USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 330 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 -23:sc= 0.18 USER MOD Single : A 16 THR OG1 : rot 75:sc= 0.293 USER MOD Single : A 18 GLN : amide:sc= 0.368 K(o=0.37,f=-4.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.247 K(o=-0.25,f=-4.5!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -75:sc= 1.25 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.739 5.604 4.936 1.00 25.00 N ATOM 99 CA THR A 7 11.762 5.847 5.945 1.00 25.00 C ATOM 100 C THR A 7 11.609 7.231 6.547 1.00 25.00 C ATOM 101 O THR A 7 11.252 8.191 5.856 1.00 25.00 O ATOM 102 CB THR A 7 13.188 5.736 5.353 1.00 25.00 C ATOM 103 OG1 THR A 7 13.278 6.515 4.155 1.00 25.00 O ATOM 104 CG2 THR A 7 13.522 4.306 5.002 1.00 25.00 C ATOM 0 HA THR A 7 11.628 5.084 6.712 1.00 25.00 H new ATOM 0 HB THR A 7 13.887 6.099 6.106 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.383 6.631 3.773 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.529 4.259 4.588 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.469 3.689 5.899 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.809 3.936 4.265 1.00 25.00 H new ATOM 112 N LEU A 8 11.899 7.323 7.835 1.00 25.00 N ATOM 113 CA LEU A 8 11.852 8.576 8.580 1.00 25.00 C ATOM 114 C LEU A 8 13.079 8.663 9.419 1.00 25.00 C ATOM 115 O LEU A 8 13.585 7.658 9.891 1.00 25.00 O ATOM 116 CB LEU A 8 10.694 8.611 9.559 1.00 25.00 C ATOM 117 CG LEU A 8 9.306 8.461 8.991 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.309 8.281 10.067 1.00 25.00 C ATOM 119 CD2 LEU A 8 8.941 9.676 8.134 1.00 25.00 C ATOM 0 H LEU A 8 12.177 6.522 8.401 1.00 25.00 H new ATOM 0 HA LEU A 8 11.756 9.384 7.855 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.847 7.818 10.291 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.737 9.557 10.100 1.00 25.00 H new ATOM 0 HG LEU A 8 9.297 7.571 8.362 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.316 8.175 9.629 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.550 7.386 10.640 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.324 9.149 10.726 1.00 25.00 H new ATOM 0 HD21 LEU A 8 7.936 9.549 7.733 1.00 25.00 H new ATOM 0 HD22 LEU A 8 8.976 10.577 8.746 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.651 9.768 7.312 1.00 25.00 H new ATOM 131 N CYS A 9 13.497 9.874 9.702 1.00 25.00 N ATOM 132 CA CYS A 9 14.627 10.074 10.596 1.00 25.00 C ATOM 133 C CYS A 9 14.573 11.446 11.243 1.00 25.00 C ATOM 134 O CYS A 9 13.912 12.356 10.740 1.00 25.00 O ATOM 135 CB CYS A 9 15.939 9.891 9.831 1.00 25.00 C ATOM 136 SG CYS A 9 17.185 8.938 10.767 1.00 25.00 S ATOM 0 H CYS A 9 13.082 10.730 9.334 1.00 25.00 H new ATOM 0 HA CYS A 9 14.575 9.328 11.389 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.735 9.384 8.888 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.349 10.870 9.584 1.00 25.00 H new ATOM 141 N GLY A 10 15.254 11.590 12.371 1.00 25.00 N ATOM 142 CA GLY A 10 15.259 12.859 13.077 1.00 25.00 C ATOM 143 C GLY A 10 13.857 13.298 13.456 1.00 25.00 C ATOM 144 O GLY A 10 13.035 12.495 13.905 1.00 25.00 O ATOM 0 H GLY A 10 15.804 10.852 12.811 1.00 25.00 H new ATOM 0 HA2 GLY A 10 15.868 12.772 13.977 1.00 25.00 H new ATOM 0 HA3 GLY A 10 15.722 13.622 12.451 1.00 25.00 H new ATOM 148 N GLY A 11 13.570 14.571 13.229 1.00 25.00 N ATOM 149 CA GLY A 11 12.261 15.121 13.545 1.00 25.00 C ATOM 150 C GLY A 11 11.115 14.536 12.741 1.00 25.00 C ATOM 151 O GLY A 11 9.982 14.591 13.182 1.00 25.00 O ATOM 0 H GLY A 11 14.225 15.242 12.828 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.062 14.962 14.605 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.287 16.199 13.384 1.00 25.00 H new ATOM 155 N GLU A 12 11.388 13.942 11.586 1.00 25.00 N ATOM 156 CA GLU A 12 10.322 13.339 10.775 1.00 25.00 C ATOM 157 C GLU A 12 9.740 12.140 11.508 1.00 25.00 C ATOM 158 O GLU A 12 8.537 11.880 11.474 1.00 25.00 O ATOM 159 CB GLU A 12 10.873 12.840 9.440 1.00 25.00 C ATOM 160 CG GLU A 12 11.532 13.896 8.581 1.00 25.00 C ATOM 161 CD GLU A 12 12.156 13.312 7.349 1.00 25.00 C ATOM 162 OE1 GLU A 12 12.761 12.271 7.335 1.00 25.00 O ATOM 163 OE2 GLU A 12 11.978 14.021 6.294 1.00 25.00 O ATOM 0 H GLU A 12 12.324 13.862 11.188 1.00 25.00 H new ATOM 0 HA GLU A 12 9.561 14.100 10.602 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.598 12.050 9.637 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.057 12.391 8.874 1.00 25.00 H new ATOM 0 HG2 GLU A 12 10.792 14.642 8.293 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.295 14.412 9.163 1.00 25.00 H new ATOM 170 N LEU A 13 10.618 11.396 12.162 1.00 25.00 N ATOM 171 CA LEU A 13 10.211 10.192 12.864 1.00 25.00 C ATOM 172 C LEU A 13 9.416 10.594 14.094 1.00 25.00 C ATOM 173 O LEU A 13 8.370 10.025 14.381 1.00 25.00 O ATOM 174 CB LEU A 13 11.450 9.363 13.228 1.00 25.00 C ATOM 175 CG LEU A 13 11.227 7.950 13.796 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.152 7.161 13.044 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.561 7.204 13.733 1.00 25.00 C ATOM 0 H LEU A 13 11.615 11.605 12.221 1.00 25.00 H new ATOM 0 HA LEU A 13 9.578 9.570 12.231 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.066 9.271 12.333 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.029 9.929 13.957 1.00 25.00 H new ATOM 0 HG LEU A 13 10.869 8.047 14.821 1.00 25.00 H new ATOM 0 HD11 LEU A 13 10.044 6.174 13.494 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.202 7.693 13.103 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.444 7.053 11.999 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.434 6.197 14.130 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.897 7.146 12.698 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.304 7.737 14.326 1.00 25.00 H new ATOM 189 N VAL A 14 9.886 11.632 14.769 1.00 25.00 N ATOM 190 CA VAL A 14 9.196 12.176 15.939 1.00 25.00 C ATOM 191 C VAL A 14 7.812 12.681 15.541 1.00 25.00 C ATOM 192 O VAL A 14 6.838 12.369 16.198 1.00 25.00 O ATOM 193 CB VAL A 14 10.025 13.332 16.579 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.239 14.038 17.695 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.344 12.776 17.137 1.00 25.00 C ATOM 0 H VAL A 14 10.748 12.121 14.528 1.00 25.00 H new ATOM 0 HA VAL A 14 9.087 11.381 16.677 1.00 25.00 H new ATOM 0 HB VAL A 14 10.236 14.068 15.803 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.847 14.838 18.118 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.321 14.459 17.284 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.990 13.319 18.476 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.921 13.586 17.583 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.130 12.023 17.895 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.919 12.324 16.329 1.00 25.00 H new ATOM 205 N ASP A 15 7.728 13.406 14.436 1.00 25.00 N ATOM 206 CA ASP A 15 6.450 13.932 13.950 1.00 25.00 C ATOM 207 C ASP A 15 5.434 12.825 13.716 1.00 25.00 C ATOM 208 O ASP A 15 4.285 12.940 14.113 1.00 25.00 O ATOM 209 CB ASP A 15 6.669 14.708 12.652 1.00 25.00 C ATOM 210 CG ASP A 15 5.393 14.943 11.894 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.231 14.581 10.765 1.00 25.00 O ATOM 212 OD2 ASP A 15 4.493 15.592 12.565 1.00 25.00 O ATOM 0 H ASP A 15 8.530 13.647 13.853 1.00 25.00 H new ATOM 0 HA ASP A 15 6.052 14.595 14.719 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.133 15.668 12.881 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.367 14.160 12.019 1.00 25.00 H new ATOM 217 N THR A 16 5.864 11.733 13.109 1.00 25.00 N ATOM 218 CA THR A 16 4.953 10.624 12.859 1.00 25.00 C ATOM 219 C THR A 16 4.552 9.927 14.163 1.00 25.00 C ATOM 220 O THR A 16 3.400 9.551 14.341 1.00 25.00 O ATOM 221 CB THR A 16 5.587 9.630 11.893 1.00 25.00 C ATOM 222 OG1 THR A 16 5.984 10.330 10.711 1.00 25.00 O ATOM 223 CG2 THR A 16 4.611 8.552 11.491 1.00 25.00 C ATOM 0 H THR A 16 6.820 11.588 12.784 1.00 25.00 H new ATOM 0 HA THR A 16 4.047 11.026 12.407 1.00 25.00 H new ATOM 0 HB THR A 16 6.439 9.167 12.391 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.787 10.859 10.898 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.096 7.861 10.802 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.282 8.010 12.378 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.749 9.006 11.003 1.00 25.00 H new ATOM 231 N LEU A 17 5.475 9.796 15.104 1.00 25.00 N ATOM 232 CA LEU A 17 5.148 9.204 16.406 1.00 25.00 C ATOM 233 C LEU A 17 4.157 10.083 17.172 1.00 25.00 C ATOM 234 O LEU A 17 3.224 9.578 17.789 1.00 25.00 O ATOM 235 CB LEU A 17 6.425 8.993 17.224 1.00 25.00 C ATOM 236 CG LEU A 17 7.235 7.765 16.776 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.706 7.964 17.030 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.758 6.497 17.491 1.00 25.00 C ATOM 0 H LEU A 17 6.447 10.086 14.999 1.00 25.00 H new ATOM 0 HA LEU A 17 4.676 8.236 16.236 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.051 9.882 17.144 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.161 8.882 18.276 1.00 25.00 H new ATOM 0 HG LEU A 17 7.075 7.646 15.704 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.254 7.080 16.704 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.057 8.834 16.475 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.873 8.122 18.095 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.349 5.645 17.154 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.878 6.619 18.567 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.707 6.323 17.261 1.00 25.00 H new ATOM 250 N GLN A 18 4.313 11.395 17.065 1.00 25.00 N ATOM 251 CA GLN A 18 3.373 12.342 17.673 1.00 25.00 C ATOM 252 C GLN A 18 2.004 12.232 17.006 1.00 25.00 C ATOM 253 O GLN A 18 0.992 12.526 17.621 1.00 25.00 O ATOM 254 CB GLN A 18 3.883 13.781 17.519 1.00 25.00 C ATOM 255 CG GLN A 18 5.108 14.108 18.363 1.00 25.00 C ATOM 256 CD GLN A 18 5.760 15.417 17.956 1.00 25.00 C ATOM 257 OE1 GLN A 18 6.158 15.598 16.813 1.00 25.00 O ATOM 258 NE2 GLN A 18 5.888 16.320 18.880 1.00 25.00 N ATOM 0 H GLN A 18 5.083 11.835 16.562 1.00 25.00 H new ATOM 0 HA GLN A 18 3.288 12.097 18.732 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.121 13.959 16.470 1.00 25.00 H new ATOM 0 HB3 GLN A 18 3.080 14.469 17.784 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.819 14.160 19.413 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.834 13.300 18.272 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.545 16.137 19.823 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.331 17.213 18.663 1.00 25.00 H new ATOM 267 N PHE A 19 1.962 11.800 15.756 1.00 25.00 N ATOM 268 CA PHE A 19 0.690 11.603 15.071 1.00 25.00 C ATOM 269 C PHE A 19 0.000 10.291 15.471 1.00 25.00 C ATOM 270 O PHE A 19 -1.169 10.303 15.841 1.00 25.00 O ATOM 271 CB PHE A 19 0.886 11.651 13.553 1.00 25.00 C ATOM 272 CG PHE A 19 -0.403 11.585 12.783 1.00 25.00 C ATOM 273 CD1 PHE A 19 -1.196 12.736 12.621 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.839 10.370 12.222 1.00 25.00 C ATOM 275 CE1 PHE A 19 -2.420 12.680 11.908 1.00 25.00 C ATOM 276 CE2 PHE A 19 -2.060 10.298 11.505 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.852 11.457 11.350 1.00 25.00 C ATOM 0 H PHE A 19 2.786 11.580 15.197 1.00 25.00 H new ATOM 0 HA PHE A 19 0.037 12.419 15.380 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.411 12.570 13.291 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.525 10.821 13.250 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.868 13.674 13.045 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.236 9.482 12.339 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -3.020 13.570 11.792 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.383 9.360 11.079 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.784 11.408 10.807 1.00 25.00 H new ATOM 287 N VAL A 20 0.694 9.158 15.380 1.00 25.00 N ATOM 288 CA VAL A 20 0.044 7.860 15.631 1.00 25.00 C ATOM 289 C VAL A 20 -0.260 7.631 17.127 1.00 25.00 C ATOM 290 O VAL A 20 -1.186 6.899 17.466 1.00 25.00 O ATOM 291 CB VAL A 20 0.861 6.636 15.078 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.316 6.869 13.636 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.041 6.324 15.931 1.00 25.00 C ATOM 0 H VAL A 20 1.684 9.104 15.140 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.896 7.916 15.081 1.00 25.00 H new ATOM 0 HB VAL A 20 0.185 5.781 15.099 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.878 6.002 13.287 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.444 7.017 12.999 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.951 7.754 13.593 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.577 5.472 15.513 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.704 7.189 15.965 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.707 6.083 16.940 1.00 25.00 H new ATOM 303 N CYS A 21 0.535 8.232 18.011 1.00 25.00 N ATOM 304 CA CYS A 21 0.389 8.026 19.465 1.00 25.00 C ATOM 305 C CYS A 21 -0.128 9.251 20.204 1.00 25.00 C ATOM 306 O CYS A 21 -0.444 9.189 21.395 1.00 25.00 O ATOM 307 CB CYS A 21 1.750 7.694 20.088 1.00 25.00 C ATOM 308 SG CYS A 21 2.625 6.297 19.326 1.00 25.00 S ATOM 0 H CYS A 21 1.290 8.868 17.753 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.331 7.215 19.569 1.00 25.00 H new ATOM 0 HB2 CYS A 21 2.385 8.578 20.027 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.605 7.478 21.146 1.00 25.00 H new ATOM 313 N GLY A 22 -0.115 10.387 19.528 1.00 25.00 N ATOM 314 CA GLY A 22 -0.362 11.650 20.194 1.00 25.00 C ATOM 315 C GLY A 22 0.948 12.164 20.771 1.00 25.00 C ATOM 316 O GLY A 22 1.870 11.400 21.053 1.00 25.00 O ATOM 0 H GLY A 22 0.063 10.459 18.526 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -0.774 12.373 19.490 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.099 11.521 20.987 1.00 25.00 H new ATOM 320 N ASP A 23 1.030 13.470 20.974 1.00 25.00 N ATOM 321 CA ASP A 23 2.239 14.110 21.520 1.00 25.00 C ATOM 322 C ASP A 23 2.476 13.730 22.988 1.00 25.00 C ATOM 323 O ASP A 23 3.506 14.028 23.576 1.00 25.00 O ATOM 324 CB ASP A 23 2.077 15.628 21.419 1.00 25.00 C ATOM 325 CG ASP A 23 3.337 16.378 21.812 1.00 25.00 C ATOM 326 OD1 ASP A 23 3.231 17.329 22.615 1.00 25.00 O ATOM 327 OD2 ASP A 23 4.422 16.047 21.285 1.00 25.00 O ATOM 0 H ASP A 23 0.272 14.121 20.770 1.00 25.00 H new ATOM 0 HA ASP A 23 3.097 13.766 20.943 1.00 25.00 H new ATOM 0 HB2 ASP A 23 1.805 15.893 20.397 1.00 25.00 H new ATOM 0 HB3 ASP A 23 1.255 15.945 22.061 1.00 25.00 H new ATOM 332 N ARG A 24 1.491 13.075 23.584 1.00 25.00 N ATOM 333 CA ARG A 24 1.522 12.746 25.010 1.00 25.00 C ATOM 334 C ARG A 24 2.638 11.780 25.401 1.00 25.00 C ATOM 335 O ARG A 24 3.018 11.726 26.570 1.00 25.00 O ATOM 336 CB ARG A 24 0.167 12.179 25.438 1.00 25.00 C ATOM 337 CG ARG A 24 -1.020 12.956 24.856 1.00 25.00 C ATOM 338 CD ARG A 24 -2.181 13.031 25.827 1.00 25.00 C ATOM 339 NE ARG A 24 -1.971 14.121 26.794 1.00 25.00 N ATOM 340 CZ ARG A 24 -2.845 14.511 27.716 1.00 25.00 C ATOM 341 NH1 ARG A 24 -4.012 13.933 27.862 1.00 25.00 N ATOM 342 NH2 ARG A 24 -2.540 15.509 28.498 1.00 25.00 N ATOM 0 H ARG A 24 0.651 12.756 23.101 1.00 25.00 H new ATOM 0 HA ARG A 24 1.733 13.678 25.535 1.00 25.00 H new ATOM 0 HB2 ARG A 24 0.100 11.137 25.125 1.00 25.00 H new ATOM 0 HB3 ARG A 24 0.102 12.190 26.526 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -0.700 13.965 24.595 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -1.349 12.477 23.934 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -3.110 13.195 25.281 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -2.284 12.083 26.355 1.00 25.00 H new ATOM 0 HE ARG A 24 -1.081 14.618 26.753 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -4.276 13.156 27.256 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -4.657 14.260 28.581 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -1.641 15.979 28.397 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -3.201 15.819 29.210 1.00 25.00 H new ATOM 356 N GLY A 25 3.181 11.046 24.438 1.00 25.00 N ATOM 357 CA GLY A 25 4.323 10.190 24.715 1.00 25.00 C ATOM 358 C GLY A 25 4.416 8.936 23.873 1.00 25.00 C ATOM 359 O GLY A 25 3.416 8.323 23.501 1.00 25.00 O ATOM 0 H GLY A 25 2.854 11.027 23.472 1.00 25.00 H new ATOM 0 HA2 GLY A 25 5.234 10.771 24.572 1.00 25.00 H new ATOM 0 HA3 GLY A 25 4.292 9.900 25.765 1.00 25.00 H new ATOM 363 N PHE A 26 5.649 8.536 23.597 1.00 25.00 N ATOM 364 CA PHE A 26 5.939 7.347 22.805 1.00 25.00 C ATOM 365 C PHE A 26 7.339 6.866 23.172 1.00 25.00 C ATOM 366 O PHE A 26 8.110 7.582 23.816 1.00 25.00 O ATOM 367 CB PHE A 26 5.863 7.678 21.311 1.00 25.00 C ATOM 368 CG PHE A 26 6.609 8.927 20.936 1.00 25.00 C ATOM 369 CD1 PHE A 26 5.929 10.156 20.834 1.00 25.00 C ATOM 370 CD2 PHE A 26 7.996 8.890 20.697 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.625 11.341 20.508 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.703 10.071 20.369 1.00 25.00 C ATOM 373 CZ PHE A 26 8.016 11.296 20.281 1.00 25.00 C ATOM 0 H PHE A 26 6.482 9.030 23.918 1.00 25.00 H new ATOM 0 HA PHE A 26 5.209 6.565 23.014 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.263 6.840 20.740 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.817 7.789 21.024 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.864 10.193 21.007 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.525 7.951 20.765 1.00 25.00 H new ATOM 0 HE1 PHE A 26 6.094 12.278 20.433 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.767 10.032 20.187 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.554 12.201 20.040 1.00 25.00 H new ATOM 383 N TYR A 27 7.657 5.651 22.770 1.00 25.00 N ATOM 384 CA TYR A 27 8.960 5.053 22.999 1.00 25.00 C ATOM 385 C TYR A 27 9.817 5.403 21.786 1.00 25.00 C ATOM 386 O TYR A 27 9.320 5.480 20.675 1.00 25.00 O ATOM 387 CB TYR A 27 8.840 3.521 23.075 1.00 25.00 C ATOM 388 CG TYR A 27 8.262 2.930 24.361 1.00 25.00 C ATOM 389 CD1 TYR A 27 8.723 1.683 24.813 1.00 25.00 C ATOM 390 CD2 TYR A 27 7.249 3.577 25.117 1.00 25.00 C ATOM 391 CE1 TYR A 27 8.213 1.088 25.997 1.00 25.00 C ATOM 392 CE2 TYR A 27 6.734 2.976 26.306 1.00 25.00 C ATOM 393 CZ TYR A 27 7.224 1.742 26.728 1.00 25.00 C ATOM 394 OH TYR A 27 6.723 1.159 27.864 1.00 25.00 O ATOM 0 H TYR A 27 7.010 5.043 22.268 1.00 25.00 H new ATOM 0 HA TYR A 27 9.388 5.419 23.932 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.221 3.189 22.242 1.00 25.00 H new ATOM 0 HB3 TYR A 27 9.832 3.096 22.924 1.00 25.00 H new ATOM 0 HD1 TYR A 27 9.483 1.165 24.247 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.865 4.532 24.790 1.00 25.00 H new ATOM 0 HE1 TYR A 27 8.590 0.132 26.329 1.00 25.00 H new ATOM 0 HE2 TYR A 27 5.966 3.477 26.877 1.00 25.00 H new ATOM 0 HH TYR A 27 6.042 1.743 28.258 1.00 25.00 H new ATOM 404 N PHE A 28 11.119 5.547 21.986 1.00 25.00 N ATOM 405 CA PHE A 28 12.033 5.793 20.868 1.00 25.00 C ATOM 406 C PHE A 28 13.128 4.737 20.870 1.00 25.00 C ATOM 407 O PHE A 28 13.677 4.374 19.841 1.00 25.00 O ATOM 408 CB PHE A 28 12.650 7.189 20.997 1.00 25.00 C ATOM 409 CG PHE A 28 12.904 7.869 19.674 1.00 25.00 C ATOM 410 CD1 PHE A 28 11.836 8.408 18.934 1.00 25.00 C ATOM 411 CD2 PHE A 28 14.211 7.986 19.164 1.00 25.00 C ATOM 412 CE1 PHE A 28 12.066 9.063 17.694 1.00 25.00 C ATOM 413 CE2 PHE A 28 14.451 8.648 17.931 1.00 25.00 C ATOM 414 CZ PHE A 28 13.374 9.183 17.196 1.00 25.00 C ATOM 0 H PHE A 28 11.568 5.499 22.901 1.00 25.00 H new ATOM 0 HA PHE A 28 11.482 5.738 19.929 1.00 25.00 H new ATOM 0 HB2 PHE A 28 11.987 7.815 21.595 1.00 25.00 H new ATOM 0 HB3 PHE A 28 13.591 7.111 21.541 1.00 25.00 H new ATOM 0 HD1 PHE A 28 10.828 8.323 19.313 1.00 25.00 H new ATOM 0 HD2 PHE A 28 15.040 7.568 19.716 1.00 25.00 H new ATOM 0 HE1 PHE A 28 11.236 9.468 17.135 1.00 25.00 H new ATOM 0 HE2 PHE A 28 15.460 8.742 17.556 1.00 25.00 H new ATOM 0 HZ PHE A 28 13.553 9.682 16.255 1.00 25.00 H new ATOM 424 N ASN A 29 13.439 4.250 22.059 1.00 25.00 N ATOM 425 CA ASN A 29 14.539 3.312 22.259 1.00 25.00 C ATOM 426 C ASN A 29 14.184 2.282 23.303 1.00 25.00 C ATOM 427 O ASN A 29 15.051 1.685 23.923 1.00 25.00 O ATOM 428 CB ASN A 29 15.805 4.074 22.654 1.00 25.00 C ATOM 429 CG ASN A 29 15.606 4.989 23.848 1.00 25.00 C ATOM 430 OD1 ASN A 29 14.583 4.973 24.525 1.00 25.00 O ATOM 431 ND2 ASN A 29 16.569 5.830 24.080 1.00 25.00 N ATOM 0 H ASN A 29 12.939 4.491 22.915 1.00 25.00 H new ATOM 0 HA ASN A 29 14.725 2.785 21.323 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.596 3.359 22.881 1.00 25.00 H new ATOM 0 HB3 ASN A 29 16.145 4.666 21.804 1.00 25.00 H new ATOM 0 HD21 ASN A 29 16.487 6.502 24.843 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.407 5.818 23.499 1.00 25.00 H new ATOM 438 N ARG A 30 12.881 2.067 23.450 1.00 25.00 N ATOM 439 CA ARG A 30 12.337 1.019 24.324 1.00 25.00 C ATOM 440 C ARG A 30 12.902 1.055 25.731 1.00 25.00 C ATOM 441 O ARG A 30 13.519 0.101 26.187 1.00 25.00 O ATOM 442 CB ARG A 30 12.604 -0.327 23.678 1.00 25.00 C ATOM 443 CG ARG A 30 12.199 -0.315 22.237 1.00 25.00 C ATOM 444 CD ARG A 30 12.181 -1.698 21.653 1.00 25.00 C ATOM 445 NE ARG A 30 13.548 -2.219 21.507 1.00 25.00 N ATOM 446 CZ ARG A 30 13.874 -3.495 21.358 1.00 25.00 C ATOM 447 NH1 ARG A 30 12.980 -4.452 21.322 1.00 25.00 N ATOM 448 NH2 ARG A 30 15.132 -3.806 21.250 1.00 25.00 N ATOM 0 H ARG A 30 12.166 2.612 22.968 1.00 25.00 H new ATOM 0 HA ARG A 30 11.267 1.194 24.433 1.00 25.00 H new ATOM 0 HB2 ARG A 30 13.663 -0.571 23.761 1.00 25.00 H new ATOM 0 HB3 ARG A 30 12.055 -1.105 24.208 1.00 25.00 H new ATOM 0 HG2 ARG A 30 11.210 0.133 22.141 1.00 25.00 H new ATOM 0 HG3 ARG A 30 12.889 0.310 21.670 1.00 25.00 H new ATOM 0 HD2 ARG A 30 11.600 -2.361 22.294 1.00 25.00 H new ATOM 0 HD3 ARG A 30 11.687 -1.681 20.681 1.00 25.00 H new ATOM 0 HE ARG A 30 14.310 -1.541 21.522 1.00 25.00 H new ATOM 0 HH11 ARG A 30 11.989 -4.228 21.410 1.00 25.00 H new ATOM 0 HH12 ARG A 30 13.275 -5.421 21.206 1.00 25.00 H new ATOM 0 HH21 ARG A 30 15.843 -3.075 21.281 1.00 25.00 H new ATOM 0 HH22 ARG A 30 15.408 -4.781 21.135 1.00 25.00 H new ATOM 462 N PRO A 31 12.749 2.197 26.413 1.00 25.00 N ATOM 463 CA PRO A 31 13.542 2.292 27.635 1.00 25.00 C ATOM 464 C PRO A 31 12.998 1.514 28.825 1.00 25.00 C ATOM 465 O PRO A 31 13.754 0.955 29.610 1.00 25.00 O ATOM 466 CB PRO A 31 13.527 3.791 27.926 1.00 25.00 C ATOM 467 CG PRO A 31 12.226 4.282 27.353 1.00 25.00 C ATOM 468 CD PRO A 31 12.029 3.451 26.110 1.00 25.00 C ATOM 0 HA PRO A 31 14.529 1.853 27.488 1.00 25.00 H new ATOM 0 HB2 PRO A 31 13.586 3.986 28.997 1.00 25.00 H new ATOM 0 HB3 PRO A 31 14.377 4.292 27.463 1.00 25.00 H new ATOM 0 HG2 PRO A 31 11.405 4.146 28.057 1.00 25.00 H new ATOM 0 HG3 PRO A 31 12.271 5.345 27.118 1.00 25.00 H new ATOM 0 HD2 PRO A 31 10.973 3.269 25.913 1.00 25.00 H new ATOM 0 HD3 PRO A 31 12.438 3.945 25.228 1.00 25.00 H new ATOM 662 N GLY A 43 16.040 0.533 18.638 1.00 25.00 N ATOM 663 CA GLY A 43 14.866 1.368 18.856 1.00 25.00 C ATOM 664 C GLY A 43 14.125 1.631 17.561 1.00 25.00 C ATOM 665 O GLY A 43 14.400 0.980 16.568 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.198 0.881 19.566 1.00 25.00 H new ATOM 0 HA3 GLY A 43 15.169 2.315 19.302 1.00 25.00 H new ATOM 669 N ILE A 44 13.201 2.584 17.562 1.00 25.00 N ATOM 670 CA ILE A 44 12.380 2.885 16.376 1.00 25.00 C ATOM 671 C ILE A 44 13.242 3.341 15.195 1.00 25.00 C ATOM 672 O ILE A 44 12.932 3.078 14.047 1.00 25.00 O ATOM 673 CB ILE A 44 11.316 3.990 16.715 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.325 4.195 15.553 1.00 25.00 C ATOM 675 CG2 ILE A 44 12.003 5.343 17.031 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.261 3.126 15.399 1.00 25.00 C ATOM 0 H ILE A 44 12.994 3.169 18.371 1.00 25.00 H new ATOM 0 HA ILE A 44 11.869 1.966 16.088 1.00 25.00 H new ATOM 0 HB ILE A 44 10.769 3.644 17.592 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.830 5.157 15.687 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.891 4.255 14.623 1.00 25.00 H new ATOM 0 HG21 ILE A 44 11.245 6.091 17.262 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.667 5.223 17.887 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.581 5.668 16.166 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.620 3.370 14.552 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.737 2.161 15.227 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.660 3.077 16.307 1.00 25.00 H new ATOM 688 N VAL A 45 14.355 3.992 15.489 1.00 25.00 N ATOM 689 CA VAL A 45 15.260 4.476 14.450 1.00 25.00 C ATOM 690 C VAL A 45 15.775 3.300 13.624 1.00 25.00 C ATOM 691 O VAL A 45 15.986 3.406 12.426 1.00 25.00 O ATOM 692 CB VAL A 45 16.478 5.208 15.077 1.00 25.00 C ATOM 693 CG1 VAL A 45 17.308 5.921 14.005 1.00 25.00 C ATOM 694 CG2 VAL A 45 16.041 6.223 16.104 1.00 25.00 C ATOM 0 H VAL A 45 14.658 4.200 16.441 1.00 25.00 H new ATOM 0 HA VAL A 45 14.707 5.171 13.818 1.00 25.00 H new ATOM 0 HB VAL A 45 17.087 4.444 15.561 1.00 25.00 H new ATOM 0 HG11 VAL A 45 18.153 6.424 14.474 1.00 25.00 H new ATOM 0 HG12 VAL A 45 17.675 5.191 13.284 1.00 25.00 H new ATOM 0 HG13 VAL A 45 16.687 6.656 13.493 1.00 25.00 H new ATOM 0 HG21 VAL A 45 16.918 6.717 16.523 1.00 25.00 H new ATOM 0 HG22 VAL A 45 15.398 6.965 15.631 1.00 25.00 H new ATOM 0 HG23 VAL A 45 15.492 5.721 16.901 1.00 25.00 H new ATOM 704 N GLU A 46 15.956 2.164 14.272 1.00 25.00 N ATOM 705 CA GLU A 46 16.488 0.985 13.603 1.00 25.00 C ATOM 706 C GLU A 46 15.455 0.328 12.716 1.00 25.00 C ATOM 707 O GLU A 46 15.799 -0.366 11.773 1.00 25.00 O ATOM 708 CB GLU A 46 17.017 0.012 14.635 1.00 25.00 C ATOM 709 CG GLU A 46 18.138 0.609 15.468 1.00 25.00 C ATOM 710 CD GLU A 46 19.374 -0.259 15.446 1.00 25.00 C ATOM 711 OE1 GLU A 46 19.771 -0.729 16.527 1.00 25.00 O ATOM 712 OE2 GLU A 46 19.907 -0.522 14.355 1.00 25.00 O ATOM 0 H GLU A 46 15.743 2.030 15.261 1.00 25.00 H new ATOM 0 HA GLU A 46 17.306 1.298 12.954 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.203 -0.296 15.292 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.378 -0.886 14.133 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.384 1.601 15.090 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.800 0.735 16.497 1.00 25.00 H new ATOM 719 N GLU A 47 14.189 0.594 12.991 1.00 25.00 N ATOM 720 CA GLU A 47 13.107 0.061 12.172 1.00 25.00 C ATOM 721 C GLU A 47 12.760 1.023 11.033 1.00 25.00 C ATOM 722 O GLU A 47 12.401 0.599 9.950 1.00 25.00 O ATOM 723 CB GLU A 47 11.859 -0.161 13.034 1.00 25.00 C ATOM 724 CG GLU A 47 12.065 -1.112 14.218 1.00 25.00 C ATOM 725 CD GLU A 47 12.493 -2.513 13.795 1.00 25.00 C ATOM 726 OE1 GLU A 47 13.375 -3.089 14.477 1.00 25.00 O ATOM 727 OE2 GLU A 47 11.951 -3.052 12.816 1.00 25.00 O ATOM 0 H GLU A 47 13.883 1.174 13.772 1.00 25.00 H new ATOM 0 HA GLU A 47 13.440 -0.886 11.748 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.519 0.803 13.413 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.062 -0.554 12.403 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.820 -0.694 14.884 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.138 -1.179 14.788 1.00 25.00 H new ATOM 734 N CYS A 48 12.831 2.321 11.308 1.00 25.00 N ATOM 735 CA CYS A 48 12.346 3.341 10.367 1.00 25.00 C ATOM 736 C CYS A 48 13.388 4.210 9.658 1.00 25.00 C ATOM 737 O CYS A 48 13.044 4.905 8.716 1.00 25.00 O ATOM 738 CB CYS A 48 11.395 4.278 11.106 1.00 25.00 C ATOM 739 SG CYS A 48 9.906 3.455 11.752 1.00 25.00 S ATOM 0 H CYS A 48 13.219 2.698 12.173 1.00 25.00 H new ATOM 0 HA CYS A 48 11.881 2.756 9.574 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.929 4.744 11.934 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.092 5.079 10.432 1.00 25.00 H new ATOM 744 N CYS A 49 14.635 4.207 10.109 1.00 25.00 N ATOM 745 CA CYS A 49 15.684 5.015 9.466 1.00 25.00 C ATOM 746 C CYS A 49 16.779 4.110 8.912 1.00 25.00 C ATOM 747 O CYS A 49 17.179 4.238 7.758 1.00 25.00 O ATOM 748 CB CYS A 49 16.281 6.024 10.457 1.00 25.00 C ATOM 749 SG CYS A 49 17.416 7.229 9.686 1.00 25.00 S ATOM 0 H CYS A 49 14.952 3.662 10.911 1.00 25.00 H new ATOM 0 HA CYS A 49 15.233 5.570 8.643 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.469 6.564 10.945 1.00 25.00 H new ATOM 0 HB3 CYS A 49 16.816 5.481 11.236 1.00 25.00 H new ATOM 754 N PHE A 50 17.236 3.164 9.723 1.00 25.00 N ATOM 755 CA PHE A 50 18.229 2.188 9.270 1.00 25.00 C ATOM 756 C PHE A 50 17.539 1.112 8.415 1.00 25.00 C ATOM 757 O PHE A 50 18.184 0.401 7.640 1.00 25.00 O ATOM 758 CB PHE A 50 18.932 1.537 10.468 1.00 25.00 C ATOM 759 CG PHE A 50 19.770 2.501 11.292 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.072 2.841 10.883 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.275 3.058 12.491 1.00 25.00 C ATOM 762 CE1 PHE A 50 21.867 3.727 11.666 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.060 3.916 13.277 1.00 25.00 C ATOM 764 CZ PHE A 50 21.348 4.260 12.869 1.00 25.00 C ATOM 0 H PHE A 50 16.940 3.049 10.692 1.00 25.00 H new ATOM 0 HA PHE A 50 18.980 2.702 8.670 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.181 1.082 11.113 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.572 0.732 10.107 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.472 2.428 9.969 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.271 2.819 12.810 1.00 25.00 H new ATOM 0 HE1 PHE A 50 22.863 3.991 11.342 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.665 4.311 14.201 1.00 25.00 H new ATOM 0 HZ PHE A 50 21.946 4.930 13.468 1.00 25.00 H new ATOM 774 N ARG A 51 16.219 1.023 8.550 1.00 25.00 N ATOM 775 CA ARG A 51 15.376 0.116 7.762 1.00 25.00 C ATOM 776 C ARG A 51 14.129 0.905 7.415 1.00 25.00 C ATOM 777 O ARG A 51 14.036 2.070 7.768 1.00 25.00 O ATOM 778 CB ARG A 51 15.006 -1.144 8.567 1.00 25.00 C ATOM 779 CG ARG A 51 16.173 -2.088 8.827 1.00 25.00 C ATOM 780 CD ARG A 51 16.680 -2.707 7.527 1.00 25.00 C ATOM 781 NE ARG A 51 17.813 -3.616 7.755 1.00 25.00 N ATOM 782 CZ ARG A 51 18.468 -4.272 6.804 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.148 -4.173 5.535 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.466 -5.042 7.134 1.00 25.00 N ATOM 0 H ARG A 51 15.693 1.585 9.219 1.00 25.00 H new ATOM 0 HA ARG A 51 15.900 -0.228 6.870 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.582 -0.838 9.523 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.227 -1.687 8.032 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.982 -1.545 9.314 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.861 -2.877 9.511 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.869 -3.253 7.045 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.983 -1.915 6.842 1.00 25.00 H new ATOM 0 HE ARG A 51 18.120 -3.753 8.718 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.372 -3.576 5.250 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.676 -4.693 4.834 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.736 -5.135 8.113 1.00 25.00 H new ATOM 0 HH22 ARG A 51 19.977 -5.551 6.413 1.00 25.00 H new ATOM 798 N SER A 52 13.195 0.280 6.716 1.00 25.00 N ATOM 799 CA SER A 52 11.949 0.912 6.327 1.00 25.00 C ATOM 800 C SER A 52 10.806 0.407 7.202 1.00 25.00 C ATOM 801 O SER A 52 10.807 -0.756 7.605 1.00 25.00 O ATOM 802 CB SER A 52 11.676 0.560 4.878 1.00 25.00 C ATOM 803 OG SER A 52 12.723 1.047 4.053 1.00 25.00 O ATOM 0 H SER A 52 13.283 -0.686 6.402 1.00 25.00 H new ATOM 0 HA SER A 52 12.025 1.992 6.450 1.00 25.00 H new ATOM 0 HB2 SER A 52 11.589 -0.521 4.768 1.00 25.00 H new ATOM 0 HB3 SER A 52 10.725 0.990 4.564 1.00 25.00 H new ATOM 0 HG SER A 52 12.539 0.814 3.119 1.00 25.00 H new ATOM 809 N CYS A 53 9.837 1.271 7.480 1.00 25.00 N ATOM 810 CA CYS A 53 8.703 0.919 8.332 1.00 25.00 C ATOM 811 C CYS A 53 7.427 1.610 7.862 1.00 25.00 C ATOM 812 O CYS A 53 7.471 2.556 7.079 1.00 25.00 O ATOM 813 CB CYS A 53 8.991 1.336 9.778 1.00 25.00 C ATOM 814 SG CYS A 53 8.796 3.120 10.088 1.00 25.00 S ATOM 0 H CYS A 53 9.813 2.227 7.126 1.00 25.00 H new ATOM 0 HA CYS A 53 8.561 -0.160 8.273 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.324 0.787 10.443 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.009 1.042 10.034 1.00 25.00 H new ATOM 819 N ASP A 54 6.302 1.149 8.385 1.00 25.00 N ATOM 820 CA ASP A 54 4.992 1.745 8.115 1.00 25.00 C ATOM 821 C ASP A 54 4.487 2.371 9.405 1.00 25.00 C ATOM 822 O ASP A 54 4.991 2.052 10.485 1.00 25.00 O ATOM 823 CB ASP A 54 4.003 0.665 7.668 1.00 25.00 C ATOM 824 CG ASP A 54 4.234 0.226 6.242 1.00 25.00 C ATOM 825 OD1 ASP A 54 4.469 -0.979 6.019 1.00 25.00 O ATOM 826 OD2 ASP A 54 4.144 1.081 5.339 1.00 25.00 O ATOM 0 H ASP A 54 6.266 0.346 9.013 1.00 25.00 H new ATOM 0 HA ASP A 54 5.081 2.491 7.326 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.088 -0.198 8.329 1.00 25.00 H new ATOM 0 HB3 ASP A 54 2.986 1.044 7.768 1.00 25.00 H new ATOM 831 N LEU A 55 3.441 3.187 9.314 1.00 25.00 N ATOM 832 CA LEU A 55 2.817 3.800 10.500 1.00 25.00 C ATOM 833 C LEU A 55 2.345 2.739 11.475 1.00 25.00 C ATOM 834 O LEU A 55 2.247 2.963 12.669 1.00 25.00 O ATOM 835 CB LEU A 55 1.620 4.680 10.086 1.00 25.00 C ATOM 836 CG LEU A 55 0.174 4.137 10.091 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.796 5.317 10.089 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.105 3.256 8.859 1.00 25.00 C ATOM 0 H LEU A 55 3.000 3.445 8.431 1.00 25.00 H new ATOM 0 HA LEU A 55 3.570 4.418 10.988 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.631 5.555 10.736 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.822 5.032 9.074 1.00 25.00 H new ATOM 0 HG LEU A 55 0.041 3.525 10.983 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.821 4.946 10.092 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.628 5.927 10.976 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.632 5.921 9.197 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.132 2.892 8.897 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.039 3.843 7.952 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.580 2.408 8.855 1.00 25.00 H new ATOM 850 N ALA A 56 2.025 1.585 10.926 1.00 25.00 N ATOM 851 CA ALA A 56 1.480 0.485 11.678 1.00 25.00 C ATOM 852 C ALA A 56 2.557 -0.170 12.554 1.00 25.00 C ATOM 853 O ALA A 56 2.313 -0.503 13.706 1.00 25.00 O ATOM 854 CB ALA A 56 0.889 -0.485 10.691 1.00 25.00 C ATOM 0 H ALA A 56 2.140 1.387 9.932 1.00 25.00 H new ATOM 0 HA ALA A 56 0.706 0.831 12.363 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.465 -1.335 11.226 1.00 25.00 H new ATOM 0 HB2 ALA A 56 0.106 0.011 10.118 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.668 -0.835 10.013 1.00 25.00 H new ATOM 860 N LEU A 57 3.765 -0.286 12.017 1.00 25.00 N ATOM 861 CA LEU A 57 4.903 -0.801 12.780 1.00 25.00 C ATOM 862 C LEU A 57 5.262 0.249 13.825 1.00 25.00 C ATOM 863 O LEU A 57 5.494 -0.046 14.988 1.00 25.00 O ATOM 864 CB LEU A 57 6.087 -1.052 11.826 1.00 25.00 C ATOM 865 CG LEU A 57 7.340 -1.751 12.388 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.162 -2.300 11.222 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.232 -0.830 13.233 1.00 25.00 C ATOM 0 H LEU A 57 3.986 -0.031 11.054 1.00 25.00 H new ATOM 0 HA LEU A 57 4.660 -1.744 13.269 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.720 -1.648 10.990 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.397 -0.089 11.420 1.00 25.00 H new ATOM 0 HG LEU A 57 6.991 -2.545 13.048 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.052 -2.797 11.607 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.562 -3.015 10.658 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.459 -1.480 10.568 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.094 -1.390 13.595 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.573 0.006 12.623 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.663 -0.451 14.082 1.00 25.00 H new ATOM 879 N LEU A 58 5.282 1.491 13.384 1.00 25.00 N ATOM 880 CA LEU A 58 5.630 2.622 14.208 1.00 25.00 C ATOM 881 C LEU A 58 4.701 2.808 15.415 1.00 25.00 C ATOM 882 O LEU A 58 5.143 3.169 16.503 1.00 25.00 O ATOM 883 CB LEU A 58 5.613 3.820 13.273 1.00 25.00 C ATOM 884 CG LEU A 58 6.146 5.134 13.786 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.823 5.874 12.653 1.00 25.00 C ATOM 886 CD2 LEU A 58 5.027 5.961 14.352 1.00 25.00 C ATOM 0 H LEU A 58 5.052 1.743 12.423 1.00 25.00 H new ATOM 0 HA LEU A 58 6.609 2.479 14.665 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.183 3.555 12.382 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.582 3.980 12.956 1.00 25.00 H new ATOM 0 HG LEU A 58 6.870 4.947 14.579 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.210 6.825 13.019 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.645 5.273 12.266 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.102 6.058 11.857 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.424 6.907 14.719 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.288 6.155 13.574 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.556 5.422 15.174 1.00 25.00 H new ATOM 898 N GLU A 59 3.431 2.495 15.230 1.00 25.00 N ATOM 899 CA GLU A 59 2.423 2.575 16.289 1.00 25.00 C ATOM 900 C GLU A 59 2.716 1.646 17.475 1.00 25.00 C ATOM 901 O GLU A 59 2.336 1.940 18.604 1.00 25.00 O ATOM 902 CB GLU A 59 1.063 2.239 15.669 1.00 25.00 C ATOM 903 CG GLU A 59 -0.128 2.293 16.614 1.00 25.00 C ATOM 904 CD GLU A 59 -0.630 0.923 16.983 1.00 25.00 C ATOM 905 OE1 GLU A 59 -0.058 0.177 17.727 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.743 0.613 16.397 1.00 25.00 O ATOM 0 H GLU A 59 3.060 2.175 14.335 1.00 25.00 H new ATOM 0 HA GLU A 59 2.433 3.586 16.697 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.880 2.929 14.845 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.118 1.238 15.241 1.00 25.00 H new ATOM 0 HG2 GLU A 59 0.154 2.830 17.520 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -0.934 2.859 16.146 1.00 25.00 H new ATOM 914 N THR A 60 3.440 0.563 17.244 1.00 25.00 N ATOM 915 CA THR A 60 3.763 -0.376 18.325 1.00 25.00 C ATOM 916 C THR A 60 4.638 0.264 19.405 1.00 25.00 C ATOM 917 O THR A 60 4.749 -0.250 20.516 1.00 25.00 O ATOM 918 CB THR A 60 4.452 -1.645 17.790 1.00 25.00 C ATOM 919 OG1 THR A 60 5.756 -1.321 17.301 1.00 25.00 O ATOM 920 CG2 THR A 60 3.640 -2.252 16.648 1.00 25.00 C ATOM 0 H THR A 60 3.815 0.307 16.331 1.00 25.00 H new ATOM 0 HA THR A 60 2.810 -0.655 18.776 1.00 25.00 H new ATOM 0 HB THR A 60 4.526 -2.363 18.606 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.677 -0.864 16.438 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.141 -3.148 16.281 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.645 -2.514 17.008 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.553 -1.528 15.838 1.00 25.00 H new ATOM 928 N TYR A 61 5.257 1.389 19.076 1.00 25.00 N ATOM 929 CA TYR A 61 6.096 2.121 20.018 1.00 25.00 C ATOM 930 C TYR A 61 5.307 3.152 20.847 1.00 25.00 C ATOM 931 O TYR A 61 5.908 3.931 21.573 1.00 25.00 O ATOM 932 CB TYR A 61 7.231 2.826 19.261 1.00 25.00 C ATOM 933 CG TYR A 61 8.390 1.913 18.905 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.612 2.004 19.604 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.285 0.966 17.862 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.711 1.166 19.271 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.386 0.131 17.521 1.00 25.00 C ATOM 938 CZ TYR A 61 10.583 0.236 18.230 1.00 25.00 C ATOM 939 OH TYR A 61 11.637 -0.577 17.896 1.00 25.00 O ATOM 0 H TYR A 61 5.193 1.819 18.153 1.00 25.00 H new ATOM 0 HA TYR A 61 6.502 1.391 20.718 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.829 3.261 18.346 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.604 3.650 19.869 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.714 2.722 20.405 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.357 0.874 17.316 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.639 1.245 19.817 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.295 -0.582 16.715 1.00 25.00 H new ATOM 0 HH TYR A 61 11.377 -1.162 17.154 1.00 25.00 H new ATOM 949 N CYS A 62 3.985 3.179 20.773 1.00 25.00 N ATOM 950 CA CYS A 62 3.224 4.124 21.603 1.00 25.00 C ATOM 951 C CYS A 62 3.426 3.826 23.090 1.00 25.00 C ATOM 952 O CYS A 62 3.623 2.683 23.487 1.00 25.00 O ATOM 953 CB CYS A 62 1.734 4.098 21.254 1.00 25.00 C ATOM 954 SG CYS A 62 1.369 4.720 19.577 1.00 25.00 S ATOM 0 H CYS A 62 3.423 2.580 20.168 1.00 25.00 H new ATOM 0 HA CYS A 62 3.603 5.124 21.393 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.366 3.076 21.342 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.188 4.697 21.982 1.00 25.00 H new ATOM 959 N ALA A 63 3.426 4.875 23.907 1.00 25.00 N ATOM 960 CA ALA A 63 3.744 4.729 25.328 1.00 25.00 C ATOM 961 C ALA A 63 2.709 3.907 26.094 1.00 25.00 C ATOM 962 O ALA A 63 3.046 3.189 27.036 1.00 25.00 O ATOM 963 CB ALA A 63 3.901 6.109 25.973 1.00 25.00 C ATOM 0 H ALA A 63 3.212 5.829 23.615 1.00 25.00 H new ATOM 0 HA ALA A 63 4.684 4.180 25.385 1.00 25.00 H new ATOM 0 HB1 ALA A 63 4.138 5.992 27.031 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.707 6.652 25.479 1.00 25.00 H new ATOM 0 HB3 ALA A 63 2.971 6.667 25.869 1.00 25.00 H new