 0 HB3 CYS A 9 9.088 -5.521 -9.070 1.00 0.00 H new ATOM 141 N GLY A 10 5.931 -4.377 -9.197 1.00 0.00 N ATOM 142 CA GLY A 10 4.847 -4.527 -10.218 1.00 0.00 C ATOM 143 C GLY A 10 3.805 -5.570 -9.816 1.00 0.00 C ATOM 144 O GLY A 10 3.382 -5.609 -8.676 1.00 0.00 O ATOM 0 H GLY A 10 6.183 -3.409 -8.996 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.356 -3.565 -10.366 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.289 -4.809 -11.174 1.00 0.00 H new ATOM 148 N GLY A 11 3.426 -6.388 -10.767 1.00 0.00 N ATOM 149 CA GLY A 11 2.408 -7.457 -10.505 1.00 0.00 C ATOM 150 C GLY A 11 2.724 -8.190 -9.207 1.00 0.00 C ATOM 151 O GLY A 11 1.861 -8.345 -8.366 1.00 0.00 O ATOM 0 H GLY A 11 3.781 -6.362 -11.723 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.414 -7.014 -10.446 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.393 -8.164 -11.334 1.00 0.00 H new ATOM 155 N GLU A 12 3.956 -8.609 -9.086 1.00 0.00 N ATOM 156 CA GLU A 12 4.390 -9.340 -7.857 1.00 0.00 C ATOM 157 C GLU A 12 4.003 -8.504 -6.631 1.00 0.00 C ATOM 158 O GLU A 12 3.352 -8.975 -5.719 1.00 0.00 O ATOM 159 CB GLU A 12 5.905 -9.529 -7.916 1.00 0.00 C ATOM 160 CG GLU A 12 6.421 -10.213 -6.643 1.00 0.00 C ATOM 161 CD GLU A 12 7.935 -9.995 -6.624 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.286 -8.872 -6.288 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.632 -10.938 -6.947 1.00 0.00 O ATOM 0 H GLU A 12 4.684 -8.476 -9.788 1.00 0.00 H new ATOM 0 HA GLU A 12 3.909 -10.316 -7.791 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.167 -10.129 -8.788 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.392 -8.561 -8.037 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.955 -9.785 -5.755 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.181 -11.276 -6.648 1.00 0.00 H new ATOM 170 N LEU A 13 4.419 -7.268 -6.657 1.00 0.00 N ATOM 171 CA LEU A 13 4.108 -6.355 -5.523 1.00 0.00 C ATOM 172 C LEU A 13 2.585 -6.236 -5.311 1.00 0.00 C ATOM 173 O LEU A 13 2.130 -6.000 -4.205 1.00 0.00 O ATOM 174 CB LEU A 13 4.789 -4.984 -5.833 1.00 0.00 C ATOM 175 CG LEU A 13 4.249 -3.863 -4.941 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.693 -4.121 -3.496 1.00 0.00 C ATOM 177 CD2 LEU A 13 4.819 -2.564 -5.488 1.00 0.00 C ATOM 0 H LEU A 13 4.961 -6.851 -7.414 1.00 0.00 H new ATOM 0 HA LEU A 13 4.499 -6.745 -4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.866 -5.074 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.625 -4.726 -6.879 1.00 0.00 H new ATOM 0 HG LEU A 13 3.160 -3.814 -4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.314 -3.328 -2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.300 -5.081 -3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.782 -4.138 -3.447 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.463 -1.728 -4.885 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.908 -2.600 -5.451 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.495 -2.431 -6.520 1.00 0.00 H new ATOM 189 N VAL A 14 1.805 -6.391 -6.348 1.00 0.00 N ATOM 190 CA VAL A 14 0.324 -6.288 -6.130 1.00 0.00 C ATOM 191 C VAL A 14 -0.039 -7.473 -5.195 1.00 0.00 C ATOM 192 O VAL A 14 -0.958 -7.390 -4.394 1.00 0.00 O ATOM 193 CB VAL A 14 -0.405 -6.384 -7.501 1.00 0.00 C ATOM 194 CG1 VAL A 14 -1.936 -6.209 -7.305 1.00 0.00 C ATOM 195 CG2 VAL A 14 0.094 -5.227 -8.393 1.00 0.00 C ATOM 0 H VAL A 14 2.109 -6.578 -7.304 1.00 0.00 H new ATOM 0 HA VAL A 14 0.023 -5.342 -5.681 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.201 -7.355 -7.953 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.437 -6.278 -8.271 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.310 -6.992 -6.646 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.137 -5.234 -6.861 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.404 -5.273 -9.362 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.132 -4.274 -7.914 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.171 -5.315 -8.534 1.00 0.00 H new ATOM 205 N ASP A 15 0.705 -8.551 -5.302 1.00 0.00 N ATOM 206 CA ASP A 15 0.394 -9.715 -4.415 1.00 0.00 C ATOM 207 C ASP A 15 0.810 -9.338 -2.968 1.00 0.00 C ATOM 208 O ASP A 15 0.528 -10.045 -2.013 1.00 0.00 O ATOM 209 CB ASP A 15 1.173 -10.982 -4.849 1.00 0.00 C ATOM 210 CG ASP A 15 0.448 -12.163 -4.187 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.596 -12.548 -4.688 1.00 0.00 O ATOM 212 OD2 ASP A 15 0.999 -12.611 -3.193 1.00 0.00 O ATOM 0 H ASP A 15 1.489 -8.673 -5.943 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.671 -9.936 -4.480 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.179 -11.085 -5.934 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.213 -10.931 -4.527 1.00 0.00 H new ATOM 217 N THR A 16 1.489 -8.220 -2.843 1.00 0.00 N ATOM 218 CA THR A 16 1.929 -7.751 -1.490 1.00 0.00 C ATOM 219 C THR A 16 0.621 -7.233 -0.881 1.00 0.00 C ATOM 220 O THR A 16 0.172 -7.728 0.132 1.00 0.00 O ATOM 221 CB THR A 16 2.956 -6.599 -1.598 1.00 0.00 C ATOM 222 OG1 THR A 16 3.958 -7.093 -2.469 1.00 0.00 O ATOM 223 CG2 THR A 16 3.768 -6.425 -0.319 1.00 0.00 C ATOM 0 H THR A 16 1.756 -7.614 -3.619 1.00 0.00 H new ATOM 0 HA THR A 16 2.419 -8.531 -0.907 1.00 0.00 H new ATOM 0 HB THR A 16 2.421 -5.689 -1.871 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.618 -7.878 -2.947 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.474 -5.605 -0.445 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.097 -6.202 0.510 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.314 -7.344 -0.107 1.00 0.00 H new ATOM 231 N LEU A 17 0.012 -6.249 -1.497 1.00 0.00 N ATOM 232 CA LEU A 17 -1.261 -5.755 -0.909 1.00 0.00 C ATOM 233 C LEU A 17 -2.172 -6.959 -0.757 1.00 0.00 C ATOM 234 O LEU A 17 -2.713 -7.201 0.296 1.00 0.00 O ATOM 235 CB LEU A 17 -2.007 -4.855 -1.807 1.00 0.00 C ATOM 236 CG LEU A 17 -1.191 -3.685 -2.297 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.894 -3.074 -3.454 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.218 -2.650 -1.239 1.00 0.00 C ATOM 0 H LEU A 17 0.329 -5.785 -2.348 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.006 -5.230 0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.364 -5.424 -2.665 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.887 -4.481 -1.285 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.183 -4.012 -2.551 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.318 -2.225 -3.823 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.999 -3.813 -4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.882 -2.734 -3.142 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.636 -1.786 -1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.248 -2.345 -1.054 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.790 -3.056 -0.322 1.00 0.00 H new ATOM 250 N GLN A 18 -2.292 -7.680 -1.839 1.00 0.00 N ATOM 251 CA GLN A 18 -3.157 -8.880 -1.854 1.00 0.00 C ATOM 252 C GLN A 18 -2.996 -9.764 -0.620 1.00 0.00 C ATOM 253 O GLN A 18 -3.980 -10.375 -0.258 1.00 0.00 O ATOM 254 CB GLN A 18 -2.844 -9.666 -3.135 1.00 0.00 C ATOM 255 CG GLN A 18 -3.998 -10.626 -3.488 1.00 0.00 C ATOM 256 CD GLN A 18 -3.725 -11.206 -4.881 1.00 0.00 C ATOM 257 OE1 GLN A 18 -3.460 -10.488 -5.824 1.00 0.00 O ATOM 258 NE2 GLN A 18 -3.782 -12.491 -5.066 1.00 0.00 N ATOM 0 H GLN A 18 -1.819 -7.481 -2.721 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.197 -8.554 -1.836 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.677 -8.973 -3.960 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.922 -10.232 -3.003 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.068 -11.425 -2.750 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.951 -10.097 -3.476 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.003 -13.109 -4.285 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.606 -12.881 -5.992 1.00 0.00 H new ATOM 267 N PHE A 19 -1.849 -9.861 0.016 1.00 0.00 N ATOM 268 CA PHE A 19 -1.861 -10.758 1.211 1.00 0.00 C ATOM 269 C PHE A 19 -2.537 -9.943 2.321 1.00 0.00 C ATOM 270 O PHE A 19 -3.251 -10.500 3.130 1.00 0.00 O ATOM 271 CB PHE A 19 -0.404 -11.183 1.618 1.00 0.00 C ATOM 272 CG PHE A 19 0.514 -10.074 2.155 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.329 -9.522 3.407 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.557 -9.621 1.384 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.175 -8.537 3.871 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.400 -8.637 1.852 1.00 0.00 C ATOM 277 CZ PHE A 19 2.215 -8.094 3.091 1.00 0.00 C ATOM 0 H PHE A 19 -0.971 -9.397 -0.217 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.395 -11.688 1.014 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.476 -11.962 2.377 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.076 -11.630 0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.485 -9.865 4.028 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.718 -10.040 0.402 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.019 -8.112 4.852 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.215 -8.292 1.233 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.880 -7.324 3.454 1.00 0.00 H new ATOM 287 N VAL A 20 -2.284 -8.651 2.342 1.00 0.00 N ATOM 288 CA VAL A 20 -2.917 -7.806 3.388 1.00 0.00 C ATOM 289 C VAL A 20 -4.272 -7.189 2.945 1.00 0.00 C ATOM 290 O VAL A 20 -5.296 -7.521 3.506 1.00 0.00 O ATOM 291 CB VAL A 20 -1.789 -6.782 3.774 1.00 0.00 C ATOM 292 CG1 VAL A 20 -2.172 -5.311 3.652 1.00 0.00 C ATOM 293 CG2 VAL A 20 -1.447 -7.073 5.234 1.00 0.00 C ATOM 0 H VAL A 20 -1.675 -8.160 1.687 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.237 -8.371 4.263 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.963 -6.918 3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.325 -4.689 3.941 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.448 -5.091 2.621 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.017 -5.100 4.307 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.664 -6.392 5.567 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.335 -6.934 5.850 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.097 -8.101 5.328 1.00 0.00 H new ATOM 303 N CYS A 21 -4.283 -6.325 1.955 1.00 0.00 N ATOM 304 CA CYS A 21 -5.548 -5.688 1.481 1.00 0.00 C ATOM 305 C CYS A 21 -6.674 -6.650 1.102 1.00 0.00 C ATOM 306 O CYS A 21 -7.825 -6.258 0.966 1.00 0.00 O ATOM 307 CB CYS A 21 -5.185 -4.832 0.316 1.00 0.00 C ATOM 308 SG CYS A 21 -6.569 -3.966 -0.441 1.00 0.00 S ATOM 0 H CYS A 21 -3.448 -6.031 1.448 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.963 -5.123 2.316 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.447 -4.098 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.706 -5.455 -0.440 1.00 0.00 H new ATOM 313 N GLY A 22 -6.283 -7.881 0.939 1.00 0.00 N ATOM 314 CA GLY A 22 -7.230 -8.987 0.570 1.00 0.00 C ATOM 315 C GLY A 22 -8.163 -9.297 1.734 1.00 0.00 C ATOM 316 O GLY A 22 -8.076 -10.283 2.436 1.00 0.00 O ATOM 0 H GLY A 22 -5.315 -8.183 1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.813 -8.699 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.668 -9.880 0.298 1.00 0.00 H new ATOM 320 N ASP A 23 -9.040 -8.356 1.828 1.00 0.00 N ATOM 321 CA ASP A 23 -10.142 -8.272 2.850 1.00 0.00 C ATOM 322 C ASP A 23 -11.123 -7.112 2.541 1.00 0.00 C ATOM 323 O ASP A 23 -12.210 -7.022 3.079 1.00 0.00 O ATOM 324 CB ASP A 23 -9.488 -8.059 4.245 1.00 0.00 C ATOM 325 CG ASP A 23 -10.551 -7.899 5.335 1.00 0.00 C ATOM 326 OD1 ASP A 23 -11.276 -8.858 5.532 1.00 0.00 O ATOM 327 OD2 ASP A 23 -10.568 -6.820 5.909 1.00 0.00 O ATOM 0 H ASP A 23 -9.048 -7.565 1.184 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.721 -9.195 2.829 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.845 -8.907 4.482 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.852 -7.174 4.220 1.00 0.00 H new ATOM 332 N ARG A 24 -10.717 -6.240 1.658 1.00 0.00 N ATOM 333 CA ARG A 24 -11.562 -5.077 1.284 1.00 0.00 C ATOM 334 C ARG A 24 -11.235 -4.834 -0.178 1.00 0.00 C ATOM 335 O ARG A 24 -12.121 -4.698 -0.999 1.00 0.00 O ATOM 336 CB ARG A 24 -11.171 -3.856 2.197 1.00 0.00 C ATOM 337 CG ARG A 24 -9.886 -4.184 3.029 1.00 0.00 C ATOM 338 CD ARG A 24 -9.374 -2.967 3.793 1.00 0.00 C ATOM 339 NE ARG A 24 -10.362 -2.683 4.878 1.00 0.00 N ATOM 340 CZ ARG A 24 -10.098 -3.043 6.103 1.00 0.00 C ATOM 341 NH1 ARG A 24 -10.189 -4.305 6.393 1.00 0.00 N ATOM 342 NH2 ARG A 24 -9.757 -2.140 6.974 1.00 0.00 N ATOM 0 H ARG A 24 -9.820 -6.288 1.174 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.632 -5.235 1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.997 -2.974 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.996 -3.618 2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.105 -4.988 3.732 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.105 -4.548 2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.387 -3.162 4.212 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.274 -2.109 3.128 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.239 -2.210 4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.459 -4.975 5.673 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.990 -4.626 7.341 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.698 -1.160 6.696 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.548 -2.411 7.935 1.00 0.00 H new ATOM 356 N GLY A 25 -9.956 -4.793 -0.458 1.00 0.00 N ATOM 357 CA GLY A 25 -9.525 -4.566 -1.865 1.00 0.00 C ATOM 358 C GLY A 25 -8.805 -3.227 -1.925 1.00 0.00 C ATOM 359 O GLY A 25 -9.143 -2.317 -1.207 1.00 0.00 O ATOM 0 H GLY A 25 -9.202 -4.906 0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.866 -5.368 -2.196 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.387 -4.566 -2.532 1.00 0.00 H new ATOM 363 N PHE A 26 -7.833 -3.113 -2.776 1.00 0.00 N ATOM 364 CA PHE A 26 -7.038 -1.839 -2.911 1.00 0.00 C ATOM 365 C PHE A 26 -7.456 -0.913 -4.020 1.00 0.00 C ATOM 366 O PHE A 26 -8.246 -1.267 -4.875 1.00 0.00 O ATOM 367 CB PHE A 26 -5.545 -2.213 -3.103 1.00 0.00 C ATOM 368 CG PHE A 26 -5.554 -3.556 -3.836 1.00 0.00 C ATOM 369 CD1 PHE A 26 -6.121 -3.711 -5.083 1.00 0.00 C ATOM 370 CD2 PHE A 26 -5.028 -4.641 -3.201 1.00 0.00 C ATOM 371 CE1 PHE A 26 -6.157 -4.948 -5.674 1.00 0.00 C ATOM 372 CE2 PHE A 26 -5.055 -5.879 -3.777 1.00 0.00 C ATOM 373 CZ PHE A 26 -5.623 -6.042 -5.023 1.00 0.00 C ATOM 0 H PHE A 26 -7.539 -3.860 -3.405 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.225 -1.280 -1.994 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.021 -1.453 -3.682 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.033 -2.292 -2.144 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.538 -2.857 -5.596 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.582 -4.520 -2.225 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.604 -5.066 -6.650 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.633 -6.727 -3.259 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.650 -7.017 -5.486 1.00 0.00 H new ATOM 383 N TYR A 27 -6.879 0.262 -3.955 1.00 0.00 N ATOM 384 CA TYR A 27 -7.216 1.269 -5.009 1.00 0.00 C ATOM 385 C TYR A 27 -6.019 1.442 -5.949 1.00 0.00 C ATOM 386 O TYR A 27 -6.221 1.578 -7.140 1.00 0.00 O ATOM 387 CB TYR A 27 -7.587 2.632 -4.351 1.00 0.00 C ATOM 388 CG TYR A 27 -8.885 2.572 -3.490 1.00 0.00 C ATOM 389 CD1 TYR A 27 -10.038 1.919 -3.911 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.925 3.210 -2.260 1.00 0.00 C ATOM 391 CE1 TYR A 27 -11.179 1.916 -3.125 1.00 0.00 C ATOM 392 CE2 TYR A 27 -10.063 3.205 -1.486 1.00 0.00 C ATOM 393 CZ TYR A 27 -11.195 2.563 -1.910 1.00 0.00 C ATOM 394 OH TYR A 27 -12.322 2.581 -1.115 1.00 0.00 O ATOM 0 H TYR A 27 -6.212 0.561 -3.244 1.00 0.00 H new ATOM 0 HA TYR A 27 -8.074 0.918 -5.582 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.759 2.961 -3.723 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.713 3.382 -5.132 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.044 1.408 -4.862 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.044 3.722 -1.901 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.064 1.401 -3.469 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.063 3.713 -0.533 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.954 1.900 -1.427 1.00 0.00 H new ATOM 635 N ILE A 42 1.521 0.148 -5.795 1.00 0.00 N ATOM 636 CA ILE A 42 2.352 0.976 -4.854 1.00 0.00 C ATOM 637 C ILE A 42 3.550 1.466 -5.694 1.00 0.00 C ATOM 638 O ILE A 42 3.881 2.617 -5.886 1.00 0.00 O ATOM 639 CB ILE A 42 2.881 0.114 -3.700 1.00 0.00 C ATOM 640 CG1 ILE A 42 2.400 -1.356 -3.762 1.00 0.00 C ATOM 641 CG2 ILE A 42 2.404 0.760 -2.430 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.952 -1.424 -3.432 1.00 0.00 C ATOM 0 HA ILE A 42 1.769 1.791 -4.425 1.00 0.00 H new ATOM 0 HB ILE A 42 3.968 0.067 -3.759 1.00 0.00 H new ATOM 0 HG12 ILE A 42 2.576 -1.764 -4.757 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.971 -1.966 -3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.755 0.183 -1.574 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.796 1.775 -2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.314 0.791 -2.425 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.617 -2.460 -3.477 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.789 -1.033 -2.428 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.387 -0.829 -4.149 1.00 0.00 H new ATOM 654 N VAL A 43 4.153 0.409 -6.136 1.00 0.00 N ATOM 655 CA VAL A 43 5.375 0.397 -7.002 1.00 0.00 C ATOM 656 C VAL A 43 6.374 1.473 -6.591 1.00 0.00 C ATOM 657 O VAL A 43 7.214 1.135 -5.783 1.00 0.00 O ATOM 658 CB VAL A 43 4.977 0.567 -8.511 1.00 0.00 C ATOM 659 CG1 VAL A 43 4.481 -0.794 -9.035 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.868 1.593 -8.792 1.00 0.00 C ATOM 0 H VAL A 43 3.823 -0.530 -5.915 1.00 0.00 H new ATOM 0 HA VAL A 43 5.862 -0.569 -6.869 1.00 0.00 H new ATOM 0 HB VAL A 43 5.874 0.935 -9.009 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.199 -0.699 -10.083 1.00 0.00 H new ATOM 0 HG12 VAL A 43 5.277 -1.533 -8.939 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.616 -1.114 -8.454 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.671 1.632 -9.863 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.959 1.300 -8.266 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.186 2.576 -8.446 1.00 0.00 H new ATOM 670 N GLU A 44 6.344 2.693 -7.065 1.00 0.00 N ATOM 671 CA GLU A 44 7.380 3.658 -6.570 1.00 0.00 C ATOM 672 C GLU A 44 7.396 3.559 -5.048 1.00 0.00 C ATOM 673 O GLU A 44 8.412 3.701 -4.402 1.00 0.00 O ATOM 674 CB GLU A 44 7.024 5.076 -7.028 1.00 0.00 C ATOM 675 CG GLU A 44 7.679 5.227 -8.402 1.00 0.00 C ATOM 676 CD GLU A 44 7.148 6.456 -9.125 1.00 0.00 C ATOM 677 OE1 GLU A 44 7.655 7.535 -8.845 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.256 6.224 -9.920 1.00 0.00 O ATOM 0 H GLU A 44 5.677 3.056 -7.746 1.00 0.00 H new ATOM 0 HA GLU A 44 8.367 3.423 -6.969 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.944 5.211 -7.089 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.400 5.822 -6.328 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.760 5.307 -8.287 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.487 4.337 -9.001 1.00 0.00 H new ATOM 685 N GLU A 45 6.251 3.295 -4.502 1.00 0.00 N ATOM 686 CA GLU A 45 6.131 3.160 -3.036 1.00 0.00 C ATOM 687 C GLU A 45 6.762 1.876 -2.514 1.00 0.00 C ATOM 688 O GLU A 45 7.702 1.996 -1.759 1.00 0.00 O ATOM 689 CB GLU A 45 4.668 3.240 -2.752 1.00 0.00 C ATOM 690 CG GLU A 45 4.369 4.701 -2.919 1.00 0.00 C ATOM 691 CD GLU A 45 2.888 4.975 -2.938 1.00 0.00 C ATOM 692 OE1 GLU A 45 2.282 4.505 -3.873 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.402 5.645 -2.049 1.00 0.00 O ATOM 0 H GLU A 45 5.381 3.165 -5.018 1.00 0.00 H new ATOM 0 HA GLU A 45 6.678 3.948 -2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.089 2.628 -3.444 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.433 2.893 -1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.831 5.261 -2.106 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.816 5.059 -3.847 1.00 0.00 H new ATOM 700 N CYS A 46 6.301 0.705 -2.880 1.00 0.00 N ATOM 701 CA CYS A 46 6.913 -0.533 -2.370 1.00 0.00 C ATOM 702 C CYS A 46 8.049 -1.048 -3.254 1.00 0.00 C ATOM 703 O CYS A 46 9.023 -1.581 -2.765 1.00 0.00 O ATOM 704 CB CYS A 46 5.835 -1.548 -2.287 1.00 0.00 C ATOM 705 SG CYS A 46 5.037 -1.824 -0.699 1.00 0.00 S ATOM 0 H CYS A 46 5.517 0.566 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 46 7.361 -0.331 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.062 -1.269 -3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.249 -2.500 -2.620 1.00 0.00 H new ATOM 710 N CYS A 47 7.874 -0.882 -4.541 1.00 0.00 N ATOM 711 CA CYS A 47 8.925 -1.346 -5.494 1.00 0.00 C ATOM 712 C CYS A 47 10.140 -0.447 -5.195 1.00 0.00 C ATOM 713 O CYS A 47 11.237 -0.955 -5.055 1.00 0.00 O ATOM 714 CB CYS A 47 8.525 -1.159 -7.000 1.00 0.00 C ATOM 715 SG CYS A 47 9.699 -1.769 -8.242 1.00 0.00 S ATOM 0 H CYS A 47 7.056 -0.449 -4.969 1.00 0.00 H new ATOM 0 HA CYS A 47 9.104 -2.413 -5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.570 -1.658 -7.162 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.364 -0.096 -7.179 1.00 0.00 H new ATOM 720 N PHE A 48 9.952 0.860 -5.117 1.00 0.00 N ATOM 721 CA PHE A 48 11.072 1.756 -4.829 1.00 0.00 C ATOM 722 C PHE A 48 11.164 2.206 -3.348 1.00 0.00 C ATOM 723 O PHE A 48 12.254 2.111 -2.815 1.00 0.00 O ATOM 724 CB PHE A 48 10.871 2.892 -5.778 1.00 0.00 C ATOM 725 CG PHE A 48 11.262 2.619 -7.244 1.00 0.00 C ATOM 726 CD1 PHE A 48 11.651 1.368 -7.699 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.208 3.667 -8.147 1.00 0.00 C ATOM 728 CE1 PHE A 48 11.975 1.174 -9.023 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.532 3.471 -9.472 1.00 0.00 C ATOM 730 CZ PHE A 48 11.917 2.223 -9.911 1.00 0.00 C ATOM 0 H PHE A 48 9.053 1.323 -5.246 1.00 0.00 H new ATOM 0 HA PHE A 48 12.031 1.256 -4.969 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.821 3.183 -5.750 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.448 3.745 -5.421 1.00 0.00 H new ATOM 0 HD1 PHE A 48 11.700 0.539 -7.009 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.909 4.648 -7.810 1.00 0.00 H new ATOM 0 HE1 PHE A 48 12.276 0.195 -9.366 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.484 4.296 -10.167 1.00 0.00 H new ATOM 0 HZ PHE A 48 12.172 2.069 -10.949 1.00 0.00 H new ATOM 740 N ARG A 49 10.136 2.685 -2.676 1.00 0.00 N ATOM 741 CA ARG A 49 10.374 3.082 -1.245 1.00 0.00 C ATOM 742 C ARG A 49 10.117 1.929 -0.246 1.00 0.00 C ATOM 743 O ARG A 49 10.138 0.760 -0.573 1.00 0.00 O ATOM 744 CB ARG A 49 9.461 4.318 -0.937 1.00 0.00 C ATOM 745 CG ARG A 49 9.713 5.480 -1.951 1.00 0.00 C ATOM 746 CD ARG A 49 11.224 5.857 -1.986 1.00 0.00 C ATOM 747 NE ARG A 49 11.412 7.104 -2.802 1.00 0.00 N ATOM 748 CZ ARG A 49 12.605 7.474 -3.146 1.00 0.00 C ATOM 749 NH1 ARG A 49 13.277 8.148 -2.269 1.00 0.00 N ATOM 750 NH2 ARG A 49 13.047 7.149 -4.324 1.00 0.00 N ATOM 0 H ARG A 49 9.189 2.814 -3.033 1.00 0.00 H new ATOM 0 HA ARG A 49 11.426 3.338 -1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 49 8.414 4.018 -0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.652 4.670 0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.384 5.180 -2.946 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.121 6.351 -1.669 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.594 6.014 -0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.804 5.039 -2.414 1.00 0.00 H new ATOM 0 HE ARG A 49 10.603 7.658 -3.084 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.862 8.361 -1.362 1.00 0.00 H new ATOM 0 HH12 ARG A 49 14.222 8.466 -2.485 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.457 6.612 -4.960 1.00 0.00 H new ATOM 0 HH22 ARG A 49 13.984 7.431 -4.613 1.00 0.00 H new ATOM 764 N SER A 50 9.900 2.308 0.980 1.00 0.00 N ATOM 765 CA SER A 50 9.620 1.364 2.100 1.00 0.00 C ATOM 766 C SER A 50 8.395 0.503 1.708 1.00 0.00 C ATOM 767 O SER A 50 7.451 1.047 1.172 1.00 0.00 O ATOM 768 CB SER A 50 9.322 2.217 3.344 1.00 0.00 C ATOM 769 OG SER A 50 10.089 3.413 3.165 1.00 0.00 O ATOM 0 H SER A 50 9.906 3.287 1.266 1.00 0.00 H new ATOM 0 HA SER A 50 10.459 0.699 2.305 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.258 2.439 3.425 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.609 1.697 4.258 1.00 0.00 H new ATOM 0 HG SER A 50 9.945 4.011 3.928 1.00 0.00 H new ATOM 775 N CYS A 51 8.413 -0.779 1.974 1.00 0.00 N ATOM 776 CA CYS A 51 7.236 -1.651 1.609 1.00 0.00 C ATOM 777 C CYS A 51 6.859 -2.504 2.821 1.00 0.00 C ATOM 778 O CYS A 51 6.171 -3.507 2.763 1.00 0.00 O ATOM 779 CB CYS A 51 7.594 -2.583 0.472 1.00 0.00 C ATOM 780 SG CYS A 51 6.147 -3.428 -0.194 1.00 0.00 S ATOM 0 H CYS A 51 9.186 -1.266 2.427 1.00 0.00 H new ATOM 0 HA CYS A 51 6.408 -1.010 1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.079 -2.016 -0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.315 -3.321 0.823 1.00 0.00 H new ATOM 785 N ASP A 52 7.373 -2.019 3.909 1.00 0.00 N ATOM 786 CA ASP A 52 7.224 -2.585 5.276 1.00 0.00 C ATOM 787 C ASP A 52 5.765 -2.499 5.713 1.00 0.00 C ATOM 788 O ASP A 52 5.352 -1.705 6.541 1.00 0.00 O ATOM 789 CB ASP A 52 8.114 -1.779 6.167 1.00 0.00 C ATOM 790 CG ASP A 52 9.482 -1.556 5.498 1.00 0.00 C ATOM 791 OD1 ASP A 52 9.560 -0.623 4.701 1.00 0.00 O ATOM 792 OD2 ASP A 52 10.363 -2.332 5.812 1.00 0.00 O ATOM 0 H ASP A 52 7.943 -1.173 3.901 1.00 0.00 H new ATOM 0 HA ASP A 52 7.505 -3.637 5.316 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.648 -0.818 6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.247 -2.292 7.119 1.00 0.00 H new ATOM 797 N LEU A 53 5.042 -3.368 5.083 1.00 0.00 N ATOM 798 CA LEU A 53 3.566 -3.533 5.281 1.00 0.00 C ATOM 799 C LEU A 53 3.068 -2.078 5.132 1.00 0.00 C ATOM 800 O LEU A 53 3.182 -1.580 4.031 1.00 0.00 O ATOM 801 CB LEU A 53 3.316 -4.134 6.701 1.00 0.00 C ATOM 802 CG LEU A 53 1.941 -4.890 6.811 1.00 0.00 C ATOM 803 CD1 LEU A 53 0.851 -4.279 5.903 1.00 0.00 C ATOM 804 CD2 LEU A 53 2.107 -6.367 6.386 1.00 0.00 C ATOM 0 H LEU A 53 5.431 -4.013 4.395 1.00 0.00 H new ATOM 0 HA LEU A 53 3.057 -4.208 4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.124 -4.823 6.946 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.345 -3.333 7.440 1.00 0.00 H new ATOM 0 HG LEU A 53 1.633 -4.801 7.853 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.076 -4.840 6.019 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.684 -3.239 6.184 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.175 -4.326 4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.148 -6.879 6.467 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.456 -6.412 5.354 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.834 -6.853 7.037 1.00 0.00 H new ATOM 816 N ALA A 54 2.551 -1.443 6.161 1.00 0.00 N ATOM 817 CA ALA A 54 2.068 -0.027 6.079 1.00 0.00 C ATOM 818 C ALA A 54 1.552 0.380 4.697 1.00 0.00 C ATOM 819 O ALA A 54 0.375 0.246 4.442 1.00 0.00 O ATOM 820 CB ALA A 54 3.239 0.886 6.517 1.00 0.00 C ATOM 0 H ALA A 54 2.442 -1.864 7.083 1.00 0.00 H new ATOM 0 HA ALA A 54 1.205 0.077 6.737 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.925 1.929 6.470 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.530 0.640 7.538 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.088 0.733 5.851 1.00 0.00 H new ATOM 826 N LEU A 55 2.422 0.841 3.837 1.00 0.00 N ATOM 827 CA LEU A 55 2.054 1.270 2.473 1.00 0.00 C ATOM 828 C LEU A 55 1.025 0.318 1.845 1.00 0.00 C ATOM 829 O LEU A 55 0.135 0.743 1.130 1.00 0.00 O ATOM 830 CB LEU A 55 3.389 1.329 1.746 1.00 0.00 C ATOM 831 CG LEU A 55 3.710 2.774 1.342 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.157 2.840 0.814 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.716 3.305 0.290 1.00 0.00 C ATOM 0 H LEU A 55 3.416 0.938 4.044 1.00 0.00 H new ATOM 0 HA LEU A 55 1.548 2.235 2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.179 0.940 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.357 0.695 0.860 1.00 0.00 H new ATOM 0 HG LEU A 55 3.613 3.413 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.392 3.864 0.525 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.845 2.516 1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.258 2.186 -0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.976 4.331 0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.763 2.681 -0.602 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.706 3.279 0.698 1.00 0.00 H new ATOM 845 N LEU A 56 1.183 -0.944 2.137 1.00 0.00 N ATOM 846 CA LEU A 56 0.244 -1.945 1.594 1.00 0.00 C ATOM 847 C LEU A 56 -1.100 -2.007 2.324 1.00 0.00 C ATOM 848 O LEU A 56 -2.129 -1.947 1.675 1.00 0.00 O ATOM 849 CB LEU A 56 0.813 -3.377 1.655 1.00 0.00 C ATOM 850 CG LEU A 56 2.060 -3.623 0.777 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.117 -2.744 -0.492 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.335 -3.466 1.593 1.00 0.00 C ATOM 0 H LEU A 56 1.925 -1.318 2.729 1.00 0.00 H new ATOM 0 HA LEU A 56 0.097 -1.608 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.065 -3.608 2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.032 -4.075 1.354 1.00 0.00 H new ATOM 0 HG LEU A 56 1.977 -4.652 0.427 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.021 -2.976 -1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.243 -2.943 -1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.127 -1.692 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.200 -3.644 0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.385 -2.456 1.999 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.334 -4.186 2.411 1.00 0.00 H new ATOM 864 N GLU A 57 -1.071 -2.119 3.631 1.00 0.00 N ATOM 865 CA GLU A 57 -2.345 -2.200 4.395 1.00 0.00 C ATOM 866 C GLU A 57 -3.162 -0.956 4.138 1.00 0.00 C ATOM 867 O GLU A 57 -4.363 -1.006 3.948 1.00 0.00 O ATOM 868 CB GLU A 57 -2.038 -2.353 5.924 1.00 0.00 C ATOM 869 CG GLU A 57 -0.927 -1.387 6.398 1.00 0.00 C ATOM 870 CD GLU A 57 -0.558 -1.621 7.873 1.00 0.00 C ATOM 871 OE1 GLU A 57 -1.463 -1.439 8.666 1.00 0.00 O ATOM 872 OE2 GLU A 57 0.594 -1.956 8.114 1.00 0.00 O ATOM 0 H GLU A 57 -0.222 -2.157 4.195 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.915 -3.070 4.069 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.947 -2.166 6.496 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.737 -3.380 6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.041 -1.519 5.776 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.259 -0.357 6.265 1.00 0.00 H new ATOM 879 N THR A 58 -2.443 0.135 4.126 1.00 0.00 N ATOM 880 CA THR A 58 -3.081 1.453 3.888 1.00 0.00 C ATOM 881 C THR A 58 -3.427 1.620 2.407 1.00 0.00 C ATOM 882 O THR A 58 -4.188 2.515 2.101 1.00 0.00 O ATOM 883 CB THR A 58 -2.090 2.553 4.386 1.00 0.00 C ATOM 884 OG1 THR A 58 -2.759 3.801 4.254 1.00 0.00 O ATOM 885 CG2 THR A 58 -0.918 2.746 3.427 1.00 0.00 C ATOM 0 H THR A 58 -1.434 0.165 4.272 1.00 0.00 H new ATOM 0 HA THR A 58 -4.020 1.537 4.435 1.00 0.00 H new ATOM 0 HB THR A 58 -1.766 2.265 5.386 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.485 3.716 3.601 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.255 3.520 3.814 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.367 1.810 3.333 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.294 3.046 2.449 1.00 0.00 H new ATOM 893 N TYR A 59 -2.878 0.803 1.540 1.00 0.00 N ATOM 894 CA TYR A 59 -3.211 0.952 0.081 1.00 0.00 C ATOM 895 C TYR A 59 -4.609 0.397 -0.164 1.00 0.00 C ATOM 896 O TYR A 59 -5.247 0.708 -1.160 1.00 0.00 O ATOM 897 CB TYR A 59 -2.210 0.182 -0.747 1.00 0.00 C ATOM 898 CG TYR A 59 -1.535 1.063 -1.784 1.00 0.00 C ATOM 899 CD1 TYR A 59 -0.879 2.237 -1.452 1.00 0.00 C ATOM 900 CD2 TYR A 59 -1.590 0.665 -3.093 1.00 0.00 C ATOM 901 CE1 TYR A 59 -0.283 3.003 -2.439 1.00 0.00 C ATOM 902 CE2 TYR A 59 -1.002 1.421 -4.059 1.00 0.00 C ATOM 903 CZ TYR A 59 -0.355 2.576 -3.752 1.00 0.00 C ATOM 904 OH TYR A 59 0.172 3.247 -4.825 1.00 0.00 O ATOM 0 H TYR A 59 -2.226 0.053 1.769 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.175 2.004 -0.201 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.454 -0.252 -0.092 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.713 -0.646 -1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.832 2.555 -0.421 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.100 -0.249 -3.359 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.230 3.919 -2.187 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -1.050 1.098 -5.088 1.00 0.00 H new ATOM 0 HH TYR A 59 0.877 3.854 -4.517 1.00 0.00 H new ATOM 914 N CYS A 60 -5.006 -0.438 0.757 1.00 0.00 N ATOM 915 CA CYS A 60 -6.340 -1.040 0.655 1.00 0.00 C ATOM 916 C CYS A 60 -7.457 0.008 0.777 1.00 0.00 C ATOM 917 O CYS A 60 -7.248 1.148 1.151 1.00 0.00 O ATOM 918 CB CYS A 60 -6.482 -2.077 1.740 1.00 0.00 C ATOM 919 SG CYS A 60 -7.595 -3.381 1.196 1.00 0.00 S ATOM 0 H CYS A 60 -4.457 -0.721 1.569 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.440 -1.498 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.506 -2.497 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -6.866 -1.615 2.649 1.00 0.00 H new ATOM 924 N ALA A 61 -8.633 -0.446 0.465 1.00 0.00 N ATOM 925 CA ALA A 61 -9.869 0.396 0.504 1.00 0.00 C ATOM 926 C ALA A 61 -10.416 0.353 1.927 1.00 0.00 C ATOM 927 O ALA A 61 -11.599 0.226 2.169 1.00 0.00 O ATOM 928 CB ALA A 61 -10.882 -0.189 -0.496 1.00 0.00 C ATOM 0 H ALA A 61 -8.801 -1.408 0.171 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.666 1.431 0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.792 0.410 -0.484 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.453 -0.177 -1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.119 -1.215 -0.215 1.00 0.00 H new